#METABOLOMICS WORKBENCH sdasari_20220217_102845 DATATRACK_ID:3097 STUDY_ID:ST002094 ANALYSIS_ID:AN003420 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 Reversed phase
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Agilent 1290 Infinity
CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um)
#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
(+)-Eudesmin 52422 42660 51510 55046 38749 54571 52147
(2R)-2-Hydroxy-2-methylbutanenitrile +3.5947497 1.13E+07 445577 2520706 2.50E+07 2340742 222982 3.67E+07
(4E,8E,10E-d18:3)sphingosine 47945 41005 45155 44955 42340 43772 39592
(4E,8E,10E-d18:3)sphingosine +11.432125 33269 35495 33175 30918 30463 31743 29275
(4E,8E,10E-d18:3)sphingosine +11.493625 59595 57687 56325 54836 52422 55559 56480
(4E,8E,10E-d18:3)sphingosine +11.649876 38539 39582 37949 36100 31871 37471 34394
(6S)-dehydrovomifoliol +8.883187 72163 57607 66345 66943 65731 62553 66617
(E)-2-Butenyl-4-methyl-threonine +5.195313 66419 220121 160373 88601 155424 176289 149811
(R)-(+)-2-Pyrrolidone-5-carboxylic acid 321841 291348 906602 175008 1103322 779166 273407
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +11.709812 16866 24322 29941 14483 14058 31735 14410
1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol 1 1 1 1 1 1 1
10-Deacetyl-2-debenzoylbaccatin III 72485 57220 83729 98944 73389 85765 68788
10-hydroxy-8E-Decene-2,4,6-triynoic acid 71793 64467 102634 93400 114643 84076 82481
10-keto stearic acid +12.343689 28592 37237 34776 54858 36853 34622 45921
127.9424@0.889625 48692 40387 47731 53012 47196 47566 40822
12-amino-dodecanoic acid 18270 16975 17203 18160 14833 16907 22107
13-Docosenamide 111445 95536 128270 36997 155005 44930 580070
155.9546@0.9081874 1 1 1 1 1 1 1
15-hydroxy stearic acid -12.163124 1 1 1 1 1 1 1
15-hydroxy stearic acid -12.261374 1 1 1 1 1 1 1
17,20-dimethyl Prostaglandin F1? 59417 58168 57033 57033 51693 54551 54360
17,20-dimethyl Prostaglandin F1? +12.883561 30484 29655 31022 32191 25649 27750 28816
173.8765@0.9007499 327808 265535 305070 344757 292090 293215 223562
175.8734@0.90081245 399981 335000 374118 433870 353368 354948 262255
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone 1 1 1 1 1 1 1
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.650563 1 1 1 1 1 1 1
2-(3'-Methylthio)propylmalic acid 32757 39068 31303 27785 25098 29379 31217
2-(3'-Methylthio)propylmalic acid +10.822501 35029 41824 38857 34429 33522 35151 31184
2-(3'-Methylthio)propylmalic acid +12.602812 116473 110793 115629 127942 104201 93277 84258
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane 1 1 1 1 1 1 1
2,2-Dichloro-1,1-ethanediol 1 1 1 1 1 1 1
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate 79381 67959 73527 125200 95071 103482 83827
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.2856245 23913 13547 29893 20050 27050 19636 17701
2,4.6-Trichloroanisole 1 1 1 1 1 1 1
25-hydroxyvitamin D2 / 25-hydroxyergocalciferol 131806 127194 121877 116035 109934 122585 119412
26:2(5Z,9Z)(24Me) 15916 17613 19463 18454 16590 17848 16777
291.7907@0.9009374 226125 176976 207311 235920 245265 192415 143372
293.7877@0.9009999 127336 105481 125513 142561 117743 115253 86712
2-Amino-3-methyl-1-butanol 111321 141598 421005 190467 334238 88548 524410
2-amino-4'-hydroxy-Propiophenone -3.4141874 1 1 1 1 1 1 1
2E,4E,8E,10E-Dodecatetraenedioic acid 70541 88783 134210 89428 141561 100552 114442
2E-hexenol 3021753 2969394 3819457 2444595 3312504 3710525 3250401
2'-Hydroxy-2,4',6'-trimethoxychalcone +10.595875 199999 205247 193670 201566 120954 197025 122248
2-Iodophenol 116227 122980 128480 82829 108799 129210 176908
2-methyl-tridecanedioic acid +11.010625 3540961 3339835 3126057 2699449 2095986 1911670 1617454
2-methyl-tridecanedioic acid -10.990562 1 1 1 1 1 1 1
2-Oxo-4-hydroxy-5-aminovalerate 1 1 1 1 1 1 1
2-oxo-octadecanoic acid -12.331188 1 1 1 1 1 1 1
2-propyl-tridecanoic acid 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid -10.603313 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.0494995 1033537 984877 1022830 918145 830597 850843 908634
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.3793125 127033 51756 98186 15918 141174 88504 409467
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.894125 205492 193197 459989 66409 528174 327673 5505404
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.5893755 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.709938 1 1 1 1 1 1 1
3?-Hydroxy-5?-chol-7-en-24-oic Acid 103086 59158 68182 57136 53568 87058 128892
301.819@0.89331245 63077 53415 62793 67741 64355 60350 45855
3-Acetamidopropanal +1.045 396326 1329079 517478 486850 2334856 1052525 927751
3-Butylidene-7-hydroxyphthalide 37262 34675 37522 35576 37863 37554 36653
3-Butylidene-7-hydroxyphthalide +11.980751 38439 39221 40878 40777 41897 39023 37463
3-Dehydrocarnitine +3.5965626 87589 284328 251277 47172 82170 65068 80300
3-Hydroxy-1-indanone +10.597 83781 72139 69855 84207 80506 71472 80162
3-Hydroxy-1-indanone +6.8403754 72300 71613 76165 62785 79154 73893 74275
3-hydroxy-3-methyl-2-oxo-pentanoic acid 274489 258081 224554 183648 135534 111976 92559
3-ketosphingosine 7634 9233 47857 44016 8545 8100 14657
3-ketosphingosine +11.975686 45248 31101 40002 41539 30752 29759 38471
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol 6867942 2969052 9428027 496505 1444206 2093352 436293
4,5-epoxy-17R-HDHA 53606 49220 46805 54127 48215 51084 48237
4-Amino-2-methyl-5-phosphomethylpyrimidine 158997 153947 163086 157720 145938 158230 138240
4'-Hydroxytrimethoprim 16020 30551 27318 22243 29558 14789 34584
4'-Hydroxytrimethoprim +7.9788747 109938 121426 79815 44662 149657 133863 109798
4-keto palmitic acid 205623 229112 245007 546946 172056 174755 269338
4-Methylhistamine 1 1 1 1 1 1 1
4-PIOL 199240 21871 233832 137151 344895 200456 207396
57.959@0.8974375 1008465 929014 1028569 1103457 958894 965939 816533
59.9557@0.8976251 294117 268188 283503 296978 270634 253530 229063
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid 53682 28292 100931 250196 550040 35381 21536
5-Hydroxymethyl-2-furaldehyde +11.819752 64974 61452 66390 64492 60734 69917 64769
5-methyl-octadecanoic acid 23609 24279 26346 26710 22236 24844 25762
5S-HETE di-endoperoxide 11410 12525 12029 12806 11686 10897 13705
6,8-dihydroxy-octanoic acid 1 1 1 1 1 1 1
6-ethyl-dodecanoic acid 1 1 1 1 1 1 1
82.0032@0.88031244 207646 196063 198685 215515 195898 174634 182073
9-hydroxy-16-oxo-hexadecanoic acid +12.447687 46271 44540 42848 58451 53139 50079 41754
Acetophenazine 375497 363717 576784 305727 1161036 157224 1020982
Acetylcholine 3623058 1124909 1.54E+07 3.14E+07 9438539 5588742 3.35E+07
Acetylenedicarboxylate 1 1 1 1 1 1 1
Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- -10.724501 1 1 1 1 1 1 1
Aclacinomycin S 1 1 1 1 1 1 1
Ala Trp Ser 22765 16723 20163 13335 14951 13523 22089
allopurinol +1.6051251 269387 295882 409142 259572 500814 488369 207147
Alloxydim 1 1 1 1 1 1 1
all-trans-hexaprenyl diphosphate 2076769 946107 129345 332073 29128 60284 650821
aluminum acetate 1 1 1 1 1 1 1
Anhalonidine +1.3523124 74477 98149 199579 63765 138092 72231 49824
Aspidinol 1 1 1 1 1 1 1
Avermectin A1a monosaccharide +11.7942505 58197 63264 63610 67688 53957 63106 62669
Benzal chloride 1 1 1 1 1 1 1
Betaine +1.23025 2069902 289880 1377689 3148966 692473 405291 6572755
Bis (2-hydroxypropyl) amine 315507 363331 746411 335989 425924 380727 334954
Bis (2-hydroxypropyl) amine +1.6224375 222805 243558 481399 228611 277446 255702 233432
Buthiobate 1 1 1 1 1 1 1
C10 H22 O4 89056 92443 75633 54260 87494 68206 68568
C10 H8 N O S3 58598 53457 62079 69284 58003 58788 46432
C11 H12 N4 O 143312 135106 141476 136328 114753 133637 130815
C11 H6 Cl2 N5 O6 S4 1 1 1 1 1 1 1
C12 H17 O2 1 1 1 1 1 1 1
C12 H2 O15 1 1 1 1 1 1 1
C12 H23 N O3 53265 44541 33871 55152 34366 39759 31255
C12 H25 Cl N4 O2 S4 1 1 1 1 1 1 1
C12 H26 O3 227194 228093 267410 162975 259247 228141 219673
C12 H26 O3 +11.065876 80310 31359 40455 46897 43131 39331 29597
C12 H26 O7 490555 153511 170030 178678 119811 134520 158497
C13 H20 O4 1 1 1 1 1 1 1
C13 H25 N O3 256797 203388 212802 237344 162445 207324 258792
C13 H27 N5 O2 S 261265 208323 74162 179151 130365 160480 167402
C13 H28 O3 48826 33819 37900 21633 33829 41286 43596
C13 H3 Cl N3 O9 S2 1 1 1 1 1 1 1
C13 H30 N3 O3 69682 72422 72637 71195 73158 66102 67966
C14 H3 Cl N S4 1 1 1 1 1 1 1
C14 H30 O3 270199 171259 89539 303034 185234 106267 120263
C15 H2 N O S5 1 1 1 1 1 1 1
C15 H26 N5 O5 1 1 1 1 1 1 1
C15 H32 O3 63102 62141 61881 67353 63503 57610 56834
C16 H34 N2 O2 26451 30061 33213 31197 27529 29491 26050
C16 H34 O3 90627 92571 97548 103925 94944 91043 100545
C16 H34 O4 41811 38323 32297 150203 36035 34859 37176
C16:4n-4,8,10,14 51709 48118 49552 53706 51664 55061 48728
C17 H30 N4 25956 26022 25159 21056 21756 16664 18587
C17 Sphinganine 81705 84474 90592 92868 81642 91484 84615
C18 H38 O4 57752 61109 60352 62757 62483 48029 63247
C19 H33 N15 O2 70487 69686 67313 57502 63658 60246 63373
C19 H36 N7 40016 37474 37347 37705 39796 35383 40270
C19 H38 N2 O3 71414 72249 103772 99111 127191 68326 98700
C19 H40 O5 36428 37286 34203 36599 30540 33255 31903
C19 H41 N 103146 92973 93767 103541 89677 95497 92311
C20 H29 N6 O20 1 1 1 1 1 1 1
C20 H34 N7 26111 19378 22359 21771 27413 21249 25701
C20 H34 N7 +11.998876 8090 20655 38948 29582 10368 10559 9972
C20 H41 N8 O 19223 18918 18295 19401 17928 16119 18000
C20 H42 N3 O5 1 1 1 1 1 1 1
C21 H37 N 25742 29049 30030 29750 31958 28990 27939
C21 H37 N +12.494438 234644 240929 367995 228415 341724 217246 396209
C21 H40 O5 131801 92172 116460 123558 126260 106839 139668
C21 H40 O5 +12.089812 109332 29141 36773 104741 97565 82863 102123
C21 H42 N2 O3 25695 25257 24157 28028 30626 24658 22584
C21 H43 N8 O 24089 23585 21840 22436 23191 23110 25469
C22 H44 S2 54096 23904 37733 51383 62687 8502 65567
C22 H48 N3 O2 S2 1 1 1 1 1 1 1
C23 H41 N +11.98425 37779 40157 40206 41677 45051 36141 39775
C23 H41 N +12.186501 89668 89116 87809 87646 89519 87082 84299
C23 H42 N9 O 18882 20745 18936 16711 16240 17738 19528
C24 H24 N3 O2 93569 81292 88904 91259 81220 91672 49434
C24 H49 N3 O4 +13.289749 19903 19135 18273 10193 15753 14337 58570
C24 H5 Cl N6 O16 S 1 1 1 1 1 1 1
C25 H45 Cl N6 O13 1 1 1 1 1 1 1
C25 H49 N5 O9 1492152 908653 302126 452246 106123 128015 810872
C26 H17 Cl N7 263833 272633 266269 296517 255364 228792 213280
C27 H39 N2 O2 S4 33119 17527 34351 32278 32565 29826 29928
C27 H46 O3 S 1 1 1 1 1 1 1
C27 H53 N5 O10 1116100 784730 248078 530070 83615 101726 684723
C28 H20 N3 O2 1 1 1 1 1 1 1
C28 H42 N7 O10 1335745 1346246 1032115 1066446 708399 1029715 1307330
C3 H2 N4 O S2 1 1 1 1 1 1 1
C3 H6 O6 S3 1 1 1 1 1 1 1
C3 H7 Cl N2 O2 S4 51739 41409 48066 49550 70510 44477 42612
C3 O2 1264525 1188532 1281661 1322793 1184846 1231905 1108176
C30 H48 N9 O10 308694 304326 255495 257812 162095 242516 301535
C30 H52 O3 S 1 1 1 1 1 1 1
C30 H52 O3 S -13.720812 1 1 1 1 1 1 1
C31 H48 N6 O11 78919 78184 68655 70805 43814 61488 76660
C31 H59 N8 O4 13925 13216 13981 15030 12352 11858 14338
C32 H33 N3 92683 112749 99394 106838 90151 109509 101817
C32 H45 N15 O 13003 14616 13143 15014 9664 13558 15009
C32 H57 N15 23884 21100 27834 23725 18483 22624 23867
C33 H55 N15 O 27804 26351 22749 30019 25248 19814 17687
C34 H63 N18 O 20222 19946 20518 20926 15788 19084 19366
C35 H47 N8 O3 +11.848999 29796 27582 27444 30060 25184 28935 26043
C36 H23 Cl N O2 409920 477196 538959 700651 574305 479472 379066
C37 H80 N15 O3 186035 159770 142128 125706 109226 185448 108933
C4 H2 N2 O8 1 1 1 1 1 1 1
C4 H4 N2 O6 S 1 1 1 1 1 1 1
C4 N S2 171304 154674 175978 175663 173692 165678 147110
C40 H44 N O9 1 1 1 1 1 1 1
C40 H84 N3 O2 S2 1 1 1 1 1 1 1
C43 H68 N13 O 10267 10862 10139 10103 7405 10109 10285
C45 H67 N8 O8 65169 63134 57772 65131 62234 58621 61131
C46 H29 Cl N3 O S 18846 35167 42026 42888 35523 41096 21666
C5 H11 N6 O 3031291 2826055 2628247 2781281 2652623 2851237 2711236
C5 H13 N O2 S2 49552 25939 124797 338652 460776 31761 19158
C5 H7 N4 S2 1 1 1 1 1 1 1
C50 H34 Cl S 365321 601285 797374 830119 688851 693891 434066
C50 H67 N18 O2 57824 54811 42397 40310 44073 48851 49527
C6 H14 O4 +3.225875 142679 88443 102883 67550 97372 75438 71426
C6 H2 N3 O2 S 1 1 1 1 1 1 1
C7 H Cl N4 O3 S2 1 1 1 1 1 1 1
C7 H13 Cl2 O4 1 1 1 1 1 1 1
C7 H2 Cl2 N2 S4 61817 50766 61298 68742 66164 58913 45471
C7 S5 109423 90802 107752 119108 114222 100230 79134
C8 H Cl N2 O S 397204 346411 400432 414820 388736 363605 316700
C8 H18 O3 123661 136648 141975 122844 151049 167811 207672
C8 H18 O5 +3.6973128 375331 185330 217618 311892 162325 193765 191846
C8 H4 O3 58832 49765 82186 77729 77087 72877 67889
C8 H4 O3 +11.980438 93481 93899 100781 91287 91721 104279 91899
C8 H5 Cl O13 S 1 1 1 1 1 1 1
C9 H19 N O 689391 658007 694095 680991 629389 691680 642752
C9 H2 N O4 S2 79209 78077 105546 118404 114431 89984 61266
C9 H2 N2 O5 S 1 1 1 1 1 1 1
Camptothecin +12.603 44745 49603 51890 54018 45866 39387 34735
Camptothecin +13.1518755 165975 184140 199539 249128 206013 190057 142657
Camptothecin +13.647939 28649 41586 55195 57862 43295 44078 28535
Carnitine 205883 192637 314860 333726 127782 159999 635943
Cassaidine 30359 33885 31404 16639 32658 18993 53415
Cassaidine +13.289437 21331 19851 18768 12023 17253 15952 59352
CAY10594 -8.029313 1 1 1 1 1 1 1
CB-13 20939 20716 20118 21273 19368 21664 17195
Celiprolol 42516 37380 25857 26674 17872 22022 40531
CerP(d18:1/20:0) 23358 25612 32696 22721 24569 27090 23665
Chloroform 368493 318577 360741 397366 333290 341933 273240
Chloromebuform 42430 37783 51073 31503 35235 20353 49033
Chloromebuform +8.424125 206332 199341 210672 166216 104799 212174 190203
cis-Zeatin +3.676875 1046670 336661 961239 411982 768884 325688 866914
Clonidine 1 1 1 1 1 1 1
Confertifolin 32551 27129 28534 30249 27445 26736 27759
Cys Lys Gly 1 1 1 1 1 1 1
D-Aspartic acid 37139 21455 60272 36255 45895 37488 120922
Deoxymiroestrol 36647 30573 30936 32630 32299 34705 33780
Deoxymiroestrol +11.666751 186139 192533 193819 201644 191720 198756 202209
Deoxymiroestrol +11.729811 167588 175872 158321 173769 169320 166287 176021
desmethylnortriptyline glucuronide 1 1 1 1 1 1 1
Desomorphine 34285 33058 32480 34568 29567 30713 33579
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) 1 1 1 1 1 1 1
Di(2-ethylhexyl) adipate 275675 130251 128398 278767 218414 259052 261601
Dicyclohexyl phthalate 46483 44373 45865 45292 41475 46787 44959
Didesmethylloperamide 17671 11425 12757 11869 14680 7949 19452
Dihydrogedunin 14606 12541 22252 26407 16720 20626 13451
Dihydrolipoamide 1 1 1 1 1 1 1
Dihydrolysergic acid amide 1 1 1 1 1 1 1
Diisobutyl phthalate 233263 205303 250616 202791 226773 223509 211006
Diisobutyl phthalate +11.980688 381636 385087 380916 387861 392787 382225 386078
Diisopropyl phosphate 160805 154928 162363 150815 145805 154413 148409
DMPO +4.48575 209460 168499 244749 233270 218219 252679 220952
dodecanamide 36866 34413 40496 32295 37140 35668 35967
Doisynoestrol -10.012501 1 1 1 1 1 1 1
D-threo-3-Methylmalate 92062 95602 98427 102412 88764 84769 74257
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate 16299 7723 27801 13051 19572 12308 8021
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.001 28748 13401 42548 21196 37373 12564 18472
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.134688 2801299 2144510 3264450 3998925 2973365 3259638 2766116
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.285313 101250 62468 107693 78632 90746 80891 73128
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.499437 42784 20500 68564 30404 22007 24421 14710
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.558749 213959 124134 294003 199850 269591 196823 144864
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +9.711437 34162 30848 60572 37090 50169 31249 21675
Gemfibrozil, metabolite II -11.626187 1 1 1 1 1 1 1
Glutinosone 52739 52596 45534 50639 48999 44383 39340
Heptyl p-hydroxybenzoate 30703 29687 23298 22864 30737 28245 21068
Hymenoflorin 35540 30276 40882 48781 38233 43843 35830
Ile Cys Pro 55816 59518 57783 60858 55760 58552 56509
Ilexolide A 27664 22225 25303 28283 27887 26402 26313
Indinavir 20520 20805 17105 16819 18434 19193 16808
Isosakuranetin 5-O-glucoside 1 1 1 1 1 1 1
Istamycin AO 755195 332330 65925 192258 67827 88194 192856
I-Urobilin +6.974125 4308804 26662 5919062 5971314 5481135 287287 3.28E+07
Kuwanol D 1 1 1 1 1 1 1
Kuwanol D -11.650625 1 1 1 1 1 1 1
Lacidipine 173716 145808 198960 248576 187674 210523 177912
lambda Isostearic acid 1 1 1 1 1 1 1
Lauryl hydrogen sulfate 1 1 1 1 1 1 1
Leu Thr Thr -9.453813 1 1 1 1 1 1 1
L-Homotyrosine -10.097188 1 1 1 1 1 1 1
Lisuride 1 1 1 1 1 1 1
Losartan 1 1 1 1 1 1 1
Lys Lys Lys 247032 249393 70378 74711 221132 228054 233361
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid 471062 439219 462050 460246 473756 454083 452955
Malyngamide H +14.048874 292596 292894 269413 272004 247861 285966 261052
Meradimate 1092638 1113908 1101983 1101689 1066397 1069729 1018549
Metalaxyl-M 1 1 1 1 1 1 1
Methacholine 1.12E+07 7356361 1.94E+07 2.25E+07 9983387 6190937 8319280
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 348122 298929 270447 287953 568314 276251 329590
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -10.576062 1 1 1 1 1 1 1
MG(0:0/18:0/0:0) 88641 33858 24245 13807 13887 60019 151265
MG(0:0/18:0/0:0) +13.7345 2772926 1460080 1054069 894108 862247 2147053 4380377
MG(16:0/0:0/0:0)[rac] 502104 304611 216984 220414 175835 316721 598289
MG(18:1(9Z)/0:0/0:0) 41677 40582 42160 43285 38460 41337 40321
MG(20:1(11Z)/0:0/0:0) 67785 69273 76333 75929 70235 72589 68142
MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd 1 1 1 1 1 1 1
Montanin 160595 136598 124389 87278 50648 41743 25561
Multifidol 150461 142721 159532 130451 166861 154425 128935
N1,N4-Diacetylsulfanilamide 20112 19006 23642 26141 20943 22374 20165
Nabam 1 1 1 1 1 1 1
Nandrolone phenpropionate +14.048813 99130 98554 85331 90598 60842 86482 86103
N-Carboxyethyl-?-aminobutyric acid 134907 462791 191944 89791 122227 125911 147624
N-methylundec-10-enamide 279185 351117 231336 101219 399953 347790 298598
N'-Nitrosoanabasine 1 1 1 1 1 1 1
Nonate 30680 32465 33507 21318 16922 62847 32379
Nonate -6.1909385 1 1 1 1 1 1 1
Octhilinone 64848 60753 59113 55796 60141 60480 58904
Oleamide 54957 48649 44724 43357 51178 59892 54322
Onchidal 33411 37115 26090 20726 25503 27707 27942
Orthothymotinic Acid -8.804187 1 1 1 1 1 1 1
PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 61447 35667 24907 20843 17545 46893 84410
Parishin C 30438 52850 69280 75443 58184 62201 38007
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) 16632 15320 16949 16309 13455 16264 15286
Pederin 16117 17889 16984 16197 16543 17679 16740
Penicillin X 55256 56992 60239 58802 59531 58915 56662
Pentachloroethane 80714 70451 78918 80906 77685 70563 55864
Pentachlorophenol 91581 82308 98924 102174 94974 91432 75363
Perindopril 34723 27837 21800 19200 15922 28134 39541
PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 25357 39181 46867 22351 81501 19818 20199
PG(22:2(13Z,16Z)/0:0) -9.453875 1 1 1 1 1 1 1
Phytuberin 61055 60792 49334 56585 55136 52383 54587
Phytuberin -10.07875 1 1 1 1 1 1 1
Phytuberin -13.4278755 1 1 1 1 1 1 1
Phytuberin -13.720374 1 1 1 1 1 1 1
Phytuberin -9.453625 1 1 1 1 1 1 1
PI(12:0/12:0) +11.812812 54788 53041 55956 55071 46639 49589 53686
PI(22:1(11Z)/0:0) +11.831626 40898 39814 37318 39465 37037 44098 37576
Picolinic acid +1.5793749 81440 113119 147350 139580 265845 126760 293839
Pirimicarb 295673 173442 178021 188800 149544 142176 155670
Pregna-4,16-diene-3,11,20-trione -10.914187 1 1 1 1 1 1 1
Pregna-4,16-diene-3,11,20-trione -11.025813 1 1 1 1 1 1 1
Pregna-4,16-diene-3,11,20-trione -11.168564 1 1 1 1 1 1 1
Propiomazine 91320 90847 93930 90103 84991 87139 90897
PS(P-16:0/0:0) +11.699564 91282 86666 94270 81339 68610 89038 82979
PS(P-20:0/0:0) 1856406 852491 105795 230148 24345 52728 636309
Quinacetol 48861 81598 166070 56760 369946 108064 318492
Resolvin D4 90876 81582 85991 90610 84189 82213 84474
Rishitin 1 1 1 1 1 1 1
Rishitin -11.446188 1 1 1 1 1 1 1
Ser His His 1 1 1 1 1 1 1
Stoloniferone G 15249 17359 20889 18809 9861 16623 10025
Strictosidine aglycone 9864 8868 10028 9603 8268 9655 9331
Strigolactone ABC-rings 37284 38079 34452 32869 29483 16970 29729
Sulfaphenazole 73944 111412 101701 85470 68958 76134 73278
Tacrolimus 13531 13869 11193 12913 11690 12781 13624
Tacrolimus +11.775501 66832 76426 64419 68479 56134 70342 61979
Tetradecyl sulfate 1 1 1 1 1 1 1
Tetradecyl sulfate -11.0895 1 1 1 1 1 1 1
THTC 124189 87640 221429 130632 310002 197492 308528
Thyrotropin releasing hormone 1 1 1 1 1 1 1
trans-2-Phenylcyclopropanecarboxylic acid +11.666374 80086 73509 76301 86295 76459 83915 80651
trans-2-Phenylcyclopropanecarboxylic acid +11.726624 71662 67545 72308 75239 72487 67881 68016
trans-3-Aminocyclopentane-1-carboxylic acid 97924 39319 189010 69294 181694 67624 196174
trans-3-Aminocyclopentane-1-carboxylic acid +1.085125 659111 1.63E+07 1063057 293143 109640 81842 51322
Tributyl phosphate 205552 160063 166851 212133 212263 155949 155236
Tributyl phosphate +11.419937 235665 239513 217905 131134 266413 225839 222661
Trihomomethionine 1 1 1 1 1 1 1
Triphenyl phosphate 32005 34157 37804 35322 33021 34136 29361
Triphenylphosphine oxide 167754 174854 160373 165969 155909 173269 162874
Tropicamide 1 1 1 1 1 1 1
Ubiquinone 28508 27759 22071 30699 30427 35298 26695
Uplandicine 1 1 1 1 1 1 1
Zearalanone 60271 62855 69209 72303 62046 77476 77716
Zopiclone 153431 156417 164192 138222 107248 130025 114533
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol 1 1 1 1 1 1 1
(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol 92166 88442 90315 94035 82531 80498 91340
(R)-Lactate -1.3878 1 1 1 1 1 1 1
109.0015@0.8355333 44322 24734 113240 233974 473625 33429 18633
10-keto stearic acid +12.417466 10389 15633 19755 21816 15168 18618 19943
14E-Octadecenal 31863 16656 13197 10178 1 24920 45098
15-hydroxy stearic acid -12.077067 1 1 1 1 1 1 1
16?-Hydroxy-17-epistanozolol 29966 35698 34266 1 31410 40511 26629
161.8496@0.9232666 1 1 1 1 1 1 1
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione 29440 27862 30776 1 27898 33970 29295
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.486068 1 1 1 1 1 1 1
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.535733 1 1 1 1 1 1 1
18-oxo-Resolvin E1 12557 12000 11074 11272 9928 12565 10793
2-(3'-Methylthio)propylmalic acid +11.922 22773 23773 21931 18497 13679 16974 20504
2-(3'-Methylthio)propylmalic acid +13.648602 24599 47523 56377 65245 51733 49209 16864
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.5576 21079 1 30224 18771 28399 20760 18743
2,3,6-Trichlorobiphenyl 1 1 1 1 1 1 1
2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone 22013 21304 20886 20697 21023 22069 19878
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.757935 21853 20241 24259 16824 1 17242 22572
250.178@6.948333 18150 20260 17985 18499 21834 13177 14747
289.7935@0.9012667 113018 94552 106185 118500 102919 101031 1
2-amino-4'-hydroxy-Propiophenone 1 293527 686557 1093301 1325579 554407 1041666
2-Methylbutyroylcarnitine +9.005066 135865 1 33554 28631 55434 34366 13080
2-Oxosuccinamate 1 1 1 1 1 1 1
2R-aminoheptanoic acid 724979 553044 383972 58199 132512 94053 1
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.010135 55167 51466 48438 19599 32455 36494 30600
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.658465 1 1 1 1 1 1 1
393.7567@0.88833326 1 1 1 1 1 1 1
3-Dehydrocarnitine +3.0684664 1 178758 39977 197660 95304 61398 180532
3'-Deoxystreptomycin 6,3''-bis-phosphate 17407 30426 42575 44159 35174 39065 23407
4-(Trimethylammonio)but-2-enoate +1.2657334 132080 85079 531849 1 338988 40752 683680
4E,9Z-Tetradecadienal +10.130666 49455 67240 27989 1 45986 26086 48981
4-Hydroxyethinylestradiol 1 1 1 1 1 1 1
4-Hydroxyethinylestradiol -10.454134 1 1 1 1 1 1 1
4-keto palmitic acid +10.478467 221599 251398 269355 725821 176969 183900 265597
4-Prenylresveratrol +11.011469 88003 78798 78941 71206 1 49097 51129
4-Sulfobenzyl alcohol 1 1 1 1 1 1 1
5-Hydroxyectoine 256206 893666 1313692 1 847730 1243438 1509130
6,8-Dihydroxypurine -1.6098667 1 1 1 1 1 1 1
6,9,12,15,18-Tetracosapentaynoic acid 16326 15384 16559 15904 15620 14912 13996
Ac-Tyr-OEt 79183 75729 77081 78428 65473 71856 71506
AminoDHQ 20302 43276 1 36504 24008 28957 19870
Avermectin A1a monosaccharide 14109 14475 1 14496 12028 15403 13149
beta-D-Gentiobiosyl crocetin 22758 25616 18520 20274 12525 17283 26537
Betaine 4263525 834310 5699372 99773 1070853 3946462 192474
Betaine +1.2870667 1 252134 412496 246329 1048848 409361 961192
Bioresmethrin 1 1 1 1 1 1 1
Bis (2-hydroxypropyl) amine +2.9927332 98214 83979 86335 84750 79044 87524 52586
C10 H2 Cl2 N O3 S4 40649 33711 43398 43232 40038 1 31517
C10 H2 N3 O 129000 34918 112687 122529 86005 94387 87138
C10 H2 N3 O5 S2 1 1 1 1 1 1 1
C12 H29 N11 O5 27799 23758 28265 22954 17555 25970 1
C13 H16 N14 O5 53337 50391 48740 50715 43702 47282 46443
C13 H25 N O2 +8.807467 44759 97429 121793 59955 161083 87229 42168
C13 H29 N 41283 38969 31447 37262 39244 40566 41889
C13 H5 Cl N2 O14 S2 1 1 1 1 1 1 1
C14 H27 N10 O 26402 30927 23519 21629 21660 27338 1
C14 H6 N2 O16 S2 1 1 1 1 1 1 1
C15 H2 O17 1 1 1 1 1 1 1
C15 H31 O8 323435 278338 106379 325716 1 103800 221508
C17 H32 N7 17043 17515 16150 16198 15131 12258 10880
C17 H32 N7 +11.774 18825 18171 18805 20109 1 17593 19563
C17 H37 N +11.545199 123222 116750 104739 119366 113435 117521 123892
C23 H41 N 16262 16565 1 18833 18321 17918 16373
C23 H46 N2 O3 27806 1 25776 25291 24720 31184 16605
C23 H47 N8 O2 17135 18476 16383 16979 16941 16587 1
C29 H22 Cl N4 O29 S 1 1 1 1 1 1 1
C30 H36 N19 O 1 1 1 1 1 1 1
C30 H53 N8 O4 42649 40922 42069 44456 39222 48928 41846
C33 H43 N8 O2 21270 21280 22996 13586 17242 20448 19607
C34 H27 Cl N13 O 15743 22084 28393 31207 26122 26311 15841
C4 H3 Cl O3 S2 78274 1 78267 83026 77493 75156 63710
C44 H61 N15 O3 10854 12001 9413 13058 13173 12563 12047
C46 H59 N18 20451 16558 15407 46652 39527 57149 43677
C48 H72 N3 O7 104142 105767 1 91342 68154 91037 93248
C5 H3 N2 O S 83066 75289 79102 94574 261172 87538 76197
C5 H5 Cl O9 S 55698 49156 81765 1 54332 58695 46428
C6 H Cl N4 O7 S 1 1 1 1 1 1 1
C6 H Cl3 N2 O S 72802 67071 75552 85452 1 73004 59727
C7 H4 Cl2 O11 S 1 1 1 1 1 1 1
C8 H Cl N2 O3 S 1 1 1 1 1 1 1
C8 H6 O2 S5 1 1 1 1 1 1 1
C8 N O2 S 44237 37348 54687 59063 53046 49276 1
C9 H2 N2 O3 S 388683 327987 371336 397508 355536 351662 301854
C9 H27 N8 O7 953520 1222092 299453 334496 61861 61248 232994
C9 H7 N5 1 124320 30261 46277 40152 32521 33207
C9 H8 N5 O2 S 38386 43371 47579 45160 41751 35227 31097
Callytriol C -10.9184 1 1 1 1 1 1 1
Callytriol C -10.988733 1 1 1 1 1 1 1
Capillartemisin B 49623 52454 39409 56486 53428 57822 57506
Capsi-amide 19699 20603 19279 21814 21888 22219 23856
CAY10589 1 1 1 1 1 1 1
cholesteryl beta-D-glucoside 20983 28006 11940 26203 26687 19925 1
cis-Caryophyllene +10.393535 68480 20340 95053 68815 58449 17520 89968
cis-Caryophyllene +10.4766 77775 24992 25557 1 57512 68517 23330
Cys Val Gly 7624 23677 77225 1 35809 34764 39596
Derricin +5.4273334 172342 23466 181129 115342 248851 29260 1267416
Dihydrolevobunolol 486571 484430 517326 1 487238 507021 496360
Dinoterb -11.046 1 1 1 1 1 1 1
Divinylchlorophyll a 49304 68496 61177 36973 1 40950 57253
DMPO 97190 19432 710848 2849722 1312739 41858 5439071
D-Xylulose 357818 345915 276490 1 475754 621872 501762
Ferimzone 1 23907 20197 18657 24505 13803 29708
Fusicoccin A 18547 13961 16807 16259 12938 11533 15362
HC Yellow No. 4 -3.4049997 1 1 1 1 1 1 1
Isopropenylacetic acid 184993 168264 152323 117187 81073 69229 61362
Ivermectin B1a 19935 24615 23203 21925 20173 23339 22565
L-Alanine, N-propyl- 7029871 263539 197431 8543663 374597 59590 1.13E+07
L-Alanine, N-propyl- +2.2664669 175011 342543 778081 144124 1602268 631845 1254509
L-Histidine 59297 57272 242605 98559 419426 50345 238224
Lyngbyatoxin 16144 14253 17722 14958 14164 16846 17811
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -9.661733 1 1 1 1 1 1 1
MG(16:1(9Z)/0:0/0:0) 1 1 1 1 1 1 1
MG(22:1(13Z)/0:0/0:0) 17056 19274 22019 20584 18672 16288 19941
MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd 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- 14173 15071 13695 12741 14016 7858 11701
Montanol 1 1 1 1 1 1 1
N-Acetylserine 1001519 1452530 1031578 625795 1137306 900654 1232244
Neoilludin A 52571 29542 61085 41548 10690 10437 1
Noruron 29722 39747 392068 31095 75240 1 52620
N-stearoyl valine 25323 26038 29706 15305 25199 8645 25183
Ochotensine 1 1 1 1 1 1 1
Onchidal +9.473535 27804 18242 27493 22932 14196 23330 21609
Pantothenic Acid -3.6637335 1 1 1 1 1 1 1
para-Phenylenediamine 527416 437202 488192 505242 419836 500330 475148
PE-NMe(18:0/18:0) 11443 10405 9942 9568 8764 10594 9678
Phenyl glucuronide +4.0656 34606 147006 61403 58882 233915 20392 154341
PI(12:0/12:0) +11.752801 12254 14163 14147 11989 10977 12275 11985
PI(22:1(11Z)/0:0) +11.772334 10336 10639 10041 10274 1 9578 10405
p-menthane skeleton 96692 93757 88656 95459 93292 101962 86697
Promacyl 1 1 1 1 1 1 1
RO 40-5966 (Methylmibefradil Metabolite) 45442 37290 26432 22986 14568 19906 47677
Silafluofen -11.528934 1 1 1 1 1 1 1
Sophoracoumestan B 42701 1 61660 32110 91255 48503 46231
Stovaine 1 1 1 1 1 1 1
Symphytine 771260 415332 283176 456209 56738 30437 24169
Tetradecylamine 171889 165041 157065 159809 140301 143414 126360
Thyrotropin releasing hormone -10.077534 1 1 1 1 1 1 1
Trinexapac-ethyl 1 1 1 1 1 1 1
Val Lys +1.094 480358 260511 228853 970156 4826848 80012 329256
(6S)-dehydrovomifoliol -8.570214 1 1 1 1 1 1 1
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene 17536 29703 15111 13457 16858 14308 24496
10-keto stearic acid 69197 46195 12851 58162 1 51416 63504
12,13-dihydroxy-11-methoxy-9-octadecenoic acid 17380 12872 18858 16778 17368 11973 15336
15-hydroxy stearic acid 1 1 1 1 1 1 1
18-hydroxy-9R,10S-epoxy-stearic acid 1 71391 88917 683564 58910 70079 77592
18-hydroxy-9R,10S-epoxy-stearic acid +10.478 76679 75710 99522 930608 55131 1 88031
19-hydroxy-Resolvin E1 +11.994784 13340 14356 1 16285 9662 14477 12699
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 1 1 1 1 1 1 1
233.8322@0.90128565 442666 368671 427087 479848 400761 401829 298596
2'-Deoxymugineic acid +1.2750714 1 103955 160524 718214 149201 21635 43895
2-oxo-octadecanoic acid 1 1 1 1 1 1 1
2-Phenylbutyrolactone +8.422928 55616 59577 63864 1 65844 1 28150
3-(6'-Methylthio)hexylmalic acid 149389 315516 510102 130761 235148 1 137146
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.8762865 1 1 1 1 1 1 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +10.012644 109451 62850 140752 1 1 149468 271364
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.894357 1 32831 70237 1 67777 52778 401542
3-Acetamidopropanal +1.3972857 612350 104267 63446 697190 62817 31587 310771
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 957326 851590 980256 1054850 983169 1 795696
3-hydroxy-dodecanedioic acid +7.8010716 84371 96674 53158 70222 109446 92910 67650
3-methyl-tetradecanedioic acid 11148 10907 10447 10288 1 10738 9214
4E,9Z-Tetradecadienal +10.207429 33921 70392 58955 1 50020 58695 48751
4-keto palmitic acid +11.509143 23104 1 8323 23474 1 26128 23487
4-Methyl-5-nitrocatechol 1 1 1 1 1 1 1
4-Methyl-5-nitrocatechol +0.94100004 92610 1 128261 62727 127595 87500 158322
4Z-tetradecenoic acid 30289 40501 20953 1 26264 25307 49080
5-Fluoromuconolactone 1 1 1 1 1 1 1
5-trans U-44069 +12.827286 14823 17643 11340 12915 12138 1 14159
675.5181@0.8919285 1 1 1 1 1 1 1
6-Hydroxyluteolin 6-glucoside-3'-rhamnoside 26637 18384 20599 23852 15375 28840 1
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate +4.202357 1 22908 9588 6909 1 11810 16630
Ala Ile Arg 10399 11531 11895 10411 10035 10967 11204
Alteichin 1 1 1 1 1 1 1
Anhalonidine 191158 216281 504356 127927 239767 165307 115206
b-D-Galactopyranose 194546 94093 326328 164555 326790 189249 862740
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.5495715 87429 1 86918 29146 43313 33197 173916
Bullatacinone 1 17022 1 13998 14137 9473 13049
C10 H16 N4 19159 20086 20519 1 1 33748 16736
C10 H2 O13 S 90696 1 92731 91982 82567 91194 65662
C11 H2 Cl2 N O S2 1 1 1 1 1 1 1
C13 H Cl O6 S2 131386 116794 131145 149621 134836 94707 1
C13 H25 N5 O2 S 416605 187860 294847 74571 71600 113053 113645
C13 H28 O4 24001 13034 20378 1 8649 19657 21584
C14 H2 N S4 55512 49438 74889 80546 84813 69506 1
C15 H26 N4 O4 1029772 145641 27391 15772 1 143827 191169
C17 H37 N 21410 34010 37113 1 20942 22846 34194
C17 H37 N11 1 15618 13455 14903 1 14284 12413
C19 H Cl N2 O16 S 1 1 1 1 1 1 1
C21 H52 N16 O4 30755 30781 27203 1 32924 1 29300
C22 H50 N23 26024 1 27012 16360 20984 13163 1
C23 H40 Cl2 N6 O2 S 9543 9095 8919 9441 8732 8831 11657
C23 H47 N8 O2 +12.606644 12593 1 14575 15471 14652 11899 14518
C24 H41 N8 O 135330 128432 130023 137033 129912 133567 129428
C24 H49 N3 O4 21231 29216 24253 1 24030 1 42703
C25 H30 Cl N3 O2 11577 9918 12834 17541 12396 14398 11222
C27 H51 N5 O10 1292196 1454642 165139 478195 51628 1 1121501
C28 H60 N O10 33687 29996 25839 28985 20642 22127 26539
C29 H55 N O8 61382 57943 60763 60562 54462 59685 58082
C3 H2 N2 O7 1 1 1 1 1 1 1
C3 H6 N2 O S2 181328 174661 193432 191990 1 172628 163836
C31 H49 N16 O3 2033383 571406 208610 769344 50768 1 486881
C32 H21 Cl N11 O 491934 690940 873403 960840 867375 765412 500761
C32 H60 N15 O3 11461 16021 16752 16868 15470 10985 15770
C33 H63 N4 O5 S4 16478 18178 13315 13191 1 12158 17918
C36 H21 Cl N8 O2 23399 34151 57086 58803 47121 45236 31006
C45 H59 N8 O4 43833 29544 36196 43776 39165 23623 1
C48 H29 Cl N 19264 25422 40162 48016 36305 30851 20687
C49 H76 N4 O4 1010033 380527 18330 657497 8675674 274323 2687803
C6 H Cl3 N O4 S 1 1 1 1 1 1 1
C6 H14 O3 +3.947071 58621 25673 28849 20316 112202 44816 34569
C7 H8 Cl2 O2 S4 58932 1 40201 1 59828 54052 47419
C8 H4 O2 1 1 1 1 1 1 1
C8 H4 O3 +11.937571 58995 45587 57255 46298 44972 49559 43866
C9 H20 O4 41724 56960 61378 1 89797 27655 75144
C9 H29 N8 O7 285155 257703 253680 387923 55589 44214 183474
Callytriol C -11.158357 1 1 1 1 1 1 1
cis-5-Tetradecenoylcarnitine 108062 106320 97899 113078 1 105294 105671
Debromoaplysiatoxin -6.933286 1 1 1 1 1 1 1
desmethylnortriptyline glucuronide -11.651071 1 1 1 1 1 1 1
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.735144 551833 369383 356381 1 1 477611 703181
Di-n-propylphthalate 16174 17139 20143 20280 21635 22602 18932
Doisynoestrol 1 1 1 1 1 1 1
Doisynoestrol -9.861929 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.339429 28529 18296 43202 29842 42438 19235 16255
Estradiol disulfate 1 1 1 1 1 1 1
Fagomine 40415 46766 39563 57108 24260 31529 2815112
Fluvoxamine 117712 44267 157450 61990 94437 1 550808
Glycyl-L-leucine 104463 50556 158294 50738 92928 1 117811
Graphinone 1 19641 169522 106468 206090 1 120030
Hexanoylglycine 24612 34763 1 17345 14015 45870 25299
Ile Lys Met -10.589643 1 1 1 1 1 1 1
Ivermectin B1a +11.733 57397 56886 55044 60457 50177 55701 57014
L-prolyl-L-glycine 1 326405 293168 1195959 479192 1 199046
methyl 9,10-epoxy-12,15-octadecadienoate 17704 1 18903 20518 1 14106 17285
MG(16:1(9Z)/0:0/0:0) +12.767072 14386 10662 10298 9194 7318 7442 13341
MRE-269 +6.8467145 110262 56190 27761 1 76829 13638 128681
Myxalamid B 8761 11334 10630 6619 10145 6450 1
N2-Succinyl-L-ornithine 32634 292877 1 72209 134087 39965 27928
N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone 1 24086 18589 20417 20804 23684 21210
Nafoxidine 585977 1 186322 47653 27813 1 160053
N-stearoyl tyrosine +6.865071 39912 207445 19826 22878 5918 66064 36619
PA(14:0/12:0) 30985 32711 28877 29726 28090 26722 1
PC(O-16:0/19:1(9Z)) 1 26722 28762 37143 25621 1 18482
Phenyl glucuronide +3.6685002 16357 66945 27079 101861 200540 16255 189416
PI(22:1(11Z)/0:0) 1225099 855287 221458 811041 46681 1 722179
Piperidine 30305 967330 704841 98268 279047 199876 115251
Populin 19859 98340 118562 10652 1 20623 73578
PS(O-18:0/17:0) 1 1 1 1 1 1 1
Rishitin -8.740714 1 1 1 1 1 1 1
Secnidazole 1 53262 636905 225627 1 235542 211600
Silafluofen 1 1 1 1 1 1 1
trans-3-Aminocyclopentane-1-carboxylic acid +1.3614998 362272 777517 672528 315860 230606 447651 741523
Val Leu +4.1235714 156956 59584 598315 120128 257047 86811 29387
Volkenin 1 45934 36971 143501 17225 9176 31737
(-)-erythro-(2R,3R)-Dihydroxybutylamide 47448 84575 102907 41455 1 166130 1
(2R,4R)-2-phenylthiazolidine-4-carboxylic acid 1 1 1 1 1 1 1
(4OH,8Z,t18:1) sphingosine +10.019846 13668 1 7487 16347 12724 15036 13645
(4S)-4,5-Dihydroxypentan-2,3-dione 1 1 1 1 1 1 1
10,11-dihydroxy stearic acid 11153 1 14337 15409 14561 1 9606
11R-hydroxy-dodecanoic acid 18720 24730 1 24987 26209 1 22592
1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.4969234 139858 419685 1764131 16337 1 327910 1
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.442461 1 1 1 1 1 1 1
2,3,5-Trimethacarb 677417 809907 813715 867270 1 850637 1
256.829@0.9196153 1 1 1 1 1 1 1
2E-hexenol +1.5606154 1 440746 459292 456606 1 423816 341923
2-Hexynoic acid, 6-hydroxy- 29889 1 69630 136250 295416 1 1
2-Hexynoic acid, 6-hydroxy- +11.009538 254209 228271 203277 165329 131642 111287 87472
2-methylene-4-oxo-pentanedioic acid 1 1 1 1 1 1 1
2-Naphthalenesulfonic acid 1 1 1 1 1 1 1
2-oxo-octadecanoic acid -12.407154 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.263 1 1 1 1 1 1 1
4-(Trimethylammonio)but-2-enoate 672636 34160 58983 975386 289603 191760 1120181
4,12-dihydroxy-hexadecanoic acid +10.441308 21769 1 13382 20149 16079 19353 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.3558462 4122381 286473 95178 89027 1112442 385929 1
491.8104@0.9153077 1 1 1 1 1 1 1
4-Heptyloxyphenol -9.54677 1 1 1 1 1 1 1
4-Hydroxycinnamic acid 70245 266699 371756 688854 23423 1 450133
4-Hydroxyethinylestradiol -10.5929985 1 1 1 1 1 1 1
4-keto palmitic acid +11.285385 25547 28146 23375 22476 34229 12612 35452
4Z-tetradecenoic acid +10.210308 33290 46357 1 1 1 39708 58543
559.6006@0.8926922 1 1 1 1 1 1 1
5-Amino-1-ribofuranosylimidazole-4-carboxyamide +11.92223 46416 48731 1 45079 35107 1 40808
5-Phenyl-1,3-oxazinane-2,4-dione 21900 99452 184193 17720 1 314217 31342
617.5602@0.89223087 1 1 1 1 1 1 1
7?-Hydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1
Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- 1 29943 29297 19595 31094 30458 1
Ala Asp Ala 159621 134318 102540 103095 107378 11446 74283
allopurinol +3.0878463 1 132051 59582 35983 365904 28325 111801
Arbutin 17484 33692 5317 1 20282 5121 15967
Butopyronoxyl +5.5543847 19943 70885 1 1 19489 41964 23738
C11 O4 S4 39431 34186 38889 1 42088 39601 1
C12 H9 N2 O2 S 1 1 1 1 1 1 1
C13 H10 Cl2 N O12 S4 1 1 1 1 1 1 1
C13 H28 O3 S2 +4.295846 39129 46784 36294 28769 21746 23307 36261
C14 H19 Cl3 N2 O3 S2 1 1 1 1 1 1 1
C14 H30 O3 +11.700692 23059 17293 11347 12778 7196 5424 6393
C14 H32 N2 O6 1 1 1 1 1 1 1
C15 H Cl N O8 S4 1 1 1 1 1 1 1
C16 H33 N8 O 15571 14462 16801 1 1 13978 12709
C16 H34 O9 1859691 200258 203379 227717 1 150517 293379
C16 H37 N7 O13 S 24376 21275 16007 14672 1 22952 14421
C18 H32 N4 1 65094 17576 18681 68762 21033 71654
C18 H41 N8 O8 1361476 324645 234875 919186 40455 1 353452
C21 H48 N23 1 14420 14079 14808 15522 1 1
C22 H24 N14 O2 24599 23054 24025 25287 27311 24837 22735
C23 H10 O S3 1 1 1 1 1 1 1
C27 H28 N18 O 13940 11526 12697 12818 1 9568 1
C28 H30 O5 S4 13131 16317 17347 23487 21338 16870 1
C29 H40 O3 -10.588614 1 1 1 1 1 1 1
C29 H55 N5 O11 1361502 429977 53497 161325 12028 1 385148
C30 H42 N3 O -14.2279215 1 1 1 1 1 1 1
C32 H57 N12 O8 707506 185503 128585 514533 24112 1 196784
C4 Cl N3 O2 18777 20375 18552 17921 15007 21137 20762
C4 H4 O2 S 1 1 1 1 1 1 1
C40 H78 N10 O2 1 1 1 1 1 1 1
C42 H21 Cl N7 O4 1 13168 19918 21006 17206 18225 8433
C47 H19 Cl N O 10139 17834 21864 26785 18864 21545 1
C5 H Cl O5 S4 1 1 1 1 1 1 1
C6 H8 O5 S 1 1 1 1 1 1 1
C8 H11 N O5 1 1 1 1 1 1 1
C8 H4 O3 +14.048844 1 41156 40950 39963 1 39074 44682
C9 H4 N O8 S 63830 58483 1 64065 55125 59757 51115
CAY10401 -10.588538 1 1 1 1 1 1 1
Chlorethoxyfos 56805 50192 57960 62111 58777 55307 15236
Debromoaplysiatoxin +6.9469995 5574215 146879 1 1 9649956 1146590 1.74E+07
decanamide 28417 31209 32551 1 29499 26680 36216
desmethylnortriptyline glucuronide -11.509001 1 1 1 1 1 1 1
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] 1332282 623958 1 238115 221362 990088 1731549
Dibekacin 17081 15562 13226 15101 14927 13823 16004
Dimethyl suberate -6.9046154 1 1 1 1 1 1 1
Diphenylcarbazide 91427 489487 1 1 20619 150339 107122
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.959462 6639 1 17010 10537 13668 6929 1
estra-5,7,9-triene-3?,17?-diol 18018 16067 15883 1 16866 15189 1
Ethyl 3-(N-butylacetamido)propionate 1 18726 28756 16065 22021 26941 1
Gentamicin X2 -10.598384 1 1 1 1 1 1 1
HMMF 1 1 50269 67570 55741 41361 46639
Kukoamine D 1 11766 13214 11491 12390 14011 13014
l-2-hydroxy-decanoic acid 25507 24074 42208 1 25540 28765 1
L-Alanine, N-propyl- +2.0010004 1 1 275021 101155 773425 295241 618996
Lumula +10.609615 421443 246403 94348 321047 2206889 207101 796100
L-Urobilin 988955 1 76357 1 1883924 42087 2982954
m-Chlorophenylbiguanide 1 1 1 1 1 1 1
N,N-Diethylphenylacetamide +8.735462 31665 41291 43367 33892 37594 34720 42940
N,N-Dihydroxy-L-phenylalanine 8635 25444 1 45408 11582 18670 1
N-Butylscopolamine metabolite 23047 24504 24751 21239 27966 26033 26349
Nicotinate D-ribonucleoside 535723 28112 1907438 377014 28604 1 645292
N-methylundec-10-enamide -7.809153 1 1 1 1 1 1 1
N'-Nitrosoanabasine -13.721999 1 1 1 1 1 1 1
Nonoxynol-9 33023 1 25294 1 34608 30457 33131
N-stearoyl valine +13.384155 52077 51762 58072 55050 52941 56318 45168
PE(18:1(9Z)/18:1(11Z)) 15963 1 13068 1 9577 1 9020
Phenkapton 62245 47852 59547 66244 54997 55745 49865
Phenoperidine 1 1 8032 10686 1 10899 8959
PI(12:0/12:0) 1300241 345934 173826 671430 33751 1 341693
Pleurostyline 806048 44172 1 513741 1 24476 1
PPA(18:1(9Z)/18:1(9Z)) 29927 20307 27369 35520 25288 1 14789
PS(O-20:0/0:0) 3394246 1290437 113948 213688 1 1 1024618
Pyrimidodiazepine 108372 422122 1 313259 288355 247406 174726
Rishitin -13.721308 1 1 1 1 1 1 1
Soraphen O 1 1 1 1 1 1 1
trans-1,2-Diphenylcyclobutane 69403 47507 33297 55428 1 24787 12971
trans-3-Aminocyclopentane-1-carboxylic acid +0.92484623 61140 1 41141 1 86356 35379 29829
Tyr Leu 1 124606 89942 12962 1 12885 1
TyrMe-Ile-OH 1 1 1 1 1 1 1
(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.6190834 1 1 1 1 1 1 1
(S)-ATPA +3.1605003 1 132354 1 1 13178 18345 40999
1',2'-Dihydrochlorobactene 1 16052 1 16613 15752 15584 16074
1,7-Dimethyluric acid 1 1 1 1 1 1 1
1,7-Dimethyluric acid -3.8148334 1 1 1 1 1 1 1
11S-hydroxy-hexadecanoic acid -11.607917 1 1 1 1 1 1 1
17,20-dimethyl Prostaglandin F1? +12.982751 6384 1 5240 7445 1 1 6498
2,3-Dihydroxy-6,7-Dichloroquinoxaline 1 1 1 1 1 1 1
2,4-Dichloro-3-oxoadipate -0.83158326 1 1 1 1 1 1 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.920082 9446 1 8883 10260 8691 9314 10830
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol 1 161448 161984 168813 116097 159264 1
2'-Deoxymugineic acid 1 1 88825 450780 95939 18333 29930
2-Hydroxyfelbamate 39070 1 270442 1 114196 31164 67074
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.622834 277410 52530 1 42816 1 164158 372501
395.753@0.8863332 1 1 1 1 1 1 1
3-Acetamidopropanal +1.7176666 19390 1 313514 20771 1774137 35505 194796
3-maleylpyruvic acid 1 1 1 1 1 1 1
4-Heptyloxyphenol +13.204749 23209 29351 22030 13641 21126 13137 1
4-methylthiazole-5-acetic-acid 1 1 1 1 1 1 1
509.63@0.89350003 1 1 1 1 1 1 1
526.655@6.526417 826251 195300 268703 1133356 50519 1 282817
5-Hydroxydopamine 1 81415 33891 1 1 13317 65716
5-Methoxytryptophan +5.630333 8680 70476 36572 47115 49136 1 63620
6,8-Dihydroxypurine -1.4388332 1 1 1 1 1 1 1
629.7524@0.9179168 1 1 1 1 1 1 1
777.2061@13.867415 1 8833 14122 17643 10318 10075 1
9,12-dioxo-dodecanoic acid 1 59855 22264 1 1 75951 31731
Acinoside 1 11166 11541 16446 12997 11618 7140
allopurinol 428127 265322 324103 1 391377 1221026 240134
Allyxycarb -6.6863327 1 1 1 1 1 1 1
Alteichin -1.3896666 1 1 1 1 1 1 1
Amino acid(Arg-) 297598 194090 1 314754 1807716 1 262232
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 34338 1 28924 16126 28961 27935 108056
C10 H18 Cl3 N4 O10 1 1 1 1 1 1 1
C10 H9 N5 +1.1986667 1 39216 1 1 18051 10798 28108
C11 H11 N5 O +1.0155 23902 50721 29929 31075 29283 23988 80116
C12 H2 Cl2 N3 O7 S2 1 1 1 1 1 1 1
C12 H24 O4 13419 11967 10834 9085 1 1 12447
C13 H Cl N O3 S5 1 1 1 1 1 1 1
C13 H22 N4 O 1 56823 34277 1 1 15671 73348
C13 H3 N3 1 1 1 1 1 1 1
C15 H6 N5 O16 1105121 277715 280467 1017762 1 1 331905
C16 H31 N O 1 10678 1 1 1 13021 14423
C16 H37 N16 O5 64108 57083 65241 58209 62692 55963 54615
C17 H2 Cl2 O11 S5 18904 16803 20054 24294 22523 19313 1
C17 H24 N2 O4 74860 97751 1 1 42893 33428 97338
C18 H27 N O4 66611 56369 53796 36553 28010 1 18174
C20 H35 N15 O3 37638 20352 1 16236 1 1 28748
C20 H50 N16 O4 17973 16534 15750 1 19168 14661 14787
C22 H49 N2 O18 44866 210084 391075 19248 280507 15672 20517
C24 H42 N23 13222 1 11764 5450 1 11021 14349
C24 H54 N23 O 10711 28316 15821 17671 1 22420 16933
C25 H33 N3 O6 1 36656 1 1 58588 17588 122637
C27 H55 N8 O10 685900 531430 182280 470339 1 1 442997
C29 H52 N12 O2 1 15155 15415 9085 1 1 13017
C29 H56 N3 S5 88387 17619 37323 1 14381 20240 46750
C29 H58 N8 O6 1 34378 16561 1 32405 18422 31921
C3 H4 O5 S3 1 1 1 1 1 1 1
C3 H9 N S2 83218 1 1 463904 878091 59814 34043
C30 H56 N15 O2 26435 22073 22893 1 27231 1 28948
C31 H67 N10 O4 26466 21197 27021 33207 28217 24596 1
C36 H40 N6 O2 14148 1 25668 1 21226 1 10233
C38 H72 Cl O11 S2 1 1 1 1 1 1 1
C38 H80 Cl N9 O S 101100 59597 46346 36091 33618 1 1
C39 H47 N8 O 1 1 1 16866 13517 11914 15113
C4 H5 O S 10507 13211 37210 15856 20613 13509 11972
C42 H40 N2 O4 21287 19730 19626 20998 1 18838 17734
C44 H61 N O8 1 1 31252 1 32212 19109 1
C45 H75 N6 O12 28285 10590 1 16294 197566 7371 78780
C47 H77 Cl N2 O10 51248 18174 1 32225 363574 13520 147742
C5 H2 N S2 30544 24507 30548 31566 25265 25002 19323
C53 H79 N6 O 10463 1 9031 9860 1 12022 9693
C8 H5 Cl O11 S 98416 88782 1 104982 74992 1 63444
C9 H8 N O2 S4 1 1 1 1 1 1 1
cyclandelate -10.770583 1 1 1 1 1 1 1
Demeton-S-methyl 1 1 1 1 1 1 1
Diethylene glycol 157168 1 152343 1 45533 38867 461414
dihydro-?-ergocryptine 30170 12861 10990 13922 1 1 21373
DL-Serine 12244 17164 27472 1 1 28359 37317
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.689999 14579 1 1 11983 17445 10232 1
Hexanoylglycine +1.6102499 36744 26388 1 24978 11112 1 1
His Pro 32809 48261 13332 30039 18985 1 40857
Hydroxyatrazine 53146 110675 1 49946 945012 1 180918
I-Urobilin 620131 11550 269899 325291 1630559 25201 1.23E+07
L-Alanine, N-propyl- +1.9420003 1 1 183674 88640 792232 129824 389506
L-Homotyrosine 1 41776 23827 1 23276 8589 26796
Linoleamide 13842 12224 18368 13382 13614 1 16895
L-isoleucyl-L-proline +4.1059165 32501 104771 227781 61459 463547 26693 420326
LY255283 +11.94 1 16652 16814 14369 1 13468 12492
Lys Lys Trp -9.709167 1 1 1 1 1 1 1
Macaflavone II 6232 6189 6180 5393 1 1 1
Metipranolol 19392 15547 13427 1 16345 16075 16550
Myxochelin B 1 1 1 1 1 1 1
N2-Acetyl-L-aminoadipate 1 26757 6972 1 1 11211 12307
Neoilludin A +6.2085004 1 16856 1 16474 50800 14826 1
Neolinderatone +12.375583 72350 42984 1 44732 1 59361 80374
N-Methylanthranilic Acid 173862 190064 243697 145174 352371 114545 11459
N-Nitrosoguvacoline 4039148 1 173138 267576 1079363 58160 353889
N-oleoyl glutamine -13.7211685 1 1 1 1 1 1 1
N-stearoyl tyrosine 20504 117863 1 14402 1 31227 20911
Otonecine 21020 1 14021 27712 1 8568 1
PA(18:2(9Z,12Z)/12:0) 13665 14201 19740 1 1 28117 22295
PE(O-16:0/18:3(9Z,12Z,15Z)) 22017 1 15889 1 19451 1 16636
PG(O-16:0/20:2(11Z,14Z)) -10.588583 1 1 1 1 1 1 1
Phytuberin -14.090084 1 1 1 1 1 1 1
PI(12:0/20:4(5Z,8Z,11Z,14Z)) +12.485749 1 1 37529 49726 32178 49875 6420
Picolinic acid 146463 1 1 382280 398245 229735 442266
Prostaglandin E2 p-benzamidophenyl ester 29590 1 52644 25834 1 22075 23038
PS(18:0/0:0) +11.664083 1 57166 51535 56377 49324 59000 59116
PS(P-16:0/0:0) +11.6375 13667 13343 1 11629 14346 12703 11647
Rishitin -13.428584 1 1 1 1 1 1 1
Sarcostin 1 1 1 1 1 1 1
Sucralose -5.0278335 1 1 1 1 1 1 1
Triethylene glycol diglycidyl ether 1 16141 1 23025 24236 1 32928
Trp Met Trp -3.4133332 1 1 1 1 1 1 1
Ursodeoxycholic acid 3-sulfate +5.1470838 41179 29356 20646 20987 1 1 38291
Val Leu 60715 51297 395402 78921 248716 56242 27357
Val Val 98673 109446 444553 109961 346701 193021 39838
VPGPR Enterostatin +6.569 618885 134757 270283 1101310 45541 1 228296
W123 30339 24870 120908 1 1 259509 30937
(-)-Kanshone A 1 1 7028 22383 16589 1 33335
(+)-2,5-epi Goniothalesdiol 43897 66638 27928 1 1 26937 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.8551817 1 1 1 1 1 1 1
(5-Phenyl-1,2,4-triazol-3-yl)urea 1 173700 1 1089310 1 71675 994143
?,?-Trehalose 22317 10351 26969 282833 15484 1 19617
11S-hydroxy-hexadecanoic acid 1 1 1 1 1 1 1
137.9565@0.8172727 1 1 1 1 1 1 1
15-Oxo-5?-cholan-24-oic Acid +10.609545 183343 107709 1 1 1025632 6313 374316
1-Hexadecylamine 1 1 25310 28868 28143 30226 31088
241.0976@1.3506364 1 1 1 19088 11769 36566 1
26:6(8Z,11Z,14Z,17Z,20Z,23Z) 1 13765 12753 11016 10956 18207 1
2-Amino-5-oxohexanoate +1.0189091 30615 96086 63191 2424076 1 38625 1
2-Dehydro-3-deoxy-L-rhamnonate -1.3795455 1 1 1 1 1 1 1
2E-hexenol +2.9462729 707982 339552 1 665936 668113 1 533783
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.993818 1 1 1 1 1 1 1
3-Dehydrocarnitine +1.0832727 90027 208467 309816 1 1 1 74455
3-ketosphingosine +11.909453 38641 36111 1 1 40169 45896 37487
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 31282 122789 152425 1 1 44327 53634
420.7543@5.9201818 40006 137450 55108 189591 1 1 66464
4-Carboxy-4-hydroxy-2-oxoadipate 1 1 1 1 1 1 1
4-Heptyloxyphenol -9.613728 1 1 1 1 1 1 1
4-Hydroxyethinylestradiol -10.402818 1 1 1 1 1 1 1
4-Phospho-N-pantothenoylcysteine 1 1 1 1 1 1 1
5,7-Dimethoxy-6-C-methylflavanone 1 1 1 1 1 1 1
501.6416@0.89290905 1 1 1 1 1 1 1
5-Methoxy-3-hydroxyanthranilate 1 1 1 1 1 1 1
6-Acetamido-3-oxohexanoate 1 41647 10006 15552 1 13786 8101
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 13763 1 40280 14501 56736 30817 1
809.4074@0.8929091 1 1 1 1 1 1 1
9Z,12E,15Z-octadecatrienoic acid 26732 1 24182 32379 25957 31853 1
Arg Gln Arg +5.1696362 24208 561796 282925 355630 1 1 604398
Batrachotoxinin A 12673 1 11513 11288 11215 12229 1
Benfluorex 1 1 1 1 1 1 1
C10 H14 N4 1 19160 18182 1 17432 13466 14934
C10 H19 N3 O2 S 61632 138604 290829 171253 341252 1 138342
C10 H4 O2 1 1 1 1 1 1 1
C10 H9 N5 10590 93079 11768 1 1 1 1
C12 H7 N5 O 1 140706 15304 1 93063 1 1
C13 H Cl3 N2 O12 S4 1 1 1 1 1 1 1
C13 H2 O12 S5 1 1 1 1 1 1 1
C13 H38 N9 O9 14216 20004 1 418327 1 1 1
C16 H22 N2 O4 52624 20443 70188 15282 46646 1 124629
C17 H43 N16 O7 +6.0536366 1 1399024 137659 328616 1 1 1130139
C18 H34 O13 185444 652726 1614904 86427 1338403 45691 1
C18 H38 O10 38678 331788 275844 297147 1 1 433115
C19 H2 Cl2 O14 S5 1 1 1 1 1 1 1
C19 H2 N O22 S +6.174182 1938189 770033 93455 338652 34002 1 562288
C19 H35 N2 O2 142882 77971 64738 50005 48686 1 1
C20 H3 Cl N6 O18 1 1 1 1 1 1 1
C21 H45 N 20799 30975 14680 15113 25878 21063 35048
C22 H2 O24 +6.2305455 2024150 644191 112052 441556 23667 1 503318
C22 H4 N3 O24 +6.338182 1222633 340197 124209 470799 31008 1 305224
C23 H42 N4 O8 1821602 799957 335662 420950 1 1 752353
C25 H2 O13 S3 2296305 775853 92813 266886 31745 1 616444
C25 H31 N3 O3 113950 10021 30791 1 128168 1 85044
C26 H26 N14 10077 1 11306 18309 9728 10202 1
C26 H57 Cl N21 O3 1 1 1 1 1 1 1
C27 H35 N7 O2 105017 34519 46948 1 65048 71616 63446
C27 O9 1189720 333477 116042 480118 31845 1 286617
C3 H2 N O2 S 1 7886 1 132838 61854 1 1
C3 H2 N2 O2 S 40242 1 118301 60208 63377 51227 1
C33 H72 N15 O3 55550 25616 1 11787 1 27918 74621
C35 H75 N4 O 1 1 1 1 1 1 1
C37 H49 N5 O4 3617537 1359002 188529 631935 1 1 1062531
C39 H74 Cl3 N O6 1 38477 48378 1 43539 1 25892
C42 H71 N2 O S5 15740 1 19066 13782 1 17619 1
C45 H82 O2 S2 1 1 1 1 1 1 1
C5 H7 N O 25200 12078 39577 121355 23917 1 38800
C7 H10 N2 O2 384751 267549 695388 1 1 176621 1
C8 H12 N O4 1 79981 13866 1 34614 8733 23518
C8 H17 N O4 S 55734 1 95514 1 95446 65357 176173
C8 H5 Cl O2 S3 49403 1 49328 63220 91169 50374 47403
C9 H14 N2 O3 1 64965 1 1 1 1 21860
Capsi-amide +13.055093 22899 27599 26248 1 22187 27043 20198
Chenodeoxycholic acid 3-sulfate -7.858273 1 1 1 1 1 1 1
Chlorpyrifos-methyl 1 1 1 1 1 1 1
Cholic Acid Methyl Ester 115716 127090 113915 1 1 1 75282
Decenedioic acid 23011 1 28165 1 19115 20449 23564
Dihydroxycarteolol M2 +5.418454 52255 15284 1 1 61281 18746 98204
Dihydrozeatin riboside 1 1 1 1 1 1 1
D-Urobilinogen 1 1 1 1 1 1 1
Edoxudine 1 20313 14830 1 10609 24271 16248
Ergoline-8-methanol, 10-methoxy-, (8b)- 1 1 1 1 1 1 1
Hexanoylglycine +4.488 42272 49491 23314 1 1 46144 59209
L-Alanine, N-propyl- +3.626727 45618 41167 56772 50868 60752 58982 1
Leu Ala 30278 35077 116160 75942 57649 1 115551
Limonene-1,2-epoxide 26229 20437 28556 1 1 30124 41254
Lithocholic acid glycine conjugate 24858 12657 1 17728 178572 1 57669
L-O-Methylthreonine +0.96936363 54984 71443 69334 43025 47836 5080 74708
L-prolyl-L-proline 1 43957 33021 1 34704 1 1
Lupulone -10.591091 1 1 1 1 1 1 1
L-Urobilin +6.957091 3106772 740386 95284 1 1 3534452 1
L-Urobilinogen +9.254001 742920 20926 1 1 1 145952 344471
Lys Lys Met 296161 247891 1 574468 1 23366 156256
Mephenesin 19011 40029 34352 1 1 1 33205
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +13.44282 9434 1 9510 1 1 8311 9896
Methyl acetyl ricinoleate 13134 8428 9651 10145 1 9724 11882
Methylsuccinic acid 1 16042 1 25692 31244 22138 37658
Naringin 8980 12086 14278 1 17254 14024 1
n-Butylbenzene +10.44509 22322 1 26497 143430 16995 1 23481
N-Carboxyethyl-?-aminobutyric acid +1.3954545 1 38840 33666 22010 35484 1 1
N-Cyclohexylformamide +1.4231818 1 2.42E+07 4825459 446475 3132479 1 3559802
N-Cyclohexylformamide +1.6286362 138151 1.39E+07 2507181 1660772 1783692 1 224873
N-Desmethylzafirlukast -3.4147277 1 1 1 1 1 1 1
N-D-Ribosylpurine +3.0880911 1 21148 1 1 107730 1 20527
Neurosporaxanthin beta-D-glucopyranoside +12.274909 18366 13410 1 14122 1 9003 18090
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 26132 149280 16688 1 1 1 1
N-Hydroxy-L-phenylalanine -1.6285456 1 1 1 1 1 1 1
N'-Nitrosoanabasine -13.427911 1 1 1 1 1 1 1
Ochotensine -10.978726 1 1 1 1 1 1 1
Ochotensine -11.166909 1 1 1 1 1 1 1
Oligomycin B -10.588272 1 1 1 1 1 1 1
PE(19:1(9Z)/0:0) 1 1 76964 127347 15749 41524 1
Perflubron 23631 19021 23102 24553 1 21421 1
PG(15:0/22:0) 1 1 1 1 1 1 1
PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) 17068 7348 1 10949 109481 1 43191
PGI2-EA -10.587998 1 1 1 1 1 1 1
Phe Phe Ile 1 1 1 1 1 1 1
Physoperuvine 1 330919 99805 923848 2174068 1 4408961
PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) 1 1 1 1 1 1 1
PS(O-20:0/14:1(9Z)) 1 34845 40509 1 69437 1 42424
Quinagolide 128162 21568 166709 80748 129531 1 388434
Risperidone 1 1 1 1 1 1 1
Saquinavir 24731 1 22622 15331 19519 25461 19011
Sucralose 1 782785 79898 1 1 1 17433
THA +9.6845455 61058 27315 1 1 142294 12787 65889
Tricaine 6492 1 1 1 7067 6199 18060
Trigonelline 56770 1 131555 79096 29324 293178 243600
Tuliposide A 1 24335 1 25188 15793 1 100154
UDP-L-Ara4O 385797 86756 238803 967614 36724 1 172806
Xestoaminol C +10.344819 55002 10698 1 20405 70054 24383 36567
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +9.3559 33203 31149 1 29940 32642 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -4.9524994 1 1 1 1 1 1 1
(2S,5S)-trans-Carboxymethylproline -1.3878 1 1 1 1 1 1 1
(3R)-3-isopropenyl-6-oxoheptanoic acid 1 1 1 1 1 1 1
(4OH,8Z,t18:1) sphingosine 1 7639 7131 7778 8396 7746 5901
?methasone valerate +7.0387993 22457 39395 143613 41489 24918 1 1
1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 19421 1 16441 16840 1 11751 22289
1220.8414@10.587599 1 1 1 1 1 1 1
12-oxo-10Z-octadecenoic acid 12495 1 5474 11566 18908 1 18323
15-hydroxy stearic acid -12.344301 1 1 1 1 1 1 1
2-(3'-Methylthio)propylmalic acid +13.1537 1 14329 1 19206 17963 14676 1
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +3.7923996 1 42908 47828 1 16594 1 15557
25-Hydroxyvitamin D2 25-(beta-glucuronide) 1 1 1 1 1 1 1
27-Norcholestanehexol 1 24819 16666 11594 1 38262 1
2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +6.5264006 611358 138237 201224 834727 1 1 204533
2-Chloro-3-oxoadipate 1 1 1 1 1 1 1
2-Dehydro-3-deoxy-L-rhamnonate 1 1 1 74096 94567 1 228711
2-Oxo-4-methylthiobutanoic acid 1 101624 113973 1 352494 148969 284358
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate -10.5005 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.1107 1 5380 1 1 1 1 11481
398.7414@5.8198 27998 155005 47983 160084 1 1 75170
3-Acetamidopropanal +1.8041 1 1 847687 726393 3301305 113198 369490
3-Deazaneplanocin A +1.3970999 1 1 92102 1 212697 23390 82209
3-hydroxy-dodecanedioic acid +6.4586997 31830 1 1 44021 66762 28132 61536
3-Mercapto-2-mercaptomethylpropanoate 1 1 1 26942 87825 1 1
4-(Trimethylammonio)but-2-enoate +1.4025 83192 1 1703137 1 4053270 405934 49806
4-Dimethylamino-L-phenylalanine +3.1338997 105093 1 793928 236714 39240 1 65175
4-Hydroxy-2-quinolone -4.4744997 1 1 1 1 1 1 1
4-O-alpha-Cadinylangolensin 1 18285 21631 15442 1 1 1
4-Oxovalproic acid +1.0214 42766 1 26426 39486 62058 1 49679
4-Phospho-N-pantothenoylcysteine -6.1821 1 1 1 1 1 1 1
570.6814@6.6496 227272 44891 195883 792575 1 1 121065
591.5772@0.89229995 1 1 1 1 1 1 1
739.6314@0.90489995 63673 31358 50226 43572 1 35677 22629
795.4299@0.89189994 1 1 1 1 1 1 1
7-octenoic acid 1 1 12411 1 31717 31271 40440
7-Oxoheptanoic acid 96631 166083 73351 63128 87437 1 108050
821.4311@0.8886 1 1 1 1 1 1 1
8-Hydroxyadenine 1 1 34635 1 162251 1 75776
8Z-heptadecenoic acid 10908 10116 8941 1 1 10681 9735
9,12-dioxo-dodecanoic acid +7.5603 39070 41456 59865 1 1 30699 1
A 80987 +13.735001 10296 7857 1 1 1 9333 11919
Acarbose (M8) 1 26634 1 21359 1 11967 14105
AF-2 1 1 1 1 1 1 1
alpha-Amylcinnamaldehyde 19721 252415 116120 63633 57796 42660 1
Avermectin A1a monosaccharide +6.4822006 386453 90284 89784 387172 1 1 107736
Bestatin 14543 18826 21167 1 1 1 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe -7.4078 1 1 1 1 1 1 1
C10 H11 N5 +1.124 1 35689 46524 102552 6577 9087 1
C10 H15 Cl N2 O5 1 1 1 1 1 1 1
C10 H4 N3 O6 S3 1 1 1 1 1 1 1
C11 H Cl N2 O10 S2 65359 1 80990 87820 74352 79513 1
C11 H8 Cl 1 1 1 1 1 1 1
C12 H Cl3 N5 O11 S2 1 1 1 1 1 1 1
C12 H16 N6 1 36587 67715 493626 105698 1 427294
C12 H18 N9 O3 1 40583 19131 18486 47923 1 21737
C12 H26 O8 40561 37341 8852 1 1 12753 1
C13 H14 N4 O5 11795 38527 14975 11615 17418 5783 29927
C13 H14 N7 O 9302 26820 1 1 1 1 13303
C13 H25 N O2 46423 27998 1 15602 80233 11653 55775
C13 H28 O3 S2 47277 33110 22523 1 1 9174 1
C16 H3 Cl3 N4 O11 S3 1 1 1 1 1 1 1
C16 H31 Cl N2 O5 S 1 1 1 1 1 1 1
C17 H N3 O4 S3 15287 18772 24026 28811 1 19220 15981
C17 H24 N2 O3 39037 1 871638 1 31953 1 79690
C19 H26 N21 O3 -10.603701 1 1 1 1 1 1 1
C20 H29 Cl N5 O17 1 1 1 1 1 1 1
C20 H47 N11 O9 131262 30496 151695 627166 1 1 81298
C21 H35 N O S3 1 10411 1 1 12615 1 7979
C21 H6 N O23 S +6.2853994 1711900 489125 1 473460 27660 1 417682
C22 H44 Cl N3 S2 60759 177487 94853 1 1 1 1
C23 H10 N O24 S +6.3881 804145 214372 105033 409573 17882 1 192571
C23 H52 Cl N28 27442 19872 1 1 22691 1 1
C24 H3 O S5 1 15559 1 25819 28899 20746 16933
C24 H8 N3 O25 +6.4363 470344 108230 79338 312672 1 1 120551
C25 H27 N 1 1 1 1 1 1 1
C28 H19 N18 O5 1 93403 121968 131047 106026 1 1
C29 H57 N8 O11 897354 252183 55370 201325 1 1 252200
C3 Cl3 N S2 1 1 1 10224 15986 16261 23066
C3 H Cl O2 1 1 1 1 1 1 1
C30 H42 N3 O 1 1 1 1 1 1 1
C31 H15 N10 O21 S3 19497 16174 15829 1 1 17729 16073
C31 H8 N2 O22 243313 58583 53364 243705 1 1 69306
C35 H61 Cl N14 S 1 1 1 1 1 1 1
C37 H19 N2 O3 1 42776 42706 7509 49350 1 1
C4 H Cl3 O2 1 164552 1 1 1 180894 147367
C40 H86 Cl N5 O4 19491 14727 16136 20981 1 1 11568
C44 H27 N8 O4 1 7636 9412 1 8433 8848 1
C45 H86 N O8 1 36899 31293 28351 23629 31025 1
C48 H26 Cl N10 1 9531 19209 25166 11280 11482 1
C48 H88 O2 S2 1 1 1 1 1 1 1
C49 H60 Cl3 N6 S 1 1 1 1 1 1 1
C5 H N O3 S +0.8422001 130829 147885 1 113763 1 1 116118
C6 H Cl O9 S 66138 1 64673 67454 64827 63717 1
C8 H11 Cl N4 O S 1 1 1 1 1 1 1
C8 H11 N O4 1 50248 42984 1 1 1 1
C8 H18 O5 95080 1 1 42299 78096 1 77857
C8 H6 1 1 126031 228800 228825 108424 210464
C9 H10 Cl2 O9 S5 1 1 1 1 1 1 1
C9 H14 25703 1 37905 1 37122 1 1
C9 H18 N2 O 1 1 1733458 2097076 3569334 1 1144865
C9 H4 N O S 1 1 1 1 1 1 1
Carbidopa +3.5523 1 36466 39252 19909 1 6308 1
Carpipramine 376128 224041 87419 315864 1 1 91015
CAY10598 381531 363498 1 1 40452 38021 1
Chloromebuform +8.3107 1 55035 40311 38342 1 1 1
cis-Caryophyllene +10.4187 1 54266 73012 324597 1 48062 68299
Convicine 1 1 1 1 1 1 1
Costatone 43802 1 44334 50322 43915 1 1
Crassin Acetate 121168 51844 14113 51755 1 1 31852
Credazine 73738 22088 1 1 38266 75936 41385
Deoxymiroestrol +11.6236 1 12751 1 1 19366 16018 15308
Dimethoxane -5.4481 1 1 1 1 1 1 1
Disulfoton 1 1 1 1 1 1 1
E-64 40378 1 29431 27552 22922 23445 40053
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.2193 10166 8859 1 1 7553 1 7563
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.622 1 1 21228 1 32310 1 12092
Ethyl-imidazole carboxylate 1 75263 577890 1 40097 1 67457
Fluvoxamine +6.624901 35666 18815 82732 48961 1 1 349993
GW 627368X 1 1 1 1 1 1 1
HC Yellow No. 4 1 19065 9338 1 1 1 35820
His Met Phe 1 1 1 1 1 1 1
Homaline +6.4829993 813932 196366 198526 783210 1 1 242661
Ile Val Asp 20789 13857 52016 25429 49588 1 1
iso-Debromo-laurinterol 22016 111453 59299 30481 51326 1 39825
Leptophos 1 1 1 1 1 1 1
L-gamma-glutamyl-L-isoleucine +3.709 1 1 67216 17393 181940 17427 57414
L-isoleucyl-L-proline +3.9987998 1 51439 1 34858 765791 29926 372017
L-Tryptophan 1 1 1 1 1 1 1
Lupulone +10.6074 119170 76096 20133 88519 1 61254 200995
Mannosyl-1beta-phosphomycoketide C34 -10.595201 1 1 1 1 1 1 1
Melochinone 24480 17529 19144 1 20045 1 10766
Mesobilirubinogen +9.248199 1333115 1 941761 846187 4057849 1 2277893
MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo 31736 32843 43224 1 1 1 20768
N-(Phenylmethyl)-N-methyl-2-pyridinamine 1 54202 96438 46557 78119 1 1
N,O-Didesmethylverapamil -10.5996 1 1 1 1 1 1 1
N2-Acetyl-L-aminoadipate -1.384 1 1 1 1 1 1 1
N-cis-tetradec-9Z-enoyl-L-Homoserine lactone 1 1 1 1 1 1 1
N-Desmethylzafirlukast 1 1 14173 20085 20330 12404 19270
N-Hydroxy-L-phenylalanine +5.7980003 61089 17779 8313 1 66136 1 81196
N-Hydroxynorcocaine 1 1 1 1 1 1 1
Norcocaine nitroxide 19246 1 25061 1 16713 1 1
O-butanoyl-carnitine 1 1 17540 11201 32713 15919 31045
Octanoic acid, 3-amino-, (1)- 176298 1 135878 367112 1 1 160985
Orthothymotinic Acid 1 1 1 1 1 1 1
Oxadixyl 1 11404 36894 23479 115173 1 106373
PA(19:1(9Z)/22:2(13Z,16Z)) 190783 68432 1 1 1 129943 1
PA(O-18:0/0:0) 21068 19108 20895 23176 1 17992 1
para-Benzoquinone dioxime 47373 180272 17197 1 1 1 130536
PE(19:0/0:0) +5.846 1891787 758279 110222 73416 1 1 729138
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +6.5261 194327 35103 61268 239293 1 1 56841
Penicillic acid 1 16513 1 17542 1 1 1
PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1
PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) 18101 1 1 11184 61279 1 33470
PI(12:0/20:4(5Z,8Z,11Z,14Z)) 56089 1 22827 1 14606 1 49911
Picrasin C 1 1 1 1 1 1 1
Populin -6.4525003 1 1 1 1 1 1 1
Pro Lys Ala 1 1 15214 18823 18896 1 20147
PS(22:2(13Z,16Z)/0:0) 40909 36208 38447 26416 25846 1 22073
Remikiren +5.5135 1873529 842304 1 395394 1 1 538254
Resolvin D4 +12.729698 1 7651 9954 7757 7479 7909 1
Sphingofungin A 1 1 1 1 1 1 1
Sphingofungin A +6.2262993 401496 117452 64822 271437 11211 1 101934
Thr Ala Thr 1 1 14903 56876 22245 1 52768
THTC +1.5376999 1 1 69268 29166 115141 1 90376
Val Lys +1.0173 71683 80995 1 1 481270 1 103497
(2R)-2-Hydroxy-2-methylbutanenitrile +1.0933334 17826 1 66653 1 45218 1 11059
(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan 13032 44550 10975 1 1 52633 1
(2S,5S)-trans-Carboxymethylproline +1.4008888 39127 114906 1 1 1 51403 1
(5-Phenyl-1,2,4-triazol-3-yl)urea +1.0496668 35132 1 1 1 54175 57136 47421
?-Glutamyl-?-cyanoalanine 1 1 27715 113833 25656 1 49524
13-Deoxytedanolide -6.945 1 1 1 1 1 1 1
13-Deoxytedanolide -9.147667 1 1 1 1 1 1 1
1-Nitro-5,6-dihydroxy-dihydronaphthalene 9099 1 78609 1 1 27591 58887
2 -(Butylamido)-4-hydroxybutanoic acid 9216 13515 35053 1 14349 1 1
2,5-Dichloro-4-oxohex-2-enedioate 974130 1 930944 968972 895868 1 750268
2-oxo-dodecanoic acid 29988 53862 11753 1 15288 1 175114
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.101 1 73963 132937 43725 18542 1 15332
3-(3'-Methylthio)propylmalic acid 1 1 11131 16170 1 12840 1
3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.463222 1 1 1 1 1 1 1
378.7438@5.9144444 99339 89924 1 135926 1 1 64079
3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid 65024 26857 31652 25176 1 1 14152
3-Buten-1-amine +1.036889 137387 35443 1 1 45849 111479 1
3-Hydroxyanthranilic acid 1 1 24714 1 1 1 1
3-Hydroxy-N-methylpyridinium 1 84031 29521 1 1 1 33758
3-methyl-adipic acid -5.3188887 1 1 1 1 1 1 1
400.7572@6.0074444 75881 75436 1 157641 1 1 50066
442.7675@6.025 247271 104554 1 203231 1 1 47449
461.6541@0.89300007 1 1 1 1 1 1 1
464.7808@6.1074443 167082 74124 47876 181520 1 1 30859
499.6448@0.8938889 1 1 1 1 1 1 1
4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl 1 1 1 1 1 1 1
4-Oxo-1-(3-pyridyl)-1-butanone 1 1 1 1 1 1 1
4-Sulfobenzyl alcohol -5.1148887 1 1 1 1 1 1 1
526.655@6.438 493456 114198 109907 451504 1 1 160812
539.8257@5.920222 1333404 515247 60232 45368 1 1 463176
541.6651@6.568556 428604 97896 196948 775583 1 1 171067
557.6043@0.89277774 1 1 1 1 1 1 1
561.8383@5.9236665 427765 160045 62080 108082 17387 1 142259
5a-Dihydrotestosterone sulfate -6.7102222 1 1 1 1 1 1 1
6,8-Dihydroxypurine 1 17129 1 1 1 39031 28211
627.1878@13.589 1 8751 23915 23757 1 20811 1
629.5414@0.8928889 1 1 1 1 1 1 1
691.5005@0.8926667 1 1 1 1 1 1 1
717.4842@0.89188886 1 1 1 1 1 1 1
749.4597@0.8917779 1 1 1 1 1 1 1
7-Methylxanthine 1 75434 68401 33482 68442 1 40357
7-Methylxanthine -3.3013334 1 1 1 1 1 1 1
7-Sulfocholic acid 1 1 1 1 1 1 1
825.3904@0.89177775 1 1 1 1 1 1 1
8-Hydroxy-7-methylguanine 1 1 1 1 1 1 1
8-methylcaffeine +3.6057777 17740 1 1 12910 1 17829 9386
9,14-dihydroxy-octadecanoic acid -10.889223 1 1 1 1 1 1 1
917.3401@0.8905556 1 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.733667 1 14978 12869 1 1 16094 15748
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.6407776 338485 24491 8115 9997 1 1 27560
9-hydroxy-16-oxo-hexadecanoic acid -10.594777 1 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid 18180 1 6067 21758 9850 1 31126
Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid +11.430332 10368 1 23845 1 17720 12533 1
Ala Ser Val 1 45152 31082 1 1 20013 1
AminoDHQ +1.6336665 1 1 1 47749 26124 45966 21615
Aminoparathion 1 1 1 1 1 1 1
Arabinosylhypoxanthine 1 1 11401 1 115428 1 32001
Arg Arg Thr 1 1 1 1 1 1 1
Arg-OEt 1 1 69110 164578 95251 1 190847
Azafenidin 1 8987 12621 14631 1 10351 1
Benztropine 16374 14780 14677 1 17038 1 14053
Butopyronoxyl +5.2543325 1 30659 117673 109698 13869 1 49729
C10 H13 N5 O2 14028 1 1 18526 1 15123 19041
C10 H13 O3 1 44640 74588 35156 30246 1 1
C10 H14 N4 O3 51431 1 175598 27960 291669 1 74246
C10 H22 O3 +8.284556 22016 1 32306 1 1 1 1
C12 53737 68623 148023 1 1 65565 41984
C12 H20 O5 1 623588 1 1 1 128917 1
C12 H24 O8 +3.5433335 128202 156341 105932 1 70545 34513 1
C12 H3 Cl3 N3 O8 S4 1 1 1 1 1 1 1
C13 H25 Cl N3 O3 39749 1 47607 1 21515 1 62341
C15 H6 N5 O16 +6.3941107 629999 155116 104470 433981 1 1 184312
C16 H19 N5 O2 1 1 1 1 50603 25612 15960
C16 H39 N11 O7 686724 163749 86373 342720 1 1 194495
C16 H44 N19 O2 1 16585 13763 15741 1 13724 12946
C16 H7 N2 O14 S +6.3890004 922071 239235 1 507529 1 1 233759
C17 H24 N2 O3 +7.3693337 18022 1 781186 1 18587 1 61923
C17 H43 N16 O7 1116835 388079 24299 50538 1 1 345505
C18 H2 N O16 S3 1 723507 77011 172384 24437 1 583167
C18 H35 N5 47433 1 45544 47199 1 47393 1
C19 H4 N2 O11 S 557037 146131 30418 107100 1 1 148936
C19 H47 N16 O8 1564353 459020 1 107614 1 1 396881
C23 H10 N O24 S 365716 98657 27085 121115 1 1 97084
C23 H52 N23 O 10997 13102 10351 1 13801 1 1
C24 H49 N3 O 21227 16260 21291 1 26876 1 64800
C24 H8 N3 O25 227011 57559 24873 102663 1 1 63963
C25 H41 N4 O4 S 1 1 1 1 1 1 1
C26 H12 N3 O26 +6.5266666 123086 25757 39573 161078 1 1 39933
C27 H41 N15 O 1 8389 11371 1 1 10975 1
C27 H53 N8 O10 3526066 1138138 1 749760 32615 1 877233
C29 H55 N8 O3 1 10420 9856 10191 1 9076 1
C3 Cl2 N O2 S 409052 1 1 458329 1 1 221243
C30 H55 N15 O7 353429 92883 41270 160684 1 1 97434
C31 H57 N5 O12 1398731 635317 121973 403754 1 1 378251
C34 H24 Cl N5 O 19027 1 16471 19115 16469 10879 1
C36 H73 N5 O S3 1 1 1 1 1 1 1
C37 H21 N20 1 1 9055 9308 6542 6787 1
C39 H17 Cl N12 1 1 9642 11161 6574 9569 1
C39 H43 O2 S5 1 7520 16242 1 10075 1 5226
C4 Cl2 O3 S4 1 1 1 1 1 1 1
C41 H80 Cl3 N S5 1 1 1 1 1 1 1
C45 H66 Cl N4 O4 S5 1 1 1 1 1 1 1
C47 H72 N7 O3 69960 1 1 1 94384 1 120690
C47 H83 N O5 1 25425 1 34522 1 30392 18386
C48 H71 N4 O10 36918 44625 45197 16875 14229 1 1
C5 N2 S2 31368 1 31536 21489 28875 1 1
C6 H14 O3 +4.240222 1 1 24905 24499 23222 1 1
C6 H8 N3 O5 184959 1 1 1 1 1 821843
C7 H2 N2 O2 S 1 1 1 1 1 1 1
C7 H2 O11 S 1 77386 79423 83566 75384 1 1
C9 H12 N 1 1 19844 11376 59787 13849 28373
C9 H16 N2 O2 1 1 1 1 15153 16571 36365
CAY10594 -7.057889 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate 1 1 1 1 1 1 1
Cordycepin +0.942 1 41300 1 27291 1 8410 1
Crotanecine 1 70384 48246 1 1 1 1
Cymarin -7.5345554 1 1 1 1 1 1 1
Dicamba 1 1 9102 47682 199718 1 1
Diethylene glycol +1.6625556 154353 685510 120067 17160 26092 15903 1
Dihydroxycarteolol M1 -5.783556 1 1 1 1 1 1 1
Dihydroxycarteolol M2 +5.7805557 48831 1 1 1 56504 1 27347
Diisopropyl phthalate 1 1 1 1 1 30011 18364
Dioxacarb 1 11232 9606 1 1 11470 1
Dolichyl b-D-glucosyl phosphate 1 1 1 1 1 1 1
dTDP-D-glucuronate +6.7235556 74148 1 116366 460419 1 1 56939
Gabapentin 1 1 43834 132125 24414 1 1
Gly Ile Ala 13796 1 1 1 42750 24934 1
Halaminol A 18567 1 1 16534 1 21278 1
Hippeastrine 1 1 1 1 1 1 1
His Lys Met 1 1 1 1 1 1 1
Hydrocortisone butyrate propionate -10.588555 1 1 1 1 1 1 1
Istamycin AO +5.789 1 75501 14225 57861 1 1 51944
L-gamma-glutamyl-L-valine 16829 31758 42679 19155 19445 1 1
Lupulone +9.726334 19623 1 1 1 103375 6745 23532
Madecassic Acid -6.944778 1 1 1 1 1 1 1
Met-Gly-OH 1 1 1 1 1 1 1
Methyldopexamine sulfate 23436 20838 1 1 1 1 1
Mitragynine 32377 29282 1 1 1 19774 5418
MRE-269 157826 1 147750 44817 177580 1 218834
Myristic Acid ethyl ester 1 1 1 1 1 1 1
Myrrhanol A 1 1 18949 15878 16197 1 17067
N-(3,4-Dichlorophenyl)-malonamate 1 1 1 21927 92285 1 1
n-Butylbenzene 26525 33360 24189 1 1 22448 43512
N-Hydroxy-1-aminonaphthalene 1 32859 67326 1 7183 7115 1
N-oleoyl ethanolamine 1 1 1 15516 13067 14671 1
N-stearoyl glutamic acid 156509 1 1 11557 44039 13343 14306
N-stearoyl valine +13.434556 18316 1 8289 1 11596 1 14952
Obtusilic acid 1 28127 33298 1 1 18888 1
Orthoform 1 53084 99001 1 1 1 24790
para-Benzoquinone dioxime +1.626 34642 1 41801 1 49108 29728 37553
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 1168146 492777 1 547398 1 1 242991
PE-NMe2(O-14:0/O-14:0) 1 1 10433 9477 1 8859 7142
PG(16:1(9Z)/0:0) 17708 14254 9971 21052 1 1 26817
PG(22:2(13Z,16Z)/0:0) 43521 40291 1 1 1 42365 1
PG(O-18:0/18:3(6Z,9Z,12Z)) -10.595445 1 1 1 1 1 1 1
PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 8048 1 1 1 84536 1 29761
Phenylacetylglycine dimethylamide 1 26265 71604 19779 31227 1 20680
Physovenine -5.4121113 1 1 1 1 1 1 1
PI(12:0/12:0) +6.2968884 602361 155323 49876 196549 1 1 158309
PI(P-16:0/0:0) 1 1 1 1 1 1 1
Piperidione 1 792139 373581 40865 142518 1 39384
Piperonyl sulfoxide 27767 1 1 12468 1 1 12045
Pleurostyline +5.847111 13082 356551 31686 1 109923 1 17083
Pleurostyline +5.936333 606234 250197 97565 390173 1 1 118672
Practolol +3.937667 1 36482 19024 1 1 55835 14987
PS(19:0/0:0) 577425 220090 34156 125178 1 1 209942
PS(O-20:0/0:0) +5.8921113 874932 320920 32773 30107 1 1 269133
Pseudouridine -1.6374445 1 1 1 1 1 1 1
Quinagolide +6.7464447 37725 1 123019 68490 1 1 259450
Risperidone -7.7713337 1 1 1 1 1 1 1
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide 1 15181 39247 1 1 1 1
Se-Adenosylselenohomocysteine 1 1 1 1 1 1 1
Serratanidine 96310 68396 1 43310 1 1 57725
Solanidine 1 1 728855 94312 33828 16155 100996
Sophoranone 1 10318 22528 17989 23179 1 14105
Symphytine +5.9939995 76438 29182 10200 45688 1 1 17871
Syringolin A 16882 14076 25451 90324 1 1 1
Tacrolimus +6.569333 92634 15339 37156 168384 1 1 24886
Teleocidin B-1 6808 8019 8882 9156 9279 1 8247
trans,trans-1,4-Diphenyl-1,3-butadiene 31309 38944 49258 38569 1 1 1
Trimeprazine sulfoxide 1 150887 30068 22267 35662 1 109296
Tris(butoxyethyl)phosphate -10.605223 1 1 1 1 1 1 1
Tyr Leu +4.385 1 1 58070 20357 25370 1 1
Tyr Thr Lys 277250 152363 21749 1 1 1 120310
Tyr Tyr Lys 19955 1 1 12709 44382 1 29765
Undecanedioic acid -7.585 1 1 1 1 1 1 1
Zalcitabine 24940 1 1 1 19280 1 29088
(+)-Eudesmin -5.555625 1 1 1 1 1 1 1
(+/-)-6-Hydroxy-3-oxo-alpha-ionol 1 17417 22225 1 1 1 1
(±)8-gingerol 1 1 1 1 1 1 1
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid 13395 12476 14477 1 12850 1 1
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone 1 1 1 1 1 1 1
(2S)-2-Phospholactate 1 1 1 1 1 1 1
(4S)-4,5-Dihydroxypentan-2,3-dione -3.1940002 1 1 1 1 1 1 1
(6S)-dehydrovomifoliol 1 1 10651 9733 10189 8662 1
(E)-3-methylglutaconic acid +0.971125 46045 1 1 22066 1 1 30278
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole -4.4807506 1 1 1 1 1 1 1
1,4'-Bipiperidine-1'-carboxylic acid 26741 1 122720 332928 442945 1 1
1007.2722@0.890125 1 1 1 1 1 1 1
1059.2378@0.89062494 1 1 1 1 1 1 1
121.9617@0.81949997 1 1 1 1 1 1 1
12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one 8263 1 1 8083 1 1 1
161.8494@0.99775 1 1 1 1 1 1 1
170.9198@0.886 14281 1 1 1 1 1 25325
18-hydroxy-9R,10S-epoxy-stearic acid +10.609125 37073 1 1 10527 1 1 11993
190.9389@0.831125 1 1 1 1 1 1 1
1-Methyluric acid 1 1 1 1 1 1 1
1-Naphthylamine 90821 1 14051 505338 349831 1 1
2 -(Butylamido)-4-hydroxybutanoic acid +1.0313749 20810 57865 1 45869 15363 1 1
2,3-dinor Thromboxane B1 +11.89 1 8058 8225 9277 5304 1 13066
231.8354@0.900375 278519 1 1 1 253819 255967 198927
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.1303749 1 9719 1 1 1 1 5535
2-Hydroxymethylclavam 1 13778 13122 1 6704 1 1
2-Methylpyridine 1 39061 1 1 1 1 28137
2-Nitrofuran 1 1 1 1 1 1 1
2-Phenylbutyrolactone 35796 1 1 1 1 1 34054
2-Pyridyl hydroxymethane sulfonic acid 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.371876 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.42025 1 1 1 1 1 1 1
3-Methyl-2-thiohydantoin 1 1 1 1 1 1 1
3-Methylamino-1,2-propandiol 1 1 61276 11387 19353 19786 45789
3-oxo-adipic acid 1 1 1 1 1 1 1
422.7702@6.094375 57972 58008 1 142977 1 1 1
445.6798@0.8945 1 1 1 1 1 1 1
486.7938@6.1848755 108895 44026 1 153465 1 1 19209
4-Formylsalicylic acid 1 1 1 1 1 1 1
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) +6.969125 28724 1 32617 34561 36647 1 145283
4-PIOL -0.87012494 1 1 1 1 1 1 1
4-Pyridoxic acid +3.0055 1 113880 25877 1 1 1 60060
523.6074@0.89425004 1 1 1 1 1 1 1
556.3405@6.60875 299164 1 183589 747598 1 1 136117
570.6813@6.5632505 160840 1 98203 464316 1 1 50229
585.6912@6.6862497 111425 1 122905 490456 1 1 64514
5a-Dihydrotestosterone sulfate +3.6609998 1 24370 21346 1 22221 1 1
5'-Deoxy-5'-fluoroadenosine 1 27959 1 28089 35024 1 31642
5-Methoxytryptophan 60507 1 123480 30663 70636 1 45961
614.7074@6.674875 33731 1 54108 232895 1 1 23854
633.5337@0.8927501 1 1 1 1 1 1 1
6-O-Methylguanine 1 1 302667 90930 1 20759 205922
6-O-Methylguanine +1.8257501 1 432711 418894 162758 341054 1 336614
708.7645@6.528375 219231 37839 1 24553 1 1 84961
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.621625 1 1 1 1 1 1 1
A 80987 1 1 11814 13268 1 1 6774
Acetylenic acids 1 19738 1 493705 713923 1 282300
Ala Pro 1 1 44876 50960 24819 1 32373
all-trans-hexaprenyl diphosphate +5.54475 109737 54289 1 24881 1 1 44220
alpha-Methylstyrene +10.137751 28233 1 36102 1 1 36904 26824
Anandamide (20:2, n-6) 1 1 8787 1 7745 1 12737
Anthranilic acid +1.598875 46852 69268 205417 1 1 1 1
Avermectin A1a monosaccharide +6.3924994 204856 38549 32127 127821 1 1 59223
Benzaldehyde 1 1 1 1 48685 1 1
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 1 1 1 1 1 1 1
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +5.220625 1 122585 1 44619 1 1 29358
Bethanechol 70443 7413 66674 20187 1 1 1
Bethanechol +1.19025 1 60254 24035 11824 1 1 1
b-Glucose 1 68035 292448 176634 304966 232229 1
C10 H2 N3 O5 S2 -0.798375 1 1 1 1 1 1 1
C11 H6 Cl2 O S2 29281 1 1 1 26153 29559 1
C12 H25 Cl3 N2 O9 S2 1 1 1 1 1 1 1
C12 H3 Cl N2 O10 S2 70097 1 65707 1 1 1 54218
C13 H16 N6 11881 38315 36325 10818 14766 1 1
C13 H25 N O3 +13.266501 1 1 1 1 15447 1 21050
C13 H25 N2 O2 S 35830 1 1 5878 1 1 18415
C14 H17 N2 O2 1 21546 1 1 1 1 13144
C14 H21 N5 O2 1 12239 1 1 1 1 14634
C15 H23 N O6 1 1 1 1 39359 33542 21716
C15 H38 N10 O8 36646 11206 1 36897 1 1 1
C16 H14 N O21 270938 1 113054 463103 1 1 109384
C16 H20 N4 O2 1 43485 1 22340 12914 1 29878
C16 H33 Cl N3 O12 -3.4512498 1 1 1 1 1 1 1
C16 H42 N15 O7 203733 1 42902 359794 1 1 79078
C17 H11 N6 O17 +6.64825 186867 1 152427 626493 1 1 92499
C17 H20 Cl N O 1 1 25829 1 1 1 1
C18 H21 N5 O2 1 1 1 1 1 15371 43634
C19 H2 N O22 S 865898 258669 1 66378 1 1 219094
C19 H6 Cl2 N O14 S3 1 1 1 1 1 1 1
C20 H29 N13 O3 13289 1 1 1 41823 1 21992
C21 H2 O18 S2 704778 247051 1 45870 1 1 215720
C21 H6 N O23 S 721247 215806 1 114826 1 1 189105
C22 H2 O24 783769 246021 23427 1 1 1 206931
C22 H4 N3 O24 578501 154373 1 120679 1 1 145145
C22 H45 N8 O2 10445 11723 1 13576 1 9625 9022
C22 H49 N8 O10 103631 1 55848 372784 1 1 54666
C24 H27 N10 O 1 30498 1 1 69379 1 50667
C24 H41 N8 O +12.370501 1 15226 1 1 1 12849 1
C25 H51 N8 O3 1 1 1 7907 8624 1 8688
C25 H54 N3 O2 S2 1 1 1 1 1 1 1
C26 H58 Cl3 N22 O4 S2 1 1 1 1 1 1 1
C27 H2 Cl2 O4 S3 21388 1 21098 1 20152 1 1
C27 H6 N O6 1 1 1 1 1 1 1
C3 H2 Cl N2 S4 1 1 48990 1 45827 1 65086
C3 H4 Cl2 N5 O3 1 1 1 1 1 1 1
C3 H6 S2 1 1 27547 5451 5926 1 9992
C30 H20 N15 O12 50834 1 9317 43994 1 1 17371
C31 H51 N18 O3 189020 31765 1 28921 1 1 69165
C32 H20 N6 O29 S 1 1 1 1 1 1 1
C32 H44 N4 O4 +7.8513756 104739 1 1 1 1 27994 1
C32 H69 N6 O10 S2 47513 1 1 59543 1 1 24658
C33 H25 N8 O S2 1 1 109004 122372 1 94002 1
C33 H46 N3 O4 S2 1 1 1 1 1 1 1
C33 H47 Cl N6 O3 69962 1 1 1 27880 11003 12104
C33 H48 N4 O7 12667 1 1 1 1 10973 1
C34 H44 N4 O8 1 1 1 1 13370 15815 1
C34 H48 N15 O 1 14098 13167 1 1 7150 1
C36 H12 N10 O25 1 1 1 1 1 1 1
C36 H70 Cl N8 S4 25386 1 1 1 1 1 27335
C39 H67 N O12 S 1 1 1 1 1 1 1
C4 H Cl N O3 S2 1 1 158767 74161 106140 1 1
C4 H N O4 S 7139 54928 6150 1 1 49100 6967
C4 H5 N O 1 38822 1 24517 1 1 12189
C4 H7 Cl3 N2 O4 S4 53597 1 1 1 55378 53324 1
C40 H74 Cl3 N2 O5 S5 1 1 1 1 1 1 1
C41 H81 O7 S2 50811 39843 72202 58602 1 64976 1
C42 H78 Cl N5 S2 41805 34509 1 48671 1 1 21218
C43 H85 N3 O3 S2 1 17739 18446 1 1 16246 1
C47 H100 N4 O2 116590 15814 1 43469 1 1 39739
C47 H27 Cl N2 S 1 1 22051 30631 1 15520 1
C49 H57 N4 O4 S2 1 1 1 1 1 1 1
C5 H6 O 142357 1 103653 258570 68763 1 503576
C5 H8 N5 O 1 1 1 1 1 19865 1
C52 H102 N5 31871 1 10591 26806 1 1 10893
C52 H96 O S3 1 1 1 1 1 1 1
C6 H12 O3 S 1 1 1 1 1 84004 1
C6 H3 Cl3 O9 S 1 1 1 1 1 1 1
C6 N S 1 1 129717 165743 1 1 1
C7 H16 N2 +0.82062495 1 1 124135 53037 680692 1 1
C8 H4 O S5 1 1 1 1 1 1 1
C9 Cl2 O8 S5 1 1 24548 27607 25008 1 1
C9 H Cl N O3 S2 1 1 1 1 1 1 1
C9 H13 N O4 1 1 1 1 1 1 1
C9 H21 N O3 43306 36088 36479 1 1 1 24566
Callytriol C 1 1 21309 17357 1 19140 1
Callytriol C -11.043875 1 1 1 1 1 1 1
CAY10401 1 1 1 1 1 1 1
CAY10594 -7.84875 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -7.5486245 1 1 1 1 1 1 1
cis-Zeatin 1 34642 1 1 141042 1 28223
cis-Zeatin +2.58825 1 1 1 10300 853308 1 120631
Crotanecine +1.398 15997 27313 1 27117 1 10624 31813
cyclandelate 1 1 1 1 1 1 1
Cymarin 1 1 1 1 1 1 1
Cymather aldehyde methyl ester +5.4361253 1 68187 1 1 28335 1 45893
Cypendazole 12913 20964 25064 1 1 1 1
Cyromazine 1 1 6987 1 15533 14465 23925
Decoside 1 1 1 1 1 1 1
Deoxyguanidinoproclavaminic acid 107125 28538 126345 37067 33823 1 67881
Desflurane 67226 75942 167707 1 1 83984 77747
D-Fructofuranose 1,2':2,3'-dianhydride 61703 1 1 342659 53493 1 1
D-Fructofuranose 1,2':2,3'-dianhydride +1.1516249 263425 1 37495 138501 79747 1 1
Diacetyl 1 1 305403 365631 158408 1 405283
Dibutyl succinate -8.121 1 1 1 1 1 1 1
Diethylene glycol +6.4227505 19109 1 1 19540 23357 23773 1
Dimethoxane 1 6946 1 1 1 11377 13082
Dinoflagellate luciferin +8.8846245 30737 1 25123 1 74770 1 139443
DL-8-hydroxy stearic acid 1 1 1 1 1 1 1
dolichyl D-xylosyl phosphates 19523 1 1 20887 1 12892 1
D-Phe-Pro-Arg-CH2Cl +6.48 26430 1 66626 28290 1 1 112775
Echitovenine +7.57075 29016 6868 1 1 36116 1 13062
Enicoflavine 1 1 51365 1 1 1 1
Enicoflavine +1.4085001 1 47810 1 1 1 16498 1
ent-Corey PG-Lactone Diol +4.969375 1 1 50992 35784 26170 1 46997
Ergoline-8-methanol, 10-methoxy-, (8b)- -6.6074996 1 1 1 1 1 1 1
Euxanthone 20379 1 27187 13605 1 16316 1
Fagomine +1.157125 1 1 1 1 23432 48465 1
Fagomine +1.336625 26941 51363 1 1 1 1 1
Fampridine +1.393625 1 16677 14646 9180 9864 1 1
Gabaculine +1.25225 1 39434 1 17016 1 1 1
Gentamicin X2 -9.70325 1 1 1 1 1 1 1
Heptaminol 311359 1 1 92455 1 1 1
Heritonin 10261 1 1 1 22233 1 30739
Hexanoylglycine +4.1555 20099 75372 34174 1 1 1 1
Isoguanosine 1 1 24201 41487 131990 1 108848
I-Urobilin +11.986751 37025 1 22085 14314 67365 1 117569
I-Urobilin +9.242 36209 1 22063 31456 60636 1 329986
Kuhlmanniquinol 1 1 1 1 1 1 1
L-Homotyrosine +1.6335 24441 1 15842 1 1 1 1
L-prolyl-L-proline +3.5625 1 64469 1 1 1 1 26438
LY255283 +13.442374 1 1 9476 13903 6724 6093 1
Lys Lys Trp -10.5895 1 1 1 1 1 1 1
Lysine 1 1 1 1 1 1 1
Mandelonitrile 1 54502 1 1 1 110754 1
Mephenesin -5.374875 1 1 1 1 1 1 1
Mesobilirubinogen +9.100875 378303 1 50484 81508 1539538 1 3983318
Meteloidine 95280 1 50797 21973 21122 1 22706
MG(16:1(9Z)/0:0/0:0) -12.7560005 1 1 1 1 1 1 1
Microlenin -7.8615 1 1 1 1 1 1 1
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.1861258 271852 112837 89077 1 1 1 49583
N-(2,3-Dihydroxybenzoyl)-L-serine 1 1 1 1 1 1 1
N(alpha)-gamma-L-Glutamylhistamine 44362 1 90384 45441 54858 11162 1
N?-Acetyl-L-arginine 71680 1 155276 1 61484 1 1
N1,N12-Diacetylspermine +1.23 52147 1 56885 725323 531169 1 247511
N-Acetyl-D-quinovosamine +1.303875 24609 79659 1 28604 27356 1 24468
N-Hydroxy-L-phenylalanine 1 15251 1 1 1 1 1
N-Methyl-L-alanine 1 1 1 1 1 1 1
n-Pentadecylamine +10.276751 25190 25311 26483 1 1 14842 1
N-stearoyl glutamine 1 12985 9861 1 1 1 16005
Nupharidine 25055 15084 1 47788 1 1 72789
Orthoform +1.400625 1 42563 1 1 33718 1 1
Otonecine +5.5015006 1 1 1 1 14051 15863 25159
p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid 1 1 1 1 1 1 1
PE(14:0/16:0) 1 1 1 1 1 1 1
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) 96656 1 21929 92510 1 1 34213
Perindoprilat lactam A 1 1 1 1 21138 8087 1
Petromyzonol 11015 10188 9143 1 1 9648 1
Phe Phe Ile -6.77925 1 1 1 1 1 1 1
PI(O-16:0/13:0) 1 1 1 1 41350 1 25346
Prasterone sulfate 1 1 1 1 1 1 1
Pro Ala 1 1 120084 50630 184962 1 133917
Pro Ser Pro 1 21762 1 9220 6597 1 1
Propionylglycine 1 20202 1 1 1 1 42046
Proscillaridin A 1 1 1 1 1 1 1
PS(19:0/0:0) +5.970375 1 17108 104770 1 1 1 888694
PS(19:1(9Z)/14:1(9Z)) 80561 9314 1 44252 1 1 27742
Pseudouridine 6179 1 6016 10834 42200 1 34256
Pseudouridine +1.33525 1 7664 1 1 1 23525 16575
Ptilosteroid A 1 1 1 1 1 1 1
Risperidone -7.6067495 1 1 1 1 1 1 1
Sarmentosin epoxide 1 1 1 1 1 1 1
Sarracine 10909 8702 1 1 12164 9319 9424
Secobarbital +0.99249995 22246 43696 44529 1 40568 1 39979
Tabernamine 1 23987 1 33688 1 1 1
Tafluprost 15613 18488 1 1 1 1 1
Taurine 1 1 1 65661 122594 1 1
Tauroursocholic acid +5.250375 73941 42166 1 13400 1 1 40726
Tenovin-6 820373 390978 1 60412 1 1 298461
THA +9.728 1 1 1 10345 54764 1 16244
Theaflavin-3-gallate 144919 24682 1 37787 1 1 54695
Thr Leu +3.8046248 1 8600 77733 26093 73453 1 1
Tigloidine 1 1 29153 1 10337 1 1
trans,trans-Farnesyl phosphate 43182 1 1 20420 1 1 27890
trans-2-Phenylcyclopropanecarboxylic acid 22565 21583 1 1 13229 1 22455
Trichostatin A +8.564501 30029 1 39760 12610 71066 1 69786
Tyramine-O-sulfate 1 1 1 1 1 1 1
U-18666A 9736 1 7228 1 1 11814 1
Undecylprodigiosin +6.7068744 1 10827 9259 11854 11623 1 1
Val Val -3.397125 1 1 1 1 1 1 1
Valeroyl Salicylate 1 1 13251 1 29786 1 24190
VPGPR Enterostatin 362861 1 1 482596 1 1 130848
Zaprinast 1 59886 15236 1 27368 1 80328
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.341857 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.754715 1 1 1 1 1 1 1
(3R)-3-isopropenyl-6-oxoheptanoic acid -6.5519996 1 1 1 1 1 1 1
?-Glutamyl-?-aminobutyraldehyde 7471 1 1 21682 1 27861 1
1,1-Bis(4-hydroxyphenyl)ethane 1 1 26831 43749 1 1 1
1,2-Epoxypropane 1 1 1 1 28082 7504 1
1,3,7-Trimethyluric acid 1 1 1 1 1 1 1
1,5-Naphthalenediamine 1 1 1 1 125551 1 1
1,5-Naphthalenediamine +3.9932857 112934 19817 55741 1 35416 1 1
1,8-Diazacyclotetradecane-2,9-dione 1 1 160297 239094 239472 1 388334
10,11-Dihydro-10,11-dihydroxyprotriptyline +9.169143 795353 1 1 1 74323 41919 54007
100.0012@0.8364286 1 1 17012 36047 63371 1 1
1027.2628@0.8904285 1 1 1 1 1 1 1
1035.2559@0.8902856 1 1 1 1 1 1 1
11-Methyl-9Z,12-tridecadienyl acetate +10.480429 1 18855 17249 49652 1 1 16106
1220.8396@10.608857 1 1 1 1 65731 1 18293
13-Deoxytedanolide +10.31043 1 11254 1 1 11401 1 1
13-tetradecen-2,4-diyn-1-ol 1 15397 1 1 1 1 1
143.1113@1.6210002 12793 1 1 1 1 13210 1
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide 26163 1 43671 1 23823 1 60987
1-O-Methyl-myo-inositol +4.585714 105429 1 1 1 68820 1 1
2,3-Dinor-6,15-diketo-13,14-dihydro-20-carboxyl-PGF1a 29916 1 1 22228 46798 1 16862
2,3-Dinor-6-keto-prostaglandin F1 a 12602 15661 14973 1 1 13955 1
2,5-Dichloro-4-oxohex-2-enedioate +0.8791429 1 879074 1 1 1 976840 1
20-Dihydrodexamethasone 1 1 1 1 1 1 1
2-Amino-5-oxohexanoate +3.2054286 16656 16509 15502 1 11435 1 1
2-amino-tetradecanoic acid +10.649285 1 1 1 1 16372 6848 16668
2-Dehydro-3-deoxy-L-rhamnonate +1.3991429 14458 1 1 1 8755 18321 1
2-Dehydro-3-deoxy-L-rhamnonate +1.6197144 16504 1 1 1 6903 21982 1
2-Deoxy-scyllo-inosamine +0.97728574 1 10257 39100 1 20823 14779 25015
2-Ethylisonicotinamide 1 1 1 11554 1 1 24952
2'-Hydroxy-2,4',6'-trimethoxychalcone 1 1 1 1 27334 8706 51301
2-Hydroxymethylclavam +0.99785715 51547 1 16789 112527 1 1 1
2R-aminoheptanoic acid +1.5124286 1 1 94073 1 1 1 1
3-(4'-Methylthio)butylmalic acid 19372 1 1 9576 16235 1 10985
3,5-Dimethoxyallylbenzene 1 53906 1 1 1 21194 20528
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.608428 1 1 1 1 226259 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.691999 27485 1 1 7661 120044 1 18559
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.4744287 1 1 1 1 1 1 112862
343.7389@0.8942858 1 1 1 1 1 1 1
381.7591@0.89699996 58505 1 57459 1 1 1 44557
383.7266@0.8941429 1 1 1 1 1 1 1
387.7212@0.89357144 1 1 1 1 1 1 1
387.9451@0.8298572 1 1 1 1 1 1 1
3-Acetamidopropanal 1 21194 1 1 1 1 1
3-Acetamidopropanal +1.5724286 146491 10943 16974 181490 1 1 36978
3-Deoxyguanosine 1 1 1 1 142288 1 68004
3-hydroxy-dodecanedioic acid +6.4741435 1 14731 31258 24544 1 1 1
3-Methyl-L-histidine 33675 1 153483 35910 1 34369 794369
4-(dimethylamino)cinnamaldehyde 1 57889 54153 1 51606 1 1
404.2764@7.777 1 1 1 1 1 1 1
455.7303@0.8935715 1 1 1 22530 19979 1 1
4-Aminomethylindole 1 1 1 12587 25474 10361 15783
4-Hydroxycinnamic acid +9.477142 1 45795 46279 1 43365 1 39876
4-Hydroxyfurano[2'',3'':6,7]aurone 1 1 1 1 1 1 1
4-Hydroxyphenyllactic acid +1.382 1 27042 1 1 14481 1 13926
4-keto palmitic acid +11.414 13510 1 1 33323 1 13057 31042
4-keto palmitic acid +11.757429 1 25425 1 1 9064 19113 1
5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole 1 1 13082 1 11256 1 28359
517.6156@0.89371437 1 1 1 1 1 1 1
517.8128@5.846286 1 348214 54269 1 1 1 339021
541.6648@6.480143 261673 1 1 375141 1 1 95921
561.8392@6.0062857 1671079 647639 1 1 1 1 532202
585.6912@6.6008573 75800 1 62912 286518 1 1 1
599.7149@0.87942857 1 1 1 1 1 1 1
5-Acetoxypalisadin B -5.603286 1 1 1 1 1 1 1
5a-Dihydrotestosterone sulfate -7.6974287 1 1 1 1 1 1 1
5-Oxoavermectin ''1b'' aglycone -6.9244294 1 1 1 1 1 1 1
5-Oxoavermectin ''1b'' aglycone -9.199858 1 1 1 1 1 1 1
6?-Methylprednisolone Acetate -7.384143 1 1 1 1 1 1 1
600.5619@0.89185715 1 1 1 1 1 1 1
635.5314@0.8934286 1 1 1 1 1 1 1
657.6731@0.8797143 1 1 1 1 1 1 1
6-hydroxy caproic acid +4.0365715 1 1 1 1 1 78264 1
761.7059@0.87714285 1 1 1 1 1 1 1
7-Methyl lauric acid 7371 8996 10800 1 1 1 1
7-Oxoheptanoic acid +1.3752857 1 49870 1 1 11098 1 1
83.9874@0.83671427 1 1 1 1 41070 1 1
881.3737@0.8907143 1 1 1 1 1 1 1
8-Dimethylallyllisetin 1 1 1 1 1 1 1
8-hydroxy caprylic acid 1 1 1 1 1 10351 1
8-Hydroxy-7-methylguanine +3.0308573 20260 28522 35706 22237 46588 1 1
95.9642@0.83671427 1 1 1 12771 29702 1 1
983.302@0.892 1 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.442143 1 20882 23358 22482 1 1 14661
9-Hydroxyrisperidone -6.996571 1 1 1 1 1 1 1
Abyssinoflavanone VI 1 1 1 1 1 1 1
Acetylenedicarboxylate -0.91028565 1 1 1 1 1 1 1
Acetylshikonin 1 18019 1 1 1 19423 1
AF-2 -1.609 1 1 1 1 1 1 1
Allopumiliotoxin 267A 1 1 1 8911 8440 1 1
Alpha-D-Fucose 1 1 22694 22021 1 1 98993
Amidithion 1 1 1 1 1 1 1
Amobarbital 1 11811 28333 1 10990 1 9681
Anastrozole 48592 16391 1 1 1 1 46125
Anthranilic acid +0.9837142 1 1 14629 1 1 9213 1
Arbutin -1.3859999 1 1 1 1 1 1 1
Auramine -10.970857 1 1 1 1 1 1 1
Aureothin 1 1 1 1 1 1 1
Balfourodine 1 1 1 1 1 1 11032
Benzofuran 1 1 1 57076 31090 21764 24567
Bestatin +3.6974285 729344 28880 25076 1 1 18578 14311
Bestatin +4.8338575 1 31696 1 1 1 1 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.34 29041 1 7671 26329 24707 1 128899
butalbital 1 65143 6594 1 1 1 1
C10 H2 N3 O5 S2 -0.6907143 1 1 1 1 1 1 1
C10 H23 N3 O 1 1 1 136825 1 1 33058
C10 H4 N3 O6 S3 -0.7497143 1 1 1 1 1 1 1
C11 H10 N4 O 91794 1 49428 1 25020 1 1
C11 H11 N2 O 1 18502 1 1 1 6194 30256
C11 H11 N5 O 1 1 1 1 1 1 11059
C11 H11 N5 O +3.0294287 1 1 1 1 1 26306 31403
C12 H24 O8 171732 159967 1 1 1 45145 1
C12 H7 Cl N O10 S4 31337 1 1 32516 28136 1 1
C13 H35 N8 O9 491226 212879 133129 1 1 1 91289
C13 H37 N16 O2 S 77116 1 22596 1 88576 1 1
C14 H10 O20 419634 1 1 308371 1 1 107736
C14 H15 N5 O2 1 1 1 1 1 1 1
C14 H18 1 48651 1 15017 1 1 1
C14 H29 N11 O4 43276 1 21423 73130 1 1 1
C15 H27 N O9 1 1 9213 1 1 1 1
C16 H33 N8 10356 1 14678 12045 9588 1 1
C16 H7 N2 O14 S 474909 122538 1 145210 1 1 117881
C16 N O9 S5 7604 1 1 1 19959 1 12797
C17 H Cl O14 S5 1 1 1 1 1 1 1
C17 H36 O3 1 1 15045 65119 1 1 1
C17 N2 O10 S +6.175143 364137 112157 1 1 1 1 84097
C18 H32 N10 O 14444 44025 1 1 1 1 83210
C18 O19 S2 576253 205328 1 1 1 1 163632
C19 H10 N O7 S2 1 1 1 1 1 1 1
C19 H26 N21 O3 1 1 1 1 1 1 1
C19 H5 Cl3 N2 O10 S5 1 1 1 1 1 1 1
C20 H26 Cl3 N S3 1 1 1 1 1 1 1
C21 H12 O6 S2 1 1 1 1 1 1 1
C22 H4 N5 O3 1 1 1 1 1 1 1
C23 H49 Cl N4 S2 1 1 1 1 1 1 1
C24 H49 N O13 103771 50656 1 19949 1 1 48339
C24 H53 N8 O11 1 1 28796 101180 1 1 13927
C24 H8 N8 O20 S 128231 1 1 76782 1 1 32248
C25 H16 N4 O25 S +6.569286 63875 1 23919 113572 1 1 1
C25 H51 N3 O3 11412 1 8866 14845 13338 1 1
C26 H55 N O14 1 469793 43142 78836 1 1 397556
C27 H45 N O15 1 20510 98489 1 150594 1 1
C27 H53 N7 O10 23921 35353 1 1 1 1 95607
C28 H18 N5 O6 S 1 1 1 1 1 1 1
C28 H22 N2 O7 1 1 1 1 1 1 1
C3 H2 N4 O3 1 1 1 69277 122047 1 1
C3 H5 N4 O S2 1 1 1 1 1 1 1
C3 H6 Cl N2 O2 +3.5022857 1 14271 1 1 1 1 5131
C30 H65 N12 O4 1 1 1 1 1 1 1
C31 H59 N4 O12 251153 47481 1 1 1 1 105889
C31 H60 Cl3 N7 O22 1 1 1 1 1 1 1
C33 H20 N13 O2 56197 82376 1 1 1 1 61882
C33 H46 N4 O7 +6.6435714 1 1 1 1 1 9226 1
C33 H46 N7 O3 S 10156 1 1 1 1 1 1
C33 H60 N12 O4 1 12203 1 1 9774 8189 1
C34 H32 N2 O S4 1 9492 14730 22740 1 7443 1
C34 H67 N18 1 11346 9929 1 1 9877 9527
C36 H39 Cl N2 O7 34022 1 10706 16066 37422 1 68032
C36 H75 N O19 45117 1 1 104176 1 1 17374
C37 H71 N O7 1 1 1 1 1 1 1
C38 H75 Cl O7 S2 1 1 1 1 1 1 1
C4 H3 Cl3 N O4 S4 1 1 1 1 1 1 1
C41 H62 N11 O 1 8686 11865 9372 6817 1 1
C42 H69 N4 S 1 1 1 1 15560 17503 1
C43 H77 N19 1 1 10581 1 1 9152 1
C45 H59 N8 O S 61228 66719 56350 75558 1 76808 1
C48 H66 Cl N2 O2 S3 1 1 1 1 1 1 1
C5 H13 N O3 1 78771 12936 1 6783 1 1
C5 H3 Cl3 O2 S5 1 38261 1 52340 46933 1 1
C5 H5 Cl3 O3 S3 33605 21639 35454 43219 1 1 1
C5 H9 O S3 1 1 42187 1 32180 1 1
C51 H73 N11 O7 1 1 1 14792 1 1 1
C52 H71 N18 O3 1 29575 27869 1 1 1 1
C6 H Cl N O2 1 1 266666 1 163331 325542 1
C6 H13 N2 S2 1 1 22603 1 41838 12446 29289
C6 H2 N2 O3 S 1 1 1 1 1 1 1
C6 H5 Cl3 O3 S5 1 44136 50283 1 49338 46779 1
C6 H5 O3 S 16509 19519 44515 20961 1 25803 1
C7 H10 N2 O2 +3.1648571 1 1 1 77490 44730 1 38555
C7 H18 Cl2 N6 O2 1 19533 1 20636 1 6697 10472
C7 H6 Cl2 N4 O3 S5 1 1 1 1 1 1 1
C8 H18 N10 O4 1 147327 154397 88987 60809 1 1
C8 H4 Cl2 O S5 1 1 1 1 1 1 1
C9 H19 N O3 1 1 1 376363 130539 1 140546
Carbidopa 1 1 1 40230 51564 1 103164
Carbidopa +3.242 1 36489 1 1 1 1 1
CAY10594 1 1 1 1 1 1 1
Chloraminophenamide 1 1 1 1 1 1 1
D-(+)-Cellobiose 26462 1 1 35532 50789 1 1
Debrisoquine 1 53020 1 1 1 5753 1
Debromoaplysiatoxin -9.205714 1 1 1 1 1 1 1
Deoxythymidine triphosphate (dTTP) 1 1 1 1 1 1 1
Desmethylpirenzepine 12634 1 14745 1 17710 1 112527
Dihydroxycarteolol M2 +5.8594284 1 1 1 1 1 14588 9942
Diphenylcarbazide +9.222143 1 1 1 6178 8811 1 5251
DMPO +1.3947142 7726 1 62368 1 17052 1 1
dTDP-D-glucuronate 55719 1 73973 312736 1 1 39176
Dyphylline 1 28557 1 1 1 1 42019
Echitovenine 60917 1 1 1 49958 1 12672
EPA (d5) 1 1 1 9511 1 10977 9481
Erosone 1 1 1 1 1 1 1
Ethadione +3.3974285 1 102680 42549 1 1 21065 1
Gln Pro Ala 1 24062 9496 1 10700 1 1
Graphinone +9.247428 41958 1 30546 520682 1 1 150945
Halaminol A +12.585856 1 19247 1 1 22952 16793 18885
Hippuristanolide -6.9550004 1 1 1 1 1 1 1
His Lys Cys 1 1 1 1 1 1 1
Histidylproline diketopiperazine 1 1 1 20633 19312 10738 1
Homaline 443140 115590 1 305434 1 1 1
Icariside II 38327 14580 1 1 388270 1 79065
Imidazoleacetic acid +1.0292857 1 82664 1 1 1 1 1
Isocaespitol 1 1 1 1 1 1 1
Istamycin AO +5.4799995 189831 72770 1 1 1 1 48530
I-Urobilin +8.945572 29351 1 1 1 46870 1 87474
Kukoamine D +6.202714 32696 1 1 1 34538 1 1
L-Alanine, N-propyl- +1.1217144 1 1 136712 1 166020 1 105155
Leucyl-leucine 56372 1 122158 63256 36373 1 1
L-Homotyrosine +3.0435712 1 399086 1 1 1 1 1
Linatine 1 1 1 1 1 1 19802
L-isoleucyl-L-proline +3.835714 1 1 22665 41744 116295 1 41607
Lithocholate 3-O-glucuronide -7.807571 1 1 1 1 1 1 1
lithocholic acid sulfate -8.729143 1 1 1 1 1 1 1
L-O-Methylthreonine 19541 30745 1 1 1 1 1
L-Urobilinogen -9.237285 1 1 1 1 1 1 1
LY255283 +13.733571 15613 1 1 1 7663 13867 12456
LysoPE(0:0/16:0) 1 1 1 1 1 1 1
Magnoshinin 1 1 1 1 1 1 1
Mescaline 1 1 1 1 1 21994 86993
Mesobilirubinogen -9.084714 1 1 1 1 1 1 1
Met His Gln 1 1 1 1 1 1 1
Metamitron +3.4145715 58206 1 31534 1 18819 1 1
Methylmethionine sulfonium salt 1 10395 1 1 1 6968 8452
Minabeolide-2 420367 1 1 217953 1 1 1
MRE-269 +8.602142 1 1 79442 85409 96279 1 229460
Mycinamicin IV 1 1 1 1 1 1 1
Myristic Acid ethyl ester -13.506571 1 1 1 1 1 1 1
Myxalamid B +13.286858 6650 1 1 1 1 1 21280
N(alpha)-gamma-L-Glutamylhistamine +1.6255715 65757 1 36387 58666 1 1 1
N-Acetyl-DL-methionine 1 24185 19269 1 27287 1 1
N-Acetyl-D-quinovosamine 14664 36158 1 1 1 1 1
N-Acetylimidazole 1 21132 1 24392 22459 1 1
N-Acetyl-L-2-amino-6-oxopimelate 1 1 1 1 1 1 1
N-alpha-Acetyl-L-2,4-diaminobutyrate 12322 1 45627 18583 69906 1 45676
N-decanoyl-L-Homoserine lactone 1 31411 14024 1 1 1 1
N-D-Ribosylpurine +1.108 130538 52488 1 40562 1 1 23647
N-D-Ribosylpurine +1.151 139310 1 30684 101804 1 1 9002
Nefazodone +7.0240006 19008 1 10701 1 1 1 31811
Neoilludin A +6.4639997 1 1 1 9551 10693 1 1
N-Hydroxy-L-phenylalanine +5.4277143 1 1 1 28782 1 1 137044
N-Methylpelletierine +3.6337144 1 1 1 39548 99481 21806 1
N-Nitrosodi-n-butylamine 245237 2.09E+07 6454640 1 1 62174 1
Octylamine +4.911857 1 1 1546095 1 1 439038 1511818
Olomoucine 1 1 6584 1 1 1 41965
Ornithine 1 1 1 28403 1 29461 33197
Oxidized Latia luciferin 38982 32281 14915 1 1 1 32725
PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 49303 1 53962 1 1 1 46865
para-Benzoquinone dioxime -1.385 1 1 1 1 1 1 1
p-Coumaroylputrescine 1 71967 184669 53194 22859 1 27255
PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) 1 1 96990 358121 1 1 110825
PE(19:0/0:0) 375434 151254 1 1 1 1 163473
PE(9:0/9:0)[U] +5.7701426 1 516683 100328 1 1 1 508191
PE(O-16:0/15:0) 1 17861 1 1 1 18523 15636
pedilstatin 1 1 1 1 1 1 1
PG(22:2(13Z,16Z)/0:0) +11.643714 1 1 38025 37147 35830 1 31464
Phenylboronic acid 21224 1 1 23151 11024 1 1
Phorbol 12-tiglate 13-decanoate 41669 1 57386 231802 1 1 1
Phorbol 12-tiglate 13-decanoate +6.721286 117279 1 102520 416922 1 1 1
Phytuberin -10.589714 1 1 1 1 1 1 1
PI(22:1(11Z)/0:0) +6.196 1 386962 58695 1 1 1 1
PI(O-16:0/0:0) 1 1 1 1 1 1 1
Picolinic acid +1.2438571 114210 1 391349 82355 256679 1 129458
Piperidine +1.9938571 1 14454 1 1 143379 1 101347
Practolol +4.0452857 1 47288 27111 1 1 78045 1
Pregna-4,16-diene-3,11,20-trione 1 1 1 1 1 1 1
Prilocaine +5.0662856 17444 1 1 19899 1 18477 16762
Pro Glu +1.6348572 5255 16722 1 1 1 1 1
Pro His 1 17844 45567 1 79485 1 76642
Proscillaridin A -8.847143 1 1 1 1 1 1 1
Pymetrozine 1 14346 1 1 1 10284 1
Pyrithiobac 21694 10498 5965 1 5449 1 1
Salicin 1 1 1 1 1 1 1
Scopolin 1 1 1 1 1 1 1
Ser-Ser-OH 1 1 1 1 1 1 1
SM(d16:0/22:0) 1 1 13179 14213 1 11296 1
Solanine 291885 123569 1 239965 1 1 1
Steryl sulfate 1 1 1 1 1 1 1
Stoloniferone A 1 1 1 1 1 1 1
Symphytine +5.696143 139518 52758 1 43380 1 1 1
Tetradecyl sulfate +9.541 1 1 1 1 1 13757 1
Tetranor-PGF1alpha 182344 1 1 1 1 14168 1
TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] 1 1 1 1 1 1 1
TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721715 1 1 1 1 1 1 1
Thalicsessine -11.1851425 1 1 1 1 1 1 1
Thiobenzamide S,S-dioxide -1.7027142 1 1 1 1 1 1 1
Thiodiacetic acid -1.3465713 1 1 1 1 1 1 1
Thr Leu 38408 1 116797 38848 155664 1 1
Triacetin +3.9038575 1 11122 1 1 1 1 21269
URB602 +6.969571 147733 1 188681 176615 1 1 985671
Uric acid 1 1 1 1 1 1 1
Val Leu -4.104714 1 1 1 1 1 1 1
Westiellamide 69384 1 19795 1 70498 1 23657
(+)-Eudesmin -6.652333 1 1 1 1 1 1 1
(+)-Veraguensin -6.917 1 1 1 1 1 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.206 20497 20776 13295 1 1 1 18911
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0485 1 1 1 1 657587 18226 17814
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.7631664 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -9.061 1 1 1 1 1 1 1
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone 1 1 1 1 15382 16650 1
(3R)-3-isopropenyl-6-oxoheptanoic acid -5.1804996 1 1 1 1 1 1 1
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate 1 1 1 1 1 1 1
(5-Phenyl-1,2,4-triazol-3-yl)urea +1.5748333 1 19261 1 13195 1 1 1
(R)-AMAA 1 1 1 1 1 12075 1
?,?-Trehalose -1.0086666 1 1 1 1 1 1 1
1,1-Cyclopropanedicarboxylic acid 1 1 1 1 1 1 1
1,3-Butadiene 1 1 1 1 229257 1 181603
1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol) 1 1 27415 27880 27070 1 1
1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5 1 1 1 1 1 1 1
10,11-dihydroxy stearic acid +10.657666 17415 22192 1 17187 23573 1 14879
101.9898@0.81883335 1 44129 116417 1 1 42829 47900
1033.2607@0.8901666 1 1 1 1 1 1 1
1039.2518@0.89066666 1 1 1 1 1 1 1
1043.2467@0.8904999 1 1 1 1 1 1 1
1140.7239@10.610666 1 1 1 1 21481 1 8334
1159.1783@0.8898333 1 1 1 1 1 1 1
119.959@0.88299996 82951 1 33450 1 1 90875 56122
11-lauroleic acid +12.448833 1 1 1 1 1 1 14257
11-Methyl-9Z,12-tridecadienyl acetate +10.393166 1 15390 1 39311 1 1 1
1278.7987@10.5885 1 1 1 1 1 1 1
1288.8271@10.588833 1 1 1 1 1 1 1
12a-Hydroxyisomillettone 1 1 1 1 1 1 1
12R-HETrE 19099 1 1 17462 16279 1 1
139.9546@0.83833337 146885 1 1 1 114693 1 150681
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.560501 1 1 1 1 1 1 1
17-trifluoromethylphenyl trinor PGF2? isopropyl ester 1 1 1 1 1 9210 1
1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)- 1 11943 14934 16156 1 1 1
1-Hydroxyhexane-1,2,6-tricarboxylate 1 1 1 1 1 1 1
2(3H)-Furanone 1 1 49893 1 71131 1 67814
2,2-Dimethyl Succinic acid 1 1 1 1 1 1 1
2,3-dinor, 6-keto-PGF1? 1 1 1 1 13235 1 12156
2,4-Dichloro-3-oxoadipate 1 1 1 1 1 1 1
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone 1 15822 12787 1 1 1 1
2-Amino-2-methylbutanoate 1 1 1 1 1 1 1
2-amino-4'-hydroxy-Propiophenone +1.397 1 45539 1 1 1 1 1
2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate 357264 1 79205 337008 1 1 1
2-Amino-5-oxohexanoate +3.3771667 15618 1 53411 1 1 1 1
2-C-Methyl-D-erythritol 4-phosphate 1 1 1 1 1 1 1
2E,4E-Hexadienyl acetate 1 1 1 54121 1 1 1
2methyl-3-ketovaleric acid +1.1388334 1 36181 1 1 1 1 44935
2-methyl-tridecanedioic acid +8.999667 34975 27821 1 1 1 1 34904
2-O-Acetylpseudolycorine 1 27231 1 1 1 1 1
3-(Pyrazol-1-yl)-L-alanine 1 1 24377 19452 1 1 1
3,4-Dimethylbenzoic acid 1 1 1 1 1 1 1
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate 1 28627 1 20383 1 1 1
3,6-dioxo-decanoic acid +3.1081667 16190 1 1 1 1 1 26686
3,7-Dimethyl-2Z,6-octadienyl acetate 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.727333 1 1 1 1 140760 5574 30482
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.707999 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.858167 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.398167 1 1 1 1 1 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.788667 1 1 1 62934 16910 1 102102
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.3775 1 1 1 1 1 1 28206
353.8645@0.90666676 1 1 1 1 1 1 1
3-Chloro-2-hydroxymuconic semialdehyde 1 1 1 1 1 1 1
3-Dehydrocarnitine 253824 116037 436083 172124 1 1 71397
3-Dehydrocarnitine +3.9348333 1 1 38726 32364 1 1 1
3-Hydroxy-1-indanone 1 1 1 9184 11921 1 9534
3-methyl-adipic acid 1 26548 1 1 1 1 1
3'-Sialyllactosamine 1 1 1 1 1 1 1
4-(N-Maleimido)phenyltrimethylammonium 1 1 136358 242807 1 1 1
4,7-dioxo-octanoic acid +4.490667 1 1 1 1 1 1 10942
407.6883@0.8925 1 1 1 1 1 1 1
426.4984@6.685167 1 1 14265 73260 1 1 1
444.7833@6.176 1 1 32723 122115 1 1 1
465.6486@0.89266676 1 1 1 1 1 1 1
473.786@5.6890006 313715 126502 1 1 1 1 158901
495.7992@5.7685 571265 229687 1 1 1 1 242370
4-Amino-2-nitrotoluene 1 1 1 1 47414 48650 212058
4-Amino-2-nitrotoluene +2.9259999 1 1 1 1 69701 1 127382
4-Aminomethylindole +1.2696667 1 10486 9903 1 1 1 1
4-Carboxy-4-hydroxy-2-oxoadipate -1.6894999 1 1 1 1 1 1 1
4E,9Z-Tetradecadienal 1 1 36839 48417 1 1 77297
4-Guanidino-1-butanol 1 1 1 115546 89892 1 144149
4-Hydroxy-2-quinolone -3.6728334 1 1 1 1 1 1 1
4-keto palmitic acid +11.553833 19637 1 1 1 1 14002 24643
4-Methyl-3-oxoadipate -3.0295 1 1 1 1 1 1 1
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.9370003 1 1 1 1 1 1 1
4-Oxovalproic acid +4.5851665 11836 1 10080 1 1 9090 1
5,4'-Dihydroxy-7'-methoxy-8-methylflavan 1 1 1 1 1 1 1
5,5-Bis(4-hydroxyphenyl)hydantoin 10207 1 12681 1 9093 1 1
512.6484@6.481167 381674 1 1 360373 1 1 1
530.8105@5.915833 142000 47272 1 1 1 1 34002
539.8253@5.8205 295967 119532 1 1 1 1 104680
574.8365@6.0499997 104479 32067 1 1 1 1 24481
589.6864@0.8818333 1 1 1 1 1 1 1
5-aminosalicyluric acid +1.3906666 1 8475 1 1 1 14622 1
5-Cholestene-3?,7?,12?,25,26-pentol 1 1 1 1 16318 1 1
5-Cholestene-3?,7?,12?,25,26-pentol -10.750833 1 1 1 1 1 1 1
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 1 1 1 16170 26732 1 1
5-Hydroxydopamine +1.1663333 1 106400 1 1 1 1 1
5-Hydroxyectoine +0.93899995 1 1 1 317844 31528 1 29431
5-Hydroxymethylcimetidine 1 20458 1 1 1 1 1
5-Methylcytidine 1 1 27379 1 22710 1 14980
5-Phenyl-1,3-oxazinane-2,4-dione -3.5428333 1 1 1 1 1 1 1
614.708@6.761 1 1 74011 332311 1 1 31597
658.5194@0.89300007 1 1 1 1 1 1 1
664.7374@6.4300003 225886 46646 1 1 1 1 108853
666.5076@0.8931666 1 1 1 1 1 1 1
6-Acetamido-3-oxohexanoate +1.0001668 1 22723 1 7134 1 9888 20910
6-Benzylaminopurine +3.0613334 1 96461 1 1 1 1 1
6-Benzylaminopurine +3.8313332 1 1 1 1 1 1 1
6-Benzylaminopurine +5.2613335 1 19155 1 1 1 14545 1
73.9328@0.89616674 1 1 1 1 1 227550 302828
793.4325@0.8928334 1 1 1 1 1 1 1
7-Methylxanthine -5.6036663 1 1 1 1 1 1 1
7-Oxoheptanoic acid +0.955 64648 1 34186 1 37872 1 29907
7-Sulfocholic acid -7.2156663 1 1 1 1 1 1 1
8-(5-hexyl-furan-2-yl)-octanoic acid 1 1 6810 1 1 12391 7342
807.4171@0.89166665 1 1 1 1 1 1 1
827.3796@0.89300007 1 1 1 1 1 1 1
831.3776@0.8931667 1 1 1 1 1 1 1
837.402@0.89066666 1 1 1 1 1 1 1
841.3711@0.89183336 1 1 1 1 1 1 1
867.377@0.89166665 1 1 1 1 1 1 1
878.6692@13.7213335 1 1 1 1 1 1 1
878.67@14.091667 1 1 1 1 1 1 1
897.351@0.89066666 1 1 1 1 1 1 1
9,12-dioxo-dodecanoic acid +5.2725005 1 53687 1 1 1 19345 1
9,12-dioxo-dodecanoic acid +6.4750004 1 1 1 22985 1 12892 1
909.353@0.8899999 1 1 1 1 1 1 1
96.0271@1.395 1 14342 1 1 9738 1 19012
975.316@0.8925 1 1 1 1 1 1 1
Ac-Tyr-OEt +3.4921668 42634 1 1 1 1 128425 1
AG-370 1 18152 1 1 1 1 1
Ala Phe Gln 1 19306 28861 1 1 1 14522
all-trans-hexaprenyl diphosphate +5.2238336 83724 31264 1 1 1 1 23868
alpha-Methylstyrene 1 1 1 1 1 1 13500
Aminoglutethimide 1 59596 1 1 1 36056 1
Antimony tartrate 103146 39192 1 1 1 1 19862
Arg Gln Arg 2076195 1 1 1 128129 141184 1
Aspidinol -6.5646667 1 1 1 1 1 1 1
Atraton 1 1 1 1 1 1 1
Auriculine 62209 22273 1 1 1 1 17644
C10 H15 Cl3 O10 S5 48594 1 48704 38544 1 32531 1
C10 H16 O S2 1 1 1 1 1 1 1
C10 H19 Cl N5 O4 1 8301 7203 10527 5942 1 1
C10 H2 N3 O5 S2 -1.3484999 1 1 1 1 1 1 1
C10 H20 Cl N3 O2 1 13316 1 49587 59989 1 52224
C10 H22 O3 1 10117 1 1 9236 6541 1
C10 H9 N5 +3.5156667 1 54734 1 1 1 1 1
C11 H14 N7 O4 114921 1 16148 25182 22769 1 32859
C11 H30 N5 O3 1 71494 1 53622 31388 44601 32367
C11 H9 N2 1 1 1 1 1 1 1
C12 H2 N S5 81253 1 77097 1 1 73632 1
C12 H2 N2 O12 S2 1 1 46118 55743 45871 1 38298
C12 H2 O8 S 1 1 1 1 1 1 1
C12 H9 N5 O 1 143404 13907 1 11901 19610 1
C13 H13 N O5 S 1 1 1 1 1 1 1
C13 H14 N4 O4 1 13005 6010 74041 1 1 1
C13 H17 Cl3 N2 O16 1 1 1 1 1 1 1
C13 H2 Cl2 O8 S4 1 1 1 1 1 1 1
C13 H2 O4 S5 1 1 1 1 1 1 1
C13 H27 N8 O3 1 1 147751 166794 122753 1 1
C13 H4 S3 1 1 1 1 1 1 1
C14 H20 N7 1 1 17773 13822 1 1 21947
C14 H23 N3 O4 1 1 26076 1 1 72680 1
C15 H2 Cl2 N2 O7 S5 1 1 1 1 1 1 1
C15 H28 N2 O6 1 1 1 1 52421 1 9632
C15 H28 O12 1 6899 1 9230 75933 16750 1
C15 H28 O12 +1.4028333 30119 44897 23680 1 1 1 19166
C15 H36 N7 O4 S3 9148 1 9375 1 1 10559 1
C15 H4 Cl2 N O12 S5 1 1 1 1 1 1 1
C15 H4 N2 O5 S4 1 1 1 1 1 1 1
C16 H14 O21 208920 1 1 379265 1 1 1
C16 H32 O7 S2 1 1 1 1 131961 1 1
C16 H8 N2 O S5 1 1 1 1 1 1 1
C17 H11 N6 O17 1 1 82937 333423 1 1 1
C17 H16 N9 O6 1 1 1 1 1 1 1
C17 H36 O3 +13.010166 9904 1 6678 7670 1 1 1
C18 H35 N O7 S2 1 1 1 20840 1 1 1
C18 H6 N8 O3 S3 1 1 1 1 1 1 1
C19 H40 O4 6292 1 1 9038 10232 11641 1
C20 H Cl3 N O18 S3 1 18385 1 24192 1 20132 1
C20 H19 Cl3 N O2 S 1 6054 1 1 1 1 1
C20 H2 N2 O18 S 1 1 1 1 1 1 1
C20 H3 N3 O10 S +6.385 107329 1 1 52689 1 1 1
C20 H37 N O3 S4 1 1 1 1 1 1 1
C22 Cl2 N O15 S5 1 26462 1 31549 1 1 1
C22 H33 N4 O23 S 109119 1 1 36340 1 1 33819
C23 H12 N11 O13 204702 48547 1 1 1 1 96810
C23 H38 N4 O8 1373359 649436 1 1 1 1 498546
C25 H27 N10 O 21696 1 1 1 14585 1 22093
C25 H46 Cl2 N3 O13 S3 1 1 13254 1 7730 11983 1
C25 H50 N8 O4 1 10685 1 21984 1 1 23710
C26 H53 N8 O10 15247 1 1 1 16522 1 1
C26 H54 Cl3 N24 O3 1 1 1 1 1 1 1
C27 Cl2 O12 S5 28228 1 27296 1 24312 1 1
C27 H23 Cl N14 O5 S5 1 1 1 1 1 1 1
C28 H57 N8 O11 21039 1 7769 1 1 1 1
C3 H3 Cl3 N O S2 1 1 1 1 1 1 15151
C30 H39 N15 O3 1 1 1 1 1 1 1
C31 H24 Cl N O30 S 1 1 1 1 1 1 1
C31 H44 N5 O5 S2 36989 1 1 1 49060 1 81723
C31 H61 N5 O12 356917 1 1 1 1 1 1
C32 H44 N4 O4 +8.955001 47257 1 1 1 34075 1 6388
C32 H48 N2 O7 S2 1 1 11758 18252 8945 1 51657
C32 H52 O3 S2 1 1 1 1 1 1 1
C32 H65 N O17 944704 1 1 334289 1 1 1
C34 H46 O13 S 1 1 1 1 1 1 1
C35 H47 N8 O3 7289 1 1 6922 1 1 1
C35 H65 N12 O3 1 1 7855 1 1 1 1
C35 H73 N3 O4 1 1 1 1 1 1 1
C39 H72 Cl N2 O3 1 1 1 1 1 1 1
C4 H3 N2 O2 S 1 57924 1 1 12868 66027 1
C4 H3 N2 O2 S4 1 1 1 1 1 1 52587
C4 H5 Cl2 N4 O2 S 1 1 1 1 1 1 1
C4 H5 Cl2 N4 O2 S -1.0296665 1 1 1 1 1 1 1
C4 H5 N4 O2 S2 1 1 1 1 1 1 1
C4 H7 N O2 1 138694 226578 1 1 1 1
C43 H57 N11 O3 1 16152 14107 1 1 15218 1
C44 H77 Cl2 N5 1 1 1 1 1 1 1
C46 H66 Cl3 N5 O2 S5 1 1 1 1 1 1 1
C46 H73 Cl3 N2 S 1 1 1 1 52970 60303 1
C47 H82 N4 O9 1 1 1 1 1 1 1
C48 H78 O7 +10.6095 1 1 1 1 90485 1 20824
C5 Cl O3 5820 6999 1 1 1 5743 6519
C5 H N O10 1 1 1 1 7596 5506 16476
C5 H5 Cl2 N4 O2 1 1 1 42263 1 1 1
C5 H5 N5 O2 S 1 1 1 1 70019 1 1
C51 H77 N3 O8 S 1 1 1 1 1 1 1
C53 H67 N O3 1 25373 28406 1 1 24184 1
C53 H98 O3 S3 1 1 1 1 1 1 1
C55 H84 N O S 1 1 1 1 1 1 1
C6 H7 N O5 S 1 1 1 1 1 1 1
C7 H Cl N O6 S 1 79556 1 1 1 1 74082
C7 H7 O3 S 1 36456 78130 42593 1 53719 1
C8 H Cl N2 O6 S5 1 1 1 1 1 1 1
C8 H17 N O3 1 1 1 1 8542 1 1
C8 H2 Cl2 N3 O10 S 1 1 48489 52395 1 1 1
C9 H14 N4 O2 73305 51401 90060 1 30402 1 1
C9 H8 N7 O2 1 1 1 1 1 1 1
CAY10598 +6.008167 1 1 116771 394890 1 1 138555
CG 4305 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -7.4361663 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -8.198167 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -8.3376665 1 1 1 1 1 1 1
Chlorate 1 1 1 1 25958 1 43144
cholesterol sulfate 1 1 1 1 1 1 1
ciclopirox 24988 1 1 1 1 72089 1
cis-2-Carboxycyclohexyl-acetic acid 48631 1 1 1 11039 22784 1
cis-Zeatin +1.6605 1 42124 1 1 144427 1 32688
Crassin Acetate +5.5943336 1 65999 1 37130 1 1 40555
Cys Lys His -6.1503334 1 1 1 1 1 1 1
Cys Phe Ile 1 1 11027 24513 9321 1 7917
Decenedioic acid +4.6705003 49980 1 29318 1 60032 31374 1
Derricin 1 1 15469 1 21460 1 78043
Desmethyl fluvoxamine +5.174333 1 1 1 1 1 1 6774
D-Fructofuranose 1,2':2,3'-dianhydride +1.2064999 176566 1 1 174457 43432 1 1
D-Fructofuranose 1,2':2,3'-dianhydride +1.2639999 110089 1 1 1 21196 12208 15455
D-Fructofuranose 1,2':2,3'-dianhydride +1.3396667 198351 1 1 513182 1 1 58080
D-Fructuronic acid 1 1 1 1 1 1 1
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 112397 1 1 1 1 1 165964
Dihydroxycarteolol M2 +5.4789996 1 1 1 1 1 17258 1
Dimethyl selenide 1 1 1 1 1 1 1
Dimethylaminoethyl reserpilinate 32084 1 1 1 1 1 14960
Dimethylaminoethyl reserpilinate +6.585833 1 1 1 1 1 18422 1
Dinoflagellate luciferin +8.779167 1 1 8400 10511 46149 1 97685
Divinylchlorophyll a +12.409667 14687 1 1 18145 1 1 1
Docosahexaenoyl Serotonin +6.236 1 52650 1 30484 1 1 24920
dolichyl D-xylosyl phosphates +12.339667 1 1 36905 1 1 38545 1
D-Phenyllactic acid +5.6229997 1 1 23004 1 13509 1 5352
D-Phe-Pro-Arg-CH2Cl 45945 1 21334 1 18678 1 81935
Dyphylline +1.18 47641 142084 1 1 1 38274 1
Echlomezole 1 1 1 1 1 1 1
ent-Corey PG-Lactone Diol +5.355833 1 19061 1 1 1 45559 8266
Ethyl-p-coumarate 39560 1 1 1 1 16864 1
Euphorbia factor Ti2 1 1 1 1 1 1 1
Famciclovir 1 1 1 1 1 1 1
Fuberidazole 1 1 31090 1 1 1 1
Gabaculine +1.1775 1 108515 1 20623 1 1 39784
Gentamicin C1a 1 25533 1 1 1 1 22545
Gentamicin X2 -10.571 1 1 1 1 1 1 1
Glu Tyr Pro 1 1 1 1 1 1 1
Gly Asp Gly 1 1 1 1 1 1 1
Gly His Phe 1 1 7864 1 1 1 5646
Glycyl-L-leucine +1.3846666 1 11710 1 1 14271 1 1
Glycyl-L-leucine +3.6463335 1 1 52085 1 66677 1 21972
Glycyl-L-leucine +3.7738333 12960 1 69384 20684 60135 1 1
Helilupolone +6.3385005 108284 1 1 21151 1 1 1
Hexanoylglycine +1.2613333 21619 41250 1 1 1 1 1
Homatropine 234767 1 86084 55525 291325 1 1
hydroxy-isocaproic acid 1 1 1 1 1 1 1
Icariside II +5.166 1 20752 1 1 93456 1 23878
Ile Lys Met -9.708 1 1 1 1 1 1 1
Ile Phe -5.4075 1 1 1 1 1 1 1
Imidazoleacetic acid 1 1 1 1 75847 1 1
Indole-3-carboxaldehyde -6.2240005 1 1 1 1 1 1 1
Isoferulic acid -3.6185 1 1 1 1 1 1 1
Isoguvacine 1 66048 1 18109 1 1 1
Istamycin C1 2157096 1 1 1 138503 151867 1
I-Urobilin +11.776668 1 1 16445 13397 9156 1 65080
I-Urobilin +11.907666 1 1 21773 16337 25140 1 101366
l-2-hydroxy-decanoic acid +4.8015003 1 1 20389 1 13498 13009 8895
L-Alanine, N-propyl- +1.3926667 1 1 1 1 1 37908 1
L-Alanine, N-propyl- -2.2551665 1 1 1 1 1 1 1
Lentiginosine +1.4033333 1 1 15087 1 26602 1 64028
Lentiginosine +4.9998336 1 1 1 1 1 40088 1
Leu Ala +1.3920001 1 24091 131575 69773 50725 1 23813
Leu Ala +3.617667 39789 1 163685 46126 1 1 1
Leucyl-leucine +4.770833 40957 1 110760 32366 1 1 14059
L-isoleucyl-L-proline +1.6225 11916 1 1 23256 3430348 1 1
lithocholic acid sulfate -9.106 1 1 1 1 1 1 1
Lophophorine 96622 1 15136 1 1 1 21804
L-Urobilin +9.124333 1 1 58449 1 1 15845 1
L-Urobilinogen +8.0564995 1 1 1 1 1 10511 1
Lys Lys Trp -9.660001 1 1 1 1 1 1 1
Malyngamide H 1 1 1 1 1 1 59569
Meptazinol 1 1 16527 1 1 14536 13077
Mesobilirubinogen +11.8145 30335 1 1 1 58960 1 40492
Metamitron 1 1 21766 1 45419 1 1
Methyldopate 1 1 1 1 1 1 1
Mexacarbate 1 1 95199 1 31905 1 1
Midodrine 1 1 1 1 22567 20359 25323
Midodrine +3.8175714 1 1 86135 51368 1 1 87858
Mitomycin 1 1 1 1 276862 1 31352
MRE-269 -8.546166 1 1 1 1 1 1 1
Musk ambrette 1 1 1 11483 1 1 14845
Musk ambrette +3.4893334 1 1 1 36712 1 1 13238
Myxalamid S 1 1 1 1 19912 1 1
N6-Carbamoyl-DL-Lysine +1.024 1 1 73910 1 1 1 1
N8-Acetylspermidine 49863 1 1 1 1 1 1
Nabam -0.6946667 1 1 1 1 1 1 1
N-Acetylneuraminic Acid 1 10675 19156 1 1 21009 56861
N-Benzoyl-D-arginine 17232 1 37757 1 33603 1 1
N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 9597 1 1 1 1 30574 1
N-Cyclohexylformamide +1.6875 1 1 225660 1711122 262612 1 2583968
N-Desmethyltolmetin 1 44298 1 1 1 1 1
N-D-Glucosylarylamine 1 15605 12937 1 1 1 1
N-D-Ribosylpurine 1 76114 1 88050 23434 1 1
N-D-Ribosylpurine -3.0763333 1 1 1 1 1 1 1
Neoilludin A -6.088667 1 1 1 1 1 1 1
NH-DVal(NMe)-Val-OMe +4.8625 19947 1 29544 33379 15920 1 1
N-Hydroxy-L-phenylalanine +5.861 1 9766 1 1 1 1 1
N-isovalerylglycine 1 1 64041 1 15181 1 16001
Normeperidinic acid glucuronide 1 33194 14779 1 1 1 1
Octylamine 1595762 1629486 1 1 1481078 1 1
O-Desmethylquinidine glucuronide 1 9366 1 1 7878 1 7985
Olanzapine 1 29450 264693 1 45041 1 1
Olanzapine +1.6516666 1 49517 1 1 161496 1 1
omega-Carboxy-N-acetyl-LTE4 -7.8594995 1 1 1 1 1 1 1
Orthoform +1.0103333 19696 54237 27612 1 1 1 1
PA(13:0/18:3(6Z,9Z,12Z)) 158599 30762 1 1 1 1 74307
PA(17:0/22:0) +13.736 1 1 333140 261021 239763 1 332022
Palmityl Trifluoromethyl Ketone +11.243333 7021 1 1 1 1 1 6542
Pargyline 1 32309 1 60482 1 1 1
PDM 11 1 1 1 1 1 1 1
PE(16:1(9Z)/0:0) 55188 145278 1 1 1 1 34907
PE(18:3(9Z,12Z,15Z)/15:0) 1 1 1 1 1 1 1
PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) 1 1 8524 1 39058 1 1
PE(9:0/9:0)[U] 200396 92016 1 1 1 1 114101
Pederin +6.074167 63189 1 19525 1 69935 1 1
PG(10:0/10:0) 9639 10650 7929 6538 1 1 1
PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 139436 1 1 30576 1 1 45941
PG(18:1(9Z)/0:0) 298197 1 1 390671 1 1 1
Phe Cys 1 1 1 1 1 1 1
Phenylacetylglycine dimethylamide +1.0666667 1 69090 49584 31832 28840 1 1
Phyllalbine 24903 1 12705 1 1 13348 56728
Physoperuvine +3.2265003 1 1 514442 136600 96360 1 618726
Pikromycin 43107 1 1 1 53299 1 1
Pinacidil 55240 53646 1 1 1 1 1
Piperidine +2.2641666 1 1 80758 1 1 68748 99461
Platydesmine 1 79711 85277 1 1 1 40535
Pregna-4,16-diene-3,11,20-trione -10.969001 1 1 1 1 1 1 1
Pro Val Asn +1.3911667 1 13414 28105 1 10380 1 6118
Propiverine 1 1 9082 1 1 12298 1
Propoxur +3.4861667 1 29015 1 1 1 1 1
Propoxur -10.446667 1 1 1 1 1 1 1
PS(14:0/15:0) 1 1 1 1 1 1 1
PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 17014 1 1 1 17240 1 1
Pteridine 1 1 22525 1 1 105443 1
Pyrimidodiazepine +1.0908333 1 112485 196372 1 1 1 1
Quinoline alkaloid 1 1 1 1 1 1 1
Red chlorophyll catabolite 28797 1 1 1 1 22907 1
Remikiren +5.6701665 89082 44206 1 27764 1 1 1
Rhizocticin A 1 13071 15248 1 1 1 1
Risperidone -7.467834 1 1 1 1 1 1 1
Rosaniline 1 1 11981 1 29039 1 47066
Secnidazole +1.277 1 1 622790 1 1 149784 78191
Secobarbital 1 39457 1 1 1 1 1
SM(d18:2/21:0) 9445 1 1 1 1 1 1
Spermidine 42794 1 164780 1 1 1 1
Sphingofungin A +6.2893333 899736 281767 1 1 1 1 228104
Styrene 30097 1 1 432746 131001 1 1
Syzygiol 1 1 1 1 1 1 1
Tacrolimus +6.4828334 52772 1 1 61537 1 1 18769
Terbacil -1.6133333 1 1 1 1 1 1 1
Terpenoid EA-I -8.863833 1 1 1 1 1 1 1
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721333 1 1 1 1 1 1 1
THA +10.604668 1 1 35964 132054 1 83111 1
Thiamine 1 1 1 1 1 1 1
Triacetin 10664 9816 1 1 1 1 1
Tributyrin -5.5916667 1 1 1 1 1 1 1
Trichostatin A +8.271832 1 1 153354 1 26902 1 45651
Trietazine 24455 1 25284 29103 80450 1 53210
Tris(2-methyl-1-aziridinyl)phosphine oxide 8566 24773 1 1 1 7234 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +1.6273333 1 1 1 1 1 1 1
Trp His 1 1 1 11712 44797 1 60626
Tuliposide B +1.1278332 38575 17542 10921 16436 1 1 1
Tyr Val 1 26444 22881 1 1 1 1
Val Trp 20762 1 43634 1 35871 1 1
Velloquercetin -1.224 1 1 1 1 1 1 1
Velloquercetin 3,3'-dimethyl ether 20800 10328 1 1 1 15848 6939
Xestoaminol C 1 49518 46115 1 37603 28192 1
Zaprinast +1.6283334 1 11663 1 1 1 1 15152
Zearalenone 1 1 1 1 1 1 1
Zolazepam 14952 28917 1 1 1 1 1
(-)-Spruceanol 1 1 1 1 1 1 1
(+)-Eudesmin -6.4056 1 1 1 1 1 1 1
(+)-trans-allethrin 1 1 1 1 1 1 1
(+)-Vestitol +1.3950001 1 20532 1 1 1 9645 1
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -13.4278 1 1 1 1 1 1 1
(±)-Goniothalesdiol 1 1 1 1 1 1 25906
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.3656 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.1828003 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.1988 1 1 1 1 1 1 1
(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid +6.4826 1 1 1 50685 1 1 1
(2R)-2-Hydroxy-2-methylbutanenitrile 1 1 14414 1 17127 1 12728
(E)-2-(Methoxycarbonylmethyl)butenedioate 1 1 1 1 1 1 1
(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.3888001 1 1 1 1 1 1 1
(S)-2-Ethyl-3-hydroxypropionic acid 1 1 45914 1 18234 1 14094
(S)-3'-Hydroxycoclaurine 22824 8270 26629 1 42148 1 1
(S)-beta-Methylindolepyruvate 1 1 1 1 1 1 1
(S)-Lisofylline 1 1 45708 1 1 1 1
?-Erythroidine 1 1 1 1 1 1 1
?-Hexalactone 1 27816 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid 1 1 23609 1 1 1 1
1,2?-Epoxydeacetoxydihydrogedunin 30133 14196 1 1 1 18794 1
1,2-Dihydroxytacrine 1 1 1 1 1 1 1
1,2-Epoxy-3,4-butanediol 4-methanesulfonate 1 1 1 1 1 1 1
1,2-O-Diacetylzephyranthine 1 1 1 1 1 1 1
1,2-O-Diacetylzephyranthine +5.0668 1 1 1 1 1 1 1
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid 1 1 1 1 1 1 1
10,11-Dihydro-10,11-dihydroxyprotriptyline 1 1 1 1 1 123139 1
1037.2605@0.89159995 1 1 1 1 1 1 1
1039.622@12.3698 1 1 25632 1 1 1 1
1063.2152@0.88920003 1 1 1 1 1 1 1
1069.239@0.88979995 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.4040003 1 1 1 1 1 1 1
10-Hydroxymorroniside +1.4087999 1 1 1 22513 172063 1 1
1105.2015@0.892 1 1 1 1 1 1 1
1145.201@0.88860005 1 1 1 1 1 1 1
12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid 1 7224 1 1 7638 6621 1
13,14-epoxy Fluprostenol Isopropyl Ester 1 20550 21421 1 1 1 1
13-Deoxytedanolide +9.2671995 1 1 1 1 1 1 1644094
15-HETE-G 26910 22395 1 1 1 26984 27577
15-hydroxy stearic acid -12.165601 1 1 1 1 1 1 1
15-Oxo-5?-cholan-24-oic Acid 140043 1 1 75991 1 1 63209
15-Oxo-5?-cholan-24-oic Acid +9.6882 1 1 1 1 25959 1 1
1635.1136@10.5868 1 1 1 1 1 1 1
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one 15961 1 49884 1 1 1 1
17-Epiestriol +4.0514 1 1 1 1 1 1 1
17-Epiestriol +4.5494 1 1 1 1 1 1 1
19-hydroxy-Resolvin E1 -6.4787993 1 1 1 1 1 1 1
1-Aminocyclohexanecarboxylic acid +1.8387998 1 1 1 1 1 1 1
2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide 1 1 1 1 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline 1 1 26506 1 44385 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +3.3056 1 1 1 1 19206 1 1
20-hydroxy-PGE2 -6.2907996 1 1 1 1 1 1 1
220.0356@0.96260005 1 1 1 1 1 1 1
2-Amino-1,2-bis(p-chlorophenyl)ethanol 1 1 1 1 1 1 1
2-Amino-3-carboxymuconate semialdehyde 1 1 1 1 131534 1 1
2-Amino-5-oxohexanoate 1 51540 1 1 37965 1 1
2-amino-8-oxo-9,10-epoxy-decanoic acid +3.7764 32113 1 1 1 1 1 1
2-Deoxysepiapterin 1 1 48809 1 1 1 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- 1 1 1 1 1 1 1
2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- 1 1 1 1 1 1 1
2'-Hydroxy-2,4',6'-trimethoxychalcone +10.6666 1 6861 1 1 13212 1 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.0612 1 1 1 1 1 1 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.164 1 1 1 1 1 1 1
2-Hydroxy-5-methylquinone 1 1 1 1 1 1 1
2-Hydroxymethylserine 1 1 1 1 1 1 14549
2-Hydroxypyridine 1 52554 1 1 1 1 22057
2methyl-3-ketovaleric acid +1.3822 1 1 28271 1 1 1 1
2-Methylbutyroylcarnitine 1 1 1 1 14969 7007 1
2-oxo-octadecanoic acid -11.7202 1 1 1 1 1 1 1
2-oxo-octadecanoic acid -12.188801 1 1 1 1 1 1 1
2R-aminoheptanoic acid +1.6209999 1 1 1 1 1 1 1
3,16-Dideoxymexicanolide-3?-Diol 1 1 1 1 1 1 1
3,6-dioxo-decanoic acid 1 1 17100 1 1 1 1
3,6-dioxo-decanoic acid +3.1858 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid 1 1 1 1 1 1 45258
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.8082 1 1 1 1 16710 1 44688
329.7627@0.8938001 1 1 1 1 1 1 1
334.7754@0.8934 1 15690 1 1 1 14100 13983
383.7564@0.8964 40277 36241 1 41779 1 1 1
398.7312@5.4156 40288 1 25600 1 1 1 33864
399.7453@0.8882 1 1 1 1 1 1 1
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 1 1 1 1 1 1 1
3-Aminoquinoline +12.6012 1 1 1 10528 10624 1 1
3-Buten-1-amine +1.2847999 1 1 76366 1 1 1 1
3-cis-Hydroxyglipizide -3.3811996 1 1 1 1 1 1 1
3-cis-Hydroxyglipizide -3.454 1 1 1 1 1 1 1
3-Deazaneplanocin A 1 23689 1 69678 1 1 1
3-Epihydroxymugineic acid +3.8194 1 1 36258 17533 122116 1 40656
3-hydroxy-3-methyl-2-oxo-pentanoic acid -3.9445999 1 1 1 1 1 1 1
3-Hydroxyanthranilic acid +3.4177997 1 61307 1 1 1 64392 36134
3-Hydroxyisovalerylcarnitine 1 97896 1 1 1 39933 1
3-Hydroxypropenoate 1 1 1 1 1 1 1
3-Indolebutyric acid 1 1 1 1 1 1 1
3-oxo-4-methyl-pentanoic acid 13537 1 1 1 1 1 1
3-oxo-dodecanoyl-CoA 1 1 1 1 1 1 1
3-oxo-nonanoic acid +3.0314002 1 1 1 1 1 1 1
3-oxo-nonanoic acid +3.1539998 1 1 1 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.0035999 1 1 1 16101 20133 1 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide 1 1 241128 1 147420 1 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.4224 124787 1 894739 1 1 1 92551
415.4913@6.6520004 1 1 20330 84476 1 1 1
420.7446@5.5034003 20360 23951 1 1 1 1 47691
429.2578@5.4906 20606 1 53137 1 1 1 101233
449.6738@0.893 1 1 1 1 1 1 1
466.7963@6.2556 1 25152 1 97818 1 1 1
481.8017@6.0031996 1 1 1 1 41114 1 1
486.7839@5.7648 140998 41322 1 1 1 1 52243
495.7984@5.6636 107692 40369 1 1 1 1 46892
4-Dimethylamino-L-phenylalanine 1 1 48929 1 1 1 1
4-Heptyloxyphenol 1 1 1 1 12060 22964 1
4-Oxovalproic acid +1.7506001 1 1 1 1 1 1 1
4-PIOL +1.0442001 1 1 1 1 1 1 83020
4-PIOL +3.5001998 1 1 1 1 51679 1 68935
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene 1 1 1 1 1 1 1
508.797@5.8427997 100795 31132 1 1 1 1 46527
508.8065@6.2584 1 1 1 115071 1 1 1
517.812@5.7426004 177561 76046 1 1 1 1 74442
518.1651@10.590001 1 1 1 1 1 1 1
519.6126@0.8922 1 1 1 1 1 1 1
541.7563@0.879 1 1 1 1 1 1 1
545.6066@0.9004 1 1 1 1 1 1 1
556.6747@6.607 146707 1 1 373880 1 1 1
587.6876@0.8820001 1 1 1 1 1 1 1
596.8495@6.1097994 81905 13570 1 1 1 1 1
597.7179@0.8802 1 1 1 1 1 1 1
5a-Dihydrotestosterone sulfate -5.2769995 1 1 1 1 1 1 1
5-Amino-1-ribofuranosylimidazole-4-carboxyamide 1 1 1 1 16424 20129 17615
5beta-Chola-3,8(14),11-trien-24-oic Acid +9.0792 1 1 1 1 117280 1 18530
5-Hydroxy-3,4-dihydrocarbostyryl 25623 1 16925 1 36420 1 142227
5-Methyldeoxycytidine 1 18694 12594 1 1 36356 17406
5'-O-beta-D-Glucosylpyridoxine 1 12937 20338 1 1 1 34353
5-Oxoavermectin ''1b'' aglycone -9.2412 1 1 1 1 1 1 1
5-trans U-44069 1 1 1 1 1 9680 1
6'?-Hydroxylovastatin 112800 1 1 48934 1 1 1
661.5337@0.8905999 1 1 1 1 1 1 1
679.7475@6.4622 206473 1 1 1 1 1 93418
689.4992@0.8917999 1 1 1 1 1 1 1
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.623 1 1 1 1 1 1 1
6-Hydroxymelatonin 1 1 1 9436 1 1 32177
723.774@6.5587997 170433 1 1 1 1 1 63249
767.8009@6.6477995 74920 1 1 40977 1 1 1
773.6138@0.8976 25064 1 28596 1 27242 1 1
782.4758@6.6766 49718 1 1 36269 1 1 1
7-nonynoic acid 30590 33775 40603 1 1 1 1
7-Sulfocholic acid -7.4566 1 1 1 1 1 1 1
7-Sulfocholic acid -7.5332003 1 1 1 1 1 1 1
811.4037@0.89180005 1 1 1 1 1 1 1
839.3942@0.89119995 1 1 1 1 1 1 1
864.3716@0.8914 1 1 1 1 1 1 1
8E-Heptadecenedioic acid 1 1 5832 9357 1 1 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.8766 35599 31132 1 1 1 1 23677
9,12-dioxo-dodecanoic acid -5.4215994 1 1 1 1 1 1 1
976.816@0.89040005 1 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +14.107201 19266 25699 1 1 17400 1 1
9-hydroxy-hexadecan-1,16-dioic acid 1 1 1 1 1 1 1
9-Hydroxyrisperidone 1 1 1 1 1 1 1
9S,12S,13S-trihydroxy-10E-octadecenoic acid 1 1 1 1 1 1 1
Acamprosate 1 1 1 1 1 1 1
Acetyllycopsamine 1 7749 20842 1 1 8091 1
Actinidine 1 1 122860 1 87131 1 1
Ala Ala Arg 11683 1 15449 1 1 1 1
alpha-Sanshool +1.6300001 1 1 77487 1 35345 1 17430
Amabiline 1 24632 1 1 1 1 22303
Ammodendrine +3.4542 1 1 45029 1 1 1 1
Anthopleurine 1 1 1 1 1 1 1
Anthranilic acid +1.1104 76057 1 1 1 1 1 1
Arbutin -3.9636002 1 1 1 1 1 1 1
Arg Thr 16409 13606 1 1 1 1 1
Argyrolobine +3.9098 1 1 24686 1 1 1 1
Artonin K 1 1 1 1 1 1 152761
Asn Arg His 1 1 9075 1 1 1 1
Asn Arg His +3.8260002 1 1 1 1 16767 1 1
Asn Glu Val 1 38608 9343 1 1 1 1
Baptifoline +1.391 21284 42944 17564 1 36644 1 1
Bestatin +6.0587997 15995 1 1 1 1 1 1
Bestatin +6.1194 1 1 1 1 1 1 1
butalbital +4.6794 1 29227 1 1 1 1 1
C10 H Cl O10 S5 1 1 1 35891 1 1 1
C10 H10 Cl N O 27665 1 1 1 24997 1 1
C10 H10 N6 1 1 1 1 1 1 1
C10 H11 N5 1 1 1 1 1 1 15301
C10 H15 N8 1 1 1 1 1 1 1
C10 H8 N7 O2 -1.6147999 1 1 1 1 1 1 1
C10 H9 N5 +1.6290001 1 1 14281 1 1 1 42215
C11 H N3 S2 1 1 1 1 85339 1 1
C11 H19 N5 O2 1 1 54764 1 85624 1 28012
C12 H22 N2 20325 1 17851 1 1 1 1
C12 H4 O10 S4 1 1 1 1 1 1 1
C12:4n-2,4,8,10 1 20101 1 1 1 1 1
C13 H12 N4 O4 19407 24015 1 22521 1 1 1
C13 H13 N O3 +6.1924 1 45398 1 21197 1 1 1
C13 H14 N4 O5 +3.3209999 1 1 1 1 1 1 1
C13 H17 N5 O4 1 55015 1 1 1 1 13402
C13 H18 N4 O4 1 1 1 1 1 1 1
C13 H22 N2 O4 1 1 1 1 1 1 1
C13 H25 N O2 +13.286601 1 1 1 1 1 1 34389
C13 H25 N5 O2 S +5.3582 196078 74298 1 1 1 1 1
C13 H28 N O7 117751 49724 1 1 1 1 1
C13 H36 N11 O4 S 1 261047 1 477492 1 1 1
C13 H6 N3 O5 S2 1 1 1 1 1 1 1
C14 H Cl N O11 S5 1 1 1 1 1 1 1
C14 H13 N9 1 1 1 1 1 1 1
C14 H3 N2 O13 S +6.2318006 385362 123483 1 1 1 1 1
C15 Cl2 N3 O13 S2 1 1 1 28385 1 1 1
C15 H27 Cl N10 O7 1 1 1 1 1 1 1
C15 H4 N O2 S5 1 1 1 1 1 1 1
C15 H9 N2 O19 1 1 1 45932 1 1 1
C16 H26 N4 O6 1 1 19658 1 1 1 1
C16 H34 O5 14284 16850 1 1 1 1 1
C17 H Cl3 N3 O2 S5 1 1 1 26744 1 1 1
C17 H2 N2 O19 S2 52429 1 1 48858 1 1 1
C17 H28 N5 O S3 1 1 1 1 1 1 1
C17 H3 Cl3 O22 S 1 1 1 1 1 1 1
C17 H3 O20 S2 57799 1 1 14713 1 1 1
C18 Cl2 N2 O16 S5 1 17807 1 21084 1 15563 1
C18 H Cl3 S2 1 1 1 1 1 1 1
C18 H19 N2 O22 1 1 66261 288641 1 1 1
C18 H21 N5 O2 +6.7298 1 1 1 1 1 1 35715
C19 H3 Cl3 N3 O5 S5 1 1 1 1 1 1 1
C20 H2 N O21 S 22353 1 1 57433 1 1 1
C20 H22 N O23 1 1 22856 142576 1 1 1
C20 H28 N6 O5 S2 1 13975 64641 1 92283 1 1
C21 H25 N8 O18 S 187476 1 1 1 1 1 72392
C21 H28 N18 O4 1 1 1 1 1 1 1
C21 H36 N3 O13 68151 1 11910 1 1 1 1
C21 H43 N8 O7 1 1 1 1 121415 139266 1
C22 H17 N8 O17 191777 1 1 1 1 1 94112
C22 H32 N6 O2 1 1 12896 1 46401 1 1
C22 H32 N6 O2 -9.8782 1 1 1 1 1 1 1
C22 H51 N11 O10 1 1 52346 213499 1 1 1
C22 H9 N3 O12 1 1 1 1 1 1 1
C23 H22 N3 O S 1 1 1 1 1 1 1
C23 H3 N2 O 1 1 1 1 1 1 1
C23 H37 N8 1 1 1 1 12693 1 16482
C23 H41 O28 S 30357 1 1 33901 1 1 1
C24 H21 N15 O3 13592 1 1 6785 1 1 5396
C24 H48 O6 48664 1 1 1 1 1 98791
C24 H49 N8 O9 8304 1 1 1 1 1 1
C25 H16 N4 O25 S 1 1 1 45245 1 1 1
C25 H2 N O2 1 1 1 1 1 1 1
C26 H12 N3 O26 68448 1 1 1 1 1 20835
C26 H14 N6 O26 29871 1 1 73334 1 1 1
C26 H17 N15 O 1 1 1 1 1 1 1
C27 H13 N8 O 1 1 10972 1 1 1 1
C27 H18 N4 O9 S 1 1 1 1 1 1 1
C27 H18 N8 O15 237417 1 1 1 1 1 94253
C28 H22 N19 O5 51806 1 1 1 1 106060 65857
C28 H46 N23 1 7956 6328 1 8127 7892 1
C29 H41 Cl O3 1 1 1 1 1 1 1
C3 H2 Cl2 O4 S4 1 36752 1 1 1 1 1
C3 H7 Cl2 N O6 S 1 1 1 1 1 1 1
C30 H42 N5 O10 18571 1 1 1 1 1 10945
C31 H38 N13 O3 1 1 1 1 12406 1 1
C31 H53 Cl N5 O S2 1 1 1 1 1 1 1
C31 H59 N15 O 1 1 8708 1 1 1 1
C31 H67 N11 O5 1 1 1 1 1 1 1
C32 H40 N11 O2 +7.4590006 23262 1 1 1 8221 1 21146
C33 H46 N4 O7 1 1 1 1 1 1 1
C33 H70 N16 O 11836 1 1 1 1 1 16011
C33 H72 Cl3 N7 O3 S 1 1 1 1 1 1 1
C34 H53 N25 20563 1 1 31701 1 1 1
C34 H69 N21 9342 10509 11880 1 1 1 1
C35 H42 N8 O4 1 1 1 1 1 1 1
C35 H44 N4 O4 S 1 1 17185 18683 1 1 76857
C35 H49 Cl2 N21 O2 1 1 1 1 1 1 1
C35 H54 O S5 1 1 1 1 16574 1 1
C36 H50 N10 O2 1 1 1 1 10400 1 5604
C36 H74 Cl N4 1 1 1 1 1 1 1
C36 H79 Cl N11 O2 S 1 1 1 1 1 1 1
C38 H75 Cl3 N7 O 1 1 22054 26436 1 20986 1
C38 H83 Cl2 N7 O 200924 1 1 1 1 63675 96525
C39 H45 N2 O5 S 1 1 1 1 1 1 1
C39 H76 Cl O3 1 1 1 1 1 1 1
C4 H N2 O S 1 1 1 70460 197925 1 1
C4 H3 N2 O3 10085 1 1 1 1 1 55842
C4 H6 Cl2 N4 O2 S4 1 1 1 1 1 20542 1
C40 H38 N5 O3 1 1 22914 5079 1 1 1
C41 H43 N19 S 1 94861 1 1 1 1 1
C42 H59 N O14 S 1 1 1 1 1 1 1
C43 H74 1 1 1 1 1 1 1
C45 H61 N17 O3 1 1 1 1 1 1 42084
C45 H66 N13 O 1 8286 1 1 1 27779 1
C45 H82 O2 S2 -13.428999 1 1 1 1 1 1 1
C46 H36 Cl N6 O9 1 1 8188 1 1 1 1
C47 H70 N10 O8 S2 1 1 1 1 1 1 1
C48 H57 N7 S2 1 1 1 1 44444 18814 1
C49 H61 Cl N3 O3 1 1 1 1 1 1 1
C5 Cl3 O S3 12876 1 12777 1 1 1 14657
C5 H Cl3 N O4 S3 1 1 1 47433 40980 1 1
C50 H70 Cl3 O S4 1 1 1 1 1 1 1
C50 H86 N4 S2 1 1 1 1 1 1 1
C6 H14 O3 1 1 9673 1 15273 1 1
C6 H14 O4 1138195 1 1 1 715486 1 27552
C7 H Cl S5 1 1 1 1 1 1 1
C7 H12 N7 1 51524 69792 1 1 54919 1
C8 H Cl3 S5 1 1 29596 1 30706 28999 1
C8 H16 Cl N9 O 1 37010 1 1 1 1 11693
C8 H19 N4 O4 S 1 1 17416 1 1 1 1
C8 H2 N O8 S 93800 1 1 1 1 1 79648
C8 H4 Cl2 N2 O S 1 20348 1 1 1 1 22371
C8 H4 O6 S 1 1 1 1 1 1 1
C8 H9 N 1 57686 1 1 1 1 1
C9 H14 N O3 1 21939 40937 10822 1 1 1
C9 H15 N O4 1 40151 1 1 1 12369 1
C9 H15 N8 1 1 1 1 1 1 1
C9 H19 N5 O S 1 1 1 1 1 1 1
C9 H3 Cl3 N4 S2 1 31219 1 40533 38742 1 29390
Calanolide A -7.5126 1 1 1 1 1 1 1
carisoprodol +3.1360002 1 19057 39866 1 1 20823 1
Cartilagineal 1 1 1 1 1 1 1
CAY10464 1 1 1 1 1 1 1
CAY10594 -6.8641996 1 1 1 1 1 1 1
CAY10625 1 1 1 1 1 1 1
Cer(d18:1/24:0) 1 1 1 1 1 1 1
CGP 28014 1 1 1 1 1 1 1
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside 1 1 1 1 1 1 1
Chavicol 1 19828 22336 1 1 1 1
Chenodeoxycholic acid 3-sulfate -7.6351995 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -8.2518 1 1 1 1 1 1 1
Chlorhexidine -3.395 1 1 1 1 1 1 1
Chlormadinone acetate 1 1 1 1 1 1 1
Cholic acid glucuronide 1 1 1 1 1 1 20916
Cholic acid glucuronide +7.9916 1 1 14641 1 12353 1 64485
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +3.3737998 1 1 50522 1 1 1 11489
cis-Caryophyllene +10.214001 29086 1 1 1 1 1 46182
Corynoline 1 1 1 1 1 1 1
Cryptophorine 1 48793 30934 1 1 49826 1
Cyanidin 1 1 1 1 1 1 1
Cys Pro 1 1 1 1 1 1 1
d-Dethiobiotin 32860 58362 164173 1 542579 1 1
Debromoaplysiatoxin -9.0436 1 1 1 1 1 1 1
Delcosine 1 1 1 1 1 1 1
Deoxygomisin A -5.8764 1 1 1 1 1 1 1
Deoxysappanone B Trimethyl Ether 1 1 1 1 1 1 1
desmethylnortriptyline glucuronide -11.5342 1 1 1 1 1 1 1
Dexnorfenfluramine 1 1 1 1 1 1 1
Dextromethorphan 1 30909 1 11394 1 1 9194
D-Fructuronic acid +0.9292 1 1 16215 1 8754 5229 1
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) +13.118199 1 49088 18696 1 1 45205 1
DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 9798 1 9742 8203 1 1 1
diacylglycerol kinase inhibitor i 1 1 1 1 1 1 1
Dibutyl succinate +5.283 1 36564 1 1 1 33717 1
Dichloromethane 1 1 32125 1 1 1 28208
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate 1 1 1 1 1 1 1
Diethylene glycol +10.250601 38008 1 1 1 1 1 1
Dihydroartemisinin +5.1182 1 1 1 1 1 1 1
Dihydroxycarteolol M1 -5.4038 1 1 1 1 1 1 1
Dihydroxycarteolol M1 -5.8457994 1 1 1 1 1 1 1
Dihydroxycarteolol M2 +4.1610003 1 1 1 1 1 1 1
Dihydroxycarteolol M2 +4.2454004 1 1 1 1 1 1 1
Dihydroxycarteolol M2 +4.6664 1 1 1 1 1 1 1
Dihydroxymelphalan +3.58 1 1 1 1 1 1 1
Dihydrozeatin riboside +1.4022 43684 11639 1 1 9244 1 1
Dinoflagellate luciferin 1 1 1 8253 8370 1 142443
DL-3-amino-isobutanoic acid 94173 105080 1 1 1 1 1
DMXB-A 80789 1 1 1 2158676 1 144446
Docosahexaenoyl Serotonin 147421 1 54939 273800 1 1 1
Doisynoestrol -9.878401 1 1 1 1 1 1 1
D-Phenyllactic acid -5.2626 1 1 1 1 1 1 1
Dracorubin 1 1 29597 13877 1 1 12651
Dubinidine 1 86632 1 37598 1 1 1
D-Xylulose +1.0436001 1 1 1 90959 1 1 1
Epigallocatechin -4.5306 1 1 1 1 1 1 1
epi-Tulipinolide diepoxide +0.937 1 1 243119 526089 192923 1 218556
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate 1 1 1 1 14090 1 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.632 13875 1 1 1 1 1 7338
Ethadione 1 13866 1 1 1 1 1
Ethadione +1.1924 1 1 23174 22787 1 1 27219
Eugenyl Benzoate 1 25593 1 1 1 1 1
Evadol 20807 1 1 86471 61905 1 1
Famciclovir +1.3957999 1 1 1 1 1 1 1
Fampridine 1 1608809 1 65388 1 1 307757
Farnesyl Thiosalicylic Acid Amide 20196 1 12585 1 19568 1 11084
Felbamate monocarboxylate 1 1 1 1 1 1 1
Fenoxycarb -5.6638002 1 1 1 1 1 1 1
Fibrin 1 1 1 99425 19328 53529 152761
Filicin 1 1 7504 10002 1 1 25996
Fluopicolide 1 1 1 1 1 1 1
Gabaculine +1.3984 1 18881 1 1 1 1 1
GalNAc?1-4GlcNAc?-Sp 1 1 1 1 38279 1 13524
Gentian violet 1 1 1 1 68711 1 1
Gibberellin A29 1 1 17183 1 1 1 1
Gln Pro Pro +4.5526 1 41106 1 1 1 1 1
Glu Pro Pro 1 1 17789 1 1 1 1
Glucuronolactone 1 30385 13559 1 1 14275 1
Gly His Val 1 1 1 1 1 1 1
Gly Phe +3.112 1 1 35892 16142 1 1 38773
Glycyl-L-leucine +1.1238 1 1 208659 1 1 41868 1
Graphinone +6.9438004 446517 1 1 1 639416 1 1230344
Graphinone +9.1108 336938 1 45149 40446 1 1 1
guanfacine 1 1 1 1 45302 1 1
Guanosine 1 1 1 1 1 1 1
HC Blue No. 2 1 1 9863 1 19569 1 1
Hecogenin Acetate 1 1 26295 1 1 66131 1
Iprovalicarb 16990 1 1 1 1 1 1
iso-Debromo-laurinterol +4.8442 1 26431 18984 1 1 1 1
Isodomoic acid A 1 1 10912 1 52068 1 65659
Isodomoic acid A +6.092799 15492 1 1 1 59846 1 87339
Isoferulic acid 1 1 1 1 1 1 1
I-Urobilin +7.2746 1 1 1 1 1 1 1
I-Urobilin -6.3245997 1 1 1 1 1 1 1
Juvabione +3.8894 1 1 1 1 1 1 1
Kalihinol A +6.1174 1 45511 1 1 1 1 38634
Kanokoside D +6.9484 64783 1 1 1 83916 1 1
Kni 102 -6.9314003 1 1 1 1 1 1 1
Lactaroviolin 5555 1 1 10372 1 1 1
Lactaroviolin +11.346201 26692 1 1 1 30098 1 1
L-Alanine, N-propyl- -1.9511999 1 1 1 1 1 1 1
lambda Isostearic acid -13.719 1 1 1 1 1 1 1
L-Arginine phosphate -3.7166 1 1 1 1 1 1 1
L-Arogenate 8678 1 1 1 1 1 1
Leu Ala +3.163 1 1 35736 23287 1 1 1
L-gamma-glutamyl-L-isoleucine +3.1086 1 1 45375 13599 1 1 1
L-Histidinol 1 1 1761769 1 1 1 1
L-Homotyrosine +3.1486 1 1 1 1 1 1 1
L-isoleucyl-L-proline +3.9452 1 1 1 1 38291 1 1
L-isoleucyl-L-proline -4.0798 1 1 1 1 1 1 1
Lithocholate 3-O-glucuronide 1 1 1 1 19784 1 1
Lithocholate 3-O-glucuronide -7.6208 1 1 1 1 1 1 1
lithocholic acid sulfate 1 1 1 1 1 1 1
lithocholic acid sulfate +5.5806 123750 35191 1 1 1 1 67975
lithocholic acid sulfate +5.6906 1 1 83589 1 1 1 1
Lophophorine +3.5040002 1 1 15121 128533 143567 1 123521
Lupulone 1 1 1 1 1 1 1
L-Urobilinogen 1 1 1 41680 1 1 1
Lyngbyatoxin +5.9008 1 29729 1 1 1 1 13870
Lys Leu 1 1 19324 1 17350 1 23908
Lys Lys Met +6.0915995 1 1 111193 1 27574 1 1
Lys Phe Gln 1 1 1 1 1 1 1
Lys Pro +1.1206 1 1 18734 1 50094 1 59399
Lys Tyr Gly +4.475 15856 32508 1 1 1 1 21245
Magnoshinin -6.7798004 1 1 1 1 1 1 1
Maleamic acid 1 1 13649 1 21465 1 1
Maleic hydrazide -1.3673999 1 1 1 1 1 1 1
Malyngamide H +10.6234 1 1 1 1 1 1 1
MDL 74156 glucuronide 1 1 1 1 1 1 1
Mesobilirubinogen 38398 1 1 20898 1136048 1 425762
Mesoporphyrin IX 1 1 1 1 1 1 1
Metabutethamine 1 1 1 1 1 1 1
Metabutethamine +4.1324005 1 1 18010 39423 1 1 1
Metamitron +3.8241997 1 1 1 76612 17068 1 40493
Methionine 1 1 1 1 1 1 1
Methyl o-methoxyhippuric acid 1 1 1 1 1 1 1
Metochlopramide 1 1 1 1 1 1 1
Mexacarbate +3.4362 1 1 1 32763 27114 1 1
Microlenin -8.337801 1 1 1 1 1 1 1
Minabeolide-1 1 1 1 1 1 1 1
MRE-269 -6.8302 1 1 1 1 1 1 1
MRE-269 -8.582199 1 1 1 1 1 1 1
Myxothiazol Z -8.3396 1 1 1 1 1 1 1
N-(4-benzenesulfonamide) arachidonoyl amine 1 1 1 1 1 1 1
N,N-dimethylhistidine 33621 1 58414 1 1 1 1
N2-Acetyl-L-aminoadipate -3.0814002 1 1 1 1 1 1 1
N4-Phosphoagmatine 1 1 1 1 1 1 1
N6,N6-Dimethyladenosine 1 1 1 31281 1 1 56616
N6-Methyl-2'-deoxyadenosine 1 1 1 65098 1 1 19201
N-Acetyl-D-quinovosamine +0.9346 1 119148 1 1 44806 1 47538
N-Acetyl-L-glutamic acid 1 1 1 1 1 1 1
Nandrolone phenpropionate 1 1 1 1 1 1 58764
Nandrolone phenpropionate +9.3784 1 1 1 1 1 1 18433
N-docosahexaenoyl glutamic acid +6.41 1 1 62036 1 13128 1 1
N-D-Ribosylpurine -1.0706 1 1 1 1 1 1 1
Nefazodone +7.093 22860 1 1 1 1 1 14490
N-Hydroxy-L-phenylalanine +1.1408001 1 1 1 1 1 1 1
N-Hydroxy-L-phenylalanine +1.6356001 1 1 1 9352 450804 302556 1
N-isovalerylglycine +1.2456 1 36035 1 1 1 1 16800
N-isovalerylglycine +1.3922 1 24086 25054 1 1 1 19271
Nitramine +4.4566 1 1 341271 1 38060 1 112895
N-Methylanthranilic Acid +1.3094 1 1 1 1 1 1 1
N-Methylanthranilic Acid +3.8565998 1 1 440052 45028 1 1 1.96E+07
N-Methylpelletierine +3.639 1 1525488 1200272 1 1 1 541544
Nordihydrocodeine 1 1 1 1 18793 1 1
O-Acetylhomoserine 1 61108 40828 1 11822 1 1
Octocrylene 6552 1 1 11014 9499 1 9245
Olanzapine +3.1714 1 1 25819 1 1 1 1
Pandamine 1 1 18588 102574 1 1 1
Patulin 1 1 1 1 1 1 1
PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) 1 1 21720 1 20113 1 1
PE(18:2(9Z,12Z)/0:0) 1 19529 1 1 1 1 1
PE(18:4(6Z,9Z,12Z,15Z)/0:0) 1 1 1 1 1 23754 1
PE(18:4(6Z,9Z,12Z,15Z)/0:0) -6.8562 1 1 1 1 1 1 1
PG(10:0/10:0)[U] 92395 1 1 318813 1 1 1
PG(14:0/0:0)[U] 1 1 1 1 1 1 1
PG(18:1(9Z)/0:0) +6.4408007 167523 1 1 163472 1 1 1
PG(18:3(9Z,12Z,15Z)/17:1(9Z)) 1 1 38687 1 33436 1 1
PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) -10.586599 1 1 1 1 1 1 1
PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 44089
PG(O-16:0/20:2(11Z,14Z)) -9.6698 1 1 1 1 1 1 1
PG(O-18:0/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1
PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 46610 1 1 52211 1 39814 1
Phe Val Arg 87979 1 1 1 1 1 1
Phenyl glucuronide 1 15509 1 1 1 1 1
Phenylmethanesulfonyl fluoride 1 50580 1 47645 1 45090 1
PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 10395 1 1
PI(19:1(9Z)/18:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(P-16:0/0:0) -9.1618 1 1 1 1 1 1 1
Piretanide glucuronide +12.3182 5881 1 6234 1 1 1 1
p-Lactophenetide 14224 1 1 1 1 1 1
p-Lactophenetide +4.179 1 1 1 1 1 1 1
Populin +6.3373995 1 14516 1 1 1 1 30390
Pregnanolone sulfate 1 1 1 1 1 1 1
Pristimerin 1 1 1 1 1 1 1
Pro Glu 1 59636 1 1 1 6841 1
Pro Ser Ala 1 1 1 1 1 1 1
Pro Val Asn +4.0038 1 9788 1 1 1 1 1
Proacacipetalin +1.0162001 7865 26474 1 1 1 1 12240
Propoxur 1 47691 1 1 1 1 1
Propoxur +3.3954003 1 1 1 1 1 1 1
Propylpyrazole Triol 1 1 1 1 1 1 1
PS(17:0/22:1(11Z)) 1 1 1 1 1 1 1
PS(19:0/0:0) +11.876 1 9161 10515 11851 1 1 1
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 1 1 1 1 1 1 1
Pseudouridine -1.6897999 1 1 1 1 1 1 1
Queuosine 1 1 30245 1 18007 10543 1
Ramifenazone 1 1 82233 13148 1 1 1
Rilmenidine 1 1 357963 1 1 137127 1
Risperidone -7.1718 1 1 1 1 1 1 1
Risperidone -7.8268 1 1 1 1 1 1 1
Rogioldiol A 1 1 1 1 1 1 1
Saccharin 1 1 1 1 1 1 1
SB 218655 10833 19766 1 1 1 1 1
Ser His His -10.078199 1 1 1 1 1 1 1
Ser-Ile-OH 1 1 1 1 1 1 22644
Sparfloxacin 25482 30330 1 1 16319 1 1
Spectinomycin 1 15241 1 14993 1 1 34490
Spectinomycin -9.6622 1 1 1 1 1 1 1
Sunitinib 1 1 1 1 1 1 1
Teniposide 1 1 1 1 1 1 1
Terbacil 1 14921 1 1 1 1 1
Terbinafine metabolite 1 1 1 1 1 1 1
THA +8.351199 284056 1 1 178636 1 1 139597
Thalsimine 1 1 1 1 1 1 1
Thiacetazone 1 1 1 1 52738 6574 1
Triacetin +3.396 1 1 1 1 5240 1 10461
Triacetin +3.8213997 1 12174 1 1 22949 1 1
Triacetin -1.3842 1 1 1 1 1 1 1
Tropolone 1 1 1 1 1 1 1
Tulobuterol +3.2038002 11679 1 39946 1 13900 1 14435
Tyr Asp Gln 1 1 1 1 18461 1 1
Tyr Leu +4.0914 1 1 12098 1 1 1 1
Tyr Tyr Pro 1 1 1 1 1 1 1
UDP-4-keto-rhamnose 1 1 1 1 1 1 1
Undecylprodigiosin 76997 1 1 1 93069 1 1
Val Asn Gly 1 19668 35923 26439 1 1 1
Val Gly Ile 1 1 34144 1 48154 1 1
Val Leu +4.3677998 33138 1 103537 32258 1 1 1
Val Lys -1.0792 1 1 1 1 1 1 1
Velloquercetin -1.1242001 1 1 1 1 1 1 1
Vindoline 1 1 1 10644 46396 1 19420
W123 -7.5248003 1 1 1 1 1 1 1
Yellow AB 1 1 1 1 1 1 11404
Zinniol +5.5874 1 1 1 1 1 47642 1
ZK118182 isopropyl ester 11523 1 1 1 1 1 1
(-)-AS 115 1 11622 1 1 1 1 1
(-)-Hygroline 1 1 60033 1 1 1 84715
(-)-Salvisyriacolide 1 1 1 1 1 1 1
(+)-7beta-Hydroxy-15-beyeren-19-oic acid +9.01525 21095 1 31348 1 1 1 1
(+)-Eudesmin -6.5915 1 1 1 1 1 1 1
(+)-Tephropurpurin 1 1 1 1 16707 1 1
(+)-trans-allethrin +4.78825 1 1 1 1 1 1 1
(±)5-HETE +13.443001 1 1 1 1 5845 8171 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester 1 1 1 1 1 1 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.3352501 1 21711 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.19375 1 1 1 1 1 1 17372
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.87875 1 1 1 1 1 1 1
(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid 34579 1 1 1 1 1 1
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.8082504 1 1 1 1 1 1 1
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.953 1 1 1 1 1 1 1
(2S,5S)-trans-Carboxymethylproline +1.571 1 50667 1 1 1 1 1
(5-Phenyl-1,2,4-triazol-3-yl)urea +3.0975 1 28478 44112 1 1 1 1
(E)-2-Butenyl-4-methyl-threonine 1 53443 1 1 1 1 1
(R)-2-Hydroxybutane-1,2,4-tricarboxylate +0.885 24282 1 1 1 38877 1 37146
(R)-Lactate 1 1 1 1 1 1 1
(S)-5-Deoxyindenestrol 1 16180 1 1 1 1 1
?-Glutamyl-?-aminobutyraldehyde +1.651 1 1 1 1 1 1 12129
?-Glutamyl-?-aminobutyraldehyde +3.3745 1 1 17585 1 7637 1 1
?-PHENYL-gamma-Aminobutyric Acid +3.5725 1 1 28237 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +4.7877502 1 1 1 1 1 1 1
1(3)-glyceryl-PGH2 1 1 60157 1 1 1 1
1-(3-Aminopropyl)-4-aminobutanal 1 59308 1 1 1 1 3278210
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone 1 1 17200 1 1 1 1
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +0.93474996 1 70920 1 1 17152 1 1
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1 1 1 1 1 1 1
1,2-Epoxypropane +3.9447498 1 1 14032 1 44746 11692 1
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +3.7925003 1 1 1 1 1 1 1
1,3-Di-(5Z,8Z,11Z,14Z,17Z-icosapentaenoyl)-2-hydroxy-sn-glycerol-d5 1 1 1 1 1 1 1
1,3-Dibenzyltetramethyldisiloxane 1 22810 1 1 1 1 1
1,4-Dioxane 1 1 1 1 1 1 1
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +3.724 1 1 1 1 1 1 1
1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol -13.1095 1 1 1 1 1 1 1
1001.2678@0.88899994 1 1 1 1 1 1 1
1045.2365@0.892 1 1 1 1 1 1 1
1047.2349@0.892 1 1 1 1 1 1 1
1049.2327@0.89124995 1 1 1 1 1 1 1
1051.2362@0.89074993 1 1 1 1 1 1 1
1055.2439@0.89 1 1 1 1 1 1 1
1067.2299@0.88925 1 1 1 1 1 1 1
1096.2142@0.88925 1 1 1 1 1 1 1
10-amino-decanoic acid 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.8967495 1 1 1 1 1 1 1
10-oxo-nonadecanoic acid 1 17056 1 1 8140 1 1
1134.624@5.97825 1 1 1 1 1 1 1
1153.1759@0.88975 1 1 1 1 1 1 1
1154.1857@0.88925004 1 1 1 1 1 1 1
1163.1628@0.8895 1 1 1 1 1 1 1
1178.651@6.0415 1 1 1 1 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.6095 1 1 1 14514 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.44025 15083 1 1 11687 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.443999 1 1 1 1 20140 20746 1
11-Methyl-9Z,12-tridecadienyl acetate 49536 1 31027 1 1 1 1
11S-hydroxy-hexadecanoic acid -11.4225 1 1 1 1 1 1 1
1202.6019@6.9559994 1 1 1 1 1 1 1
1210.6638@6.94725 1 1 1 1 1 1 1
1242.6014@6.9465003 1 1 1 1 1 1 1
125.9619@0.83500004 1 1 1 16765 1 1 1
1264.5833@6.9475 1 1 1 1 1 1 1
1266.7028@6.155 1 1 1 1 1 1 1
1310.7291@6.22075 1 1 1 1 1 1 1
1354.7542@6.2735 1 1 1 1 1 1 1
1393.2526@7.85975 1 1 1 1 1 1 1
13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One 1 1 1 1 18950 1 1
15(R),19(R)-hydroxy Prostaglandin F1? 1 1 1 1 6397 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester +7.7815 1 1 1 1 1 1 45000
157.9154@0.89175 11098 1 1 1 1 16021 39189
163.8462@1.0175 1 1 1 1 1 1 1
17-phenoxy trinor PGF2? ethyl amide -10.591 1 1 1 1 1 1 1
17-phenoxy trinor PGF2? ethyl amide -9.70775 1 1 1 1 1 1 1
19(R)-hydroxy-PGB2 1 59239 1 1 1 21184 1
191.116@0.98149997 1 56781 35523 1 1 1 1
1-Aminocyclohexanecarboxylic acid +1.509 1 1 289497 1 644436 1 1
1-Epideacetylbowdensine +3.462 1 1 1 1 1 1 1
1-O-Methyl-myo-inositol 1 1 25224 15843 1 1 1
1-Pyrroline 1 1 1 1 99462 1 45191
2-(N-morpholino)ethanesulfonic acid -2.18775 1 1 1 1 1 1 1
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate 1 1 1 1 1 1 1
2,4,6,8,10-dodecapentaenal +1.08825 1 31453 1 1 26095 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +3.1782498 1 46347 99044 1 1 1 1
2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid 1 1 9080 1 1 1 9039
20?-Dihydroprednisolone +10.292999 1 1 1 7965 1 1 6160
20-Dihydrodexamethasone -8.57475 1 1 1 1 1 1 1
223.8761@0.88475 1 1 1 1 1 1 1
295.8099@0.8855 1 1 1 1 1 1 1
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.9409999 9753 1 10867 1 1 12854 1
2-Amino-5-oxohexanoate +2.9795 1 48438 1 1 1 1 43730
2-Dehydro-3-deoxy-L-rhamnonate +1.17475 11728 22113 1 42341 1 1 1
2-Dehydro-3-deoxy-L-rhamnonate -1.619 1 1 1 1 1 1 1
2'-Deoxyuridine -1.38975 1 1 1 1 1 1 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 1 93673 1 25225 1 1 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.3945 1 20887 29311 1 1 1 1
2E,8E-Undecadiene-4,6-diynoic acid +1.1215 1 16800 20090 1 1 1 8441
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 1 1 1 1 1 1 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.41425 1 1 1 1 1 1 1
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate 1 1 1 27111 1 1 1
2-Keto-3-deoxyoctonate (KDO) 10581 1 10494 1 13071 10783 1
2-methyl-3-oxo-propanoic acid 1 1 1 1 1 1 1
2-Naphthylalanine 1 1 1 1 1 1 1
3-(3,4-Dihydroxyphenyl)pyruvate 1 1 1 1 1 1 128076
3-(N-Nitrosomethylamino)propionitrile 1 1 1 1 467918 1 7052938
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.9282503 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.4415 1 1 1 13662 1 14399 15040
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +7.7832503 1 1 1 1 1 1 15514
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.556749 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -8.99525 1 1 1 1 1 1 1
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.87575 1 1 1 1 123403 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.462999 1 1 1 1 20223 1 19336
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +10.62175 1 1 1 1 1 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.8745 1 1 1 1 1 1 1
3-?-hydroxyandrost-5-en-17-one sulfate 1 1 1 1 1 1 1
327.1343@1.3975 1 1 1 1 1 1 1
391.7139@0.89274997 1 1 1 1 1 1 1
3-Amino-L-Tyrosine +4.00475 1 1 1 1 1 1 15468
3b,16a-Dihydroxyandrostenone sulfate 1 1 1 1 1 1 1
3-Deoxyguanosine -3.082 1 1 1 1 1 1 1
3E-tetradecenoic acid 1 1 1 1 22645 1 1
3-Hydroxy-4H-pyrid-4-one 1 1 1 19019 1 1 14999
3-Hydroxy-OPC4-CoA 1 1 1 1 1 1 1
3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol +4.49325 1 1 1 1 1 1 1
3-methyl-adipic acid +4.7 1 1 1 1 1 1 1
3-Methylorsellinic Acid 1 1 1 1 1 1 1
3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 1 1 1 1 1 1 1
3-O-Methylrimiterol +1.7082499 1 1 1 1 1 1 1
3-Oxo-5alpha-cholan-24-oic Acid 11479 1 1 1 26733 1 1
3-Oxo-5alpha-cholan-24-oic Acid -12.094251 1 1 1 1 1 1 1
3-oxo-nonanoic acid +3.24375 1 1 1 1 1 1 1
3-oxo-nonanoic acid +6.401 12930 1 21787 1 1 10319 12342
4-(1-piperazinyl)-1H-Indole +1.6235 1 1 1 1 1 1 1
4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol 1 1 1 1 1 1 1
4,10-undecadiynal +5.192 1 38611 1 1 1 1 1
4,5'-Dimethylangelicin 1 1 1 1 1 1 1
4,5-hexadienal 1 7996 1 1 1 1 1
401.6985@0.894 1 1 1 1 1 1 1
450.7733@5.9245 1 1 1 1 1 1 1
459.7889@5.923 1 1 1 1 41441 1 1
463.6522@0.89225006 1 1 1 1 1 1 1
464.7709@5.68075 47199 1 1 1 1 1 49074
4-Dimethylamino-L-phenylalanine +2.5247502 1 1 1 1 1 1 1
4-Dimethylamino-L-phenylalanine +3.0612497 1 1 60864 1 1 1 1
4-Hydroxy-L-proline 1 13029 36505 1 1 1 1
4-Hydroxyphenyllactic acid 1 1 1 1 1 10766 14869
4-Pyridoxic acid 1 39473 1 1 1 1 1
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone -4.33625 1 1 1 1 1 1 1
5?-Cyprinolsulfate 1 1 1 1 1 1 1
503.8157@6.0769997 1 1 1 1 1 1 1
508.8022@6.1307497 1 1 1 13040 1 1 1
512.6485@6.3925 211279 1 1 134646 1 1 1
517.9034@0.82974994 1 1 1 1 1 1 1
521.6103@0.89525 1 1 1 1 1 1 1
525.6039@0.89274997 1 1 1 1 1 1 1
529.7304@0.88225 1 1 1 1 1 1 1
530.8196@6.32625 1 1 1 78834 1 1 1
547.8416@6.212 1 1 1 1 1 1 1
552.8332@6.3955 18889 1 1 54730 1 1 1
556.6744@6.5225 1 1 1 173494 1 1 1
568.8501@6.627 53313 1 1 1 1 1 1
571.6255@0.88725 1 1 1 1 1 1 1
591.7051@0.8915 1 1 1 1 15853 1 1
595.5426@0.89225006 1 1 1 1 1 1 1
595.6709@0.883 1 1 1 1 1 1 1
5-Acetoxypalisadin B -5.026 1 1 1 1 1 1 1
5-Azacytidine 1 1 1 1 1 1 1
5'-Deoxy-5'-fluoroadenosine +1.396 1 1 1 22774 1 1 38779
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.4015 1 1 1 1 1 1 1
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.3979998 1 1 51932 1 19332 1 1
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.6555 1 1 9553 1 1 1 1
5-Methyl-2-furaldehyde 1 1 1 23500 1 1 12666
5-Methyl-2-furaldehyde +3.182 1 16742 1 1 1 1 1
5'-O-beta-D-Glucosylpyridoxine +1.62275 1 1 1 21619 10095 1 13013
6,7-Dimethyl-8-(1-D-ribityl)lumazine 1 1 1 1 19942 1 66354
603.7064@0.87925005 1 1 1 1 1 1 1
607.5519@0.89400005 1 1 1 1 1 1 1
615.5641@0.89299995 1 1 1 1 1 1 1
619.6794@0.8815 1 1 1 1 1 1 1
635.7208@6.35475 126661 1 1 1 1 1 73281
637.6163@0.884 1 1 1 1 1 1 1
649.534@0.8915 1 1 1 1 1 1 1
658.7328@6.8405 1 1 15200 82726 1 1 1
677.7311@0.87725 1 1 1 1 1 1 1
683.5087@0.89224994 1 1 1 1 1 1 1
694.4231@6.49725 200217 1 1 1 1 1 83450
6-Acetyl-D-glucose -1.076 1 1 1 1 1 1 1
6-Benzylaminopurine +1.798 1 1 17820 1 19563 39825 1
6-Benzylaminopurine +4.10725 1 1 1 1 1 1 1
6-Benzylaminopurine +5.808 1 1 1 1 1 1 1
6-Methylmercaptopurine 1 1 1 463987 278220 1 1
6-Thiouric acid 1 1 1 1 1 1 1
7?,12?-Dihydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1
705.6003@0.882 1 1 1 1 1 1 1
709.4326@6.525 114150 1 1 1 1 1 46707
733.4771@0.89225 1 1 1 1 1 1 1
744.5872@0.90275 1 1 1 1 1 1 1
745.4644@0.892 1 1 1 1 1 1 1
747.4633@0.8915 1 1 1 1 1 1 1
777.4371@0.89075 1 1 1 1 1 1 1
7-Aminonitrazepam 53950 1 1 59121 1 1 1
805.4573@0.8885 1 1 1 1 1 1 1
817.398@0.89199996 1 1 1 1 1 1 1
819.4163@0.89075 1 1 1 1 1 1 1
834.3973@0.891 1 1 1 1 1 1 1
847.5075@11.829249 1 1 1 1 1 7388 9373
859.3831@0.89024997 1 1 1 1 1 1 1
861.379@0.8915 1 1 1 1 1 1 1
889.5286@10.624249 1 1 1 1 1 1 1
8-Hydroxyclomipramine +1.4000001 1 1 1 1 1 1 1
9,12-dioxo-dodecanoic acid -9.11975 1 1 1 1 1 1 1
925.332@0.89100003 1 1 1 1 1 1 1
967.3233@0.89125 1 1 1 1 1 1 1
973.8459@0.89199996 1 1 1 1 1 1 1
981.3102@0.89049995 1 1 1 1 1 1 1
991.2793@0.89100003 1 1 1 1 1 1 1
9-O-Demethyl-2alpha-hydroxyhomolycorine 1 1 1 1 1 1 1
9Z,11-Dodecadien-1-ol 1 1 22604 1 1 55096 16081
A 80987 +13.44675 1 1 1 1 10298 1 1
Acetyleugenol 1 20971 1 1 1 1 1
Acetylshikonin +5.8265 1 1 1 1 1 1 1
Acitretin +5.05025 1 1 1 1 1 1 1
Acremoauxin A 1 1 1 1 1 1 1
Adenine 1 1 1 1 28839 17839 1
Afrormosin 7-O-(6''-malonylglucoside) 1 1 1 1 1 1 1
AG-370 +1.0009999 1 1 1 1 13800 1 1
Ala Ala Pro 1 18040 13188 1 1 7803 1
Ala Gly Leu +3.5762498 1 11595 1 31655 1 1 1
Ala Gly Leu +3.7154999 1 1 84225 1 7176 1 1
Alfentanil 1 1 1 1 1 1 1
all-trans-Dehydroretinal +8.6905 21222 1 1 1 18700 1 17232
alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol 1 1 1 1 1 1 1
alpha-Allokainic acid 1 1 1 1 1 1 1
Anhalonidine +3.82125 1 199192 1 113539 18952 1 1
A-Norpregn-3(5)-ene-2,20-dione +9.0645 53009 1 17691 1 1 1 1
Arabinosylhypoxanthine +2.867 1 1 1 1 46748 1 69876
Arg Pro Gly 1 1 1 1 1 1 1
Arg Ser Asp 1 1 1 1 1 1 1
Argininic acid 1 1 1 1 13601 1 31631
Asp Ala His 1 16302 1 1 12741 5538 1
Asp Asp Phe 1 1 1 1 1 1 1
Aspulvinone H 1 1 1 1 1 1 1
Avermectin A2a monosaccharide 1 1 1 1 1 1 1
Baptifoline 1 22702 1 1 1 9298 1
Benzoylagmatine 1 31096 18437 1 10872 1 1
Benzyl benzoate 1 1 1 1 1 1 1
beta-D-Apiose 55114 1 80350 1 1 1 1
Betaine aldehyde 1 37319 1 1 1 50194 1
BILA 2185BS +6.944 21441 1 1 1 42180 1 43334
Bromoxynil 11897 1 1 1 1 1 1
Broussinol 1 1 1 1 26286 1 1
Butralin 1 12968 16292 1 1 1 1
C10 H16 Cl 1 1 1 1 1 1 1
C10 H19 N5 O3 1 1 1 1 1 1 1
C10 H2 Cl2 N O13 S2 47574 1 1 34462 1 1 1
C10 H2 N4 O7 S5 22125 1 35227 1 1 1 1
C10 H20 N2 O 1 1 337401 1 515067 1 1
C10 H8 N7 O2 1 1 1 1 1 1 1
C10 O S3 23172 25977 1 1 1 26359 21086
C11 H Cl N O3 S4 1 1 1 1 1 1 1
C11 H10 N7 O3 1 1 1 1 1 1 1
C11 H17 N2 O2 S 1 1 1 18535 1 1 40498
C11 H19 O2 1 1 143297 1 1 1 35969
C11 H2 O4 S2 -0.78425 1 1 1 1 1 1 1
C11 H20 N7 1 20586 12853 1 1 1 1
C11 H3 Cl O5 S3 1 1 27766 1 1 29495 1
C11 H30 N10 O6 1 1 1 1 1 1 205607
C11 H5 Cl2 N3 O3 1 1 1 1 1 1 1
C11 H7 Cl N O2 S4 1 25802 1 1 1 30737 27705
C12 H10 N11 1 1 1 43235 17002 1 16893
C12 H16 N10 1 14201 1 1 1 1 8414
C12 H18 N6 1 15006 1 1 1 100410 1
C12 H20 N O4 1 1 441748 1 19017 1 41462
C12 H21 N2 O3 1 1 972937 1 1 14558 32242
C13 H Cl3 N O3 1 1 1 1 1 1 1
C13 H11 N5 +3.9494998 114383 1 1 1 1 1 1
C13 H20 N O2 S 1 1 1 1 1 1 12752
C13 H25 N O2 +8.72775 35976 70233 1 1 1 1 7381
C13 H27 N3 O2 1 1 126228 1 66180 1 1
C13 H3 Cl O12 S5 1 1 1 1 1 1 1
C13 H4 N2 O12 S2 1 39391 1 44699 35508 1 1
C14 H13 N7 O4 S3 1 1 1 1 1 1 1
C14 H25 N5 O4 1 1 1 1 1 1 1
C14 H3 Cl3 N3 O13 S3 21425 1 1 1 1 1 1
C14 H34 N6 O 1 1 1 5014 1 1 1
C14 N O5 S4 1 39006 1 1 45386 1 1
C15 H Cl O11 S5 1 1 1 1 1 1 1
C15 H18 N6 1 1 1 1 1 1 1
C15 H19 N O4 1 1 1 1 1 1 1
C15 H24 N2 O4 1 1 1 1 1 1 1
C15 H24 N2 O4 +4.572 1 1 1 1 1 1 1
C15 H24 N2 O4 +4.78825 1 1 1 1 1 1 1
C16 H22 N14 O3 1 109019 1 1 23119 1 1
C16 H36 N3 O3 S4 1 1 1 1 1 1 1
C16 H42 N16 O6 1 1 1 32299 1 1 1
C16 H5 Cl N O14 S5 1 1 1 1 1 1 1
C17 H22 N2 S 1 1 1 1 1 1 1
C17 H35 N3 O7 1 1 21437 1 64997 1 1
C17 H39 Cl N6 O2 1 1 1 1 1 1 1
C17 H5 Cl N4 O2 1 1 1 1 1 1 1
C17 N O18 S2 1 1 1 1 1 1 1
C18 H10 Cl2 N3 O13 S5 1 1 1 1 1 1 1
C18 H34 O13 +3.3914998 1 1 116840 60983 93283 1 1
C18 H37 N O13 1 22501 1 1 88814 1 1
C18 H49 Cl N20 O4 10242 1 1 157894 1 1 1
C18 H49 N13 O7 S 26752 1 1 1 1 1 34468
C19 H N2 O22 S 23743 1 1 1 1 1 1
C19 H N3 O6 S5 1 8136 14692 14366 1 1 1
C19 H24 N S 1 1 19324 1 1 1 1
C19 H3 Cl N O21 S 1 1 1 1 1 1 1
C19 H40 O2 S2 1 1 1 1 1 1 1
C19 H41 N8 O S 6466 1 1 1 1 1 7601
C19 O18 S2 56661 1 1 11581 1 1 1
C20 H13 Cl N4 O3 1 1 1 1 1 1 1
C20 H26 N4 S 1 1 1 1 1 1 1
C21 H N O18 S2 +6.1689997 68106 1 1 1 1 1 1
C21 H39 N4 O16 1 1 1 1 1 1 1
C21 H43 N8 O2 11577 1 9723 1 1 1 1
C22 H Cl N O16 S4 1 1 1 1 1 1 1
C22 H N2 O16 S2 42866 1 1 55942 1 1 1
C22 H12 N O 1 1 1 1 1 1 1
C22 H14 N4 O17 78586 1 1 1 1 1 23965
C22 H27 N6 O9 1 1 1 1 5043 1 1
C22 H4 N3 O4 S5 1 1 1 1 1 1 1
C22 H42 N3 O17 1 1 1 1 1 1 1
C22 H43 N4 O20 1 1 1 1 1 1 1
C22 H53 N21 O7 1 1 1 1 1 1 7346
C22:5n-3,7,10,14,18 1 1 1 1 24772 1 9516
C23 H Cl N O8 S5 1 14408 31480 1 1 17447 1
C23 H33 Cl N7 1 1 1 1 1 1 1
C23 H45 N10 O3 1 1 20144 1 1 1 1
C24 H34 N3 O3 +9.893499 1 1 1 1 1 1 42111
C24 H44 O18 1 1 40527 1 147361 1 1
C25 H14 N10 O14 35128 13670 1 1 1 1 7548
C25 H49 O2 1 1 1 1 13665 1 29961
C27 H31 N 1 1 1 1 1 1 1
C27 H55 N3 O12 1 1 1 1 1 1 1
C27 H60 N23 O8 11720 1 1 1 1 1 11331
C28 H52 N2 O16 1 1 22181 1 47162 1 1
C28 H58 N30 O4 18391 1 1 1 1 1 13762
C28 H59 Cl2 N12 O15 1 1 1 1 1 1 1
C29 H27 Cl N4 O2 1 1 1 1 1 1 1
C29 H28 Cl2 N4 O 1 1 1 1 1 1 1
C29 H28 Cl2 N4 O2 1 1 1 1 1 1 1
C29 H28 Cl2 N4 O2 -7.76525 1 1 1 1 1 1 1
C29 H34 N16 O2 19728 1 1 1 26123 1 25227
C29 H42 N4 O4 1 1 1 1 1 1 9967
C29 H55 N15 1 1 1 1 1 1 1
C29 H64 N24 1 19993 1 26318 1 21941 1
C3 H3 N5 O2 1 47651 226337 1 1 1 1
C3 H5 Cl3 S4 24318 22942 1 1 1 22479 16433
C30 H32 N16 O 17533 1 1 1 19865 1 45102
C30 H36 N16 O4 1 1 1 1 1 1 1
C30 H40 N8 6785 1 1 1 12629 1 1
C30 H46 N21 O4 1 1 1 1 1 1 1
C31 H37 N28 O2 -6.8772507 1 1 1 1 1 1 1
C31 H48 N10 O S3 1 1 1 1 1 1 1
C31 H54 N30 O 1 1 1 1 1 1 6518
C31 H67 Cl2 N11 O2 1 1 1 1 1 1 1
C31 H67 Cl2 N8 O9 S 1 38776 41160 1 1 1 1
C32 H40 N11 O2 1 1 1 1 1 1 1
C32 H44 N4 O4 1 1 1 1 1 1 1
C32 H46 N4 O4 1 1 1 1 1 1 1
C32 H49 N22 O3 1 1 1 1 1 1 1
C33 H36 N11 O3 1 1 1 1 20578 1 23793
C33 H46 N6 O3 S2 1 1 1 1 1 1 1
C34 H44 N13 O 1 1 1 1 10708 1 29717
C34 H46 N5 S5 1 1 1 1 1 1 1
C35 H50 N6 O6 1 1 1 1 26464 1 55179
C35 H58 N29 O 11224 1 1 1 1 1 12407
C35 H75 N3 O2 1 1 1 1 1 1 1
C36 H40 N2 O6 S 1 1 9669 10266 1 1 90472
C36 H55 N23 O 26187 1 10481 1 1 1 1
C36 H72 N6 1 1 1 1 1 1 1
C37 H22 N3 O3 1 1 1 1 1 35834 29775
C37 H38 N2 O S5 1 1 1 24384 1 9882 1
C37 H39 O S4 1 18693 1 1 1 1 1
C37 H44 O6 S2 28519 1 1 1 33383 1 52652
C38 H54 N13 O2 1 1 1 1 13557 1 1
C38 H79 N 1 38247 1 1 1 1 35678
C39 H64 N26 O3 12185 1 1 1 1 1 8391
C4 H Cl3 N2 S3 1 1 1 1 1 1 1
C4 H15 N4 O3 S 1 1 1 1 12174 1 1
C4 H3 Cl3 N3 O S3 1 1 1 61172 53777 1 1
C40 H46 N3 O S3 1 1 1 1 1 1 1
C40 H71 N3 1 1 1 1 1 1 1
C41 H42 O4 S 1 1 1 1 19119 1 67447
C41 H68 Cl3 N5 O4 S2 1 1 1 1 1 1 1
C41 H81 N4 O3 1 1 1 1 1 1 1
C41 H86 N9 S 1 1 1 1 14821 1 1
C42 H84 Cl N11 O2 1 1 1 1 1 1 1
C43 H86 N2 S4 1 1 1 1 1 1 1
C44 H65 N21 O3 8597 1 1 1 1 6836 6369
C44 H86 Cl N O4 S 1 1 1 1 1 9489 1
C44 H91 Cl N7 O3 S 1 1 1 1 1 1 1
C45 H16 N17 O2 8281 1 1 23408 1 1 1
C46 H82 N6 O2 9985 1 1 10156 1 1 1
C47 H30 Cl N3 S 1 12575 1 1 14792 1 1
C48 H49 Cl2 N13 1 1 1 1 1 1 1
C48 H70 N11 O 1 1 1 1 1 1 269208
C48 H80 N4 O3 1 1 1 1 1 1 1
C49 H54 Cl3 N12 S2 1 1 1 1 1 1 1
C5 H2 Cl2 N4 S5 1 1 1 1 1 1 1
C5 H2 N3 O S2 1 1 1 1 1 1 1
C5 H9 N O3 13650 12022 1 5311 1 1 1
C54 H47 N6 O9 S 1 1 1 1 1 17117 1
C57 H118 N4 O S3 1 1 1 1 1 1 1
C58 H70 N4 O5 S2 1 1 1 1 1 1 1
C6 Cl2 N O4 S4 1 1 1 1 34558 1 1
C6 H Cl N3 O4 S5 1 1 1 1 1 1 1
C6 H16 Cl N3 1 1 20883 1 16359 9070 20721
C6 H2 Cl2 N O6 S3 55693 1 1 1 1 1 1
C6 H2 N2 O3 S4 1 1 1 1 1 1 1
C6 H2 N2 O4 S5 26716 1 1 1 30786 1 1
C-6 NBD-dihydro-Ceramide 9286 1 1 1 1 1 1
C7 Cl2 N O3 S5 1 1 21908 1 1 1 1
C7 H Cl2 O S4 1 1 1 1 1 1 1
C7 H14 N2 O2 1 13006 1 1 1 1 1
C7 H15 N2 O2 S 1 1 34091 1 1 1 1
C7 H16 N2 +0.93799996 1 1 70706 1 44756 1 1
C7 H2 Cl2 O3 S5 1 1 1 1 1 1 1
C7 H2 N S 1 1 1 1 1 1 1
C7 H2 N3 O3 S 1 1 1 1 1 1 1
C7 H20 N6 O4 S 1 21521 1 1 1 1 1
C8 Cl2 O S5 1 1 1 1 1 1 1
C8 H Cl N O8 S5 1 1 10208 1 12331 1 1
C8 H14 N7 +4.43425 11493 1 8474 18104 8309 1 1
C8 H16 N2 O2 1 16118 11097 1 1 1 1
C8 H17 N O3 +1.42625 19564 1 1 1 1 9847 1
C8 H18 Cl N4 O2 1 1 1 1 1 1 1
C8 H2 Cl2 N 1 1 1 1 7229 1 1
C8 H3 N2 O2 1 1 1 1 1 1 1
C9 H14 N4 O2 +1.7967501 32504 1 33232 1 9711 1 1
C9 H18 O7 39779 1 1 25255 363616 1 1
C9 H4 Cl2 N O S5 1 1 1 1 1 1 1
Camptothecin 1 1 1 1 1 1 10603
Capsaicin 1 16843 10844 1 1 1 1
Carbidopa +1.62 1 1 1 9101 1 1 23904
Carbidopa +3.47725 1 1 18944 1 1 1 1
Carbidopa -3.5249999 1 1 1 1 1 1 1
Carboxyprimaquine 1 1 1 1 1 1 1
Carboxyprimaquine +4.85325 1 1 1 1 1 1 12011
Carboxyprimaquine +5.09175 1 1 1 1 1 1 1
Carmamycin A 1 1 15300 60348 1 1 1
Carylophyllene Oxide 1 1 1 16313 1912763 1 1
Cassaidine +10.614 1 1 44241 1 249036 1 1
Cassiaside B2 1 1 1 1 1 1 1
Castanospermine +1.397 103115 1 1 1 50459 1 1
Ceanothine B -7.763 1 1 1 1 1 1 1
Celastramycin A 1 1 1 1 1 1 1
Cephabacin F3 -0.89000005 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -7.7619996 1 1 1 1 1 1 1
Cholic Acid Methyl Ester +6.1785 1 1 1 296259 23300 1 1
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid 1 59777 21838 1 1 1 1
cis-Caryophyllene +10.13375 1 1 56170 1 1 52313 1
cis-Zeatin +1.01 1 12079 1 1 1 1 1
Clofazimine -7.8405004 1 1 1 1 1 1 1
Conchosin B 1 1 27271 1 1 9704 157845
Convolamine 1 1 1 1 1 1 1
Crotamiton 1 1 1 1 1 1 1
Cyclamin +9.238251 1 1 1 1 31429 1 112852
cyclohexylammonium 1 43739 1 1 1 1 1
Cymoxanil -1.3955 1 1 1 1 1 1 1
Cys Lys His -5.8677497 1 1 1 1 1 1 1
Decoside -7.39275 1 1 1 1 1 1 1
Decoside -7.9797506 1 1 1 1 1 1 1
Dehydrotestosterone 1 1 1 1 1 1 1
Descinolone acetonide 1 1 1 1 1 1 1
Desmethyldeschlorobenzoyl Indomethacin 1 1 1 1 1 1 1
Desmethylranitidine 1 1 1 1 1 1 10647
Desmethylsufentanil 1 1 1 1 1 1 1
dexpanthenol 1 1 1 1 1 1 1
dexpanthenol +1.6205001 1 1 1 1 1 1 1
D-Fructofuranose 1,2':2,3'-dianhydride +1.0755 1 1 37116 99402 1 1 1
D-Fructofuranose 1,2':2,3'-dianhydride -1.38625 1 1 1 1 1 1 1
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 59222 1 1 1 1 1 108486
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) -13.109749 1 1 1 1 1 1 1
DG(24:1(15Z)/20:0/0:0) +0.90375 1 1 1 1 23618 1 1
Diacetyl +1.0835 1 1 1 76899 1 1 1
Dibutyl succinate -8.23275 1 1 1 1 1 1 1
Didanosine -1.3829999 1 1 1 1 1 1 1
Diethofencarb -6.3022504 1 1 1 1 1 1 1
Diethofencarb -6.3619995 1 1 1 1 1 1 1
Diethylene glycol +3.018 1 1 1 1 1 9817 1
Dihomomethionine +1.401 1 1 1 1 1 1 1
Dihydrocelastryl Diacetate 1 1 1 1 1 1 1
Dihydroxycarteolol M1 1 1 30169 1 1 1 8952
Dihydroxycarteolol M2 +4.86125 1 1 1 1 1 1 1
Dimethoate 1 1 1 1 24548 1 1
Dimethyl suberate 30594 1 1 1 1 1 1
Dimethylaminoethyl reserpilinate -6.57725 1 1 1 1 1 1 1
Dinoflagellate luciferin +8.72225 1 1 1 7293 1 1 49408
Dinoflagellate luciferin -8.76325 1 1 1 1 1 1 1
Dioxacarb +3.3277502 1 1 1 1 1 1 1
DL-Methionine sulfoxide 1 1 1 1 1 1 1
Docosanedioic acid 1 146443 146592 1 1 1 1
dodecanamide +11.14775 19997 1 1 1 1 1 16745
Doxepin 1 1 1 1 12657 1 83150
D-Threitol 1 1 1 1 1 1 1
D-Xylulose +1.05775 1 1 24645 1 1 114673 1
edetate 116168 1 30752 14796 1 1 42466
Elastin 1 1 1 64921 1 1 1
Enalaprilat 1 1 1 1 1 1 1
Endothal 1 1 1 1 1 19272 1
Enicoflavine +1.7590001 1 1 1 1 1 1 1
Enicoflavine -9.710251 1 1 1 1 1 1 1
Epigallocatechin 1 1 1 1 1 1 1
Erioflorin methacrylate -4.78675 1 1 1 1 1 1 1
Eriosemaone C -7.76575 1 1 1 1 1 1 1
Eruberin A 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.46175 1 1 1 1 37184 1 20518
Ethadione +3.964 1 1 1 1 1 1 1
Ethambutol aldehyde 1 368317 137329 1 49937 1 1
Ethionine 1 1 1 1 1 1 1
Ethofumesate 1 1 1 1 1 1 1
Ethylketocyclazocine 1 35871 105444 12132 1 1 1
Fagomine +0.98 116177 1 1 2465025 76545 1 1
Falcarindiol 1 1 1 1 1 1 1
Farfugin A 1 1 1 1 1 1 44097
Finaconitine 1 1 1 1 1 1 1
Furafylline +1.35575 1 43453 1 1 1 1 43230
Furafylline -1.38575 1 1 1 1 1 1 1
Gentamicin X2 -10.396999 1 1 1 1 1 1 1
geodisterol-O-sulfite -6.9160004 1 1 1 1 1 1 1
Gibberellin A53 1 1 1 1 1 1 1
Gibberellin A8-catabolite 1 19584 10257 1 1 1 1
Gln Glu Ile 1 1 1 1 1 1 1
Gln Trp Ser 1 1 14504 21478 38105 1 1
Glu Ile -3.6935 1 1 1 1 1 1 1
Glutamylphenylalanine 102302 1 1 1 21748 1 1
Glutarimide 25576 1 1 1 1 1 13280
Gly Val Glu 1 1 1 1 1 1 1
Glycyl-L-leucine -3.76075 1 1 1 1 1 1 1
Graphinone +9.038 1 1 12158 1 1 1 381939
Guvacoline +3.07 1 17976 1 1 1 1 1
Gymnemic acid I -5.9255 1 1 1 1 1 1 1
Harzianopyridone +3.93725 1 1 1 1 1 1 1
Hexanoylglycine +4.7264996 18205 1 34990 22643 1 1 1
Hildgardtene 1 1 1 1 29298 1 1
His Cys Gln 1 1 1 1 1 1 1
Histamine 1 1 1 1 1 19768 15444
Homatropine -7.4 1 1 1 1 1 1 1
Homoglutamine 1 1 1 1 1 1 1
Hydroxyphenoxyethylaminohydroxypropanol 1 16055 12198 1 1 1 1
Ibutilide 1 1 1 1 1 1 1
Ibutilide -7.76425 1 1 1 1 1 1 1
Idanpramine 1 1 1 1 1 1 1
Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) 1 1 1 1 1 1 1
Inumakilactone A glycoside -7.86025 1 1 1 1 1 1 1
Inumakilactone A glycoside -8.3377495 1 1 1 1 1 1 1
Ipazine 1 1 1 1 1 1 13240
Isodomoic acid A -5.9810004 1 1 1 1 1 1 1
Isoguanosine +2.8835 1 1 1 1 1 1 47220
Isopentenyl adenosine 1 1 1 1 1 1 1
isoxsuprine 18659 1 22170 1 24835 1 1
Istamycin C 11238 1 1 1 1 1 9984
I-Urobilin +11.865 1 1 14238 1 31156 1 1
I-Urobilin +8.77125 1 1 1 1 1 1 1
I-Urobilin +9.094 1 1 1 1 27254 1 71423
Ivermectin B1b 1 1 1 1 1 1 20101
Kaempferol 3,5,7-trimethyl ether 1 1 1 1 1 1 1
Kaempferol 3,5,7-trimethyl ether -6.0085 1 1 1 1 1 1 1
Kanakugiol 17931 1 1 14367 11944 1 18837
Kanamycin -7.76425 1 1 1 1 1 1 1
Kni 102 -9.23575 1 1 1 1 1 1 1
L-365260 -6.8895006 1 1 1 1 1 1 1
lambda Isostearic acid -14.18075 1 1 1 1 1 1 1
Lauroylcarnitine 6214 7573 1 1 1 1 1
L-Dopa 1 49239 1 1 25707 1 1
Lentiginosine +1.6305 1 44985 1 1 1 1 1
Leu Ala +5.353 1 1 42746 1 1 18467 1
L-gamma-glutamyl-L-isoleucine 10287 1 1 1 1 1 1
L-gamma-glutamyl-L-isoleucine +3.8785 1 1 42439 1 107397 1 1
L-glycyl-L-hydroxyproline 1 1 1 1 1 1 1
Lindenenone +1.35125 1 5551 1 1 1 1 12040
lithocholic acid sulfate +5.6832504 776739 313150 1 1 1 1 348418
L-O-Methylthreonine +1.01875 1 39886 39139 46364 1 1 1
Lonchocarpenin 1 1 1 1 1 1 1
Loroxanthin ester/ Loroxanthin dodecenoate -10.588 1 1 1 1 1 1 1
Lumichrome 1 1 1 1 1 1 1
Lumula 1 1 1 1 42985 1 1
Lupulone -9.66325 1 1 1 1 1 1 1
L-Urobilinogen +8.00525 1 1 1 1 1 1 1
Lusitanicoside 1 1 53353 1 1 36817 1
Lycorine 1 1 1 1 1 1 1
Lyngbyatoxin +5.92225 85228 1 1 1 108807 1 1
Lys Gly Arg 11953 8804 1 1 8211 1 1
Lys His 1 1 10722 1 1 1 1
Lys His Lys -7.76425 1 1 1 1 1 1 1
Lys Lys Lys +13.0252495 1 1 172872 183176 19984 1 1
Lys Met Lys 1 1 52352 1 1 1 1
Lysine +0.948 1 1 1 1 125048 57610 1
Lys-Nap-OH +1.6275 1 1 1 1 9234 1 1
Lys-Val-OH 1 1 1 1 1 1 1
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +4.07375 1 1 1 1 1 1 1
Maculosine -6.6380005 1 1 1 1 1 1 1
Malic acid 1 1 1 1 1 1 1
MC-6063 1 1 41333 1 1 1 1
Mecarbinzid 1 1 1 1 1 1 1
Mefruside 1 1 1 1 1 1 1
Mesobilirubinogen +11.68575 1 1 1 1 21916 1 22746
Mesobilirubinogen +9.18825 1 1 1 61301 634332 1 7713417
Met Asn His -7.684 1 1 1 1 1 1 1
Metamitron +3.6437502 136218 1 1 1 1 20034 1
Methylmethionine sulfonium salt +1.6495 40810 1 22568 1 1 1 1
Methylselenopyruvate 1 1 1 1 1 1 1
MGK 264 11292 1 1 1 28488 1 46374
Microlenin -7.5497503 1 1 1 1 1 1 1
MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26 1 1 1 1 1 1 16086
MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 1 1 13428 1 17327 1 1
Midodrine +1.40025 1 1 1 14411 1 1 15929
Midodrine +1.63325 1 9990 15659 1 1 1 6845
Midodrine -3.79725 1 1 1 1 1 1 1
Miserotoxin +0.96575004 17014 1 1 1 24116 1 40564
ML-236C 1 1 1 1 1 1 1
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 1 1 1 332137 14395 1 1
N(alpha)-Benzyloxycarbonyl-L-leucine +4.3232503 19527 1 1 17290 1 1 1
N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine 22445 1 1 1 1 1 1
N-[(diphenylmethoxy)acetyl]-Glutamine +4.945 1 14502 1 1 1 1 1
N6,N6,O-Tridemethylpuromycin-5'-phosphate 1 1 1 1 1 1 1
N-Acetylimidazole +1.0175 1 1 6520 1 1 1 1
N-Acetyl-L-2-amino-6-oxopimelate -1.61025 1 1 1 1 1 1 1
Nafoxidine +6.17575 26085 1 1 25538 1 1 1
Naphthyl-2-hydroxymethyl-succinyl CoA 1 1 1 1 1 1 1
N-Benzylformamide 1 1 35224 1 1 1 1
N-Benzyloxycarbonylglycine 1 1 1 1 1 1 1
N-Benzyloxycarbonylglycine -3.06875 1 1 1 1 1 1 1
n-Butyl-2-cyanoacrylate 1 1 1 1 1 1 1
n-Butylbenzene +10.38575 1 1 24033 108989 19184 1 1
N-Cyclohexylformamide +2.7629998 1 1 112199 1 13315 1 1
N-depyridomethyl-Indinavir 34929 1 1 1 11997 1 7992
Neoilludin A +6.127 1 1 1 1 1 41370 1
Neurodazine 1 1 1 1 1 1 1
Neurodazine -9.8785 1 1 1 1 1 1 1
N-heptanoyl-homoserine lactone +5.69275 1 1 1 1 1 1 1
Niridazole 1 1 1 1 1 1 1
N'-Nitrosoanabasine -9.5245 1 1 1 1 1 1 1
N-Nitrosodi-n-propylamine 1 1 1 1 1 1 10395
Nojirimycin 35903 41337 1 1 1 1 1
Norcodeine 1 1 1 1 1 1 1
Norselic acid E 1 1 1 7827 1 1 1
NSC 23766 17507 1 1 111367 1 1 1
N-stearoyl valine +13.3745 1 13689 1 16192 1 16219 1
N-tetradecanoyl-L-Homoserine lactone 1 1 1 1 1 1 5981
O-?-D-Xylosylzeatin 1 1 1 1 27261 1 1
Olanzapine -3.1675 1 1 1 1 1 1 1
Olomoucine +1.6377499 1 1 1 1 1 1 1
Onitin 1 1 1 1 1 1 1
ortho-Aminoazotoluene +4.1015 1 51562 1 1 1 17053 1
o-Veratraldehyde 1 1 1 1 1 1 1
PA(12:0/0:0) +3.831 1 1 1 1 1 1 1
PA(17:0/22:0) 1 1 1 1 31396 1 1
Paclobutrazol 1 1 1 1 1 1 1
Palmitoyl dopamine +8.312 1 1 1 26727 1 1 1
Pantetheine 7157 1 1 9080 44256 1 10147
Pantothenic Acid 1 1 1 1 1 1 1
para-Anisidine 1 22736 1 1 1 1 1
para-Benzoquinone dioxime -1.61925 1 1 1 1 1 1 1
para-Cresidine 1 1 1 1 1 1 1
para-Cresidine +3.2389998 1 22271 1 1 1 22876 1
para-Nitrosodiphenylamine 1 1 1 178150 85997 1 1
PE(19:0/0:0) +5.978 35702 14708 1 1 1 1 1
Pentacarboxyl porphyrinogen III +3.9445 21652 58097 83012 1 1 1 1
Pentobarbital 1 1 63090 1 58570 1 1
Pentosidine 1 1 1 1 1 1 1
Petasitenine 1 1 1 1 1 1 1
PG(13:0/22:0) +0.904 1 1 12040 1 1 1 1
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 8879 6674 1 1 1 1 1
PG(O-16:0/20:2(11Z,14Z)) +0.90250003 33255 1 1 1 19110 1 1
PG(O-18:0/18:3(6Z,9Z,12Z)) 1 1 1 1 1 1 1
Phe Phe 11546 1 1 1 96176 1 1
Phe Phe Glu 1 1 23274 1 1 1 13811
Phe Thr 1 1 1 1 1 1 1
Phenmedipham 1 1 50859 1 1 1 131849
Phenyl glucuronide -3.1825001 1 1 1 1 1 1 1
Phenylacetylglycine dimethylamide +2.9910002 1 19929 41085 24598 1 1 1
p-Hydroxyfelbamate 1 1 1 1 1 1 1
Phyllalbine +5.491 22757 1 16018 1 32010 1 1
Physoperuvine +5.1922503 1 21289 17900 1 9747 12734 1
PI(13:0/21:0) -7.76375 1 1 1 1 1 1 1
PI(22:4(7Z,10Z,13Z,16Z)/17:0) 18181 1 1 1 1 1 11138
Pivalic acid 1 82403 1 1 1 1 1
Pleurostyline +5.936 1 1 144753 1 32530 1 170463
Pleurostyline +6.09025 1 1 1 29942 1 1 1
Precorrin 6X 1 1 1 1 1 1 1
Prednicarbate 17782 1 1 8066 1 1 1
Pro Ala +1.4025 1 1 1 52674 1 1 55948
Pro Ala -1.61325 1 1 1 1 1 1 1
Pro Arg 1 1 1 1 16530 1 39414
Pro Arg +1.2925 1 1 21922 1 1 1 68982
Pro Met +3.7465 1 1 51243 1 1 1 34411
Pro Trp Phe 1 1 1 1 1 1 1
Pro Val 1 1 1 67903 1 1 1
Pro Val +1.4015 1 11147 1 1 17021 1 1
Pro Val +1.6525 1 1 1 1 77294 20607 1
Pro Val Val 1 7710 1 1 1 1 1
Proline betaine 1 114949 1 1 1 1 1
Propionylglycine +1.68025 1 1 47512 1 1 1 23607
Proscillaridin A -11.97275 1 1 1 1 1 1 1
Prosolanapyrone III 1 63383 1 1 26432 1 21343
PS(18:0/0:0) 43924 1 1 1 1 1 1
PS(22:0/22:0) 16988 12208 1 1 1 1 1
PS(O-16:0/0:0) 211556 1 1 65742 1 1 1
PS(O-20:0/17:2(9Z,12Z)) 1 1 1 1 1 10172 8548
PS(P-16:0/14:1(9Z)) 1 1 1 1 1 1 1
Pyrazosulfuron 1 1 1 1 1 1 1
Pyridostigmine 1 1 28164 1 1 1 15640
Pyrithiobac -4.1235 1 1 1 1 1 1 1
Quinamide Isopropylidene 1 35814 1 1 1 1 5556
Quinine Ethyl Carbonate 1 1 1 1 1 1 1
Resolvin D4 +5.6595006 83872 1 1 1 1 1 1
Retusoquinone 22551 24492 1 1 1 1 18040
Rubraflavone C 1 1 1 1 1 1 1
Ser Pro Pro 1 16778 1 1 1 1 1
Spectinomycin +1.0125 1 16666 18306 30428 1 1 1
Spenolimycin 1 1 17183 1 1 1 1
Stearamide 1 9176 1 1 1 1 1
Stypoltrione 211934 76035 1 1 1 1 1
SU 5416 1 31168 1 1 1 1 1
Swertianolin 1 1 1 1 1 1 1
Taurine +0.92499995 1 1 1 53115 333300 1 1
Taurochenodeoxycholic acid 3-sulfate 1 1 1 1 1 1 1
Tenuazonic acid 1 1 1 1 1 1 1
Terbacil +3.58725 1 1 1 1 1 1 1
Tetranor-PGE1 1 1 1 1 1 1 1
Thimerosal 1 1 1 1 1 1 1
Thiodiacetic acid -0.99825 1 1 1 1 1 1 1
Thromboxanoic acid skeleton 1 1 5735 1 1 1 11299
Tolcapone -3.95875 1 1 1 1 1 1 1
Totarol Acetate 8801 1 9119 1 7835 1 1
Trandolapril 1 1 1 1 86392 1 1
trans-2-Enoyl-OPC4-CoA 1 1 1 1 1 1 1
trans-2-Enoyl-OPC6-CoA 1 1 1 1 1 1 1
Triacetin +1.02 1 1 1 31154 1 1 33433
Tributyrin 1 1 1 1 1 78389 1
Trichostatin A 1 1 127136 1 1 1 32057
Trimeprazine sulfoxide +1.62375 1 16436 1 1 1 1 24634
Trimethylenetetraurea 1 57599 1 81496 1 1 1
Triphyllin A 1 1 1 1 1 1 1
Tuliposide A +1.3357499 1 1 1 14036 1 1 42188
Tussilagine +3.115 1 1 1 1 1 1 1
Tyr Tyr 1 1 1 1 1 1 1
U-75302 1 23978 18282 7688 1 1 1
URB602 1 1 1 10564 188545 1 2043842
Ursodeoxycholic acid 3-sulfate 1 1 1 1 39926 1 1
Val His Thr 1 12977 11685 25749 1 1 1
Val Leu -3.91775 1 1 1 1 1 1 1
Val Tyr 1 1 1 1 1 1 9913
Val Tyr +4.3762503 1 1 1 1 1 1 1
Valerianine +3.0942497 1 29768 1 1 1 1 15832
Valiolone -1.091 1 1 1 1 1 1 1
Valiolone -1.385 1 1 1 1 1 1 1
Velloquercetin 1 1 1 1 1 1 1
V-PYRRO/NO +1.6214999 1 1 27635 1 1 1 1
Westiellamide +7.419 19652 1 1 1 6917 1 1
YM-53601 +0.93525004 5988 1 1 41932 19519 1 1
zeleplon 1 1 1 1 1 1 1
(-)-5-oxo-1,2-campholide 1 30933 1 1 1 1 1
(-)-Kanshone A +10.676333 1 1 1 1 1 1 12664
(+)-7beta-Hydroxy-15-beyeren-19-oic acid 1 1 1 1 1 1 1
(+)-Eudesmin -5.7330003 1 1 1 1 1 1 1
(+)-Veraguensin -7.2526665 1 1 1 1 1 1 1
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.809667 1 1 1 1 1 1 1
(+/-)-6-Acetonyldihydrochelerythrine 1 1 1 1 1 1 24399
(±)-Ibuprofen 1 1 1 1 1 1 1
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate 1 1 1 1 1 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +11.009 79313 75720 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 7979
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.7833333 1 1 1 1 1 1 276756
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.709 1 1 1 1 1 1 1
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.3946667 1 1 1 1 1 1 1
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.163333 1 1 1 1 1 1 1
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.250667 1 1 1 1 1 1 1
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.588 1 1 1 1 1 1 1
(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate 1 1 1 1 1 1 1
(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate +5.1213336 1 1 1 1 1 1 1
(2S,5S)-trans-Carboxymethylproline 22010 61988 1 1 1 1 1
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid 50967 1 1 1 1 1 1
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate -1.6573334 1 1 1 1 1 1 1
(5-Phenyl-1,2,4-triazol-3-yl)urea +0.97900003 18414 1 1 1 1 27817 34180
(5-Phenyl-1,2,4-triazol-3-yl)urea -5.596667 1 1 1 1 1 1 1
(6S,9R)-Vomifoliol 1 5154 1 1 1 1 1
(9R,13R)-1a,1b-dihomo-jasmonic acid -9.66 1 1 1 1 1 1 1
(E)-2-(Methoxycarbonylmethyl)butenedioate -1.3876667 1 1 1 1 1 1 1
(E)-2-Butenyl-4-methyl-threonine +1.3983332 1 1 1 1 1 1 1
(E)-2-Butenyl-4-methyl-threonine +1.624 1 10641 1 1 1 1 1
(E)-3-methylglutaconic acid +1.3973335 1 1 1 1 1 7387 1
(R)-2,3-Dihydroxypropane-1-sulfonate -1.1296667 1 1 1 1 1 1 1
(R)-Indenestrol A 1 1 1 1 1 1 1
(S)-ATPA +3.2523334 1 1 1 1 1 1 1
(S)-b-amino-isobutyric acid 1 1 1 1 19887 1 1
?-Aminobutyryl-lysine 1 1 22328 12029 1 1 8821
?-Glutamyl-?-aminopropiononitrile 1 52708 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +1.717 1 1 1 1 1 1 1
1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol 1 1 14645 1 19574 1 1
1,2-Bis(chloromethoxy)ethane +0.83933336 1 1 1 1 1 1 1
1,3-Butadiene +3.592 10393 1 1 26155 1 1 40437
1,6-Dimethoxypyrene 1 1 1 1 1 1 1
1002.3997@3.4493332 1 1 1 1 1 1 1
1002.5523@8.309999 1 1 1 1 1 1 1
1015.2646@0.8899999 1 1 1 1 1 1 1
1017.2516@0.89066666 1 1 1 1 1 1 1
102.9593@0.83100003 1 1 1 1 1 1 1
1024.3813@3.4399998 1 1 1 1 17735 1 1
1025.264@0.89199996 1 1 1 1 1 1 1
1028.5819@9.230332 1 1 1 1 1 1 1
1041.2449@0.891 1 1 1 1 1 1 1
1053.2399@0.88966674 1 1 1 1 1 1 1
1057.2292@0.8893333 1 1 1 1 1 1 1
1061.2134@0.89166665 1 1 1 1 1 1 1
1067.6366@11.6640005 8437 1 1 1 1 1 1
1073.2283@0.89033335 1 1 1 1 1 1 1
1083.2375@0.88966674 1 1 1 1 1 1 1
1087.2325@0.889 1 1 1 1 1 1 1
1098.2181@0.8896666 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.3903337 1 1 1 1 1 1 1
11,12-dihydroxy stearic acid 1 38764 1 1 1 1 1
1109.0171@5.1150002 1 1 1 1 1 1 1
111.9055@0.889 1 1 1 1 1 1 1
1111.2166@0.8896666 1 1 1 1 1 1 1
1123.1976@0.889 1 1 1 1 1 1 1
1138.0428@1.7529999 1 1 1 1 1 1 1
1147.1917@0.8896666 1 1 1 1 1 1 1
1151.191@0.889 1 1 1 1 1 1 1
1156.1793@0.891 1 1 1 1 1 1 1
1161.1696@0.8886666 1 1 1 1 1 1 1
1162.175@0.89066666 1 1 1 1 1 1 1
1169.1613@0.89033335 1 1 1 1 1 1 1
1172.1548@0.8893333 1 1 1 1 1 1 1
1182.6349@6.9396667 1 1 1 1 1 1 1
1186.6678@6.9440002 1 1 1 1 1 1 1
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. 1 13274 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
1206.6256@6.9313335 1 1 1 1 1 1 1
1214.8245@10.587333 1 1 1 1 1 1 1
1214.8248@10.611333 1 1 1 1 16291 1 1
1218.8267@10.599334 1 1 1 1 1 1 1
1222.676@6.104666 1 1 1 1 1 1 1
1222.6771@6.0603333 1 1 1 1 1 1 1
1230.7961@10.587333 1 1 1 1 1 1 1
1234.5404@6.955 1 1 1 1 1 1 1
1238.57@9.131667 1 1 1 1 1 1 55809
1256.5214@6.956333 1 1 1 1 1 1 1
12-keto-10,11,14,15-tetrahydro-LTB4 1 1 17551 1 1 1 1
12-oxo-10Z-octadecenoic acid +10.398666 1 1 1 69047 1 1 1
12-oxo-10Z-octadecenoic acid +10.480332 1 1 1 89082 1 1 1
13,14-epoxy Fluprostenol Isopropyl Ester -8.229667 1 1 1 1 1 1 1
1305.8134@10.588 1 1 1 1 1 1 1
137.9567@0.76533335 1 1 1 1 1 1 1
13-Deoxytedanolide -9.167667 1 1 1 1 1 1 1
13Z-octadecenoic acid -13.301999 1 1 1 1 1 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester 1 1 1 1 1 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester -7.763334 1 1 1 1 1 1 1
153.8906@0.894 1 1 1 1 1 1 1
161.9843@0.82666665 1 1 1 1 1 1 1
1629.096@10.586 1 1 1 1 1 1 1
1651.0864@10.5876665 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide -10.588 1 1 1 1 1 1 1
18-hydroxy-9S,10R-epoxy-stearic acid 1 1 1 1 58420 1 1
199.9681@0.8373334 1 1 1 1 21252 1 1
19-hydroxy-Resolvin E1 1 1 1 10131 8308 1 1
19-methyl-heneicosanoic acid 1 1 1 1 1 1 22290
1-Amino-1-deoxy-scyllo-inositol 4-phosphate 1 1 1 1 1 25933 1
1-Amino-1-deoxy-scyllo-inositol 4-phosphate +1.0059999 1 1 1 1 1 1 7327
1-Aminocyclohexanecarboxylic acid +1.7743334 1 1 1 1 1 1 1
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.123 1 1 1 1 1 1 1
1-Nitro-5,6-dihydroxy-dihydronaphthalene +3.904 1 1 1 11254 8438 1 1
1-Tridecene-3,5,7,9,11-pentayne 1 1 1 1 1 1 21432
2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +6.956 1 1 1 1 1 1 1
2(?-D-Mannosyl)-D-glycerate 1 1 1 1 36314 1 1
2(3H)-Furanone +1.397 1 1 1 1 6371 1 1
2-(N-morpholino)ethanesulfonic acid -2.066 1 1 1 1 1 1 1
2-(N-morpholino)ethanesulfonic acid -2.6803334 1 1 1 1 1 1 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.2276664 154591 1 1 1 1 1 1
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.486 1 1 1 1 1 1 1
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose 1 1 1 1 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +3.991333 1 18531 15901 1 8443 1 1
2,4-Diamino-6-hydroxylaminotoluene +1.382 1 1 1 235138 1 1 1223228
2,4-Diaminoanisole 1 29903 46748 1 1 1 1
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +7.7899995 1 1 1 1 1 1 1
2,6-Dihydroxynicotinate 6903 1 1 1 1 1 1
2,6-Dimethoxyphenol +3.6943333 25188 1 1 1 1 1 16111
20?-Dihydroprednisolone 1 1 1 1 1 1 1
210.1029@3.6006668 1 1 1 1 1 1 1
24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol 1 1 1 1 1 1 1
24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol 1 1 23154 1 1 1 1
26,27-bisnor-22-dehydro-cholesterol 1 14916 13145 1 1 1 1
296.1739@4.1966667 1 1 1 1 1 1 1
2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one 1 1 1 5458 1 1 1
2-amino-14,16-dimethyloctadecan-3-ol 1 1 1 1 10121 1 11162
2-Amino-2-deoxyisochorismate +3.3806667 1 12922 1 1 1 1 1
2-amino-4'-hydroxy-Propiophenone +3.3716667 1 1 1 1 1 1 1
2-Amino-5-oxohexanoate -1.6156667 1 1 1 1 1 1 1
2-amino-8-oxo-9,10-epoxy-decanoic acid 1 35326 1 1 1 1 1
2-Chloro-3-oxoadipate -0.9786667 1 1 1 1 1 1 1
2-Dehydro-3-deoxy-L-rhamnonate -1.2393333 1 1 1 1 1 1 1
2-Deoxy-scyllo-inosamine 1 64628 1 33164 1 1 1
2'-Deoxyuridine -2.5096667 1 1 1 1 1 1 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.0676666 49001 1 1 1 1 1 1
2-Ethyltoluene 1 81071 1 1 1 18910 1
2-Formyloxymethylclavam 1 1 1 1 1 1 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.0816666 1 1 1 1 1 1 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.6303333 1 1 1 1 1 1 1
2-Hexynoic acid, 6-hydroxy- +0.92766666 1 1 1 200451 1 1 183192
2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +3.2593334 1 1 1 1 1 1 1
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate 1 1 1 1 1 1 1
2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone 1 1 28614 1 1 1 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.6163334 1 1 1 1 1 1 1
2-hydroxy-4- (methylthio) butyric acid 1 1 1 1 39768 1 1
2-hydroxy-decanedioic acid 1 1 1 11376 1 1 1
2-Hydroxyethinylestradiol 1 1 1 1 1 1 1
2-Hydroxyethinylestradiol +5.0263333 1 1 1 1 1 1 1
2-Indanone oxime 1 1 1 1 1 1 1
2-methyl-dodecanedioic acid 1 1 1 1 1 1 1
2-methyl-undecanoic acid 1 1 1 1 1 1 1
2-O-a-L-Fucopyranosyl-galactose 57577 22393 1 136693 1 1 1
2R-aminoheptanoic acid +1.54 140202 1 1 1 1 1 1
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +10.608666 1 1 1 1 34344 1 1
3,5-dichlorosalicylic acid 1 1 1 1 166216 1 1
3,6-Dideoxy-L-galactose 1 28283 1 1 1 1 1
3,7,12-Trioxochola-1,4-dien-24-oic Acid 6908 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.127 1 1 35377 1 1 1 29904
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.414666 1 1 1 1 12355 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.414333 1 1 1 1 178716 1 51927
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.418333 1 1 1 1 1 23270 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.1183333 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.404667 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -9.009 1 1 1 1 1 1 1
3?-Acetoxydeoxodihydrogedunin 1 1 1 1 1 1 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid 1 1 1 1 48097 1 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +7.488333 1 1 1 1 1 1 12571
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +8.414666 1 1 1 1 17175 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid 1 1 1 1 1 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.197333 1 1 1 1 1 1 13812
332.1734@4.818333 1 1 1 1 1 1 1
339.9448@0.83833337 1 1 1 1 25323 1 1
354.2409@10.615334 1 1 10683 1 1 1 1
3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid +6.3320003 1 1 1 169457 1 1 1
3-Aminopropanesulphonic Acid 1 1 1 1 1 1 1
3-Aza-A-homocholest-4a-en-4-one 1 1 31688 1 22575 1 1
3-Buten-1-amine +1.038 1 1 170646 1 1 1 1
3-Deazaneplanocin A +1.294 1 1 1 1 1 1 80010
3-Dimethylallyl-4-hydroxymandelic acid 1 1 1 1 30067 1 1
3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one 1 1 1 1 1 1 1
3-Hydroxy-2-methyl-1H-quinolin-4-one 1 1 35692 1 1 1 1
3-hydroxy-dodecanedioic acid 1 1 1 1 1 14243 1
3-hydroxy-dodecanedioic acid +6.2046666 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid -6.1946664 1 1 1 1 1 1 1
3''-Hydroxy-geranylhydroquinone 1 1 1 1 1 1 1
3-Isopropylcatechol +12.210334 1 19601 1 1 1 1 1
3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol 1 1 1 1 1 1 1
3-Methoxyestra-1,3,5(10),16-tetraene 1 1 1 1 1 1 41657
3-methyl-adipic acid -4.693333 1 1 1 1 1 1 1
3-Octanone 1 1 1 1 1 1 1
3-O-Methylrimiterol 1 1 1 1 1 1 1
3-Oxo-5?-chola-7,11-dien-24-oic Acid 1 1 1 1 1 16771 1
3-oxo-nonanoic acid +6.9079995 1 1 1 1 1 11006 1
3-oxo-tridecanoic acid 1 1 1 30318 1 1 49244
3-Phenylpropionaldoxim 1 1 1 1 1 1 1
4-(1-Ethyl-2-phenylbutyl)phenol 1 1 1 1 11820 1 1
4-(2-Aminophenyl)-2,4-dioxobutanoic acid 1 1 1 1 1 1 1
4,4'-dihydroxy-3,5-dimethoxydihydrostilbene 1 1 1 42746 1 1 1
4,4'-Methylenebis(2,6-di-tert-butylphenol) 1 1 1 1 1 1 1
4,5-didemethylsimmondsin 1 1 25831 1 1 1 1
4,7-dioxo-octanoic acid 1 1 1 1 1 1 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.5683334 1 1 1 1 1 1 14265
405.691@0.8936667 1 1 1 1 1 1 1
411.7271@0.8863333 1 1 1 1 1 1 1
417.672@0.89266664 1 1 1 1 1 1 1
428.7606@5.839 1 1 1 1 1 1 1
437.5056@6.7260003 1 1 1 67620 1 1 1
441.6852@0.8936667 1 1 1 1 1 1 1
442.757@5.602333 27972 1 14730 1 1 1 1
442.768@5.884333 26181 1 1 1 1 1 1
450.3177@12.812333 1 1 1 1 1 1 1
451.7727@5.5983334 146891 1 1 1 1 1 79313
467.6482@0.89100003 1 1 1 1 1 1 1
469.7252@0.887 1 1 1 1 1 1 1
472.7865@5.999334 1 1 1 1 1 1 1
486.7938@6.0593333 1 1 1 1 1 1 1
488.8094@6.329333 1 1 1 66849 1 1 1
4-Amino-2-nitrotoluene +1.3953333 1 1 1 16244 1 1 30844
4-Amino-7-chloroquinoline 1 1 1 1 1 1 1
4-Aminomethylindole +1.6236668 26390 1 1 1 1 1 1
4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate 1 1 1 1 1 1 29294
4-Dimethylamino-L-phenylalanine +1.671 1 1 1 1 1 1 1
4-Dimethylamino-L-phenylalanine +4.145 1 1 1 1 1 1 1
4E-Tridecenyl acetate 10694 1 1 1 10698 1 1
4-Heptyloxyphenol -9.597 1 1 1 1 1 1 1
4-hydroxy caproaldehyde 1 11323 1 1 1 1 1
4-hydroxy caproaldehyde +8.423 1 1 1 1 18453 16924 1
4-hydroxy-2-oxo-Heptanedioic acid -3.1073334 1 1 1 1 1 1 1
4-Hydroxy-2-quinolone +4.4979997 1 34185 1 1 1 26243 1
4-Hydroxycinnamic acid +1.4 1 1 1 14490 1 1 1
4-Hydroxycinnamic acid +9.474999 28859 1 1 1 1 1 1
4'-Hydroxyminoxidil 1 35941 1 1 1 1 17976
4-Hydroxyphenyllactic acid +1.032 1 1 1 1 1 1 1
4-Isopropylbenzoic acid 1 22488 1 1 1 1 1
4-Methoxytyramine 1 1 1 23871 1 1 1
4-Methylaminobutyrate 1 1 1 1 1 1 34796
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) 1 1 1 1 20825 1 133802
4-Oxovalproic acid +1.243 1 1 1 1 1 1 38900
4-Oxovalproic acid +4.372667 1 1 1 1 1 21253 1
4-Pentenoic acid, 3-oxo- 1 1 1 1 1 1 1
4-Prenylresveratrol 1 1 1 6421 1 1 1
4-Sulfobenzoate 1 1 1 1 1 1 1
5,4'-Dihydroxy-7'-methoxy-8-methylflavan -7.382666 1 1 1 1 1 1 1
5,6,7,8-Tetrahydro-2-naphthol 1 19392 18195 1 1 1 1
501.9251@0.8293333 1 1 1 1 1 1 1
512.6302@0.894 1 1 1 1 1 1 1
521.699@0.88233334 1 1 1 1 1 1 1
525.828@6.146666 1 1 1 1 1 1 1
533.2194@10.589667 1 1 1 1 1 1 1
543.6108@0.90133333 1 1 1 1 1 1 1
543.6417@0.8886666 1 1 1 1 1 1 1
557.843@6.5983334 1 1 1 1 1 1 1
569.6288@0.885 1 1 1 1 1 1 1
574.8363@5.9570003 24492 1 1 1 1 1 1
579.6577@0.88299996 1 1 1 1 1 1 1
581.6751@0.89400005 1 1 1 1 12767 1 1
585.643@0.8830001 1 1 1 1 1 1 1
591.6827@0.88233334 1 1 1 1 1 1 1
592.3247@9.242667 1 1 1 1 1 1 1
593.6797@0.88299996 1 1 1 1 1 1 1
5a-Dihydrotestosterone sulfate 1 1 26352 1 25226 1 1
5a-Dihydrotestosterone sulfate -6.7413335 1 1 1 1 1 1 1
5-aminosalicyluric acid +1.6206666 1 1 1 1 1 1 1
5beta-Chola-3,8(14),11-trien-24-oic Acid 1 1 1 1 1 1 71014
5b-Pregnanediol 1 1 1 1 1 1 1
5-Cholestene-3?,7?,12?,25,26-pentol -10.6710005 1 1 1 1 1 1 1
5-Hydroxydopamine +1.62 1 1 1 1 1 1 1
5-Hydroxymethyl-2-furaldehyde +0.9756667 1 16242 1 1 10580 1 1
5-Methyldeoxycytidine +1.1626667 1 1 16234 1 1 1 14499
5-Oxoavermectin ''1b'' aglycone -9.084332 1 1 1 1 1 1 1
5'-S-Methyl-5'-thioinosine 1 1 1 1 8832 1 1
5-trans U-44069 +12.750333 1 1 1 11481 1 1 1
6-(alpha-D-Glucosaminyl)-1D-myo-inositol 51649 1 1 100969 1 1 1
6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.3983334 23694 1 1 1 1 19112 1
6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.618 1 1 1 1 1 1 1
600.7011@6.726667 1 1 1 199473 1 1 1
608.5484@0.89133334 1 1 1 1 1 1 1
620.7108@6.3133335 1 1 1 1 1 1 38606
629.7175@6.7973332 1 1 1 181401 1 1 1
631.5383@0.89266664 1 1 1 1 1 1 1
643.5183@0.89166665 1 1 1 1 1 1 1
647.5497@0.89066666 1 1 1 1 1 1 1
647.6446@0.88199997 1 1 1 1 1 1 1
648.7186@6.3996673 34677 1 1 1 1 1 1
650.7309@6.389667 87030 1 1 1 1 1 1
665.4062@6.425667 104926 1 1 1 1 1 1
680.0821@6.4593334 116451 1 1 1 1 1 1
688.4987@0.89066666 1 1 1 1 1 1 1
692.7442@6.539 57943 1 1 1 1 1 1
694.7576@6.4933333 114002 1 1 1 1 1 1
6-Acetyl-D-glucose 1 1 1 1 1 1 12333
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate 1 1 1 1 1 1 1
6-Benzylaminopurine +3.7703335 1 1 1 1 1 1 1
6-nonenal 1 16125 1 1 1 1 1
7,8-Dihydro-14-hydroxynormorphine 1 1 1 1 1 1 1
7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid 1 1 1 1 1 1 1
707.4965@0.89166665 1 1 1 1 1 1 1
724.1085@6.556667 103301 1 1 1 1 1 1
738.7834@6.589667 85578 1 1 1 1 1 1
749.6842@0.90166664 1 1 1 1 1 1 1
765.4414@0.89166665 1 1 1 1 1 1 1
765.4592@0.89133334 1 1 1 1 1 1 1
781.4318@0.891 1 1 1 1 1 1 1
7-Deoxyloganate 1 1 1 1 1 1 1
7-Octenoic acid, 5-oxo- 1 1 1 51896 1 1 1
8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one 1 1 1 1 1 1 1
8?-Hydroxycarapin, 3,8-Hemiacetal 1 1 1 1 1 1 1
81.9905@0.8406666 1 1 1 1 1 1 1
835.3939@0.88966674 1 1 1 1 1 1 1
841.3858@0.8923333 1 1 1 1 1 1 1
845.6395@13.7196665 1 1 1 1 1 1 1
892.3549@0.88899994 1 1 1 1 1 1 1
8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) 1 1 23952 1 1 1 1
8E,10E-Pentadecadienyl acetate 1 1 1 54922 1 1 95818
8-methylcaffeine 1 1 9923 1 1 1 8706
8Z-heptadecenoic acid +1.0853332 1 1 1 1 1 1 129537
9,10-epoxy-13-hydroxy-11-octadecenoic acid 1 1 1 1 1 1 1
9,14-dihydroxy-octadecanoic acid 1 1 1 1 1 1 1
954.5614@14.156001 6536 1 1 1 1 1 1
965.3514@0.89000005 1 1 1 1 1 1 1
972.8486@0.89166665 1 1 1 1 1 1 1
975.8183@0.89133334 1 1 1 1 1 1 1
979.8242@0.8916667 1 1 1 1 1 1 1
986.806@0.891 1 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid 1 1 1 1 1 1 13831
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.735001 1 1 1 1 35996 1 1
9-Hydroxyrisperidone -7.1316667 1 1 1 1 1 1 1
Abacavir +1.3986667 1 1 1 1 7667 1 1
Acetic acid 1 1 1 1 1 1 1
Acetyl Podocarpic Acid Anhydride 1 1 1 1 1 1 1
Acetylblasticidin S 1 1 1 1 1 1 1
Ac-Tyr-OEt +4.726 13437 1 18195 1 1 1 1
Agaritine +1.6316667 1 1 1 8515 1 1 1
Agomelatine 1 1 34009 1 1 1 1
ajugalactone -7.722 1 1 1 1 1 1 1
Ala Lys Cys 1 1 1 1 1 1 1
Ala Phe Ala 1 1 1 1 1 1 1
Ala Pro Asn 1 1 1 12541 1 1 38327
Ala Ser Val +1.626 1 1 1 1 1 1 7996
Ala Thr Phe 1 1 1 1 1 1 1
Aldoifosfamide 1 1 1 1 1 1 1
Alfentanil -7.187 1 1 1 1 1 1 1
Allantoate 1 28685 1 1 6149 11620 1
allopurinol +2.8923333 1 1 1 1 1 1 1
Allyxycarb 11430 1 1 1 8540 1 1
alpha-Allokainic acid +1.5193334 1 1 1 1 1 1 1
alpha-Amylcinnamaldehyde +5.6143336 1 1 1 1 1 1 1
Alpinine +6.1286664 1 1 1 14168 1 1 18492
AMPA +0.974 1 1 134093 32109 1 1 1
Anatoxin a(s) 1 1 1 1 1 1 1
Angolensic Acid, Methyl Ester 11297 1 1 1 1 1 1
Anhalonidine +3.1333332 1 1 1 1 1 1 1
A-Norpregn-3(5)-ene-2,20-dione 25417 1 1 1 1 1 1
Anthanthrene 1 1 1 1 1 1 1
Arbutin -1.616 1 1 1 1 1 1 1
Arbutin -4.1083336 1 1 1 1 1 1 1
Arg Arg Glu 1 1 1 10796 1 1 1
Arg Cys Tyr -7.207333 1 1 1 1 1 1 1
Arg Gly 1 1 35436 1 1 1 1
Arg Lys Gln -9.059667 1 1 1 1 1 1 1
Arg Phe His 1 1 1 1 1 1 1
Argyrolobine +3.8693333 1 6591 6590 1 1 1 1
Argyrolobine -5.8046665 1 1 1 1 1 1 1
Asn Ala Cys +1.6563333 1 13514 1 55463 1 1 1
Asn His Ile -4.7473335 1 1 1 1 1 1 1
Asp Ile Val +11.796666 1 5689 1 1 1 1 1
Aspidinol -6.6270003 1 1 1 1 1 1 1
Aspulvinone H -7.791 1 1 1 1 1 1 1
Auramine 1 1 1 1 1 1 1
Azafenidin +13.650666 1 1 8339 9241 1 1 1
Baptifoline -5.792333 1 1 1 1 1 1 1
Bestatin +5.8190002 12619 1 1 1 1 1 1
Bestatin +5.8783336 1 1 1 1 1 1 1
beta-D-Galactosyl-(1-4)-L-rhamnose 1 1 1 57774 1 1 1
b-Glucose -1.0226667 1 1 1 1 1 1 1
Binapacryl +1.3986667 14891 6232 1 1 1 24988 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.6223335 1 1 1 1 1 1 13442
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.4296665 29864 1 59230 1 1 1 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +8.002999 9036 1 1 1 1 1 12710
B-Octylglucoside +7.479666 1 14179 1 1 1 7105 1
BQ 485 1 6836 1 1 1 1 1
Butenachlor 1 1 1 1 1 1 1
Butopyronoxyl +5.200667 1 146535 1 1 1 1 19250
Butopyronoxyl +5.6206665 1 1 1 18953 1 1 1
C10 H10 Cl2 N2 S4 1 1 1 1 1 1 1
C10 H10 N6 +1.9386667 1 1 1 24301 23555 1 1
C10 H11 N5 +3.914667 1 1 1 1 1 1 1
C10 H14 N4 O3 +1.6626667 139615 1 1 1 1 1 1
C10 H2 N3 O5 S2 -1.2113334 1 1 1 1 1 1 1
C10 H29 Cl N11 O 1 10829 1 1 1 1 1
C10 H9 N5 +1.2603334 1 1 1 1 1 1 1
C10 N2 S2 1 1 1 1 44172 1 1
C10 O2 S2 1 1 1 1 1 1 1
C11 H16 N9 O 1 1 23150 1 1 1 1
C11 H17 N2 S 1 1 1 1 1 1 1
C11 H20 N5 O3 1 1 1 1 1 1 1
C11 H20 S2 1 11965 12048 1 1 1 1
C11 H21 Cl O3 S2 1 1 1 1 1 1 1
C11 H22 N2 O2 1 31541 34043 1 1 1 1
C11 H3 Cl N O2 S 1 1 1 1 1 1 1
C12 H Cl N3 O8 S5 1 1 1 1 1 1 1
C12 H Cl3 N O2 S5 1 1 1 135460 1 1 1
C12 H Cl3 O14 S4 1 1 1 18173 1 1 1
C12 H Cl3 O6 S4 1 1 1 1 1 1 1
C12 H12 N O3 8573 1 1 1 1 1 21193
C12 H13 N2 O 1 1 1 1 1 1 1
C12 H13 N2 O2 1 1 1 1 1 1 1
C12 H18 O8 1 1 1 116178 1 1 5066
C12 H20 O9 12146 1 1 1 1 1 11980
C12 H24 O8 +3.6556666 17476 1 1 1 98366 1 1
C12 H30 N4 O S2 1 1 1 1 1 1 1
C12 H4 N O8 S5 1 1 1 1 1 1 1
C13 H2 N O6 S5 1 1 1 1 1 1 1
C13 H22 N4 O +5.903 1 1 25105 1 1 1 10321
C13 H23 N S2 1 28023 1 1 1 1 1
C13 H24 O5 1 1 1 1 1 1 10894
C13 H26 N10 S2 1 1 28185 1 1 1 1
C13 H26 N3 O11 1 1 1 1 1 1 1
C13 H26 O3 S2 1 1 1 1 1 1 1
C13 H27 Cl N3 O11 1 1 1 1 1 1 1
C13 H27 Cl N3 O11 -1.5993333 1 1 1 1 1 1 1
C13 H28 N11 1 1 1 11959 1 1 1
C13 H3 Cl N2 O5 S 1 1 1 1 1 1 1
C13 H38 N9 O9 +5.987667 1 1 1 39760 1 1 1
C14 H Cl O13 1 1 1 74389 1 70530 1
C14 H11 1 20267 1 1 1 1 1
C14 H13 N12 1 1 1 1 5975 1 1
C14 H20 N2 O6 1 1 1 1 1 1 1
C14 H23 N O2 S 1 7330 1 1 1 1 1
C14 H29 N11 O4 +6.570667 1 1 9151 1 1 1 1
C14 O11 S4 1 1 1 12135 14421 1 1
C15 H N2 O12 S 37892 1 1 1 1 1 1
C15 H14 N2 O18 S 138970 1 1 175692 1 1 1
C15 H21 Cl N16 O 1 1 1 1 1 1 1
C15 H29 Cl O12 1 1 1 1 1 1 1
C15 H36 N15 O6 2622864 1 1 1 1 1 1
C16 H Cl3 O18 S 1 1 29744 1 1 1 1
C16 H13 N2 O2 1 1 1 1 1 1 1
C16 H17 N4 O8 1 1 1 1 1 1 1
C16 H26 N14 O3 1 1 1 1 1 1 1
C16 H3 Cl N2 O9 S5 1 1 1 1 1 1 1
C16 H6 O14 S 246778 1 1 1 1 1 1
C17 H Cl3 N3 O6 S5 1 1 1 1 1 1 1
C17 H13 N5 O 1 1 1 1 15833 1 34604
C17 H36 O3 +12.669999 1 1 1 37394 1 1 5462
C17 H38 Cl2 N23 20326 1 1 1 1 1 1
C17 H44 N13 O9 1 1 1 9274 1 1 1
C17 H47 N12 O11 1 1 1 1 849360 1 661600
C17 H47 N14 O9 1 1 1 1 1 1 1
C17 H5 Cl3 N O2 S3 1 1 27778 1 1 1 1
C17 H9 N2 O S 1 1 1 1 1 1 1
C18 H Cl3 N3 O13 S5 14566 1 13086 1 1 1 1
C18 H10 N3 O6 S2 1 1 1 1 1 1 1
C18 H19 N13 1 1 1 1 1 1 1
C18 H29 N3 O3 1 13440 44167 1 1 1 1
C18 H34 N3 O13 1 1 1 1 1 1 1
C18 H37 N8 O 1 1 12589 1 1 1 1
C18 H4 N O2 S3 1 1 1 1 1 1 1
C19 H Cl N2 O7 S5 1 1 1 1 1 1 1
C19 H19 Cl N O3 S3 1 6271 1 1 1 1 1
C19 H25 N2 S 1 1 1 1 1 1 1
C19 H31 N15 7146 1 1 8127 1 1 1
C19 H39 Cl N4 O3 S4 1 1 1 1 1 1 1
C19 H5 O7 66921 1 22133 1 1 1 14436
C19 N2 O7 S5 1 1 7180 1 1 1 1
C20 H12 N12 O14 1 1 22605 107637 1 1 1
C20 H13 N8 O16 82397 1 1 1 1 1 1
C20 H26 N S 1 1 1 1 1 1 1
C20 H38 N3 O11 S3 1 1 1 1 1 1 1
C20 H41 N8 O2 1 1 9713 1 1 1 1
C20 H45 N5 O11 51955 1 1 1 1 1 1
C20 H47 N8 O11 47911 1 1 1 1 1 1
C20 O20 S 1 1 1 1 1 1 1
C21 H Cl3 N O9 S5 1 1 1 1 1 1 1
C21 H28 N18 O4 -10.396667 1 1 1 1 1 1 1
C21 H33 N14 11186 20391 1 1 1 1 1
C21 H37 Cl N10 O12 1 1 1 1 1 1 1
C21 H38 N2 O6 1 1 1 1 1 1 1
C21 H39 Cl N20 S 1 1 1 1 15038 1 16305
C22 H N O24 29533 1 1 1 1 1 1
C22 H16 N2 O6 S5 1 1 1 1 1 1 1
C22 H27 N15 O2 1 1 1 1 1 1 1
C22 H3 O21 S 15062 1 1 64679 1 1 1
C22 H42 Cl N3 S2 43381 1 1 1 1 1 1
C22 H43 N O4 1 16441 1 1 1 1 1
C22 H45 N8 O3 1 1 1 1 1 1 1
C22 H47 Cl N4 S2 1 1 1 318518 1 1 38845
C22 H48 N3 O2 S2 -13.110333 1 1 1 1 1 1 1
C22 H52 N6 O S4 24869 1 1 1 1 1 1
C23 H N2 O22 1 1 14138 61295 1 1 1
C23 H29 Cl O 1 1 1 1 1 1 1
C23 H32 +9.891 1 1 1 1 1 1 25776
C23 H52 N4 O12 1 1 1 21353 1 1 1
C23 H52 N7 O3 S5 1 1 1 1 1 1 37316
C23 H54 N6 O21 S 1 1 1 1 1 1 1
C24 H27 N10 O +7.1660004 1 1 1 1 1 1 1
C24 H43 N16 O4 22766 1 1 1 1 1 1
C24 H44 O18 +3.3333333 1 1 124251 1 1 1 1
C25 H28 N23 O7 1 1 1 1 1 1 1
C25 H44 Cl2 N O S 1 1 1 1 1 1 1
C25 H51 N8 O3 +11.442666 1 1 1 1 9189 1 1
C25 H59 Cl2 N12 O19 1 1 1 1 1 1 1
C26 H25 N11 O3 1 1 1 1 1 1 1
C26 H27 N11 O4 -8.31 1 1 1 1 1 1 1
C26 H36 N20 O11 1 1 1 1 5729 1 1
C26 H44 N7 O14 1 1 9836 1 1 1 1
C27 H2 O18 S 1 1 16352 70492 1 1 1
C27 H38 Cl O S3 1 1 1 1 1 1 1
C27 H40 N4 O 1 1 1 1 1 1 5156
C27 H48 N9 O11 1 1 59123 1 1 1 1
C27 H55 N30 O3 9778 1 1 67534 1 1 1
C27 H55 N8 O4 1 1 5744 1 1 1 1
C28 H14 N14 O11 29332 1 1 1 1 1 1
C28 H19 N12 O2 1 1 1 1 9181 1 1
C28 H47 Cl N O S 1 1 1 1 1 1 1
C29 H12 N5 O7 S2 1 1 1 1 1 1 1
C29 H24 N4 O2 1 1 1 1 1 1 1
C29 H28 Cl2 N4 O -9.690333 1 1 1 1 1 1 1
C29 H38 N13 O3 152849 1 1 1 1 1 1
C29 H45 N2 S 1 1 1 1 12435 1 1
C29 H53 N12 6376 1 1 1 1 1 1
C3 H11 N4 O S 1 1 1 1 1 1 1
C3 H2 Cl2 N2 O S4 37879 50262 1 1 1 34538 1
C3 H3 N O4 S 1 1 1 1 48820 1 1
C3 H4 Cl2 S3 1 1 353314 1 358351 1 1
C3 H5 N 58771 1 1 115454 1 1 168316
C30 H23 N5 1 1 1 1 15339 1 6921
C30 H25 1 1 1 1 1 1 1
C30 H25 Cl N4 1 1 1 1 1 1 1
C30 H28 N4 O4 1 1 1 1 1 1 1
C30 H44 N4 O4 1 1 1 1 1 1 1
C30 H54 O23 1 1 1 1 28705 1 1
C30 H54 O23 -3.1556666 1 1 1 1 1 1 1
C31 H24 Cl N O30 S -0.69733334 1 1 1 1 1 1 1
C31 H37 N28 O2 1 14372 1 1 1 1 1
C31 H44 N5 O4 1 1 1 1 1 1 1
C31 H67 Cl2 N11 O S 1 1 1 1 1 1 1
C32 H13 N7 O29 1 1 1 1 1 1 1
C32 H34 N5 O3 1 1 1 1 1 1 1
C32 H38 N11 O4 1 1 1 1 1 1 51167
C32 H40 N4 O4 1 1 1 1 1 1 95317
C32 H42 N11 O2 1 1 1 1 1 1 1
C32 H44 Cl3 N26 O5 1 1 1 1 1 1 1
C32 H61 N15 O2 1 1 1 1 1 1 1
C32 H62 N3 O18 S2 1 1 1 1 1 1 1
C32 H68 N3 O19 1 1 1 1 1 1 1
C32 H71 N11 S5 1 1 1 1 1 1 1
C33 H40 N7 O S3 1 1 1 1 31390 1 61398
C33 H43 Cl O11 S 1 1 1 1 1 1 1
C34 H45 N13 1 1 1 1 1 1 1
C34 H47 Cl N4 O S2 1 1 1 1 1 1 1
C34 H73 N4 1 1 1 1 1 1 1
C35 H38 N8 O4 10080 1 1 1 1 1 1
C35 H44 N O8 1 1 1 1 1 1 78715
C35 H63 N7 O10 S 1 1 1 1 1 1 1
C36 H49 N2 O2 S3 1 1 1 1 7875 1 21258
C36 H58 N27 1 1 1 1 1 1 1
C36 H63 N5 O S 8634 1 1 1 1 1 1
C36 H69 Cl N6 O4 S 1 1 1 1 1 1 1
C36 H75 Cl2 N5 S 1 1 1 1 1 1 1
C38 H52 Cl N17 O4 S3 1 1 1 1 1 1 1
C38 H76 Cl N 1 1 1 1 1 1 1
C39 H68 N9 O13 1 1 1 1 1 1 1
C39 H80 Cl N6 1 1 1 1 1 1 1
C39 H83 Cl2 N4 O S3 1 1 1 1 1 1 1
C39 H84 N6 O2 S3 1 1 1 1 1 1 1
C4 H12 N3 O3 1 1 1 1 1 1 1
C4 H13 N2 O S 1 1 1 258737 1 1 1
C4 H4 N O7 S2 1 1 1 1 16747 1 1
C4 H6 O2 S 1 1 1 1 1 1 1
C4 H7 N5 O2 S3 1 1 1 1 94884 1 1
C40 H40 N O3 S2 1 1 1 1 26819 1 14749
C40 H74 N14 O14 1 1 1 1 1 1 1
C40 H83 N3 O S 1 1 1 1 1 1 1
C41 H37 N4 O2 S 1 1 1 1 14187 1 1
C41 H70 N13 O3 1 1 1 1 10869 1 1
C41 H70 N19 O4 1 1 1 1 1 1 1
C42 H30 N10 1 1 1 1 1 1 1
C42 H42 N3 4295542 1 1 1 1 1 1
C42 H69 Cl2 N6 S3 1 1 1 1 1 1 1
C43 H50 Cl N13 O4 S 1 1 1 1 1 1 1
C43 H79 Cl N5 O4 1 1 1 1 1 1 1
C44 H24 Cl N3 1 1 1 1 1 1 1
C44 H36 N7 O 1 1 1 1 1 1 1
C44 H64 Cl N5 O2 S 1 1 1 1 1 1 1
C44 H67 O 1 1 1 1 1 1 1
C44 H84 N3 O2 S3 1 1 1 1 138845 1 1
C44 H93 N2 O2 1 1 1 1 1 1 1
C45 H80 N6 O S5 1 1 1 1 13783 1 1
C45 H82 O2 S2 -14.086667 1 1 1 1 1 1 1
C46 H16 N O2 1 1 1 1 1 1 1
C49 H49 N6 O7 1 1 1 1 1 1 1
C49 H65 N9 O2 1 1 1 1 63766 1 1
C49 H76 N4 O6 1 1 1 1 296596 1 1
C5 H Cl3 O2 S5 1 1 1 1 1 1 1
C5 H10 Cl2 N2 O2 S5 1 1 1 149481 1 1 1
C5 H16 Cl2 N6 1 1 1 1 1 1 1
C5 H17 Cl N5 O3 S 1 1 1 1 1 1 1
C5 H6 Cl2 N O3 S2 1 1 1 1 1 1 1
C5 H7 O3 S 1 1 1 1 1 1 56650
C5 H8 N O2 1 1 1 1 1 1 1
C51 H60 N17 O 1 1 1 1 6903 1 1
C52 H60 N4 O S4 1 1 1 1 1 1 1
C52 H66 N2 S2 1 1 1 1 21903 1 1
C56 H113 N5 O2 S3 1 1 1 1 1 1 1
C59 H116 O4 S3 1 1 1 1 1 1 1
C6 Cl2 N S2 1 1 1 1 1 1 1
C6 H Cl3 O S5 1 1 1 1 1 1 1
C6 H12 Cl2 N O6 S5 69325 1 1 1 68182 1 1
C6 H12 N4 S 1 1 1 43564 1 1 10162
C6 H14 O4 +2.2046669 1 1 1 1 23764 1 1
C6 H15 N5 S 27550 1 1 1 50241 1 1
C6 H2 Cl2 S5 1 1 1 35521 1 1 1
C-6 NBD Ceramide 48126 1 1 1 1 1 1
C7 H11 N O 1 118465 1 1 1 1 1
C7 H12 N5 O 1 1 67876 1 15500 1 22189
C7 H12 N7 +3.154 46795 1 1 1 1 1 69922
C7 H16 N2 1 1 1 1 125550 1 1
C7 H2 Cl2 N O5 S2 1 1 1 1 1 1 1
C7 H3 Cl N6 O4 S3 1 1 83999 1 1 86305 1
C7 H9 N O2 1 1 122170 1 1 1 1
C8 H11 N O4 +2.0923336 1 1 1 1 1 1 1
C8 H17 Cl N5 O3 1 1 9946 1 10280 1 1
C8 H17 N O5 1 1 1 1 1 1 1
C8 H22 N3 O2 S3 1 9375 1 1 1 1 1
C8 H23 Cl N8 O2 1 17332 54973 1 1 1 1
C8 H23 N4 O S2 1 1 104253 1 1 1 1
C8 H3 N S3 1 1 1 1 1 1 1
C8 H5 Cl3 O11 1 1 1 1 1 1 1
C9 H Cl3 N O9 S5 1 1 1 1 1 1 1
C9 H13 Cl N2 O3 1 1 1 1 1 1 1
C9 H14 N4 O2 +1.7486666 1 20243 45353 1 1 1 1
C9 H15 N5 O S 1 1 1 1 1 1 1
C9 H18 N11 O 1 1 1 1 1 1 1
C9 H21 Cl N O S2 1 16347 1 1 1 1 1
C9 H21 N O3 +1.4616666 53325 33354 1 1 1 1 1
C9 H25 Cl N9 O2 1 1 1 1 1 1 1
C9 H3 Cl3 N O9 S5 20807 1 1 22227 1 1 1
C9 H4 O10 S5 1 1 1 1 1 1 1
C9 H6 Cl2 N O3 1 1 1 1 1 1 1
Caffeate 1 1 1 1 1 1 1
Caffeine 1 1 1 1 1 1 1
Cannabidiolic acid 25220 1 11887 1 1 1 1
Caohuoside D 1 1 1 1 1 1 1
Capryloylglycine +3.4616668 1 1 1 1 1 1 1
Carpipramine +6.338333 782852 1 1 1 1 1 209850
Carteolol 55453 1 23899 1 1 1 1
Cassaidine +7.545667 20439 1 1 19349 1 1 1
CAY10594 -6.3613334 1 1 1 1 1 1 1
Cephalostatin 1 1 1 1 1 6399 1 1
Chloral hydrate 1 1 1 1 1 1 1
Chlordecone 1 1 1 1 1 1 1
Chlorhexidine 1 1 1 1 1 1 1
Cholic acid glucuronide +6.947333 21965 1 1 1 1 1 1
Cichorine 1 1 1 1 1 1 1
Cimicifugoside 1 1 1 1 1 1 1
cis-Caryophyllene 1 1 1 1 1 1 49485
cis-Caryophyllene +10.475666 1 56751 1 440399 1 1 1
cis-Zeatin +2.7300003 1 1 1 1 845871 1 1
cis-Zeatin +3.3613331 1 1 1 1 1 1 1
Citrus Red No.2 +1.3973333 1 1 1 34200 1 1 1
Cocaine 1 1 1 1 1 1 1
Copalliferol B 1 1 1 1 1 1 1
Cordycepin 1 1 1 1 14830 1 1
Coroglaucigenin-3-o-alpha-L-rhamnopyranoside 55985 1 1 1 1 1 1
CPA(18:1(9Z)) 49104 1 1 1 1 1 1
Crenatine A -7.0230002 1 1 1 1 1 1 1
Cyclamin 1 1 1 1 6012 1 43309
Cycleanine 1 1 1 1 1 1 90171
Cycleanine +8.301 1 1 1 1 1 1 89166
Cycluron 1 1 56822 1 33496 1 1
Cymoxanil -1.3706666 1 1 1 1 1 1 1
Cys Tyr 1 1 1 1 1 1 1
Cytosine +1.3966666 1 1 1 1 1 1 1
Cytosine +1.6193334 1 1 1 1 1 9010 1
D-?-Hydroxyglutaric acid 1 1 106715 1 1 90122 1
D-Alanyl-D-serine 1 28003 1 1 1 1 32815
Darlingine 1 1 28802 1 1 1 11272
D-Camphorsulfonate 1 26319 1 1 1 17394 1
Dehydronimodipine -10.912666 1 1 1 1 1 1 1
Demethylsulochrin 1 1 1 1 1 1 1
D-erythro-Sphingosine C-15 1 1 1 1 1 1 1
desethyletomidate 1 1 82220 1 1 1 1
Desmethyl fluvoxamine 1 1 1 1 1 1 1
Desmethyldescarbamoylnovobiocin 1 1 1 1 1 1 1
Desmethylloperamide 1 1 1 1 1 1 1
Desmethylondansetron 27160 1 33441 1 1 1 230889
Desmethylpirenzepine +6.389 1 1 1 1 12457 1 1
D-Galacturonolactone 1 1 1 1 1 1 1
D-Glutamine 1 36231 1 1 1 1 1
Dibenzo[e,l]pyrene 1 1 1 1 1 1 1
DIBOA +3.701 1 45837 1 1 1 1 1
Diethyl Oxalpropionate 1 1 22538 1 1 1 1
Diethylcarbamazine 1 35872 24889 1 1 1 1
Diethylene glycol +1.6293334 1 1 1 1 1 1 1
digitogenin 1 1 1 1 1 1 1
Dihydrolysergic acid amide -8.835 1 1 1 1 1 1 1
Dihydromacarpine 1 1 1 1 1 1 1
Dihydroxycarteolol M2 +3.8596668 1 1 25746 1 1 1 1
Dihydroxycarteolol M2 +5.799 1 1 1 1 1 1 75031
Diisobutyl phthalate +10.996666 1 1 1 1 1 5404 1
Diisobutyl phthalate -8.981 1 1 1 1 1 1 1
Diisopropyl phosphate +1.3920001 1 1 1 1 1 1 14466
Dillenetin 3,7-diglucoside 1 1 1 7170 1 1 1
Dimepiperate 1 1 1 1 1 1 1
Dinex 1 28114 1 1 1 1 1
Dinoflagellate luciferin +8.842 1 1 15781 1 1 1 52794
Dioxacarb +4.9673333 1 1 1 1 1 137128 1
Diphenylcarbazide +9.112 1 1 1 1 1 1 1
Discadenine +5.326 1 1 1 1 1 1 1
Diterpenoid EF-D 1 1 1 1 1 1 1
Dl-tetrahydropalmatine 1 1 1 1 1 1 1
D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid 1 1 1 1 1 1 1
D-Phe-Pro-Arg-CH2Cl +9.233666 1 1 1 1 1 1 57788
D-Thevetose 36652 1 1 12682 1 1 1
Dulcin 1 1 18972 1 1 1 1
E-64c 1 1 1 1 1 1 1
Ellagic acid 1 1 1 1 1 1 1
emedastine 85081 1 1 1 1 6268 1
Endothal -1.6163334 1 1 1 1 1 1 1
Endothal -5.164 1 1 1 1 1 1 1
Entacapone -4.6489997 1 1 1 1 1 1 1
Epibatidine 1 24498 1 1 1 1 1
epsilon-Rhodomycin T 1 1 1 1 8870 1 1
Erythromycin estolate 1 26273 1 1 1 1 1
Estradiol-17-phenylpropionate +6.5553336 1 1 48500 98726 1 1 1
Ethopropazine 1 1 1 1 1 1 1
Ethyl 3-(N-butylacetamido)propionate +6.558 19827 1 1 1 1 1 20771
Ethyl isobutyl ketone 1 1 56995 1 1 1 1
Ethyl syringate 1 1 1 1 1 1 1
Ethyl-L-NIO 1 1 1 1 8346 1 1
Euglobal-Ia1 1 1 10866 1 1 1 1
F4-Neuroprostane (7-series) 1 1 1 1 1 19205 1
Famciclovir +1.2853333 1 1 1 1 1 1 1
Fensulfothion 1 1 1 1 17977 1 1
Feruloylputrescine 1 1 35413 1 18666 1 1
FK-409 1 9994 1 1 1 1 1
Flavokawin A 1 1 1 10031 1 1 7616
Flufenoxuron 1 1 1 1 1 1 1
Flupenthixol-O-glucuronide +3.2253335 1 1 1 1 69881 1 1
Flupenthixol-O-glucuronide +3.6863334 1 1 1 1 16138 1 1
Flupenthixol-O-glucuronide +3.735 1 1 1 1 13646 1 1
Flutriafol +3.6463335 1 1 127995 1 1 1 1
Fortimicin KK1 1 1 1 1 1 1 1
Fulvine +4.406 1 1 1 1 1 1 1
Furafylline +1.6220001 1 1 145960 58099 1 1 1
Furfural +1.401 1 1 1 1 1 1 1
Furfural diethyl acetal +6.207333 1 1 1 1 1 18241 1
Furmecyclox 1 1 1 1 1 1 1
Gabaculine 1 1 1 1 1 1 1
Gabaculine +1.2533334 1 1 16942 1 1 1 1
Gal?1-3GlcNAc?-Sp 1 1 1 1 1 1 1
Ganglioside GM3 (d18:0/22:1(13Z)) 1 1 1 1 1 1 1
Gatifloxacin +1.6273333 21295 1 1 1 11406 1 1
Gentamicin C1a +4.907 1 1 48971 1 1 24481 1
Gentamicin X2 1 1 1 1 1 1 1
Gestrinone 1 1 1 46427 1 1 1
Gibberellin A44 1 1 1 1 1 1 1
GlcCer(d18:2/20:0) +0.9026666 1 1 1 1 1 19022 17132
Gln Gln Trp 1 1 1 1 1 1 1
Gln Glu Ile +3.2220001 1 1 1 1 1 1 1
Gln Lys Ile 1 1 1 1 136982 1 1
Gln Phe Leu -9.060666 1 1 1 1 1 1 1
Gln Pro 1 1 39452 1 1 1 1
Gln Pro Trp 1 1 1 1 1 1 1
Gln Ser Ser 1 1 11077 1 1 1 1
Glu Ala Ala 1 1 1 1 1 1 1
Glu Arg Glu 1 1 1 1 1 1 1
Glu Asn Tyr 56064 1 1 64410 1 1 1
Glu Gln 1 1 1 1 1 1 1
Glucosylgalactosyl hydroxylysine 1 1 1 1 1 1 9838
Glu-P-1 1 1 1 1 1 1 1
Glu-P-2 +4.022 1 1 1 1 1 1 61603
Gly His 24820 1 1 1 1 1 1
Gly Leu Arg +13.437333 1 1 1 1 1 8173 1
Gly Leu Leu +3.2363331 1 1 1 1 1 1 1
Gly Phe Ile 1 16638 10102 1 1 1 1
Gly Pro Gly +3.07 1 1 1 1 1 1 1
Gly Pro Val 1 1 13882 1 20253 1 1
Gly Val Met 1 1 1 1 1 1 1
Glycyl-L-leucine +3.2303333 1 1 33104 1 1 1 1
Glycyl-L-leucine -3.6330001 1 1 1 1 1 1 1
Gly-Ser-OH 1 1 1 1 1 1 1
halazone 1 1 1 1 1 1 1
Harmine 38696 1 1 1 1 1 1
HC Blue No. 2 +1.3686666 1 1 1 1 1 1 29115
Hemigossypol 1 1 1 1 1 1 1
Hemigossypol +3.3586667 1 1 1 1 1 1 1
Heptabarbital 1 1 34889 1 1 22408 1
Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid 1 1 1 1 1 1 1
Hexanoylglycine +5.0066667 1 1 19867 1 1 1 1
Hexobarbitone +1.6183333 1 1 18998 6146 1 1 1
His Arg Arg 1 1 1 1 1 1 1
His Gly Pro 1 1 23205 1 1 1 1
His Thr 1 1 28871 1 1 1 1
Homocysteinesulfinic acid 1 1 1 1 1 1 1
HoPhe-Met-OH 1 1 1 1 1 1 1
Hydroxypentobarbital 29659 1 25302 1 1 1 1
Hydroxypentobarbital +3.167 1 1 1 1 1 1 1
Hydroxyphenoxyethylaminohydroxypropanol +3.3066666 1 1 1 1 1 1 1
Hydroxyphenoxyethylaminohydroxypropanol +3.6796665 1 1 1 1 1 1 1
Hydroxythiopental 1 1 1 1 35283 1 1
Hygromycin A 1 1 1 1 1 1 12666
Hymenoxon 20794 1 1 1 1 1 1
IACI -7.860334 1 1 1 1 1 1 1
Ibutilide -9.058666 1 1 1 1 1 1 1
Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) 1 1 1 7768 1 1 56656
Idebenone Metabolite (QS-10) 1 22511 1 1 1 1 1
Ile Lys Met 1 1 1 1 1 1 1
Ile Phe +5.0833335 1 1 1 1 1 1 1
Imatinib 1 1 1 1 1 1 1
Imidazoleacetic acid -1.3876667 1 1 1 1 1 1 1
Indole-3-acetaldoxime N-oxide 1 1 1 1 1 25069 1
Indole-3-carboxaldehyde +5.640333 1 1 1 1 1 1 1
Iopodic acid 1 1 1 27034 1 1 1
Isobutylmethylxanthine 1 1 11885 1 1 1 1
Isodomoic acid A -6.0773335 1 1 1 1 1 1 1
Isonicotineamide 1 1 60207 1 1 1 1
Isonicotineamide +1.3603334 1 1 1 1 1 1 1
Isopropenylacetic acid +3.2966669 1 1 1 1 92491 1 68835
Isopropenylacetic acid -4.0973334 1 1 1 1 1 1 1
Isorhamnetin 3-gentiotrioside-7-glucoside 1 1 1 1 1 1 1
I-Urobilin +7.7826667 1 1 1 1 1 1 37601
Ivermectin B1a +11.734666 1 1 1 1 1 1 1
Juvabione 1 1 1 1 1 1 1
Juvabione +1.3946667 1 1 1 7052 1 1 1
JWH 073 3-methylbutyl homolog 1 1 1 1 1 1 1
Kalihinol A 62683 1 1 1 1 1 1
Kanamycin -9.062333 1 1 1 1 1 1 1
Kanokoside A +1.6393334 1 1 20205 1 37420 1 1
Ketorolac 1 20241 1 1 1 1 1
Khellin 1 1 1 1 1 1 1
Kinetin Riboside +1.005 1 1 10654 27852 1 1 18117
Lappaol C 1 1 15162 1 25162 1 1
L-Arginine phosphate 1 1 1 19343 38047 1 1
Lauroyl-CoA 1 1 1 1 1 1 1
Lentiginosine +1.4363333 1 41813 1 1 1 39914 1
Leptophos +0.8833334 1 1 1 1 1 1 1
Leu Ala +1.6496668 1 21225 105758 1 1 1 1
Leucomycin A1 1 1 1 1 1 1 1
Leukotriene E3 1 1 1 1 1 1 1
Levetiracetam 1 1 24342 1 1 1 1
Levoamine (Chloramphenicol D base) 16942 50397 1 1 1 1 1
Levofuraltadone 1 1 1 1 1 1 1
L-Glutamic acid dibutyl ester 1 1 1 27745 1 1 60730
Linopirdine +4.558666 1 20592 1 1 112208 1 1
L-isoleucyl-L-proline +1.0176667 1 1 208596 168703 1 1 1
Lisuride -11.095668 1 1 1 1 1 1 1
Lithospermoside 1 1 1 1 1 1 5947
L-Lysine 1 55732 1 1 1 1 1
L-NIO 1 1 1 1 1 1 1
Lochnerinine 1 1 1 1 1 1 13474
Loroxanthin ester/ Loroxanthin dodecenoate 1 1 1 1 1 1 1
L-prolyl-L-glycine +1.117 1 1 1 1 1 1 1
Luffariellolide 1 7360 1 1 1 1 1
Lumichrome -1.6136667 1 1 1 1 1 1 1
L-Urobilin -9.252 1 1 1 1 1 1 1
L-Urobilinogen -8.039666 1 1 1 1 1 1 1
Lys His Lys 1 1 1 1 1 1 1
Lys Leu +1.369 1 7870 14942 1 1 1 1
Lys Lys Trp -9.258333 1 1 1 1 1 1 1
Lys Pro +1.0523334 1 1 1 1 59556 1 1
Lys Ser 1 1 11486 1 1 1 42245
Lys-Nap-OH 1 1 1 1 1 1 6778
Lys-Val-OH +1.3976666 1 1 8226 1 10718 1 1
M 344 +11.351334 1 13957 1 1 1 1 1
M 344 +4.715667 1 1 15832 18407 1 1 1
Maculosin +3.618 1 20256 1 1 1 1 1
Madecassic Acid 1 12024 1 1 1 1 1
Magnoshinin -6.6416664 1 1 1 1 1 1 1
Malyngamide C 1 1 1 1 1 1 32509
m-Aminophenol +1.2426667 1 1 1 1 7800 1 1
Mannosyl-1beta-phosphomycoketide C34 1 1 1 1 1 1 1
MC-207,110 +7.7816663 1 1 1 1 1 1 8922
MCI-186 1 1 1 1 1 1 1
Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole) 1 1 7657 1 10395 1 1
Mebrofenin 1 1 1 1 1 1 1
MeIQx 1 1 1 1 1 1 1
Met His Met 1 1 1 1 1 1 1
Metalaxyl 1 1 1 1 1 1 1
Methitural 1 1 1 1 1 1 1
Methoprotryne +5.237334 84220 28223 1 1 1 1 1
Methyl jasmonate +3.798 1 1 1 1 31004 1 1
Methyldopate +1.2066666 1 1 1 1 1 1 1
Methyldopate +4.2133336 1 1 1 1 1 1 1
Methylsuccinic acid +1.0386666 1 1 1 18673 1 1 1
Mezerein -3.7793334 1 1 1 1 1 1 1
MG(16:1(9Z)/0:0/0:0) +12.699333 1 1 1 1 10754 6210 5250
MG(20:0/0:0/0:0) 13911 1 1 1 1 1 28282
Microlenin -7.455 1 1 1 1 1 1 1
Microlenin -8.255666 1 1 1 1 1 1 1
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- 1 1 1 1 1 1 1
MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo +6.329333 1 1 1 165009 1 1 1
MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 1 1 1 1 1 18189 21230
Midodrine -3.4063332 1 1 1 1 1 1 1
Minoxidil-O-glucuronide 1 1 7175 28564 10019 1 1
Monocerin 1 1 1 6954 7003 1 142864
Monocrotaline +4.306 1 1 1 1 1 1 1
Mycosporine +1.6486667 1 1 1 40181 1 1 229828
N(6)-Methyllysine 1 215667 1 1 1 170198 1
N(alpha)-Benzyloxycarbonyl-L-leucine +3.7616665 1082788 1 1 1 1 63656 1
N,N-Diethylphenylacetamide +3.7833335 1 44292 1 1 1 1 1
N,O-Didesmethylvenlafaxine 1 1 1 1 1 1 1
N?,N?,N?-Trimethyllysine +0.90166664 1 1 1 184715 27346 1 723736
N-[(diphenylmethoxy)acetyl]-Glutamine 1 13098 1 1 1 1 1
N1,N12-Diacetylspermine +6.7706666 1 9363 1 1 1 1 1
N2-Acetyl-L-aminoadipate -1.6153334 1 1 1 1 1 1 1
N2-Acetyl-L-aminoadipate -3.4383335 1 1 1 1 1 1 1
N3'-Acetylgentamicin -8.398334 1 1 1 1 1 1 1
N6-Methyl-2'-deoxyadenosine +0.9293334 1 1 22108 20717 1 1 95699
N-Acetylmuramic acid +2.2473333 1 10450 1 1 1 1 1
N-Acetylneuraminic Acid -0.95600003 1 1 1 1 1 1 1
N-Benzyloxycarbonylglycine +3.0773335 1 1 1 1 1 1 1
n-Butyl-2-cyanoacrylate +6.4513335 1 1 1 1 1 1 1
N-Cyclohexylformamide +3.892 1 27261 11425 1 1 1 1
N-Desmethyltamoxifen 1 1 12290 1 11364 1 9454
N-Desmethyltolmetin +3.8516667 1 1 1 1 1 1 1
N-Despropylpergolide 1 1 15778 1 1 1 1
N-D-Glucosylarylamine +1.403 1 1 1 1 1 1 1
N-docosahexaenoyl histidine 1 1 1 1 1 1 1
N-D-Ribosylpurine +1.2583333 1 22115 1 1 1 1 1
N-D-Ribosylpurine -3.5293334 1 1 1 1 1 1 1
Neoilludin A +6.1773334 1 1 1 1 1 15346 1
Neolinderatone 1 22929 1 1 1 1 1
N-Fluorenylacetamide 1 1 1 26684 1 1 28106
N-Hydroxypentobarbital 25131 1 157781 1 1 1 1
Nicotinate D-ribonucleoside +1.212 1 51487 1 1 1423394 1 1
Nicotinate D-ribonucleoside +1.3483334 1 82387 12726 1 1 1 1
N-isovalerylglycine +1.172 1 1 1 1 1 1 1
Nitramine 1 1 9953 1 1 1 1
N-methyl-Gabapentin 1 1 1 1 1 1 1
N-Methylpelletierine +3.582 1 82629 1 1 1 1 1
N-Methylpelletierine +4.096667 1 1 88738 1 1 1 225772
N'-Nitrosoanabasine -14.092 1 1 1 1 1 1 1
N-nonanoyl-L-Homoserine lactone 1 1 19879 25902 1 1 70340
Nobilin 1 1 1 1 1 1 1
N-Oleoyl-L-Serine 1 1 1 1 100973 1 1
Nordihydrocodeine +6.5 1 1 1 1 1 1 1
Norepinephrine sulfate 1 1 1 1 1 1 1
Normeperidinic acid 1 1 1 1 1 1 1
Normeperidinic acid glucuronide +3.088 1 6546 8905 1 1 1 1
Normetanephrine sulfate 1 21413 1 1 1 1 1
Nostocyclopeptide A1 1 1 1 1 1 1 1
N-palmitoyl threonine 1 38751 1 1 1 1 1
N-Phenyl-2-naphthylamine 1 125761 1 53657 1 1 1
N-stearoyl glutamic acid +12.266999 11895 1 1 1 1 1 131740
N-stearoyl glutamine +13.283666 1 1 1 1 1 1 24979
N-tetradecanoyl-L-Homoserine lactone +9.953 1 1 1 1 5257 1 1
O-Acetylcypholophine 1 1 1 1 48020 1 1
O-Acetylcypholophine -7.308333 1 1 1 1 1 1 1
O-Acetylhomoserine +1.844 1 1 109742 1 1 1 29958
Obtusilic acid +13.010667 1 1 7584 1 1 1 1
Obtusilic acid +9.433333 1 1 1 1 1 12886 1
Olomoucine +3.5513332 1 1 1 1 1 1 1
ortho-Aminoazotoluene 1 1 1 1 1 1 1
Otonecine +1.3889999 1 1 1 1 1 1 1
Oxyayanin-B 1 1 1 1 1 1 1
PA(12:0/0:0) 1 1 1 1 1 1 1
PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +0.8996666 1 1 1 1 1 1 1
Palmitic amide 1 1 1 1 1 1 1
Palmityl Trifluoromethyl Ketone -12.177333 1 1 1 1 1 1 1
Pandamine +6.2706666 1 1 1 15565 1 1 1
Parrisaponin -5.913 1 1 1 1 1 1 1
PC(O-11:1(10E)/2:0) 326018 1 1 1 1 1 203436
p-Chlorobenzenesulfonylurea 1 1 1 1 14242 1 1
p-Coumaroylputrescine +1.574 1 12892 5663 1 1 1 1
p-Coumaroylputrescine +3.5556667 1 1 1 1 1 1 1
PE(12:0/18:3(6Z,9Z,12Z)) 1 1 1 1 1 1 1
PE(15:1(9Z)/0:0) 1 1 1 92047 1 1 1
PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)) 1 21874 1 1 19359 1 1
PE(24:0/22:4(7Z,10Z,13Z,16Z)) -13.430667 1 1 1 1 1 1 1
PE(O-20:0/18:0) 1 1 1 1 1 1 1
Pederin +11.328334 1 1 1 9555 1 1 1
pedilstatin -7.786667 1 1 1 1 1 1 1
Penicillic acid -3.6166668 1 1 1 1 1 1 1
Pergolide +3.485 1 1 65154 16791 24135 1 1
Perindoprilat lactam A -6.4793334 1 1 1 1 1 1 1
Pfaffoside A 1 1 1 1 1 1 1
PG(13:0/18:2(9Z,12Z)) 1 1 1 1 1 1 1
PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) 1 1 1 1 1 1 1
PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.884999 1 1 1 1 1 1 22464
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) -5.8276668 1 1 1 1 1 1 1
PG(O-16:0/20:2(11Z,14Z)) -10.396334 1 1 1 1 1 1 1
PGD2-dihydroxypropanylamine 1 1 1 1 1 1 1
Phe Phe Gln 1 1 1 1 1 1 1
Phe Pro Lys 1 1 1 1 1 1 1
Phe Thr +3.186 1 1 1 1 11581 1 1
Phenformin 1 1 1 1 24513 10071 1
Phenyl acetate -4.9636664 1 1 1 1 1 1 1
Phenyl glucuronide +3.141 1 1 1 1 1 1 1
Phenyl glucuronide +3.816 1 1 1 1 1 1 1
Phenyl glucuronide -1.3863333 1 1 1 1 1 1 1
Phenylbutyrylglutamine 1 15771 1 1 121327 1 32332
Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene 1 1 1 20519 1 1 1
Physoperuvine +3.882333 1 1 45951 1 1 1 1
Physovenine 1 7130 1 1 17906 1 1
PI(13:0/21:0) -9.059667 1 1 1 1 1 1 1
PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) 1 1 1 1 1 1 1
PI(18:2(9Z,12Z)/16:1(9Z)) 1 1 1 1 1 1 1
PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) 1 1 1 1 1 1 16335
PI(P-18:0/17:2(9Z,12Z)) +9.076333 1 1 1 1 8972 1 1
PI(P-20:0/17:2(9Z,12Z)) -13.721667 1 1 1 1 1 1 1
PIP(16:1(9Z)/18:0) 1 1 1 1 1 1 1
Piperidine +0.9323333 1 43887 23402 1 1 1 1
Piperidione +5.1913333 89995 1 1 66550 1 1 1
Pipobroman 1 1 1 1 18917 1 1
Piscidic Acid 1 40473 32097 1 1 1 1
Podolide 1 1 1 1 1 1 39880
Polidocanol 1 1 1 1 1 1 1
Populin -6.3193336 1 1 1 1 1 1 1
Powelline +4.7239995 1 1 1 1 1 1 1
Powelline +6.766333 1 1 53148 1 1 1 19704
Prasterone sulfate -6.6526666 1 1 1 1 1 1 1
Prenyletin 1 1 1 1 1 1 1
Prilocaine 1 85755 1 1 1 1 1
Pro Ala Asp 1 1 1 1 1 22098 89375
Pro Gln Val 1 1 1 1 1 1 1
Pro Pro Arg -7.3636665 1 1 1 1 1 1 1
Pro Val Asn -7.5230002 1 1 1 1 1 1 1
Promacyl +7.6416664 1 1 1 1 1 1 1
Propoxur +1.9109999 1 1 1 1 1 1 1
Propoxur +3.741 1 1 1 1 1 1 1
Proscillaridin A -11.765666 1 1 1 1 1 1 1
Proscillaridin A -11.851666 1 1 1 1 1 1 1
Proscillaridin A -11.896667 1 1 1 1 1 1 1
PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 23842 1
Pseudoprotodioscin 1 1 1 1 1 1 1
Pymetrozine +3.805 1 1 7979 1 1 1 1
Pyroquilon 1 1 1 1 1 1 1
Pyroquilon +4.4876666 1 27404 1 1 1 1 1
Quercetin 3-sambubioside-3'-glucoside 1 1 1 1 11207 1 1
Quinidinone 1 1 1 1 1 1 1
Retronecine +3.4016666 1 1 448707 38808 58790 1 1
Rhipocephalin 1 1 1 1 1 1 1
Riboflavin (Vitamin B2) 1 1 7971 1 1 1 1
Ripazepam 1 1 36031 25771 1 1 1
Rishitin +3.9676666 1 42589 23193 1 1 1 1
RU-0211 1 1 1 1 1 1 1
Sachaliside 2 1 1 1 1 1 1 1
Sachaliside 2 -6.9323335 1 1 1 1 1 1 1
S-Allyl-L-cysteine 1 1 1 197705 1 1 1
Scarlet Red 1 1 1 1 1 1 1
Schizandrin C 1 1 1 1 1 1 1
Secnidazole -1.3566666 1 1 1 1 1 1 1
Ser Asn Val -0.9353333 1 1 1 1 1 1 1
Serotonin 80941 1 1 1 1 1 1
Shihunine 1 1 1 1 1 1 1
S-Methyl-1-thio-D-glycerate 1 1 77106 1 1 131073 1
S-Methyl-L-Thiocitrulline 1 1 1 1 1 1 1
Soyasaponin III 1 1 1 1 1 1 1
Spenolimycin +1.3979999 1 1 1 1 1 1 18488
S-Sulfanylglutathione 1 1 1 1 1 1 1
Sulfoglycolithocholate 1 1 1 1 1 1 1
Supinidine 1 1 1 1 1 45038 1
Tauroursocholic acid +4.9136662 36201 14498 1 1 1 1 1
Tauroursocholic acid -5.6649995 1 1 1 1 1 1 1
Tauroursocholic acid -6.4356666 1 1 1 1 1 1 1
Tauroursodeoxycholic acid -7.2923336 1 1 1 1 1 1 1
Tebuconazole +5.7496667 13966 1 1 1 1 1 1
tert-butyl p-Toluate 1 1 1 1 1 1 1
Tetrahydropteridine 1 1 1 1 1 1 1
Tetranitromethane 1 1 1 1 1 1 1
TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] 24921 5620 1 1 1 1 1
Thalsimine +6.9429994 9647 1 1 1 20650 1 37913
Thiacetazone +0.876 1 1 1 1 1 25198 1
Thiacetazone +3.3666668 1 1 1 1 1 1 12411
Thiodiacetic acid 1 1 1 1 1 1 1
Thiodiacetic acid sulfoxide -1.011 1 1 1 1 1 1 1
Thiothixene 1 1 1 18105 52866 1 1
Thr Leu +1.3696666 1 1 10344 1 14315 1 1
Thr Leu -3.6439998 1 1 1 1 1 1 1
Thr Ser Thr 1 1 1 1 1 1 1
Tocoretinate 1 1 1 1 1 1 11492
Todralazine +1.6253333 1 1 18706 9033 1 1 1
TPEN 1 1 1 32767 1 1 1
trans,cis-Lauro-2,6-dienoyl-CoA 1 1 1 1 1 1 1
Tremetone 19701 1 1 1 1 1 1
Triacetin +0.93899995 1 14798 1 1 1 1 1
Triamcinolone Diacetate -9.232333 1 1 1 1 1 1 1
Triamiphos 1 1 1 1 1 1 1
Trichostatin A +8.6 1 1 31695 1 1 1 48245
Trichostatin A +9.185333 1 1 1 1 1 1 19417
Trichostatin A +9.2456665 1 1 1 1 18551 1 80190
Trimeprazine 1 1 1 1 1 1 1
Triterpenoid 1 1 1 1 1 1 1
Tromethamine 10614 1 1 1 1 1 1
Trp Gln Ala 1 1 1 1 1 1 1
Trp Ser Ser 1 1 1 1 1 1 1
Trp Val Val 1 1 1 1 1 1 1
Trp-P-1 1 1 1 1 16953 1 1
Tuliposide A +1.2036667 1 13586 1 1 1 1 1
Tuliposide B +1.0913333 25413 22456 1 1 1 1 1
Tussilagine +3.4096668 1 1 1 1 1 1 1
Tyr Gly Pro 1 1 1 1 1 1 1
Tyr Pro Glu 1 1 1 1 1 1 1
Tyr Val +3.695 1 1 1 1 1 1 1
UDP-3-ketoglucose 1 1 1 247315 1 1 1
Undecanedioic acid +3.026 1 1 1 1 1 1 1
Urothion 1 1 1 1 6984 1 1
Urothion -4.002 1 1 1 1 1 1 1
Val Ala Ile 1 47093 1 1 1 1 1
Val Arg 1 1 77978 18959 1 1 1
Val Asn Gly +1.1413333 1 1 15911 1 1 1 1
Val Asp Gly 1 1 1 1 1 1 1
Val Gly Tyr +4.089333 1 1 1 1 1 1 1
Val Lys +1.3466667 1 1 77280 1 1 1 1
Val Val +1.1253333 1 1 11067 1 1 1 5159
Valerianine +3.6056669 1 1 1 1 1 1 1
Valiolone 1 1 1 1 1 1 1
Valproic acid glucuronide 1 1 1 1 1 1 1
Veracevine 50049 1 1 1 1 1 1
V-PYRRO/NO 1 1 135047 1 1 1 1
V-PYRRO/NO +1.289 1 1 47843 1 1 1 1
Westiellamide +7.8700004 47060 1 1 1 1 1 1
Westiellamide +9.048 1 1 1 1 1 1 16469
Xanthosine 1 1 1 1 1 1 1
Yellow OB 1 1 1 1 1 1 1
Zalcitabine +1.133 1 1 48024 1 15703 1 23370
Zaprinast +1.297 1 20397 1 1 1 1 37741
(-)-Cassaic acid 1 1 1 1 1 1 1
(-)-Fusicoplagin A 20023 1 1 1 1 1 1
(-)-Illudin M 1 1 1 1 1 1 1
(-)-Jolkinol A 1 1 1 1 1 1 8074
(-)-Kanshone A +10.746 1 1 1 1 1 1 1
(-)-Kanshone A +4.4560003 1 1 16525 1 1 1 1
(-)-Methallenestrilphenol +1.6270001 1 1 1 1 1 1 1
(+)-Quercitol 1 1 1 1 1 46491 1
(+)-Veraguensin 1 1 1 1 1 1 1
(+)-Veraguensin -7.1425 1 1 1 1 1 1 1
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.847 1 1 1 1 1 1 1
(+/-)-6-Hydroxy-3-oxo-alpha-ionol +1.3034999 1 1 1 1 1 1 1
(±)5-HETE 11415 1 42891 1 1 1 1
(10S)-Juvenile hormone III diol 1 1 1 1 1 1 1
(11Z)-8,18-propano-retinal 1 1 1 1 1 1 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.6355 1 1 1 1 1 1 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.271 1 1 1 1 1 1 1
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +11.8175 1 1 1 15485 1 1 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.6245 1 1 1 1 1 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.226 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.876 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.2215 1 1 1 1 107265 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0775 1 1 1 1 1 1 97369
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.0405 1 1 1 1 1 1 1
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.9705 1 1 1 1 1 1 1
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine 1 1 1 1 1 1 1
(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +12.354 1 1 10113 1 1 6804 1
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.98 1 17844 1 1 1 1 1
(2R)-2-Hydroxy-2-methylbutanenitrile +4.152 1 1 1 1 1 1 1
(2R)-O-Phospho-3-sulfolactate 1 1 1 1 1 1 1
(2R,4S)-2,4-Diaminopentanoate +0.8775 1 1 19661 1 1 1 34707
(2R,4S)-2,4-Diaminopentanoate +1.6775 39657 1 1 1 1 1 1
(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) 1 1 1 1 1 1 1
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid 1 1 14091 1 1 1 1
(2S,5S)-trans-Carboxymethylproline +1.3425 1 12518 1 1 1 1 1
(3R)-3-isopropenyl-6-oxoheptanoic acid +6.0015 1 1 1 1 1 1 1
(4OH,8Z,t18:1) sphingosine +5.8875 1 1 1 1 1 1 1
(6S)-dehydrovomifoliol +0.9715 1 1 1 1 8985 1 1
(E)-2-Butenyl-4-methyl-threonine +12.3155 1 1 1 1 1 7051 1
(E)-2-Butenyl-4-methyl-threonine +4.851 1 1 1 1 1 1 1
(E)-3-methylglutaconic acid +1.6255 1 1 1 1 13513 1 1
(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.622 1 1 1 1 1 1 1
(R)-2-Hydroxybutane-1,2,4-tricarboxylate 1 1 1 1 1 1 1
(R)-Flurbiprofen 1 1 1 1 1 1 1
(S)-6-O-Methylnorlaudanosoline 1 1 1 1 1 1 1
(S)-Mevalonic acid 45152 1 1 10739 1 1 1
?,?-Trehalose +0.997 1 1 1 55235 1 1 20142
?-Cyano-3-Hydroxycinnamic Acid 1 1 1 1 1 1 1
?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl 1 1 72495 1 1 1 1
?-Glutamyl-?-aminobutyraldehyde +1.1485 1 1 1 1 1 11122 1
?-Glutamyl-?-aminopropiononitrile +1.3835 1 55280 1 59138 1 1 1
?-Hexalactone +3.6315 1 1 1 1 1 1 1
?-Hexalactone +5.6145 1 1 1 1 1 1 1
?-hydroxy Farnesyl Phosphonic Acid 16491 1 10531 1 1 1 1
?methasone valerate 1 1 1 1 20225 1 1
?methasone valerate -8.044001 1 1 1 1 1 1 1
?-Phenylcyclohexylglycolic acid 1 1 11737 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +1.3935001 1 1 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +2.1625 1 1 1 1 1 1 38655
?-PHENYL-gamma-Aminobutyric Acid +2.2165 1 1 1 1 1 33249 57436
?-PHENYL-gamma-Aminobutyric Acid +4.08 1 1 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +7.2644997 1 1 230590 1 1 1 1
1-(1-Oxopropyl)-1H-imidazole 1 1 1 1 1 1 1
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 42637 1 1 1 1 1 1
1-(3-Aminopropyl)-4-aminobutanal +5.6875 1 1 1 1 1 1 1
1-(4'-Hydroxyphenyl)ethanol +3.465 1 1 1 1 1 13434 1
1-(5-Hydroxy-2-pyrimidinyl)piperazine 26257 1 1 1 13704 1 1
1-(5-Hydroxy-2-pyrimidinyl)piperazine +1.9565 164562 1 1 1 1 1 1
1,1,2-Triphenylpropane 11638 1 1 1 1 1 19484
1,1,2-Triphenylpropane +8.593 1 1 1 1 1 1 28364
1,1-Diphenyl-2-(4-methoxyphenyl)propene 1 279844 1 1 1 1 1
1,1-Diphenyl-2-(4-methoxyphenyl)propene +5.644 1 353486 1 1 1 1 1
1,2-Bis(chloromethoxy)ethane 1 1 1 1 88233 1 1
1,2-Dihexanoyl-sn-glycerol 1 139911 1 1 1 1 1
1,2-Dihexanoyl-sn-glycerol -5.1685 1 1 1 1 1 1 1
1,2-Dihydroxytacrine -4.8245 1 1 1 1 1 1 1
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] 1 1 1 1 1 1 16824
1,3-Dimethyl-6,8-isoquinolinediol +7.1879997 1 1 1 1 1 1 1
1,3-Diphenyltetramethyldisiloxane 1 1 1 1 1 1 1
1,3-Diphenyltetramethyldisiloxane +1.3995 1 1 1 1 1 1 1
1,4'-Bipiperidine-1'-carboxylic acid +2.174 1 1 26850 1 1 1 1
1,5-Naphthalenediamine +1.3970001 1 1 15039 1 1 1 1
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.696 1 1 1 1 1 1 1
1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 +14.512501 1 1 1 1 1 1 1
1?,25-dihydroxy-24-oxo-23-azavitamin D2 / 1?,25-dihydroxy-24-oxo-23-azaergocalciferol 1 1 1 1 1 1 1
1002.401@3.4629998 1 1 1 1 1 1 1
1008.2728@0.8895 1 1 1 1 1 1 1
1011.2759@0.8895 1 1 1 1 1 1 1
1016.2621@0.891 1 1 1 1 1 1 1
1021.2631@0.89049995 1 1 1 1 1 1 1
1071.2369@0.889 1 1 1 1 1 1 1
1074.2166@0.89 1 1 1 1 1 1 1
1077.2301@0.89100003 1 1 1 1 1 1 1
1082.424@3.739 1 1 1 1 5199 1 1
1082.4257@3.866 1 1 1 1 6193 1 1
1082.9113@13.722 1 1 1 1 1 1 1
1083.651@12.354 1 1 1 1 1 1 1
1095.21@0.8905 1 1 1 1 1 1 1
1099.2173@0.89100003 1 1 1 1 1 1 1
10-amino-decanoic acid +4.4775 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.4280005 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.965 63519 1 1 1 1 1 1
10-dodecynoic acid +9.254499 1 1 1 1 1 1 5710
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid 1 47641 1 1 1 1 1
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +5.2815 1 30744 1 1 1 1 1
10-keto stearic acid +10.017 1 8788 1 1 1 1 1
10-oxo-nonadecanoic acid +13.325001 5040 1 1 1 1 1 1
10S,11R-epoxy-punaglandin 4 1 1 1 1 1 1 1
11,12-dihydroxy stearic acid +10.907499 1 45733 1 1 1 25365 1
11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol 1 1 1 1 1 1 1
1103.2015@0.8895 1 1 1 1 1 1 1
1107.2075@0.8885 1 1 1 1 1 1 1
1109.2051@0.889 1 1 1 1 1 1 1
1113.1963@0.8895 1 1 1 1 1 1 1
1124.082@1.385 1 1 1 1 1 1 1
1126.872@13.7335 1 1 1 1 1 1 11303
1127.6746@12.3375 1 1 1 7884 1 1 1
1133.1843@0.8885 1 1 1 1 1 1 1
1136.0277@1.7060001 1 1 1 1 1 1 1
1140.724@10.59 1 1 1 1 1 1 1
1148.1942@0.8895 1 1 1 1 1 1 1
1149.1912@0.888 1 1 1 1 1 1 1
1157.18@0.889 1 1 1 1 1 1 1
1164.1641@0.889 1 1 1 1 1 1 1
1164.4532@3.3200002 1 1 1 1 1 1 1
1173.1642@0.8905 1 1 1 1 1 1 1
1178.6503@5.9519997 1 1 1 1 1 1 1
118.0118@0.8355 1 1 1 1 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid 1 1 1 1 12373 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.606 16522 1 1 1 18537 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.7455 1 1 1 1 1 14399 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +7.6549997 71917 1 1 1 1 1 1
11S-hydroxy-hexadecanoic acid -12.6835 1 1 1 1 1 1 1
1202.0388@2.1685 1 1 1 1 1 1 1
1202.6016@6.9005003 1 1 1 1 1 1 1
1204.6127@6.9405003 1 1 1 1 1 1 1
1211.6649@9.228001 1 1 1 1 40099 1 18449
1234.5396@6.9674997 1 1 1 1 1 1 85630
1234.54@6.899 1 1 1 1 1 1 1
1236.5563@6.9230003 1 1 1 1 1 1 1
1238.5728@6.933 1 1 1 1 1 1 1
1240.591@6.9545 1 1 1 1 1 1 9446
1241.5837@9.2215 1 1 1 1 1 1 40095
1242.59@9.186 1 1 1 1 7669 1 42147
1242.5914@9.2635 1 1 1 1 1 1 44288
1256.5212@6.9014997 1 1 1 1 1 1 1
1258.5385@6.9325 1 1 1 1 1 1 1
1260.5507@6.934 1 1 1 1 1 1 1
1268.825@7.7615004 1 1 1 1 1 1 1
127.0694@1.47 21523 49836 1 1 1 1 1
1278.7826@7.7625 1 1 1 1 1 1 1
1285.0775@0.9 1 1 1 26112 1 10324 1
1288.757@10.5915 1 1 1 1 1 1 1
12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol 1 1 1 1 1 1 1
13(S)-HODE methyl ester 1 1 5052 5003 1 1 1
1300.7627@7.761 1 1 1 1 1 1 1
1310.7281@6.1289997 1 1 1 1 1 1 1
1336.7422@7.7625 1 1 1 1 1 1 1
1384.547@3.533 1 1 1 1 1 1 1
1393.2512@7.454 1 1 1 1 1 1 1
1398.7811@6.3285 1 1 1 1 1 1 1
13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one 1 1 1 1 1 1 1
13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One +4.375 1 1 1 1 1 1 1
13Z-octadecenoic acid 1 1 1 1 1 1 1
13Z-octadecenoic acid -13.473 1 1 1 1 1 1 1
1400W 1 1 1 1 1 1 1
141.9319@0.872 1 1 1 10109 1 1 1
146.949@0.829 1 1 1 1 1 1 1
1486.8344@6.425 1 1 1 1 1 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester +7.2580004 1 1 1 1 1 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester +9.071501 1 1 1 1 67513 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester -13.1105 1 1 1 1 1 1 1
15-deoxy-?-12,14-PGJ2-d4 1 1 7502 1 1 1 1
15-HETE-G +12.089001 1 53514 60073 1 1 1 1
15-Lipoxygenase Inhibitor 1 1 49092 1 1 1 1 1
15-oxo-hexadecanoic acid -11.871 1 1 1 1 1 1 1
15-oxo-hexadecanoic acid -12.2005005 1 1 1 1 1 1 1
16alpha,17alpha-Dihydroxyprogesterone acetophenide 1 1 1 52717 1 1 1
16-Hydroxy-4-carboxyretinoic acid 1 9502 1 1 1 1 1
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione +11.6625 1 1 1 1 1 1 1
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 1 1 16291 1 1 1 1
17-hydroxyandrostane-3-glucuronide 1 1 1 1 1 1 1
18-hydroxy-9R,10S-epoxy-stearic acid +10.13 1 1 1 1 15995 1 1
18-hydroxy-9R,10S-epoxy-stearic acid +10.4345 49511 1 1 1 1 57044 1
18-hydroxy-9R,10S-epoxy-stearic acid +10.621 1 1 1 143771 1 1 1
18-hydroxy-9R,10S-epoxy-stearic acid +13.7345 1 13389 9183 1 1 1 1
196.8181@0.949 1 1 1 1 1 1 1
19-hydroxy-Resolvin E1 -7.1795 1 1 1 1 1 1 1
1a,1b-dihomo-PGJ2 1 1 1 8339 1 1 1
1-Aminocyclohexanecarboxylic acid 1 1 1 1 1 1 1
1-Aminocyclopropane-1-carboxylic acid 1 85793 1 1 1 1 1
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 1 1 1 1 1 1 1
1-Epideacetylbowdensine 1 1 1 1 1 1 1
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate 13219 1 1 1 1 1 12124
1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide 1 1 41354 1 19211 1 1
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone 1 57128 1 1 1 1 32748
1-Methylhypoxanthine 1 1 1 1 1 1 1
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide 1 1 1 1 1 1 1
1-Methyluric acid -2.9015 1 1 1 1 1 1 1
1-Naphthylmethanol glucuronide 1 1 1 1 1 1 1
1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.375 1 1 1 1 1 1 1
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.0945001 1 1 87818 1 1 19549 1
1-O-Feruloyl-?-D-glucose -3.416 1 1 1 1 1 1 1
1-Phenylbiguanide +1.348 1 1 1 1 1 1 9885
2 -(Butylamido)-4-hydroxybutanoic acid +3.6035 1 1 1 1 1 1 1
2-(Acetamidomethylene)succinate -1.3665 1 1 1 1 1 1 1
2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 1 1 1 1 1 1 1
2-(ethylamino)-4'-hydroxy-Propiophenone 1 1 1 1 1 1 1
2-(ethylamino)-4'-hydroxy-Propiophenone +1.2065 1 1 88574 1 1 1 1
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 1 1 1 1 1 1 1
2-(N-morpholino)ethanesulfonic acid 1 1 1 1 1 1 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate 1 1 1 1 1 1 1
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.4035 1 1 1 1 1 1 1
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.264 1 1 1 1 1 1 1
2,3-Dihydroisogedunin -10.000999 1 1 1 1 1 1 1
2,3-dihydroxy-3-methylbutyric acid +3.0215 1 1 1 1 1 1 1
2,3-Dihydroxynaphthalene 1 1 1 1 1 1 1
2,3-dinor Thromboxane B1 -8.0655 1 1 1 1 1 1 1
2,3-dinor, 6-keto-PGF1? +13.738501 1 1 1 1 1 6003 1
2,4,2',4'-Tetrahydroxychalcone 1 1 1 1 1 1 1
2,4,5-Trihydroxytoluene 1 1 1 14359 1 1 1
2,4,6,8,10-dodecapentaenal 1 1 1 1 1 1 1
2,4,6,8,10-dodecapentaenal +3.288 1 1 1 41476 1 1 1
2,4,6-Trimethylacetophenone imine 1 1 1 1 1 1 1
2,4,6-Trimethylacetophenone imine +1.3295 1 1 23493 1 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +1.6275 1 1 1 1 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +4.067 1 1 9192 9368 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline -1.3870001 1 1 1 1 1 1 1
2,5,6-Trihydroxy-5,6-dihydroquinoline 1 1 1 1 1 1 1
2,5-Xylidine 1 1 1 1 1 1 1
2,6-Diamino-7-hydroxy-azelaic acid 1 1 24983 1 1 1 6554
2,6-Dibromophenol 1 1 1 1 1 12212 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid 1 1 1 1 1 1 1
2-[(2-methylphenyl)phenylmethoxy]-Ethanol 1 1 1 1 1 1 1
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +0.9375 1 1 1 1 31907 1 1
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +4.4110003 1 1 1 1 1 1 1
20-Dihydrodexamethasone -8.432501 1 1 1 1 1 1 1
20-hydroxy-PGE2 1 1 1 1 1 1 1
214.9869@0.83 1 1 1 1 15750 1 1
220.8523@0.91700006 1 1 1 1 1 1 1
239.8221@0.901 19641 1 18753 1 1 1 1
24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol 1 1 1 1 1 1 1
241.1039@1.4005 1 23237 1 1 1 1 1
25-hydroxyvitamin D2 / 25-hydroxyergocalciferol +14.125999 1 1 1 1 1 1 1
269.9146@0.83599997 1 1 1 1 10550 1 1
26-Hydroxybrassinolide 1 1 1 1 1 1 1
26-Hydroxybrassinolide +9.8955 1 1 1 1 1 1 1
275.8169@0.89699996 1 1 1 1 1 1 15802
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 1 1 1 1 27244 1 1
2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.1915 1 1 1 1 1 1 1
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine 1 1 1 1 1 1 1
2-Amino-2-deoxyisochorismate 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-4-cyano-butanoic acid 1 1 1 1 1 1 1
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin 1 1 1 1 1 1 1
2-amino-8-oxo-9,10-epoxy-decanoic acid +3.838 1 1 1 1 1 1 1
2-amino-8-oxo-9,10-epoxy-decanoic acid +4.252 1 1 1 1 1 1 1
2-amino-tetradecanoic acid +10.1380005 1 1 1 1 1 1 1
2-Benzimidazolinone, 1-(4-piperidyl)- 1 1 1 1 1 1 9728
2-Benzimidazolinone, 1-(4-piperidyl)- +5.5959997 1 1 198737 1 1 1 18561
2-carboxy-Pyrimidine 1 1 1 1 1 1 1
2-Deoxy-2-dimethylamino-alpha-D-Glucose 1 1 9230 1 1 1 1
2-Deoxy-L-arabinose 1 1 1 1 1 1 1
2-Deoxy-scyllo-inosamine +1.1915 1 1 1 1 1 1 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.9165001 1 152561 1 61259 1 1 1
2E-hexenol +0.788 1 1 1 92899 1 1 1
2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 1 1 1 1 1 1 1
2-Formyloxymethylclavam +1.634 1 1 5650 1 1 1 1
2-Formyloxymethylclavam -1.615 1 1 1 1 1 1 1
2-Hexynoic acid, 6-hydroxy- -3.2995 1 1 1 1 1 1 1
2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +5.9145 1 11006 1 1 1 1 1
2-Hydroxy-3-carboxybenzalpyruvate -2.178 1 1 1 1 1 1 1
2-Hydroxypyridine +1.1435 1 1 1 1 1 1 1
2-Iodophenol methyl ether 1 1 6828 1 1 1 1
2methyl-3-ketovaleric acid 66859 1 1 1 1 1 1
2methyl-3-ketovaleric acid +1.041 1 8987 1 1 1 1 1
2methyl-3-ketovaleric acid +1.144 1 1 1 1 1 1 1
2methyl-3-ketovaleric acid +3.3515 1 1 5015 1 1 1 1
2-Methyl-5-hydroxytryptamine 1 11476 1 1 1 1 1
2-methylene-4-oxo-pentanedioic acid -1.6615 1 1 1 1 1 1 1
2-methylene-4-oxo-pentanedioic acid -1.6930001 1 1 1 1 1 1 1
2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane 1 1 1 1 1 1 1
2-methyl-tridecanedioic acid 1 1 1 1 1 1 1
2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate 1 1 1 1 1 1 1
2-Oxazolidinone 1 1 1 1 1 1 1
2-Oxo-4-methylthiobutanoic acid +1.039 1 1 1 1 1 1 1
2-Oxo-4-methylthiobutanoic acid -1.621 1 1 1 1 1 1 1
2-oxo-docosanoic acid 1 1 10360 1 1 1 1
2-Oxosuberate 1 1 1 14268 1 1 13537
2-Oxosuberate +3.4585 1 1 1 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.048 1 21502 23976 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +4.3225 1 1 1 1 1 1 1
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 1 1 1 1 7038 1 1
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +3.1 1 1 1 1 1 1 1
2R-aminoheptanoic acid +3.6745 1 48037 1 1 1 1 1
2S-aminoheptanoic acid 1 1 1 1 1 1 1
3-(1-Carboxyvinyloxy)anthranilate 1 1 11975 1 1 1 1
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol 13794 1 1 1 1 1 1
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.3375 1 1 1 1 1 1 1
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.4705 1 1 1 1 1 1 1
3-(3,4-Dihydroxyphenyl)lactate -3.948 1 1 1 1 1 1 1
3-(Phosphoacetylamido)-L-alanine 1 1 1 1 1 1 1
3,3'-Dichloro-4,4'-diaminodiphenyl ether 1 1 1 1 1 1 1
3,3'-Dimethylbenzidine 1 1 1 1 1 1 1
3,5-dichlorosalicylic acid +0.839 1 1 1 1 1 1 1
3,6,8-Trimethylallantoin 1 1 1 1 1 1 1
3,6-Dideoxy-L-galactose -3.166 1 1 1 1 1 1 1
3,6-dioxo-decanoic acid +1.399 1 1 1 1 1 1 1
3,6-dioxo-decanoic acid +6.6210003 1 1 1 1 1 24290 1
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid 1 1 1 1 1 1 1
3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal 1 1 36672 1 1 1 14784
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +6.921 1 1 1 1 1 1 1
3?,5?-Tetrahydronorethindrone glucuronide 1 1 1 1 1 1 1
3?,5?-Tetrahydronorethindrone glucuronide -7.1305 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.7910004 1 1 1 1 1 1 21006
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +9.029 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1
3?-Acetoxydeoxyangolensic Acid, Methyl Ester 1 1 1 1 1 1 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.7155 1 1 1 1 1 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +6.729 1 1 1 1 1 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.216499 1 1 1 1 26216 1 1
303.2927@12.6310005 1 1 16501 1 1 1 1
325.7684@0.893 1 1 1 1 1 1 1
336.8684@0.834 1 1 1 1 1 1 1
342.1796@3.642 1 1 1 1 1 1 1
345.0014@0.963 1 1 1 1 1 1 1
355.2768@11.797 1 1 1 7885 1 1 1
370.1737@1.6225 1 1 1 1 1 1 1
375.7685@0.899 1 24082 1 1 1 50511 1
380.9729@0.83650005 1 1 1 1 9312 1 1
384.1489@10.913 1 1 1 1 1 1 1
385.7528@0.8995 1 1 1 1 1 16056 1
391.7494@0.8995 1 21680 1 1 1 1 19351
391.762@0.894 1 1 1 1 1 1 1
392.7334@0.896 1 1 16750 1 1 1 1
393.749@5.657 1 1 1 1 1 1 1
395.3236@11.717501 1 1 7023 1 1 1 1
398.7363@5.752 33108 1 1 1 1 1 1
3-Acetamidopropanal +1.7515 1 1 1 517946 1 1 1
3-Aminobenzamide 1 1 1 22976 1 1 1
3-Amino-L-Tyrosine 1 1 1 1 1 1 1
3-Amino-L-Tyrosine +2.4759998 1 1 1 1 1 1 1
3-Buten-1-amine +0.895 1 1 17583 1 1 1 1
3-Butylidene-7-hydroxyphthalide +1.0815 1 18025 1 1 1 1 12433
3-Butylidene-7-hydroxyphthalide +11.9375 1 1 1 1 1 1 1
3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 1 1 1 1 1 1 9113
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone +0.8845 1 1 1 1 1 817588 1
3-cis-Hydroxyglipizide -3.276 1 1 1 1 1 1 1
3-Deazaneplanocin A +1.1705 1 1 1 1 1 1 10862
3-Dehydrocarnitine +4.2675 1 1 19318 1 6907 1 1
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 1 1 1 1 1 1 1
3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone 1 1 1 1 27399 1 1
3-hexenedial +3.991 1 1 1 1 1 1 1
3-Hydroxyanthranilic acid +3.422 1 1 1 1 1 1 1
3-Hydroxybenzyl alcohol -3.7715 1 1 1 1 1 1 1
3-Hydroxybiphenyl 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +6.4945 1 1 1 1 1 1 1
3-Hydroxypromazine glucuronide 1 1 1 1 1 1 1
3-Hydroxypromazine sulfoxide 1 1 1 1 1 1 1
3-Hydroxystachydrine 1 1 1 1 1 1 1
3-hydroxy-suberic acid 1 1 1 1 1 1 1
3-Indoleacetic Acid 1 1 1 1 1 1 1
3-Isopropylcatechol 1 1 1 1 1 1 1
3-keto palmitic acid 1 1 1 1 1 1 1
3-keto palmitic acid +11.501 1 1 1 1 1 16235 1
3-Methoxyestra-1,3,5(10),16-tetraene +8.563 1 1 1 1 13716 1 13432
3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime 1 27787 1 1 1 1 1
3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid 1 1 1 13836 1 1 11757
3-methyl-adipic acid -1.777 1 1 1 1 1 1 1
3-Methylorsellinic Acid +4.2314997 1 1 1 1 1 1 39485
3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol +9.2630005 1 1 1 1 1 1 37138
3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid 1 1 10713 1 1 1 1
3-oxo-4-methyl-pentanoic acid +1.365 1 1 34385 1 1 1 1
3-Oxo-5beta-chola-7,11-dien-24-oic Acid +8.439501 1 1 1 1 1 1 1
3-oxo-heptadecanoic acid 1 7855 1 1 1 1 1
3'-Oxopentobarbitone 1 1 1 1 1 1 1
3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid 1 1 1 1 1 1 1
3S-hydroxy-dodecanoic acid 1 1 1 1 1 1 1
3-tert-Butyl-5-methylcatechol 1 1 1 1 1 1 1
3-tert-Butyl-5-methylcatechol +5.1955004 1 46099 1 1 1 1 1
4-(?-D-Glucosyloxy)benzoate 1 1 1 1 1 25755 1
4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid 1 1 1 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +3.225 1 24946 16057 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol 1 1 29029 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.622 1 1 53245 1 1 1 1
4,4-Difluoropregn-5-ene-3,20-dione 1 1 1 22952 1 1 1
4,4'-dihydroxy-3,5-dimethoxydihydrostilbene +3.1365 1 1 1 1 1 1 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.4855001 22351 1 1 1 1 1 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.346 1 1 1 1 1 1 1
4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside 1 1 1 1 23117 1 1
4,7-dioxo-octanoic acid +6.0295 1 1 1 1 1 1 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.843 1 1 1 1 25508 1 1
403.695@0.893 1 1 1 1 1 1 1
415.4919@6.569 1 1 1 50608 1 1 1
415.7622@5.7515 1 1 1 1 1 1 1
42.0105@3.47 1 1 14260 1 1 1 1
420.7496@5.8190002 29827 1 1 1 1 1 1
421.3034@7.7915 1 1 1 1 1 1 1
421.756@0.88199997 1 1 1 1 1 1 1
437.7757@5.8385 1 1 1 1 1 1 1
457.7801@6.255 1 1 1 56291 1 1 1
464.7808@5.979 1 1 1 1 1 1 1
473.7848@5.5755 48233 1 1 1 1 1 1
477.6268@0.895 1 1 1 1 1 1 1
479.6259@0.8935 1 1 1 1 1 1 1
495.6796@0.896 10859 11012 1 1 1 1 1
4-Amino-2-nitrophenol 1 1 1 1 13672 1 1
4-Amino-2-nitrotoluene +1.0895 1 1 1 1 1 1 21455
4-Amino-2-nitrotoluene +1.7255001 1 1 1 134353 59981 1 1
4-Bromophenylthiourea 1 1 1 1 1 1 1
4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol -1.379 1 1 1 1 1 1 1
4'-Desmethylpapaverine 1 1 1 1 1 1 1
4-Dimethylamino-L-phenylalanine +1.395 1 1 28264 1 1 1 1
4-Guanidino-1-butanol +1.0315001 1 1 1 1 1 30137 1
4-Heptyloxyphenol +1.6229999 1 1 15565 1 1 1 1
4-Heptyloxyphenol +13.2355 1 1 1 1 1 1 33355
4-Heptyloxyphenol +7.8545 7493 1 1 1 59016 1 1
4-Hydroxy-2-quinolone +5.0705 1 1 1 1 59271 1 1
4-Hydroxy-2-quinolone -5.068 1 1 1 1 1 1 1
4-Hydroxyphenyl-4-hydroxybenzoate 1 1 1 1 1 1 1
4-Hydroxyphenyllactic acid +1.2379999 1 42688 1 1 1 1 1
4-Hydroxyphenyllactic acid +3.3095 1 1 1 1 1 1 1
4'-Hydroxytrimethoprim +4.059 1 1 1 1 1 1 1
4-Ketocyclophosphamide 1 1 1 1 1 1 1
4'-Methoxychalcone 1 11668 1 1 1 1 1
4-Methylaminobutyrate +1.337 1 1 19461 42337 1 1 1
4-Methylbenzyl alcohol 16756 1 1 1 9285 1 1
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.955 1 1 1 1 1 1 1
4-oxo capric acid 1 1 12828 1 1 1 1
4-Oxo-1-(3-pyridyl)-1-butanone +5.483 1 1 1 1 1 1 1
4-Pentenoic acid, 3-oxo- -3.197 1 1 1 1 1 1 1
4-Phenethylphenol +3.257 1 1 1 1 1 1 1
4-Phosphopantothenoylcysteine 1 1 1 1 1 1 1
4-Prenylresveratrol +1.6265 1 1 14483 1 1 1 1
4-Sulfobenzaldehyde -4.4275 1 1 1 1 1 1 1
4Z-tetradecenoic acid +10.4495 1 1 1 101000 1 1 1
5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin 1 1 1 1 1 1 1
5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone 1 1 1 1 1 1 1
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 1 1 1 1 1 1 1
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 1 1 1 1 1 1 1
5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone 1 1 1 1 1 1 1
503.0168@5.032 1 1 1 1 1 1 1
507.6334@0.89199996 1 1 1 1 1 1 1
510.8237@6.4 1 1 1 1 1 1 1
511.6271@0.89049995 1 1 1 1 1 1 1
513.6266@0.89199996 1 1 1 1 1 1 1
513.6668@0.8855 1 1 1 1 1 1 1
515.664@0.89 1 1 1 1 1 1 1
535.587@0.89049995 1 1 1 1 1 1 1
535.7212@0.884 1 1 1 1 1 1 1
549.2135@7.7635 1 1 1 1 1 1 1
550.6245@14.893 1 1 1 11439 1 1 1
553.6921@0.8815 1 1 1 1 1 1 1
554.6063@0.89849997 1 18635 1 1 1 15404 1
561.598@0.896 1 1 1 1 1 1 1
573.6228@0.88600004 1 1 1 1 1 1 1
575.5742@0.89250004 1 1 1 1 1 1 1
591.6941@6.2415 1 1 1 1 1 1 1
592.0078@5.026 1 1 1 1 1 1 1
592.5738@0.893 1 1 1 1 1 1 1
596.8499@6.0214996 26615 1 1 1 1 1 1
5-Acetoxypalisadin B -5.033 1 1 1 1 1 1 1
5-Acetylamino-6-formylamino-3-methyluracil 1 1 1 1 1 1 1
5a-Dihydrotestosterone sulfate -6.5284996 1 1 1 1 1 1 1
5a-Dihydrotestosterone sulfate -7.764 1 1 1 1 1 1 1
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one +3.7805 1 19115 1 1 1 1 1
5'-Deoxy-5'-fluoroadenosine +3.047 1 1 1 1 1 1 1
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.6110001 1 1 1 1 1 1 1
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.1655002 1 1 1 1 1 1 19944
5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone 1 1 1 1 1 1 1
5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside 1 1 1 1 1 1 1
5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside 1 1 1 1 1 1 1
5-Hydroxycisapride 1 1 1 1 1 1 1
5-Hydroxyectoine +3.1174998 1 1 26628 1 1 1 1
5-Hydroxymethyl-2-furaldehyde 1 1 23682 1 1 1 1
5-L-Glutamyl-L-alanine 1 1 1 9406 1 1 1
5-Methyl-2-furaldehyde +1.401 1 1 1 1 1 1 1
5-Methyl-2-furaldehyde +11.018499 1 1 1 1 1 1 1
5-Methyl-2-furaldehyde +3.8934999 1 1 1 25211 1 1 1
5-methyl-7-methoxyisoflavone 1 1 1 1 11505 1 38255
5-Methylcytidine +1.05 1 1 1 24378 1 1 1
5-O-Feruloylquinic acid -0.9395 1 1 1 1 1 1 1
5-Oxoavermectin ''1b'' aglycone 1 1 1 1 1 1 1
5-Phenyl-1,3-oxazinane-2,4-dione -3.8730001 1 1 1 1 1 1 1
6-(alpha-D-Glucosaminyl)-1D-myo-inositol +1.349 92366 1 1 1 1 1 1
6-(alpha-D-Glucosaminyl)-1D-myo-inositol -1.3840001 1 1 1 1 1 1 1
6-(Isopropylthio)purine 1 1 1 1 1 21828 1
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone 1 1 1 1 1 1 1
6?-Methylprednisolone Acetate 1 1 1 1 1 1 1
6?-Naltrexol 1 17506 1 1 1 1 1
6?-Naltrexol +4.773 1 52071 1 1 1 1 1
601.7123@0.87950003 1 1 1 1 1 1 1
603.5706@0.889 1 1 1 1 1 1 1
605.7004@0.87950003 1 1 1 1 1 1 1
607.7729@0.885 1 1 1 1 28513 1 1
621.6496@0.884 1 1 1 1 1 1 1
625.5492@0.8935 1 1 1 1 1 1 1
627.7147@0.8775 1 1 1 1 1 1 1
628.1883@13.596001 1 1 1 1 1 1 14491
628.7645@6.9385 1 1 1 1 1 1 23104
629.7174@6.708 1 1 1 131141 1 1 1
653.5025@0.893 1 1 1 1 1 1 1
659.6693@0.88 1 1 1 1 1 1 1
661.667@0.88 1 1 1 1 1 1 1
669.6998@0.88 1 1 1 1 1 1 1
671.6918@0.87950003 1 1 1 1 1 1 1
679.7285@0.877 1 1 1 1 1 1 1
697.4833@0.89049995 1 1 1 1 1 1 1
6-Acetamido-3-oxohexanoate +3.263 1 15051 1 1 1 1 1
6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione 1 1 1 1 1 1 1
6alpha-Fluoropregn-4-ene-3,11,20-trione 1 1 1 1 1 1 1
6-C-Glucopyranosyl-8-C-arabinopyranosyltricin 1 1 1 74489 1 1 1
6'-Dehydro-6'-oxoparomamine 1 1 1 1 1 1 1
6-hydroxy caproic acid 109984 1 1 1 1 1 1
6-Hydroxydexamethasone 1 1 1 1 26315 1 1
6-Hydroxyluteolin 6-glucoside-3'-rhamnoside +10.426001 1 1 1 1 1 1 14290
6-Hydroxymelatonin +3.1295 6271 20140 1 1 1 1 1
6'-Hydroxymethylsimvastatin 1 1 1 1 1 1 1
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate -3.405 1 1 1 1 1 1 1
6-Methylmercaptopurine -1.0715001 1 1 1 1 1 1 1
6-Methylmercaptopurine -4.1535 1 1 1 1 1 1 1
6-Oxocineole 1 1 1 1 27189 1 28063
6-piperazin-1-yl-Isoquinoline 1 15389 1 1 10902 1 1
6Z,11Z-octadecadienoic acid +12.1915 1 1 1 1 21497 1 1
6Z-hexadecenoic acid 1 1 1 1 13141 1 1
7-(3-Methylbut-2-enyl)-L-tryptophan 1 1 1 1 1 1 1
7,8-Dihydro-14-hydroxynormorphine +6.394 1 1 1 1 1 1 1
7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid 1 1 1 1 1 1 1
701.4785@0.892 1 1 1 1 1 1 1
705.4928@0.891 1 1 1 1 1 1 1
713.4673@0.8915 1 1 1 1 1 1 1
717.6285@0.88 1 1 1 1 1 1 1
719.6253@0.88199997 1 1 1 1 1 1 1
72.0766@0.84 1 1 1 6089 1 1 1
724.5651@10.5945 1 1 1 1 1 1 1
736.7707@6.5785 31656 1 1 1 1 1 1
773.5884@0.88049996 1 1 1 1 1 1 1
776.4375@0.8925 1 1 1 1 1 1 1
777.5853@0.882 1 1 1 1 1 1 1
784.4478@0.90250003 1 21394 1 1 1 1 1
7-Cyano-7-deazaguanine 1 1 1 1 1 15348 36365
7H-Dibenzo[c,g]carbazole 1 1 1 8420 1 1 1
7-Methylinosine 1 1 1 1 1 1 1
7-O-Demethylterazosin 1 1 24814 1 1 1 1
7-Oxoheptanoic acid -3.263 1 1 1 1 1 1 1
7-Sulfocholic acid -7.0975 1 1 1 1 1 1 1
8,9,10,11-Tetrafluoro-8E,10E-dodecadien-1-ol 1 1 1 1 1 1 1
811.6705@13.74 1 1 1 1 1 5564 1
811.8263@6.731 1 1 1 30737 1 1 1
821.6776@0.90199995 1 1 1 1 1 1 1
823.3989@0.893 1 1 1 1 1 1 1
842.3831@0.8915 1 1 1 1 1 1 1
849.3686@0.89 1 1 1 1 1 1 1
857.3722@0.89049995 1 1 1 1 1 1 1
875.3576@0.891 1 1 1 1 1 1 1
878.3559@0.8915 1 1 1 1 1 1 1
885.3592@0.8885 1 1 1 1 1 1 1
887.3473@0.89049995 1 1 1 1 1 1 1
89.0519@5.262 1 1 1 1 1 1 14885
8E-Heptadecenedioic acid +11.581 1 1 1 1 1 1 1
8-hydroxy caprylic acid +3.854 1 1 1 1 1 10444 1
8-hydroxy caprylic acid +4.2195 1 1 1 1 1 1 1
8-Methoxykynurenate 1 1 1 1 1 1 1
8Z-heptadecenoic acid -13.0085 1 1 1 1 1 1 1
9,10-Dihydrokadsurenone 1 1 1 1 1 1 1
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid 1 1 1 1 1 1 1
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +13.754 1 1 1 1 1 9239 1
9,10-Epoxy-18-hydroxystearate 1 1 1 1 1 1 1
9,12-dioxo-dodecanoic acid -5.3245 1 1 1 1 1 1 1
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid 1 1 1 1 1 1 1
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.48 1 1 1 47804 1 1 1
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.563 1 1 1 72547 1 1 1
905.351@0.89 1 1 1 1 1 1 1
907.3389@0.8915 1 1 1 1 1 1 1
920.3697@3.966 1 1 10057 1 1 1 1
923.3397@0.89 1 1 1 1 1 1 1
929.3288@0.89199996 1 1 1 1 1 1 1
935.3129@0.89 1 1 1 1 1 1 1
947.3149@0.89049995 1 1 1 1 1 1 1
950.3163@0.8895 1 1 1 1 1 1 1
96.0952@10.6165 1 1 1 1 1 1 1
966.5796@6.377 9565 1 1 1 1 1 1
967.008@0.80050004 1 1 1 1 1 1 1
968.8385@0.8925 1 1 1 1 1 1 1
969.8327@0.89049995 1 1 1 1 1 1 1
97.9769@0.9 1 1 1 1 1 1 1
973.3127@0.89049995 1 1 1 1 1 1 1
978.821@0.8915 1 1 1 1 1 1 1
980.8211@0.89049995 1 1 1 1 1 1 1
982.8086@0.89049995 1 1 1 1 1 1 1
997.2936@0.89 1 1 1 1 1 1 1
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione 1 1 1 1 1 1 1
9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3-one 1 27530 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.4835 160425 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.7985 1 1 1 1 1 1 1
9-hydroxy-16-oxo-hexadecanoic acid 1 1 1 1 1 1 1
9-hydroxy-hexadecan-1,16-dioic acid +8.031 91382 1 1 1 1 1 1
9-hydroxy-hexadecan-1,16-dioic acid -7.9709997 1 1 1 1 1 1 1
9-Hydroxyrisperidone -7.875 1 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid +10.6075 1 13333 1 1 1 21578 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.7365 1 1 1 1 1 1 1
9S,12S,13S-trihydroxy-10E-octadecenoic acid -8.062 1 1 1 1 1 1 1
9Z,11-Dodecadien-1-ol +10.6035 1 1 1 1 1 1 1
Acalyphin 1 1 1 1 1 1 1
Acarbose (M8) +1.3975 19112 1 1 1 1 1 1
Acebutolol +4.1730003 1 1 1 1 1 1 1
Acebutolol +5.1855 1 1 1 1 1 1 1
Acesulfame-K +0.839 1 1 1 1 32174 1 1
Acetone cyanohydrin -1.3870001 1 1 1 1 1 1 1
Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid 1 1 1 1 1 1 1
Acetylpyruvate -1.3829999 1 1 1 1 1 1 1
Acremoauxin A +4.6759996 1 1 1 1 1 1 1
Ac-Tyr-OEt +1.6259999 1 1 1 1 1 1 1
Ac-Tyr-OEt +3.5585 2476316 1 1 1 1 1 1
Aflatoxin B1exo-8,9-epoxide-GSH 1 1 1 69086 1 1 1
AFMK 1 1 1 1 1 1 1
AG-183 1 1 1 1 1 1 1
AG-99 1 1 1 1 1 1 46186
Agaritine 1 1 17276 1 1 1 1
Agecorynin D 1 1 1 1 1 1 1
Agomelatine +4.6025 1 1 1 1 1 1 1
ajugalactone -7.16 1 1 1 1 1 1 1
ajugalactone -7.6295 1 1 1 1 1 1 1
Akeboside Ste 1 1 1 1 1 1 1
Akeboside Ste +9.078 1 1 1 1 1 1 1
AK-toxin I -6.929 1 1 1 1 1 1 1
AL 6598 1 9608 1 1 1 1 1
Ala Asn Val 1 6546 1 1 1 1 92241
Ala His His 1 1 1 1 1 1 1
Ala Ile Ile 1 1 10381 1 1 1 1
Ala Pro Val 1 1 32127 1 1 1 1
Ala Pro Val +3.966 1 12238 1 1 1 1 1
Ala Ser Val +1.6235 1 1 1 1 1 1 1
Ala Trp +3.9575 1 21837 1 1 1 1 1
Ala Trp +4.1359997 1 23174 1 1 1 1 1
Alanopine 1 1 92746 1 1 1 1
Alanopine +1.402 1 1 14416 9586 1 1 1
Alfentanil -7.8500004 1 1 1 1 1 1 1
Alfentanil -9.0605 1 1 1 1 1 1 1
Allogibberic acid 1 1 1 1 1 1 1
Allogibberic acid +3.2175002 1 1 5682 1 1 1 1
Allosamidine -6.9235 1 1 1 1 1 1 1
alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone 1 1 1 1 1 1 1
alpha,alpha-dimethylallylcyclolobin +1.6240001 1 1 1 1 1 1 5716
alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol 1 1 1 1 1 1 1
alpha-Amylcinnamaldehyde +3.296 1 1 1 1 26029 1 1
alpha-Amylcinnamaldehyde +5.6125 1 1 1 1 1 63272 1
Alpha-D-Fucose +1.1925 1 1 1 1 1 1 1
alpha-EMTBL 1 1 1 1 1 1 1
Alpha-N-Phenylacetyl-L-glutamine 1 1 1 1 1 1 47496
Alpinine 1 1 1 1 1 1 1
Amino acid(Arg-) -0.916 1 1 1 1 1 1 1
Aminofurantoin 41521 61467 1 1 1 1 1
Aminoparathion -1.6865 1 1 1 1 1 1 1
Ammodendrine 1 1 1 1 1 1 1
Ammodendrine +2.118 18851 1 1 1 1 1 1
Amobarbital +1.6295 1 6133 1 1 1 1 1
Amoxapine 1 1 1 20796 1 1 1
AM-toxin I 1 1 1 1 1 1 10421
AN-7 1 1 1 1 1 1 1
Anabasamine 1 1 1 1 1 1 1
Anandamide (20:l, n-9) +13.1025 1 1 1 8012 1 1 1
Anandamide 0-phosphate 1 1 1 1 1 1 1
Anastrozole +1.395 1 1 1 7121 1 1 1
Anastrozole +4.371 1 1 1 1 1 1 1
Anastrozole +4.9919996 1 1 1 1 1 1 1
Anastrozole +5.6375 1 1 1 1 1 1 1
Androsta-1,4-dien-3,17-dione 1 1 1 1 1 1 21709
Angolensic Acid, Methyl Ester +10.139999 1 1 1 1 1 1 1
Anisole 1 1 1 1 1 1 1
Anisole +1.286 1 9185 1 1 1 1 1
Anisole -5.116 1 1 1 1 1 1 1
Ankorine 47028 1 1 1 1 1 1
Anthranilic acid +1.0825 1 1 1 79816 1 1 1
Aprobarbital +4.5874996 1 1 1 1 1 1 1
Aragusteroketal 1 1 10920 1 1 1 1
Arbutin +4.6815 8397 1 1 1 1 1 1
Arctiopicrin 1 1 1 1 1 1 1
Arg Arg Thr +7.943 1 1 1 1 1 1 1
Arg Asn Arg 1 1 1 1 1 1 1
Arg Cys Tyr 1 1 1 1 1 1 1
Arg Gly Arg 1 1 1 1 1 1 1
Arg Leu +1.622 1 1 1 1 1 1 1
Arg Trp Ala 1 1 1 1 1 1 104103
Arg Trp Met 1 1 1 1 1 1 7574
Argininic acid +0.9595 640255 1 1 471557 1 1 1
Argyrolobine -5.8175 1 1 1 1 1 1 1
Artemisiifolin 31830 1 1 19378 1 1 1
Artoindonesianin B +1.053 1 1 6455 1 11185 1 1
Asn Ala Cys 1 1 1 1 92541 1 14787
Asn Ala Cys +3.152 1 1 1 1 1 1 1
Asn His Ile 12928 1 1 1 1 1 1
Asn Thr Thr 1 1 1 1 7703 1 55548
Asn Trp 1 1 90975 1 1 1 1
Asn-Asn-OH -4.483 1 1 1 1 1 1 1
Asp Arg Leu 1 1 1 1 15243 1 1
Asp Met Trp 1 1 1 1 1 1 1
Asp Pro Ala 1 8199 1 1 1 1 1
Asp-Phe 112579 1 1 1 1 1 1
Atenolol +4.1085 1 1 1 194323 128085 1 1
a-Tetrasaccharide 1 1 1 1 1 1 1
Atropaldehyde 1 15122 11468 1 1 1 1
Auramine -10.3725 1 1 1 1 1 1 1
Aureothin -10.5235 1 1 1 1 1 1 1
Baptifoline -5.4105 1 1 1 1 1 1 1
Barbital 1 1 1 1 1 1 1
Benquinox 1 1 1 1 1 1 1
Benzo[ghi]fluoranthene 7932 1 1 1 1 1 1
benzylazanium 1 1 1 1 1 1 1
Benzylsuccinate 1 1 1 1 1 1 1
Benzylsuccinate +5.2735 1 1 1 1 90759 1 1
Bestatin +4.6335 1 1 1 1 1 1 1
beta-Cyclocostunolide 1 1 1 1 1 1 1
Betaine +1.1235 1 1 45741 1 1 1 1
beta-tocotrienol 1 1 1 1 1 1 1
beta-Zearalanol +1.332 1 1 1 1 1 1 1
Bialaphos 1 1 1 1 1 1 1
Binapacryl +4.744 1 6830 1 1 1 1 1
Binapacryl +6.9715004 1 1 1 1 1 1 1
Biopterin 1 1 1 1 1 1 1
Bis(4-hydroxyphenyl)methanol -6.5975 1 1 1 1 1 1 1
Bisdemethoxycurcumin 1 1 1 1 29531 1 1
Bisphenol A bis(chloroformate) 1 1 1 1 1 1 1
Boc-Phe(NMe)-Gly-OMe 24307 1 1 1 1 1 1
Boc-Phe(NMe)-Gly-OMe +0.94200003 1 1 6808 1 14832 1 1
BQ 123 1 1 1 1 1 1 1
Broussinol +1.063 1 1 1 18800 6991 1 1
Broussinol +1.281 1 1 8506 60616 1 1 1
Bruceantin 1 1 1 1 1 1 1
Bruceantin -8.2965 1 1 1 1 1 1 1
Brugine 1 15759 1 1 1 1 1
Butralin +11.841499 1 1 1 1 1 1 66047
Butralin +11.983 1 1 1 1 36410 1 73781
Byakangelicin 1 1 1 1 1 1 1
C10 H Cl N O10 S3 1 1 1 1 1 1 1
C10 H Cl3 N2 O6 S4 1 1 1 71818 1 1 1
C10 H10 N O3 1 6711 1 1 1 1 11786
C10 H11 N5 +1.398 1 20707 1 1 1 1 1
C10 H14 N4 O3 +1.323 50361 1 1 1 1 1 1
C10 H14 N7 O4 1 1 1 38174 1 1 49179
C10 H14 O5 200445 1 1 1 1 10076 1
C10 H14 O5 +4.425 809175 1 1 1 1 43211 1
C10 H14 O6 1 1 1 1 1 1 1
C10 H15 N O5 1 17256 1 1 1 1 1
C10 H22 O4 +6.077 1 1 1 1 1 1 1
C10 H24 S2 1 1 1 1 36543 1 1
C10 H26 Cl N7 O3 1 1 11212 1 1 1 1
C10 H3 Cl3 O10 S5 1 1 1 1 1 1 1
C10 H5 N2 O5 S3 1 1 1 1 1 1 36137
C11 H Cl3 N O9 S5 1 1 1 1 1 1 1
C11 H Cl3 N4 O11 S2 1 1 1 1 1 28542 1
C11 H10 N4 O +4.104 27864 1 1 1 1 1 1
C11 H10 N7 O3 -1.3859999 1 1 1 1 1 1 1
C11 H13 N2 1 1 1 9403 1 1 1
C11 H15 N3 O3 1 1 135860 1 1 1 1
C11 H18 Cl N6 1 1 1 1 1 1 1
C11 H2 O4 S2 1 1 1 1 1 1 1
C11 H2 O4 S2 -0.68050003 1 1 1 1 1 1 1
C11 H21 N2 O2 S 1 1 13542 1 1 1 1
C11 H21 N5 O4 1 1 1 1 1 1 1
C11 H21 N8 O2 1 1 69931 1 1 1 1
C11 H21 N8 O3 1 1 1 1 1 1 1
C11 H28 Cl N5 S 1 1 1 1 1 1 1
C11 H3 Cl N6 O5 S4 1 1 1 1 1 1 1
C11 H30 Cl2 N13 S4 1 1 1 1 1 1 1
C11 H4 N O2 S2 1 1 1 1 19366 1 1
C11 H7 Cl3 N10 O5 S 1 1 1 1 1 1 1
C11 H9 N2 O 1 1 1 1 1 1 1
C12 H10 N2 O3 S 1 1 1 1 1 1 1
C12 H11 N5 O2 1 1 1 1 1 1 1
C12 H13 N5 O 1 1 1 1 1 1 1
C12 H13 O4 1 1 1 1 1 1 43939
C12 H14 1 1 1 1 1 30861 1
C12 H14 N6 1 1 1 1 8121 1 6328
C12 H18 N S3 1 1 1 1 1 1 1
C12 H19 Cl N2 O4 1 1 1 6848 1 1 1
C12 H19 N3 1 1 48420 1 1 1 1
C12 H2 O14 S 1 1 1 1 1 1 1
C12 H22 N7 S2 6115 6559 1 1 1 1 1
C12 H25 N O3 1 1 1 1 1 1 1
C12 H26 N4 O S2 1 1 1 1 1 1 1
C12 H27 Cl N6 O3 1 1 1 1 1 1 1
C12 H27 N3 O 1 1 8913 1 1 1 1
C12 H4 N O5 1 1 1 1 1 1 1
C12 H8 N8 O9 1 1 1 1 1 1 1
C12 H9 N10 O5 S3 1 1 1 1 1 1 1
C12 H9 N2 1 1 1 1 1 1 51070
C12 H9 N5 O +3.081 18178 54498 1 1 1 1 1
C12:5n-1,3,5,7,9 1 1 1 1 1 1 1
C13 H11 N5 1 1 1 1 1 1 1
C13 H11 N5 +5.725 1 1 1 1 1 40123 1
C13 H11 N5 S 1 1 1 1 1 1 64785
C13 H13 N O3 1 30069 1 1 1 1 1
C13 H13 N5 O 1 1 1 1 1 13041 1
C13 H14 Cl O 1 1 1 1 1 1 1
C13 H16 N6 O2 +2.0295 1 1 1 1 1 1 1
C13 H17 N5 1 1 1 1 1 1 1
C13 H17 O4 1 1 1 76902 1 1 55823
C13 H18 N9 O3 1 1 1 1 1 1 1
C13 H19 N8 O 25702 1 14443 1 1 1 1
C13 H2 Cl2 N4 O10 S5 1 1 16650 1 1 1 1
C13 H20 N4 O S 1 1 1 1 1 1 709092
C13 H20 N4 O4 1 1 1 1 1 6900 1
C13 H20 N5 O4 1 1 1 1 1 1 5602
C13 H23 Cl N4 1 1 1 1 1 1 1
C13 H24 N O4 1 1 303677 1 1 1 1
C13 H24 O3 S2 21006 1 1 1 1 1 9618
C13 H25 N O3 +13.1970005 1 1 1 1 1 1 43176
C13 H26 N2 S2 1 11649 1 1 1 1 1
C13 H27 Cl N7 O 1 1 1 1 1 1 1
C13 H27 N O S2 1 1 1 1 1 1 1
C13 H28 N3 O2 S2 22319 1 1 1 1 1 1
C13 H4 Cl2 O5 S3 1 1 1 1 1 25058 1
C13 H6 N O4 S5 1 1 1 1 1 1 1
C14 H Cl3 N O11 S5 1 1 1 1 1 1 1
C14 H10 O20 +6.349 1 1 1 1 1 1 1
C14 H11 Cl3 N10 S5 1 1 1 1 19485 1 1
C14 H13 N2 1 1 1 1 1 1 1
C14 H13 N2 O 24532 19945 1 1 1 1 1
C14 H13 N5 O +3.6065001 18046 1 1 1 1 1 1
C14 H2 Cl2 N2 O13 S5 1 1 1 1 1 1 1
C14 H20 Cl N3 1 1 1 1 1 1 1
C14 H21 Cl N17 O2 1 1 1 1 1 1 1
C14 H21 N3 O2 1 1 36092 1 1 1 1
C14 H23 N O4 S 1 39158 1 1 1 1 1
C14 H24 Cl N2 S 1 1 1 12908 1 1 1
C14 H24 Cl N3 S 21963 1 1 1 1 1 1
C14 H25 N5 O2 1 5929 1 1 1 1 1
C14 H25 N5 O3 1 1 171554 1 1 1 1
C14 H25 N8 O7 1 1 1 1 1 1 1
C14 H29 N3 O2 1 1 1 1 18025 1 1
C14 H29 O2 1 1 30227 1 1 1 1
C14 H3 Cl O8 S2 1 1 1 1 1 1 1
C14 H3 N2 O13 S 1 1 1 1 1 1 1
C14 H4 Cl2 N O5 1 1 1 1 1 1 1
C14 H9 Cl3 N3 O11 S4 1 1 1 35796 1 1 1
C15 H15 Cl 1 1 1 1 1 1 1
C15 H16 O4 S 1 37013 1 1 1 1 1
C15 H2 Cl2 N3 O8 S4 1 1 1 1 1 1 1
C15 H20 Cl O2 20502 1 1 1 1 1 1
C15 H22 N9 1 1 1 1 1 1 1
C15 H29 N O2 +10.1255 1 1 1 1 11547 1 1
C15 H3 Cl N O12 S5 1 1 1 1 1 15490 1
C15 H31 N3 O2 1 1 36085 1 1 1 1
C15 H38 N6 O6 S2 1 1 1 1 1 1 1
C15 H5 Cl N3 O17 1 1 1 1 1 1 1
C15 H5 N2 O3 1 1 1 1 1 1 1
C15 H7 Cl3 O14 S4 1 1 1 1 1 1 1
C16 H Cl N3 O4 S5 1 1 1 1 1 1 1
C16 H15 N O 1 1 1 1 1 1 1
C16 H17 N2 O3 1 1 1 1 1 1 1
C16 H19 N15 O2 1 1 1 19885 1 1 1
C16 H21 N2 O2 17949 1 1 1 20862 1 1
C16 H22 N4 O 1 1 1 1 1 1 1
C16 H26 N14 O3 +3.37 1 1 1 1 1 1 1
C16 H29 N2 S2 1 1 49491 1 1 1 1
C16 H34 O3 +12.2665 1 1 1 1 8955 1 8633
C16 H35 N O 15817 1 1 1 1 1 1
C16 H5 Cl O2 S4 1 1 1 1 1 1 1
C16 H5 Cl3 O7 S5 15549 15039 1 1 1 1 1
C16 H6 S3 1 1 1 1 1 1 1
C16:4n-4,8,10,14 +8.028 79338 1 1 1 1 1 1
C17 H19 N2 O4 1 1 1 1 1 1 1
C17 H21 N16 O6 1 14721 1 1 1 1 1
C17 H21 N5 O3 1 1 1 1 52392 1 1
C17 H24 N2 O3 -7.246 1 1 1 1 1 1 1
C17 H3 Cl O14 S5 17976 1 1 20610 1 1 1
C17 H31 N2 1 1 1 1 1 1 1
C17 H32 O S2 1 1 1 5731 1 5954 1
C17 H35 N8 1 1 1 1 15511 1 1
C17 H42 N9 S2 1 1 1 1 1 1 7615
C17 H44 N16 O7 1 1 1 1 21173 1 1
C17 H5 N2 O3 1 1 1 1 1 1 1
C17 H6 N3 O10 1 1 1 1 1 1 1
C17 N2 O10 S 137222 1 1 1 1 1 1
C18 H18 N6 O2 +6.5605 1 1 1 1 1 1 60191
C18 H19 N2 O22 +6.6775 1 1 1 175403 1 1 1
C18 H2 Cl2 N O10 S5 1 1 1 1 1 1 1
C18 H21 N12 O4 1 1 1 10102 1 1 1
C18 H22 O S 1 1 27649 1 1 1 5764
C18 H25 N O2 S 1 1 1 1 1 1 1
C18 H27 N2 O20 57666 1 1 1 1 1 1
C18 H32 N4 O5 S2 1 1 1 1 8822 1 1
C18 H34 O14 1 1 1 1 1 1 1
C18 H41 N5 O7 1 1 1 1 1 1 1
C18 H50 N14 O7 S 1 1 1 1 1 1 42190
C18 H7 N6 O11 1 1 1 1 1 1 1
C19 H Cl O14 S5 1 1 1 1 1 1 1
C19 H22 N14 O7 1 1 1 1 1 1 1
C19 H26 Cl2 N5 O11 S2 40906 1 1 1 1 1 1
C19 H26 N11 O 1 1 1 1 1 1 8345
C19 H27 N17 1 1 1 1 1 1 1
C19 H32 N4 O6 113022 1 1 1 1 1 1
C19 H35 Cl N8 O8 1 1 1 1 1 1 1
C19 H36 N10 1 1 1 1 1 1 1
C19 H36 N16 O2 1 1 1 1 1 1 1
C20 H Cl N O3 S 1 1 1 1 9585 1 1
C20 H11 N9 1 9003 1 1 1 1 1
C20 H19 S5 1 1 1 1 1 1 1
C20 H21 Cl N3 O2 1 1 1 1 1 1 1
C20 H3 N3 O10 S 1 1 1 1 1 1 1
C20 H30 N2 O5 68050 1 1 1 1 1 1
C20 H33 Cl N6 O9 1 1 1 1 14317 1 1
C20 H34 N7 +11.9965 1 1 1 1 28105 27123 1
C20 H34 N7 O2 1 1 1 1 1 1 1
C20 H39 N4 1 1 1 1 1 1 9325
C20 H43 N 1 1 1 1 1 1 1
C20 H7 Cl3 N4 O4 S5 1 1 1 22474 20827 1 1
C21 H N O18 S2 1 1 1 1 1 1 1
C21 H25 N14 1 1 1 1 1 1 1
C21 H25 N18 O6 1 1 1 1 1 1 1
C21 H26 N18 O4 1 1 1 1 1 1 1
C21 H26 N24 O3 -3.16 1 1 1 1 1 1 1
C21 H3 Cl3 O13 S5 1 1 1 1 1 1 1
C21 H40 O15 1 1 39318 1 1 1 1
C21 H45 N +13.127001 1 1 1 1 1 21703 1
C21 H50 N8 O9 S 21110 1 1 1 1 1 1
C21 H52 N16 O9 1 1 1 1 1 1 31836
C22 Cl2 O16 S5 1 1 1 1 1 1 17992
C22 H10 N6 O4 1 1 1 1 1 1 1
C22 H18 N3 O13 S3 1 1 1 1 1 1 1
C22 H23 N13 1 1 1 1 1 1 1
C22 H26 N6 1 1 1 1 1 1 10037
C22 H3 Cl O21 S4 1 1 1 1 1 1 1
C22 H31 N10 O S 1 1 1 1 1 1 1
C22 H33 N20 O5 1 1 1 1 1 1 24749
C22 H35 N14 O 1 1 1 1 1 1 1
C22 H42 N3 O17 -3.3484998 1 1 1 1 1 1 1
C22 H43 N4 O20 -3.3470001 1 1 1 1 1 1 1
C22 H45 N O3 +11.782 1 1 1 5695 1 1 1
C23 H12 N11 O13 +6.487 17377 1 1 1 1 1 1
C23 H12 N13 O13 28322 1 1 1 1 1 1
C23 H24 N11 O 1 1 1 1 1 1 1
C23 H25 Cl N10 O 1 1 1 1 1 1 1
C23 H33 Cl N7 -8.3965 1 1 1 1 1 1 1
C23 H33 N22 11077 1 1 1 1 1 1
C23 H34 N7 O2 12014 1 1 1 1 1 1
C23 H36 N7 O2 25868 1 1 1 1 1 1
C23 H47 N8 O3 1 1 1 1 1 1 1
C24 H24 N16 O3 1 1 1 1 1 1 1
C24 H29 N12 1 1 1 1 1 1 1
C24 H31 Cl N4 O8 1 1 1 1 1 1 1
C24 H33 N22 O7 1 1 1 1 1 1 1
C24 H40 N5 O7 S3 1 1 1 1 1 1 1
C24 H43 Cl N5 S3 1 1 10519 1 1 1 1
C24 H44 O18 +3.54 1 1 1 1 76317 1 1
C24 H47 Cl N5 S3 1 1 1 1 1 1 1
C24 H49 N8 O4 1 1 1 1 1 1 1
C24 H7 O22 S 1 1 1 43269 1 1 1
C25 H Cl N2 O5 S 1 1 1 1 1 1 1
C25 H O9 S5 1 1 1 1 1 1 1
C25 H2 N O22 1 1 1 53856 1 1 1
C25 H27 N2 O3 1 1 13018 1 1 1 1
C25 H29 N2 O5 S 1 1 19105 1 1 1 1
C25 H29 N3 O4 1 1 1 1 81173 1 1
C25 H34 N23 O 1 1 1 1 11669 1 1
C25 H36 N7 O2 1 1 1 1 1 1 1
C25 H4 N O24 1 1 1 1 1 1 1
C25 H41 Cl3 N3 O14 S 1 1 1 1 1 1 1
C25 H49 N5 O11 1 1 1 1 1 1 1
C25 H5 N2 O23 1 1 1 25330 1 1 1
C25 H51 N15 O7 1 1 1 32416 1 1 1
C25 H57 Cl2 N21 O5 1 1 1 1 1 1 1
C25 H7 1 1 1 1 1 1 1
C26 H14 N6 O26 +6.53 1 1 1 33997 1 1 1
C26 H17 N9 1 1 1 1 1 1 1
C26 H19 Cl N14 O7 S4 1 1 1 1 1 1 1
C26 H27 N11 O4 1 1 1 1 1 1 1
C26 H32 N O2 S4 1 14256 1 1 1 1 1
C26 H34 Cl O28 S4 -3.5065 1 1 1 1 1 1 1
C26 H40 O8 34780 1 1 1 1 1 1
C26 H40 O8 +6.901 1 1 1 1 1 1 1
C26 H50 N3 O20 1 1 1 1 1 1 1
C26 H53 Cl N S2 1 1 1 1 1 1 1
C26 H54 Cl2 N4 O5 S2 1 1 1 1 1 1 1
C27 H24 N21 1 1 1 1 1 1 14271
C27 H3 Cl3 N2 O7 S4 1 1 1 12715 1 1 1
C27 H32 N19 O 1 1 1 1 1 1 1
C27 H37 Cl N21 O8 1 1 1 1 1 1 1
C27 H50 O19 1 1 1 1 211360 1 1
C27 H53 N9 O18 1 1 1 1 1 1 1
C27 H61 Cl2 N19 S 1 1 1 1 1 1 1
C28 H25 N8 O 1 1 1 1 12721 1 12169
C28 H26 N6 O4 -8.342501 1 1 1 1 1 1 1
C28 H28 N19 1 1 1 1 11634 1 13783
C28 H3 Cl N3 S 1 1 1 1 1 1 1
C28 H30 N19 O3 1 1 1 1 1 1 1
C28 H31 O S 1 1 1 1 1 1 1
C28 H33 Cl N14 O S2 1 1 1 1 1 1 18231
C28 H38 N4 O4 167482 1 1 13788 1 1 1
C28 H40 N10 O2 1 1 1 1 1 1 1
C29 H17 Cl N14 O 1 1 1 13496 1 1 1
C29 H21 N6 O28 1 1 1 1 1 1 1
C29 H22 Cl N4 O29 S -1.3155 1 1 1 1 1 1 1
C29 H22 N10 O4 1 1 1 1 1 1 1
C29 H24 N10 O4 1 1 1 1 1 1 1
C29 H29 N7 1 1 1 1 1 1 1
C29 H36 N16 O2 1 1 1 1 1 1 1
C29 H40 O3 1 1 1 1 1 1 1
C29 H45 O2 S2 1 1 1 1 14791 1 1
C29 H46 N8 S4 1 1 1 1 1 1 21423
C29 H47 N20 O2 15594 1 1 1 1 1 1
C29 H49 Cl N7 O18 1 1 1 1 1 1 1
C29 H54 O3 S3 37801 1 1 1 1 1 1
C29 H56 N17 O3 S2 1 1 1 1 1 1 1
C29 H66 N26 O4 1 1 1 1 1 1 1
C3 H Cl O6 S2 1 1 1 1 1 147822 199328
C3 H13 N4 S2 1 1 1 1 1 1 155543
C3 H2 Cl2 N O2 S4 1 1 1 1 1 1 1
C3 H4 Cl2 O S3 1 1 1 1 1 1 1
C3 H4 Cl2 S 1 360562 1 1 1 1 1
C3 H5 Cl3 O S2 1 1 1 1 1 1 1
C3 H6 Cl N2 O2 1 1 1 1 1 1 1
C3 H6 N2 O S2 -0.8065 1 1 1 1 1 1 1
C3 H7 N6 1 1 1 1 1 1 1
C3 H7 N6 S2 1 35046 1 1 1 1 1
C30 H21 N6 O2 1 1 1 1 1 1 1
C30 H23 N7 O4 1 1 1 1 1 1 1
C30 H23 N7 O4 -5.3570004 1 1 1 1 1 1 1
C30 H26 N4 O6 1 1 1 1 1 1 1
C30 H30 N16 O 1 1 1 1 1 1 10548
C30 H34 N22 O5 1 1 1 1 11936 1 1
C30 H35 N15 O3 1 1 1 1 1 1 1
C30 H52 Cl N23 O3 S3 1 1 1 1 1 1 1
C30 H61 Cl2 N7 O16 1 1 1 1 1 1 1
C31 H22 N8 O3 1 1 1 1 1 1 1
C31 H24 Cl N O30 S -1.8645 1 1 1 1 1 1 1
C31 H36 N O2 1 1 8830 1 1 1 1
C31 H37 N28 O2 -6.6619997 1 1 1 1 1 1 1
C31 H38 N25 O5 1 1 1 1 1 1 1
C31 H40 N7 O7 1 1 1 1 1 1 1
C31 H41 Cl N10 S3 1 1 1 1 1 1 1
C31 H43 Cl O4 1 8407 1 1 1 1 1
C31 H46 N12 O8 S3 1 1 1 1 1 1 1
C31 H47 N8 O8 1 1 1 1 1 1 1
C31 H49 N17 O3 18170 1 1 1 1 1 1
C31 H62 Cl3 N7 O20 S 1 1 1 1 1 1 1
C32 H18 N4 O29 1 1 1 1 17092 1 13590
C32 H20 N6 O29 S -0.6925 1 1 1 1 1 1 1
C32 H24 N2 O30 S2 1 1 1 1 1 1 1
C32 H39 Cl N3 54167 1 1 1 1 1 1
C32 H40 N11 O2 +8.012501 1 1 1 1 1 1 1
C32 H44 N16 1 1 1 1 12296 1 32487
C32 H50 N20 O14 1 1 30772 1 1 1 1
C32 H50 O11 -6.6385 1 1 1 1 1 1 1
C32 H68 Cl3 N12 S 1 1 1 1 1 1 1
C32 H70 Cl2 N16 O2 S 1 1 1 1 1 1 1
C33 H2 N3 O17 1 1 1 16556 1 1 1
C33 H24 N14 O4 1 1 1 1 1 1 1
C33 H28 N18 O10 1 1 1 1 1 1 1
C33 H33 N8 13515 1 1 1 1 1 1
C33 H39 N25 O3 1 5537 1 1 1 1 1
C33 H45 Cl N4 O14 1 1 1 1 1 1 1
C33 H46 N4 O7 +6.729 1 1 1 1 1 1 1
C33 H66 N3 O13 S4 1 1 23606 1 1 1 1
C34 H62 N6 O24 1 1 71487 1 1 1 1
C34 H63 N12 1 8112 1 8815 1 1 1
C34 H72 N6 O2 1 1 1 1 1 1 1
C35 H45 O12 1 1 1 1 1 1 23977
C35 H62 N25 O2 1 1 1 1 1 1 1
C35 H67 N15 O3 1 1 1 1 1 1 1
C35 H75 N3 O4 1 1 1 1 1 1 1
C35 N O16 1 1 1 37605 1 1 1
C36 H29 N20 1 1 1 1 1 1 1
C36 H31 N11 1 1 1 1 1 1 26216
C36 H67 Cl2 N10 S 1 1 1 1 1 1 1
C36 H71 Cl N7 O S3 1 1 1 1 1 1 1
C36 H74 N2 O4 1 1 1 1 1 1 1
C37 H35 Cl N6 O3 1 1 1 1 1 1 1
C37 H42 N2 O2 1 1 1 1 1 1 1
C37 H54 Cl N16 O 1 58027 1 1 1 1 1
C37 H57 N29 O 1 1 1 1 1 1 1
C37 H73 N5 O3 S 1 1 1 1 1 1 35985
C37 H75 N2 O S 1 1 1 1 1 1 1
C37 H80 N15 O3 +13.606 1 1 1 1 1 1 10928
C38 H30 N4 O2 1 1 1 1 1 1 1
C38 H58 N10 O2 1 1 1 1 1 1 1
C38 H71 N3 O 1 1 1 1 1 1 1
C38 H75 N3 S 1 1 1 1 1 1 1
C38 H83 Cl2 N6 O 1 1 1 1 1 1 1
C38 H84 N7 O S4 1 1 1 1 1 1 1
C39 H25 N3 O2 1 1 1 1 1 1 1
C39 H31 N6 O4 1 1 1 1 1 1 1
C39 H41 N2 1 1 1 1 1 1 1
C39 H44 N O4 S 1 1 1 1 1 1 1
C39 H58 O19 S 1 1 1 1 1 1 1
C4 Cl2 N S 1 1 1 1 1 1 1
C4 H Cl N O6 S3 1 1 1 1 1 1 1
C4 H Cl3 O3 S3 1 1 1 1 1 1 1
C4 H12 Cl N2 1 1 1 1 1 1 22836
C4 H12 N3 O3 +2.644 15480 1 1 1 18369 1 1
C4 H2 Cl2 N O4 S 1 1 1 1 1 1 1
C4 H2 N3 S2 1 1 1 1 1 1 1
C4 H3 Cl O6 S2 1 44321 1 1 1 1 1
C4 H4 Cl N4 O2 S 1 1 1 1 1 1 1
C4 H5 Cl3 N3 O2 S4 1 1 1 1 21144 1 1
C4 H5 N O +0.941 1 1 1 1 1 1 1
C4 H8 Cl2 1 1 1 1 1 1 1
C4 H9 N S 1 1 1 1 1 1 1
C40 H37 N7 1 1 1 1 1 1 1
C40 H51 N15 O2 1 1 1 1 1 1 1
C40 H57 Cl N3 O4 1 8977 1 1 1 1 1
C40 H64 Cl3 N3 O14 1 1 1 1 1 1 1
C40 H70 Cl3 N2 O6 S2 1 1 1 1 1 1 1
C40 H73 Cl2 N2 1 1 1 1 1 1 1
C40 H73 N O 1 1 1 1 1 1 1
C40 H76 Cl3 O2 1 1 1 1 1 1 1
C40 H85 N22 O3 1 1 1 1 1 1 1
C41 H48 N5 O2 1 1 1 1 1 1 1
C41 H58 N28 1 1 1 1 1 1 1
C41 H68 N26 O4 1 1 1 1 1 1 1
C41 H69 N2 O4 1 1 1 1 1 1 1
C41 H82 Cl3 N5 O 1 1 1 1 1 1 1
C42 H43 N O2 1 1 1 1 1 1 1
C42 H45 N8 O3 1 5648 1 1 1 1 1
C42 H65 N5 1 1 1 1 1 1 1
C42 H73 1 1 1 1 1 1 1
C43 H61 N19 O2 1 1 1 1 1 1 6024
C44 H37 Cl N4 O 1 1 1 1 1 1 1
C44 H61 Cl N12 O4 1 1 1 1 1 1 1
C44 H69 N18 O3 S2 1 1 1 1 1 1 1
C44 H73 N S4 1 1 1 1 1 1 1
C44 H88 N6 S 24225 1 1 1 1 22040 1
C45 H56 N16 1 1 1 1 1 1 1
C45 H57 Cl N16 1 1 1 1 1 1 1
C45 H70 N10 O4 1 1 1 1 1 1 1
C46 H52 N2 O13 1 1 1 1 1 1 1
C46 H59 N18 +12.502501 11321 1 1 1 1 1 1
C46 H63 N10 O8 1 1 1 1 1 1 1
C47 H24 Cl N10 O 1 1 1 10148 1 1 1
C47 H41 N4 O4 S4 1 1 6108 1 1 1 1
C47 H70 N7 O5 1 1 1 1 1 1 1
C47 H96 N4 S3 14930 1 5923 1 1 1 1
C48 H74 N14 1 1 1 1 1 1 1
C49 H44 N O4 S3 1 1 1 1 1 1 1
C49 H69 N3 1 1 6561 1 1 1 1
C49 H77 O5 S3 1 1 1 1 1 1 1
C5 H Cl N2 O2 S5 1 1 1 20727 1 1 1
C5 H Cl2 N S3 1 1 1 1 1 1 19843
C5 H11 Cl N O3 S5 1 1 1 1 1 1 1
C5 H2 Cl2 N O2 S5 26579 1 1 1 1 26232 1
C5 H2 O4 S2 1 1 1 1 8552 1 1
C5 H4 Cl2 N3 O2 S4 1 1 1 1 20176 1 1
C5 H5 O2 S 1 1 26855 1 1 1 1
C5 H8 Cl3 O10 S 1 1 1 41346 1 1 1
C5 H8 N O2 +1.4024999 1 1 1 289308 1 1 1
C5 H9 N3 O 1 1 44382 1 1 1 1
C5 N2 O S3 1 1 1 1 1 1 1
C50 H59 N3 O6 S3 1 1 1 1 1 1 1
C51 H110 N5 O S 1 1 1 18287 1 1 1
C53 H63 N10 O 1 1 1 12933 1 1 1
C53 H66 S5 1 1 1 1 1 1 1
C53 H79 N2 20982 1 1 1 1 1 1
C54 H63 Cl N8 O3 1 1 1 1 1 1 1
C57 H70 O4 S 1 1 1 1 1 1 1
C59 H102 N S3 1 1 1 1 1 1 1
C6 Cl2 O5 S3 1 1 1 1 1 1 1
C6 H Cl3 N O8 S3 1 1 1 1 1 1 1
C6 H Cl3 N2 O2 S5 1 1 1 1 1 1 1
C6 H Cl3 N3 O5 1 23152 1 1 1 21438 1
C6 H Cl3 N4 O2 S3 1 1 1 1 1 1 1
C6 H O8 S 1 1 1 1 1 1 1
C6 H O8 S -9.941999 1 1 1 1 1 1 1
C6 H11 Cl3 N O4 1 1 1 1 1 1 1
C6 H12 N4 O S 1 1 1 1 1 1 1
C6 H12 N4 S +1.1105 1 1 1 1 22365 1 11782
C6 H14 O4 +2.148 1 1 1 1 1 1 1
C6 H15 Cl2 N4 1 6805 1 1 1 1 1
C6 H2 Cl2 O5 S4 1 1 1 1 1 1 1
C6 H2 N2 O5 S2 1 1 1 1 1 22122 1
C6 H5 Cl3 N4 O S5 1 1 1 1 1 1 1
C6 H7 Cl3 S 1 1 1 1 1 1 1
C6 H7 N2 1 1 1 1 1 1 1
C6 H7 N3 +1.2019999 1 1 1 1 1 1 1
C7 H Cl O6 S5 1 1 1 1 1 1 1
C7 H Cl3 N O2 S5 1 28119 1 1 1 1 20241
C7 H Cl3 O9 S3 1 1 1 1 1 1 1
C7 H12 N2 O2 1 14168 1 1 30304 1 1
C7 H13 Cl3 N3 O S2 1 1 1 1 1 1 1
C7 H13 N3 O2 1 1 1 1 13850 1 20204
C7 H16 N3 S2 1 1 1 1 1 1 1
C7 H18 Cl N9 O 1 1 1 15686 1 1 1
C7 H18 N3 O7 S 1 1 1 9762 1 1 1
C7 H2 Cl2 N2 O4 S4 1 1 1 1 1 1 1
C7 H2 N3 S4 1 1 1 1 1 1 1
C7 H22 Cl N6 O2 1 1 1 1 1 1 1
C7 H3 Cl3 N2 O3 S3 1 1 1 1 1 1 1
C7 H6 26402 1 1 1 1 1 28849
C7 H7 Cl2 N O3 S 1 1 1 1 1 1 1
C75 +7.8009996 1 1 1 1 1 1 1
C75 -5.0664997 1 1 1 1 1 1 1
C8 H Cl N2 O8 S3 1 1 1 1 1 1 1
C8 H11 N O3 1 15340 1 1 1 1 1
C8 H11 N O4 +2.0525 1 40940 1 1 1 1 1
C8 H14 N7 1 1 1 1 28340 1 1
C8 H15 N2 S +0.99300003 1 10335 1 1 1 1 1
C8 H15 N5 O2 1 1 1 1 1 1 1
C8 H15 N6 O2 1 1 1 1 1 1 1
C8 H16 Cl N2 O5 S 1 1 1 1 1 1 1
C8 H16 Cl N3 O2 1 1 1 1 1 1 1
C8 H16 Cl O 1 1 1 1 1 1 1
C8 H17 Cl3 N O2 S4 1 1 1 1 1 1 1
C8 H17 N O3 +1.6775 1 1 1 1 1 1 1
C8 H17 N3 O3 S 1 1 1 1 1 1 1
C8 H18 N2 O2 1 1 282295 1 1 1 111186
C8 H2 O 1 1 1 1 1 1 1
C8 H4 Cl2 N3 O6 S5 1 1 1 1 1 1 24556
C8 H5 Cl3 N2 O6 S5 1 1 1 1 1 1 1
C8 H5 N O3 1 1 1 1 1 1 1
C8 N2 O S 1 1 1 1 148000 1 1
C9 Cl2 S5 1 1 1 1 1 1 1
C9 H Cl3 O S 1 1 1 1 1 1 21095
C9 H14 N2 O S 1 1 48070 1 1 1 1
C9 H15 Cl N5 O4 S 1 1 1 1 1 1 1
C9 H15 N O4 +3.505 1 1 1 1 1 1 1
C9 H16 N5 O4 1 1 1 1 1 1 1
C9 H17 Cl3 N2 O9 S 1 1 1 1 1 1 1
C9 H19 N O3 S 1 1 1 1 1 1 1
C9 H21 N O7 +1.622 1 1 1 40156 1 1 1
C9 H3 Cl3 N3 O S2 27992 1 1 1 1 1 20712
C9 H3 Cl3 O3 S5 1 1 1 1 1 1 14712
C9 H3 Cl3 O6 S4 22906 1 1 1 1 1 1
C9 H7 N5 +1.1255 1 1 1 1 1 1 1
C9 H8 N7 O 26387 1 1 1 1 1 1
Caffeine +1.4095 21921 1 1 1 1 1 1
Calystegin B2 1 11324 13207 1 1 1 1
Cancentrine -3.2965 1 1 1 1 1 1 1
Candletoxin A 1 1 1 1 163274 1 1
Candletoxin A +9.2455 13907 1 1 1 1 1 131513
Canthiumine 1 1 1 1 1 1 1
Canthiumine +6.822 1 1 1 1 1 1 1
Canthiumine +7.2945 1 1 1 1 1 1 1
Capillone 1 1 1 1 1 1 1
Capryloylglycine +1.3965 1 1 1 1 1 1 1
Carbofuran 1 1 1 1 1 1 1
Carboxyprimaquine -6.1990004 1 1 1 1 1 1 1
Cardiogenol C 1 1 1 1 1 1 1
Carolinianine +3.992 1 17441 33298 1 1 1 1
Carteolol +4.0994997 26161 1 101528 1 1 1 1
Carteolol +5.2475 1 12221 46048 1 1 1 1
Caryoptin 1 1 1 1 1 1 1
Caryoptin +5.3710003 1 1 1 1 1 1 1
Castanospermine 1 1 1 1 1 1 1
Catechin 7-O-beta-D-xyloside 1 1 1 1 1 1 1
Cavinine 1 1 8455 1 1 1 1
CAY10485 1 1 1 1 1 1 1
CAY10487 1 1 1 1 1 1 1
CAY10506 1 1 1 1 1 1 1
CAY10568 1 1 1 1 1 1 39990
CAY10574 1 1 1 1 1 1 1
CAY10606 1 1 1 1 29938 1 1
CAY10606 +1.4035 1 1 28030 1 33402 1 1
CAY10622 1 1 1 1 1 1 1
CAY10622 +5.2185 1 1 1 1 1 1 1
CAY10625 -6.2405 1 1 1 1 1 1 1
Ceanothine B 1 1 1 1 1 1 1
Cephabacin F3 +6.6805 1 1 1 14091 1 1 7436
Cephabacin F3 +6.7469997 1 1 1 15098 1 1 12454
Cephabacin F3 +6.823 1 1 1 23865 1 1 31170
Cephabacin F3 -0.8915 1 1 1 1 1 1 1
Cephabacin F3 -6.6495 1 1 1 1 1 1 1
Cephabacin F3 -6.733 1 1 1 1 1 1 1
Cephabacin F3 -6.8105 1 1 1 1 1 1 1
Cer(d18:2/20:0) 1 1 1 1 1 1 1
Cerasin 1 1 1 1 1 1 1
Chlordecone -0.8825 1 1 1 1 1 1 1
Chlorhexidine -3.4520001 1 1 1 1 1 1 1
Chlormadinone acetate -10.1145 1 1 1 1 1 1 1
Cholic acid glucuronide +6.2195 10229 1 1 1 1 1 20128
Cholic acid glucuronide +7.535 1 1 1 1 1 1 1
Choline sulfate 1 25971 1 1 1 1 1
Cimetidine 1 1 13828 1 1 1 1
Cimifugin 1 1 1 1 1 1 1
Cinncassiol C3 1 1 1 1 1 1 1
Cinncassiol E 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +1.1255 1 31481 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.1765003 1 1 1 1 1 1 1
cis-ACCP +1.161 11510 1 1 18158 1 1 1
Citrus Red No.2 32538 1 1 1 1 1 1
Clobetasol propionate 1 1 1 1 1 1 1
Clofazimine 1 1 1 1 1 1 1
Clofazimine -8.395 1 1 1 1 1 1 1
CMP-N-acetylneuraminic acid -3.3475 1 1 1 1 1 1 1
Colchicine 1 1 1 1 1 1 1
Convolvine 1 1 1 1 1 1 1
Costunolide 1 1 1 1 1 1 1
Coumatetralyl 1 1 1 1 1 1 1
Coumatetralyl +4.1685 1 1 1 1 1 1 1
Coumermic acid 1 1 1 1 1 1 1
Crenatine A 1 1 1 1 1 1 1
Crenatine A -6.9795 1 1 1 1 1 1 1
Crenatine A -7.627 1 1 1 1 1 1 1
Crotanecine +1.003 1 1 1 1 1 1 1
Cucurbitacin S 1 1 1 39828 1 1 1
Cumene 1 1 1 1 1 1 1
Cyanotriphenylborate 1 1 1 1 1 1 1
Cyanotriphenylborate +1.6265 1 16954 11434 1 1 1 1
Cycleanine +7.947 1 1 1 1 1 1 139194
Cycleanine +8.1725 1 1 1 1 1 1 60602
Cycloheximide 1 1 1 1 1 1 1
cyclohexylammonium +3.5630002 1 1 1 1 1 1 1
Cycluron +1.806 1 1 15509 1 1 1 1
Cyflufenamid 1 1 1 1 1 1 1
Cymather aldehyde methyl ester 1 1 22452 1 1 1 1
Cymather aldehyde methyl ester +5.3450003 1 1 1 1 1 1 1
Cymoxanil -3.231 1 1 1 1 1 1 1
Cys Lys His 1 1 1 1 1 1 1
Cys Pro +3.4285002 1 1 1 1 1 1 1
Cys Thr His 1 1 1 1 1 1 1
Cytosine 1 1 1 1 1 1 1
Darlingine +3.074 1 86192 1 1 1 1 1
D-Aspartic acid +1.1485 1 12828 1 1 1 1 1
Dauricine +6.7705 1 1 1 1 1 1 9141
Deacetyldiltiazem 1 1 1 1 1 1 1
Deacetylisoipecoside 1 13072 1 1 1 1 1
Deazaflavin 1 1 1 1 1 1 1
Debromoaplysiatoxin 1 1 1 1 1 32637 1
Debromoaplysiatoxin -11.81 1 1 1 1 1 1 1
Debromohymenialdisine 1 1 1 1 1 1 1
Debromohymenialdisine -1.6155 1 1 1 1 1 1 1
Decanoyl m-Nitroaniline 1 1 1 1 1 1 1
Decoside -7.8605003 1 1 1 1 1 1 1
Decoside -7.888 1 1 1 1 1 1 1
Dehydroabietamide 1 1 42246 1 1 1 1
Dehydrofalcarinone +4.764 1 1 12199 1 37166 1 1
Demethylcitalopram 1 1 252653 195895 1 1 1
Deoxygedunol Acetate 1 1 1 1 1 1 1
Deoxygomisin A 1 1 1 1 1 1 1
Deoxygomisin A -6.42 1 1 1 1 1 1 1
Deoxygomisin A -7.4995003 1 1 1 1 1 1 1
Deoxyguanidinoproclavaminic acid -1.128 1 1 1 1 1 1 1
Deoxymiroestrol +11.6095 1 1 1 1 1 1 1
Depdecin 106279 1 1 1 1 1 1
Descarboethoxyloratadine +5.211 1 15067 1 1 1 1 1
Desethyl-N-acetylprocainamide 1 1 11912 1 1 1 1
Desmetryn +1.628 1 1 1 1 1 1 10673
Dexfenfluramine 1 1 1 1 1 1 1
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.606501 1 1 1 1 1 1 29335
DG(24:1(15Z)/20:0/0:0) 1 1 1 1 1 1 1
D-Glucosyldihydrosphingosine 10807 1 1 1 1 1 1
Diacetyl -1.388 1 1 1 1 1 1 1
DIBOA 1 1 1 1 1 1 1
DIBOA +0.925 1 10440 1 1 1 1 1
Dibutyl phthalate 1 1 1 1 1 1 1
Dibutyl succinate +1.612 1 1 16587 1 1 1 1
Dibutyl succinate +8.201 1 1 1 1 1 1 1
Dibutyl succinate -5.2425003 1 1 1 1 1 1 1
Dibutyl succinate -5.2720003 1 1 1 1 1 1 1
Dicamba +0.8355 1 1 1 1 1 1 1
Didanosine 1 1 1 1 7484 1 1
Di-demethylcitalopram 1 1 58182 58882 1 1 1
Diethatyl-ethyl 1 1 1 1 1 1 1
Diethyl Oxalpropionate -3.4299998 1 1 1 1 1 1 1
Diethyl Oxalpropionate -3.8175 1 1 1 1 1 1 1
Diethyl sulfate 1 1 1 1 1 1 1
Diflubenzuron 1 1 1 1 1 1 1
Diflunisal 1 1 23364 1 1 1 1
Dihydroaceanthrylene 1 1 1 1 1 1 1
Dihydroartemisinin 1 1 1 1 1 1 1
Dihydrocelastrol 1 1 1 1 1 1 1
Dihydroceramide C2 1 1 1 1 1 1 1
Dihydrolevobunolol +8.8165 1 18042 1 470984 1 1 1
dihydrophaseic acid 4-O-beta-D-glucoside 1 1 1 1 1 1 1
Dihydroxycarteolol M1 -5.468 1 1 1 1 1 1 1
Dihydroxycarteolol M2 1 1 1 1 1 1 1
Dihydroxymelphalan +1.393 1 26323 12692 1 1 1 1
Dihydroxymelphalan +1.6185 1 1 1 1 1 1 6637
Dihydroxymelphalan +4.1525 1 1 1 1 1 1 1
Dihydroxymelphalan +4.6635 1 21644 1 1 1 1 1
Dikegulac 1 1 1 1 1 1 1
Dillenetin 5-glucoside-7-glucuronide 1 1 1 61826 1 1 1
Dimepiperate +1.6185 1 1 1 1 1 1 1
Dimethachlor 1 231003 1 1 1 1 1
Dinoterb 1 1 1 1 1 1 1
Dioscorine 1 1 1 1 1 70132 1
Dioxacarb +3.646 1 1 15639 1 1 1 1
Diphenylmethylphosphine 1 1 1 1 1 1 1
Diphenylmethylphosphine oxide 1 1 1 1 1 1 1
Disperse Blue 1 1 1 1 1 1 1 1
DMPO +4.5585003 1 1 1 32034 1 1 1
Docosahexaenoyl Glycine +5.3900003 20784 1 1 1 1 1 29688
Docosahexaenoyl Serotonin +6.1330004 1 1 1 1 1 1 1
Docosahexaenoyl Serotonin +9.9995 1 1 1 1 1 1 1
Dolastatin 16 1 1 1 1 1 1 1
Dolichotheline 1 199990 33773 1 1 1 1
Dopamine 3-O-sulfate -3.3715 1 1 1 1 1 1 1
Dothistromin 1 1 1 1 1 1 1
D-Phenyllactic acid 1 1 1 20137 1 1 1
D-Phe-Pro-Arg-CH2Cl +9.0835 1 1 1 1 7939 1 1
Dyphylline +1.091 25845 1 1 1 1 62244 1
Dyphylline +1.308 1 1 1 1 1 1 1
E-64 +3.1585002 1 21586 7564 1 1 1 1
Elaeokanine C 1 32051 1 1 1 1 1
Endothal -1.188 1 1 1 1 1 1 1
Enicoflavine +3.3235 1 1 1 1 1 1 1
ent-15-epi-15-F2c-IsoP 1 1 1 1 1 1 1
ent-8-iso Prostaglandin F2? 1 1 1 1 1 1 1
ent-8-iso Prostaglandin F2? +7.692 1 1 1 1 1 1 1
ent-Corey PG-Lactone Diol +6.59 1 1 1 1 1 1 20570
Eosin 1 1 1 1 1 1 1
Epicatechin 5,7,3'-trimethyl ether 1 5394 1 1 1 7844 1
epinephryl borate opthalmic solution 1 1 1 7776 1 1 1
Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- 1 1 1 1 1 1 19047
Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- 1 1 1 1 1 1 1
Erioflorin methacrylate 1 1 1 1 1 1 11271
Erythrohydrobupropion 1 231568 1 1 1 1 1
Erythrohydrobupropion +6.5915003 1 1177557 1 1 1 1 1
Escitalopram 1 1 142787 96508 1 1 1
Esmeraldic acid 1 1 1 1 1 1 1
Esmolol +3.1445 1 7636 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.879499 1 1 1 1 5930 1 1
Estradiol-17-phenylpropionate +10.0165 1 1 1 1 1 1 1
Estriol Methyl Ether 1 1 1 1 1 1 1
Ethadione -3.392 1 1 1 1 1 1 1
Ethambutol aldehyde +1.3275 1 1 1 1 1 1 1
Ethambutol aldehyde +4.51 1 1 32182 1 45253 1 1
Ethanolamine 1 1 1 1 1 1 1
Ethenodeoxyadenosine 1 20780 1 1 1 1 1
Ethephon 1 1 1 1 1 1 1
Ethosuximide M3 glucuronide 1 1 1 1 1 1 8817
Euphornin 1 1 1 1 1 1 1
Euxanthone +0.956 1 1 1 1 1 1 83481
Evadol +8.150499 1 1 1 13067 1 1 1
Evoxanthidine 1 1 1 1 1 1 1
Fagomine +1.188 1 1 1 1 1 1 1
Fenapanil 1 1 1 1 1 1 1
Fenirofibrate 1 1 1 1 1 1 1
Fenoxycarb 1 1 1 1 1 5302 1
Fenuron +3.3249998 1 262341 1 1 1 1 45390
Feruloylagmatine 1 1 1 1 29972 1 1
Feruloylputrescine +3.843 1 1 1 1 1 1 1
Flecainide 6114 1 1 1 1 1 36563
Fludarabine 1 1 1 1 1 16566 1
Flunarizine 1 1 1 1 1 1 1
Flupenthixol-O-glucuronide +3.4295 1 1 1 1 25019 1 1
Fluphenazine enanthate 1 1 1 13171 163811 1 1
Flupropanate 1 1 1 1 1 1 1
Flutriafol 1 1 1 1 1 1 1
Fluvoxamine +6.4075003 1 1 1 1 1 1 1
Fonofos 1 1 1 1 1 1 1
Formyl-5-hydroxykynurenamine 1 1 40708 1 1 1 1
Fulvinervin B 1 1 1 1 1 1 1
Furafylline 1 1 1 1 1 1 1
Furafylline +1.5635 1 1 87644 1 130125 1 1
Furfural 1 1 1 1 1 1 1
Furfural diethyl acetal +3.8725 124014 1 1 1 1 14756 1
Furmecyclox +3.961 1 12106 1 1 1 1 1
Gabaculine -3.8474998 1 1 1 1 1 1 1
Gabaculine -4.4005003 1 1 1 1 1 1 1
Gabapentin +1.398 1 1 1 1 1 1 10254
Gabapentin +12.3175 1 1 1 1 1 1 1
Galactan 1 1 1 1 1 1 1
Gancaonin Q 1 1 1 1 1 1 1
Gelsemicine 1 1 1 1 65995 1 29174
Gelsemicine +7.24 1 1 1 1 16969 1 35481
Gelsemicine -6.2905 1 1 1 1 1 1 1
Gentamicin X2 -10.5945 1 1 1 1 1 1 1
Gestrinone +10.483 1 1 1 68578 1 1 1
Gln Asn Tyr 1 1 1 1 1 1 1
Gln Glu Phe +3.438 1 1 1 1 1 1 1
Gln Gly Thr 1 1 1 1 1 1 1
Gln His Thr 1 1 1 1 1 1 1
Gln Phe Ile 1 1 1 1 1 1 1
Gln Phe Leu 1 1 1 1 1 1 1
Gln Pro Ala +3.093 1 1 1 1 1 1 1
Gln Pro Ala +3.3845 1 10314 1 1 1 1 1
Gln Pro Pro 6406 1 1 1 1 1 1
Glu Gln Arg 1 1 1 1 1 1 1
Glu Gln Leu 1 1 1 1 1 1 1
Glu Ile 1 1 1 1 1 1 1
Glu Leu Trp 1 1 1 1 1 1 1
Glu Phe Glu 1 1 1 1 1 1 1
Glu Phe Glu +3.46 1 1 11318 1 1 1 1
Glu Phe Glu +3.554 1 1 1 1 1 1 1
Glu Val Gly 1 1 1 1 1 9216 1
Glu-P-2 +3.9275 13582 1 1 1 1 1 1
Glutamine 1 1 1 1 1 1 1
Glutinosone +11.715 1 1 1 1 1 1 1
Gly Asn Lys 1 1 1 1 1 1 1
Gly Gly Val +1.403 1 1 1 1 1 1 1
Gly His Val +1.3970001 1 1 1 1 1 1 1
Gly Leu Leu 1 1 20173 1 1 1 1
Gly Leu Leu +4.848 1 1 10587 1 1 1 1
Gly Pro Gly +1.2675 1 19993 1 1 1 1 1
Gly Thr Lys 1 1 1 1 1 1 1
Gly Val Glu +3.6255 1 1 1 1 1 1 1
glycodeoxycholic acid 1 1 1 1 1 1 1
Glycoursodeoxycholic acid 1 1 1 1 1 1 1
Glycyl-L-leucine +2.162 1 1 44910 1 1 1 1
Gly-His-OH 1 1 1 1 1 1 1
Gö 6983 1 1 1 1 1 1 1
Granisetron metabolite 4 1 1 1 1 1 1 1
Grepafloxacin glucuronide 1 1 1 1 1 1 1
Guvacoline 1 1 1 1 1 1 1
Gymnemic acid I 11528 1 1 1 1 1 1
H-1152 1 73617 1 1 1 1 1
Haemanthidine 1 1 1 1 1 1 1
Harderoporphyrinogen +9.2505 1 1 1 1 17680 1 39576
Harzianopyridone 1 1 1 1 1 1 1
Harzianopyridone +3.12 184928 1 1 1 1 23932 1
Harzianopyridone +3.4035 1 1 1 1 1 1 1
Harzianopyridone +3.5405002 1 1 1 1 1 1 1
HC Blue No. 2 +3.043 1 1 1 1 16193 1 1
HC Yellow No. 4 +1.327 1 1 1 13484 1 1 1
Helilupolone 1 1 1 1 1 1 1
Heptachlor epoxide 1 1 1 1 1 24822 1
heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.6995 1 1 1 1 1 1 1
Heptaminol +1.5320001 54051 1 1 1 1 1 1
Herbacetin 3-glucuronide-8-glucoside 1 1 1 68226 1 1 1
Heritonin +1.219 1 1 1 1 52014 1 1
Heritonin +1.6205 1 1 27165 6252 1 1 1
Heritonin +3.076 1 7017 1 1 1 1 1
Hexandraside D 1 1 1 1 1 1 1
Hexanoylglycine +1.321 22428 1 1 1 1 1 1
Hexanoylglycine +4.4425 1 1 1 1 1 1 1
Hexanoylglycine +5.238 1 1 27301 1 1 1 1
Hexazinone 1 1 15042 1 1 1 1
Hexobarbitone +1.403 1 1 1 1 1 1 1
Hippuristanolide 1 1 1 1 1 1 1
His Ala 1 20075 1 1 1 1 1
His Arg +4.8310003 1 1 1 110187 1 1 1
His Asn Val 1 20233 1 1 1 1 1
His Lys +1.6235 1 1 1 1 1 1 1
His Pro +3.129 5225 1 1 1 1 1 1
His Pro +3.9575 1 1 1 1 1 1 1
His Pro Ala 1 1 1 1 1 1 1
Histamine +0.8925 1 95871 121393 1 1 1 1
Homoanserine 60792 1 1 1 1 1 1
Homoanserine +0.9395 1 1 96857 25366 1 1 1
Hycanthone +3.2405 1 1 25157 1 1 1 14825
Hycanthone +3.4334998 44105 5859 1 1 1 1 1
Hydrocortisone butyrate propionate -9.7085 1 1 1 1 1 1 1
Hydroxy-3-O-methyl-6?-naltrexol 1 28846 1 1 1 1 1
Hydroxyphenoxyethylaminohydroxypropanol +1.038 1 1 1 1 1 1 1
Hydroxyphenoxyethylaminohydroxypropanol +4.4709997 1 1 1 1 1 1 1
Hydroxythiopental +3.8225 1 208819 1 1 1 1 1
Hydroxythiopental +4.1945 1 4964553 1 1 1 1 1
Hymexazol N-glucoside 1 1 1 1 1 1 1
IACI -8.2955 1 1 1 1 1 1 1
I-BOP 1 1 1 1 1 1 1
Idanpramine -7.0804996 1 1 1 1 1 1 1
Idebenone 1 1 1 1 1 1 1
I-Honaucin A 1 1 1 1 1 1 1
Ile Phe 55578 1 1 1 1 1 1
Ile Phe +1.6285 9168 1 1 1 1 1 1
Ile Phe +3.5885 24872 1 1 1 1 1 1
Ile Pro Ala +3.415 1 1 1 1 1 1 1
Imetit +1.334 1 1 1 1 14181 1 1
Imibenconazole 1 1 1 1 1 1 1
Imidazoleacetic acid +2.5875 1 1 1 1 1 1 1
Indicumenone 1 1 1 1 1 1 1
Indicumenone +5.1879997 1 1 1 1 1 1 1
Indole-3-carboxaldehyde -5.1705 1 1 1 1 1 1 1
Inumakilactone A glycoside 1 1 1 1 1 1 1
Iprobenfos 1 1 1 1 1 1 1
Isobenzan 21821 1 1 1 1 1 1
Isobenzan -0.884 1 1 1 1 1 1 1
Isobutylmethylxanthine +3.1845 1 1 1 1 1 1 1
Isobutylmethylxanthine +3.296 1 1 1 1 1 1 1
Isobutylmethylxanthine +4.3500004 45286 1 1 14241 1 1 1
iso-Debromo-laurinterol +3.834 1 1 20621 1 1 1 1
Isodomoic acid A +3.7535 1 1 1 1 1 1 1
Isoeugenol 1 1 1 1 1 1 1
Isoguanosine +2.9265 1 1 1 1 1 1 37417
Isopentenyladenine-9-N-glucoside 1 1 1 1 1 1 1
Isopropalin 1 29775 1 1 1 1 1
Isopropenylacetic acid +1.3870001 1 47874 1 1 1 1 1
Isoproturon 1 1 1 1 1 1 13431
Isoquinoline N-oxide +6.2325 1 1 1 1 1 1 1
Isouron +2.2705 88824 1 1 31187 1 1 1
Isouron +2.398 89455 1 1 79923 1 1 1
Isoxaben 1 1 1 1 1 1 1
Isoxaben +5.003 1 1 1 1 1 1 1
I-Urobilin +8.309 1 1 1 1 1 1 1
Janex-1 +3.264 1 1 1 1 1 1 1
JWH 007 1 1 1 1 1 1 1
JWH 018 2-hydroxyindole metabolite 1 72255 1 1 1 1 1
Kaempferol 3-glucuronide-7-glucoside 1 1 1 67755 1 1 1
Kalkitoxin 1 1 1 1 1 1 1
Kanamycin 1 1 1 1 1 1 1
Kanamycin -8.1975 1 1 1 1 1 1 1
Kanamycin A 3'-phosphate 1 1 1 1 1 1 1
Kanokoside C 1 1 1 1 1 1 1
Khellol glucoside 1 1 1 1 1 1 38408
Kinetin Riboside 1 1 1 1 1 1 1
Kni 102 1 1 1 1 1 1 1
Kukoamine D +4.0275 1 1 1 1 61596 1 1
Kuwanol D -11.537001 1 1 1 1 1 1 1
L-365260 -7.232 1 1 1 1 1 1 1
L-365260 -7.323 1 1 1 1 1 1 1
LacCer(d18:1/18:1(9Z)) 1 1 1 1 1 1 1
Lactitol 1 1 1 1 1 1 1
Lactobionic acid 1 1 1 1 1 1 1
L-Adrenaline +4.281 1 22239 1 1 1 1 1
L-Alanine, N-propyl- -1.9890001 1 1 1 1 1 1 1
Lappaol A 1 1 1 1 1 1 1
Lappaol C +3.527 1 1 1 1 14003 1 1
Lappaol C +3.5609999 1 1 12422 1 1 1 1
L-Arginine phosphate +5.2795 1 1 1 1 1 1 1
Laurencione diacetate -1.7315 1 1 1 1 1 1 1
Laurencione diacetate -1.7865 1 1 1 1 1 1 1
Lentiginosine +4.3164997 1 1 1 1 1 1 1
Leu Ala +3.269 1 1 38707 1 1 1 1
Leu Ala +3.812 1 1 38834 1 1 1 1
Leu Ala -3.6075 1 1 1 1 1 1 1
Leu Ala His +1.3924999 1 1 49425 1 1 1 20575
Leu Ala His +6.52 1 18469 1 1 1 1 1
Leu Asp -1.3889999 1 1 1 1 1 1 1
Leu Asp -3.8285 1 1 1 1 1 1 1
Leu Asp Glu 1 1 1 1 1 1 1
Leu Val Gly 1 1 14721 1 1 1 1
Leucodelphinidin 3-O-alpha-L-rhamnopyranoside 1 1 1 1 1 1 1
Leucomycin V 1 1 1 1 1 1 1
Leucyl-leucine +5.033 1 1 43934 1 1 1 1
Leucyl-leucine -4.588 1 1 1 1 1 1 1
Leucyl-leucine -4.757 1 1 1 1 1 1 1
Leukotriene F4 1 1 1 1 1 1 1
Leukotriene F4 -6.9280005 1 1 1 1 1 1 1
Leukotriene F4 -9.235 1 1 1 1 1 1 1
Levetiracetam +3.8545 1 1 33403 1 1 1 1
Levofuraltadone +1.362 1 1 1 1 18260 1 1
L-gamma-glutamyl-L-isoleucine -3.8625 1 1 1 1 1 1 1
L-Glutamic acid n-butyl ester 1 1 47171 1 1 1 1
L-Glutamic acid n-butyl ester +1.1405001 1 28539 1 1 15776 1 1
L-Histidinal 1 1 59267 1 1 1 54770
L-Homotyrosine +3.2015 1 1 1 1 1 1 1
L-Homotyrosine +3.6599998 1 1 1 1 1 1 1
L-Homotyrosine -10.2 1 1 1 1 1 1 1
Linoleoyl Ethanolamide 1 1 1 45746 1 1 17462
lipoamide 1 1 1 1 17765 1 13751
Lipoic acid, reduced 1 1 1 1 1 1 1
Lipoic acid, reduced -1.086 1 1 1 1 1 1 1
Lobeline 1 1 1 1 1 1 1
L-O-Methylthreonine +1.3824999 1 40504 1 1 1 1 1
Lonchocarpenin -8.1995 1 1 1 1 1 1 1
Lonicerin 1 1 1 1 1 1 1
LPA(0:0/16:0) 1 1 1 1 1 1 1
L-Phenylalanine n-butyl ester +3.3785 1 1 1 1 1 1 1
L-Prolinamide 1 1 22593 1 1 1 1
L-Prolinamide +1.4000001 1 1 206135 1 1 1 1
L-prolyl-L-glycine +1.3445001 1 20518 1 1 1 1 1
L-prolyl-L-proline +1.0304999 1 1 18073 1 1 1 1
L-prolyl-L-proline +3.566 1 1 1 1 1 1 1
L-Threo-2-pentulose 1 1 1 1 1 1 1
Lubimin 1 1 1 1 1 17454 1
Lupulone -10.3965 1 1 1 1 1 1 1
Lupulone -9.2325 1 1 1 1 1 1 1
L-Urobilin +7.9715 1 1 1 1 1 1 1
L-Urobilinogen +8.056 1 1 1 1 1 1 1
LY255283 +14.1015 1 1 6602 1 1 1 1
Lycopsamine 1 1 1 1 1 1 1
Lycorine +4.3245 1 1 1 1 1 1 1
Lys Gly 1 1 1 1 1 1 30683
Lys Gly +1.6235001 1 1 1 1 1 1 1
Lys Lys Lys +13.068001 1 1 1 1 1 16254 1
Lys Lys Trp 1 1 1 1 1 1 1
Lys Lys Trp -10.396 1 1 1 1 1 1 1
Lys Phe Tyr 1 1 1 1 1 1 1
Lys Tyr Gly 1 40559 1 1 1 1 1
Macrophylline 1 24081 1 1 1 1 1
Maculosin 1 1 1 1 1 1 7836
Magnoshinin -7.184 1 1 1 1 1 1 1
Makisterone A 17278 1 1 1 1 1 1
Malonaldehyde 1 1 1 1 1 1 1
Malyngamide H +14.0965 1 1 1 1 1 1 1
Mazindol 1 1 1 1 1 1 1
Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-) 1 33516 1 1 1 1 1
Mefloquine -1.3889999 1 1 1 1 1 1 1
MeIQ 1 1 1 1 1 1 1
MeIQ +3.723 1 1 1 1 1 1 1
Melibiitol 1 1 1 20158 1 1 1
Melochinone +5.0765 10878 1 1 1 1 1 1
Meperidine (pethidine) 1 1 1 1 1 1 1
Mephenesin +1.628 1 1 1 1 1 1 1
Mesaconitine 1 1 1 1 1 1 1
Mesobilirubinogen +6.8195 1 1 1 1 1 1 1
Mesobilirubinogen +7.421 1 1 1 1 1 1 1
Mesoporphyrin IX -11.896 1 1 1 1 1 1 1
Met Asn His 1 1 1 1 1 1 1
Met Asn His -4.439 1 1 1 1 1 1 1
Met His Met -1.5935 1 1 1 1 1 1 1
Metabutethamine +4.586 1 1 1 1 1 1 1
Meteloidine +3.5654998 1 1 1 1 1 1 1
Methacholine +4.609 1 1 1 6470 1 1 1
Methdilazine 1 1 1 1 1 1 1
Methocarbamol 1 1 1 1 1 1 1
Methocarbamol +3.1935 1 24244 1 1 1 1 1
Methotrimeprazine 1 1 1 1 1 1 1
Methyl 4-chloro-3-sulfamoylbenzoic acid 1 1 1 1 1 1 1
Methyl acetate 1 1 1 1 15530 1 1
Methyl acetyl ricinoleate +11.834 1 1 15751 1 1 1 1
Methyl Orsellinate 1 1 1 1 1 1 1
Methyl oxalate 1 1 1 1 167611 1 1
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate 7805 7656 1 1 1 1 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +5.284 1 1 1 1 1 1 1
Methylcarbamyl PAF C-8 1 1 1 1 1 1 1
Methyldopate +1.4000001 1 1 1 1 1 1 1
Methyldopate +3.0935001 1 1 1 1 1 1 1
Methylone 1 1 1 1 1 46315 1
Methylphenidate +1.6365 1 1 1 1 1 1 1
Metoprolol acid +3.1399999 1 1 1 1 1 1 1
Metoprolol acid +4.5475 1 1 1 1 1 1 1
Met-Ser-OH 1 1 1 1 1 1 1
Metyrapol 1 1 1 22966 1 1 1
Mexacarbate +3.879 1 1 1 1 1 1 1
MG(16:1(9Z)/0:0/0:0) +12.8645 1 1 1 6080 1 21145 1
Miconazole 1 1 1 1 1 1 1
Microlenin 1 1 1 1 1 1 1
Microlenin +8.3085 1 1 1 1 1 1 10392
Microlenin +8.357 17217 1 1 1 1 1 1
Microlenin -7.2565002 1 1 1 1 1 1 1
Microlenin -7.634 1 1 1 1 1 1 1
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- +1.359 1 1 1 1 1 1 1
MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo -9.5315 1 1 1 1 1 1 1
MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp 1 1 1 1 1 1 1
MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2 1 1 1 1 1 1 1
MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha 1 1 1 1 11507 1 1
MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn 1 1 1 1 1 1 1
Miserotoxin 1 1 26930 1 1 1 1
ML-236C +4.196 1 1 1 1 1 1 1
Monocrotaline 1 1 1 1 50502 1 1
Monotropein 1 1 1 1 1 1 1
Mucronine B 1 1 1 1 1 1 1
Multifidol -5.9785004 1 1 1 1 1 1 1
Mycinamicin VII -8.725 1 1 1 1 1 1 1
Mycinamicin VII -8.9435005 1 1 1 1 1 1 1
Mycophenolate mofetil 1 1 1 1 194316 1 19145
Mycosporine 1 1 1 1 1 1 1
Mycosporine +1.3429999 1 9502 1 1 1 1 1
Mycosporine +6.7955 1 15006 1 1 1 1 1
myo-Inositol pentakisphosphate 1 28416 1 1 1 1 25233
Myristic Acid ethyl ester -13.5785 1 1 1 1 1 1 1
N-(3S-hydroxy-butanoyl)-homoserine lactone 1 1 18215 1 1 1 1
N(6)-(Octanoyl)lysine 1 1 1 1 1 1 16299
N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide 1 1 1 1 1 1 1
N(alpha)-Benzyloxycarbonyl-L-leucine 74477 1 1 1 1 1 1
N(alpha)-Benzyloxycarbonyl-L-leucine +4.0795 1 1 1 31042 1 1 1
N(alpha)-gamma-L-Glutamylhistamine +1.638 1 1 1 1 43104 1 1
N(alpha)-gamma-L-Glutamylhistamine +1.72 32075 1 1 1 1 1 1
N,N'-Diacetylbenzidine 10195 1 1 1 1 1 7494
N,N-Didemethyldiphenhydramine 1 1 42738 1 1 1 5306
N,N-Diethylphenylacetamide 1 1 1 1 1 1 1
N,N-Dihydroxy-L-phenylalanine +1.63 1 1 1 1 1 1 1
N,N-Dihydroxy-L-tryptophan 1 18830 1 1 1 1 1
N,N-Dihydroxy-L-tryptophan +3.882 1 11895 1 1 1 1 1
N,N-Dihydroxy-L-tyrosine +1.3989999 1 1 1 1 1 5550 1
N,N-Dimethyl-4-nitrosoaniline 1 1 33473 1 1 1 1
N?,N?,N?-Trimethyllysine +1.4015 1 1 1 1 1 1 1
N2-(D-1-Carboxyethyl)-L-lysine +0.921 1 1 1 13711 1 1 16548
N2-(D-1-Carboxyethyl)-L-lysine -3.496 1 1 1 1 1 1 1
N2-Acetyl-L-aminoadipate -1.4735 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 1
N6-(L-1,3-Dicarboxypropyl)-L-lysine 1 1 1 1 1 1 52597
N6-(L-1,3-Dicarboxypropyl)-L-lysine -0.93799996 1 1 1 1 1 1 1
N6-Carbamoyl-DL-Lysine 1 1 1 1 1 1 102080
N6-Methyl-2'-deoxyadenosine +1.0275 1 1 1 1 1 1 85666
NA 1 1 1 1 1 1 1
NA -6.8830004 1 1 1 1 1 1 1
Nabam -0.8 1 1 1 1 1 1 1
Nabam -0.83650005 1 1 1 1 1 1 1
Nabam -1.079 1 1 1 1 1 1 1
Nabam -1.3065 1 1 1 1 1 1 1
NAC-Diketide 1 1 1 1 1 1 1
N-Acetyl-6-O-L-fucosyl-D-glucosamine 1 1 1 8968 1 1 1
N-Acetyl-8-O-methyl-Neuraminic acid 1 1 1 1 1 1 1
N-Acetyl-D-quinovosamine +1.1395 1 1 36345 1 17412 1 1
N-Acetyl-L-2-amino-6-oxopimelate -1.388 1 1 1 1 1 1 1
N-Acetyl-leucyl-leucine 1 16421 1 1 1 1 1
N-Acetylmannosamine 1 1 1 1 1 1 1
N-Acetylvanilalanine 1 8906 1 1 1 1 1
Nafoxidine +5.8865 81666 1 1 1 1 1 1
N-alpha-Acetyl-L-2,4-diaminobutyrate +3.2165 1 1 1 1 1 1 1
N-Benzoyl-4-hydroxyanthranilate 1 1 1 1 1 1 14336
N-Benzoyl-D-arginine +3.4665 1 1 1 1 50654 1 1
n-Butyl-2-cyanoacrylate +1.6370001 1 1 1 1 1 1 1
n-Butyl-2-cyanoacrylate +1.651 1 20260 1 1 1 1 1
n-Butylbenzene +10.4405 1 1 1 1 1 1 1
N-docosahexaenoyl glutamic acid 1 1 23076 1 1 1 1
N-docosanoyl taurine 1 1 1 1 1 1 1
Nebramycin factor 5' 9276 1 1 1 1 1 1
Nedocromil 1 1 1 1 1 1 1
Nefazodone 1 1 1 1 1 1 53313
Nefopam 1 1 1 1 1 1 1
Nefopam +3.677 1 1 20990 1 1 1 1
Nefopam +3.829 1 1 132888 27089 1 1 1
Ne-Methyl-L-lysine 1 1 1 1 1 1 1
Neoilludin A -6.2244997 1 1 1 1 1 1 1
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine +1.3135 1 1 1 1 1 1 1
N-Glycolylneuraminic acid 1 1 1 1 1 1 1
NH-DVal(NMe)-Val-OMe 16159 1 1 1 1 1 1
NH-DVal(NMe)-Val-OMe +1.7735 1 1 14531 1 1 1 15315
NH-DVal(NMe)-Val-OMe +1.872 1 1 16023 1 1 1 17605
Nicotinamide riboside 1 1 1 1 1 1 1
Niddamycin 1 1 1 1 1 1 1
Niguldipine 1 1 1 1 1 1 34569
Nimustine 1 1 1 1 9600 10864 1
N-isovalerylglycine -3.5895 1 1 1 1 1 1 1
Nitramine +4.4595003 1 370415 1 1 1 1 1
Nitroprusside 1 1 1 1 1 1 1
N'-Nitrosoanabasine +1.14 1 1 36247 38740 1 1 1
N-Nitrosoguvacine 1 1 1 1 1 1 1
N-Nitroso-N-methylurethane 1 1 1 53909 1 1 1
N'-Nitrosonornicotine 1 19302 1 1 1 1 1
N-oleoyl glutamic acid 11940 1 1 1 1 1 1
N-oleoyl tyrosine 1 1 1 17238 1 1 1
Norethindrone 1 1 1 1 1 1 1
Noroxymorphone 1 1 1 1 1 1 1
Noruron +4.244 1 1 17944 1 1 1 1
N-palmitoyl glycine 1 1 10257 1 1 1 1
n-Propyl gallate +3.068 1 8707 31392 1 1 1 1
n-Propyl gallate +3.4695 1 1 1 1 22004 1 1
NSC 23766 +6.6975 1 1 1 1 1 1 1
N-stearoyl tyrosine +7.4405003 1 14010 1 1 1 1 1
N-stearoyl valine +13.541 1 1 5544 1 8470 1 1
N-tert-Butyloxycarbonyl-deacetyl-leupeptin 1 1 1 1 1 1 1
N-tetradecanoyl-L-Homoserine lactone +9.4875 6018 1 1 1 1 1 1
N-tridecanoyl-L-Homserine lactone 1 1 1 1 1 1 1
N-undecanoyl-L-Homoserine lactone +5.351 1 1 34762 1 1 1 1
N-undecanoyl-L-Homoserine lactone +6.4849997 1 1 1 1 9086 1 1
NVP-BEZ235 1 1 1 1 1 1 1
Nylidrin 1 1 18989 1 1 1 1
O-?-D-Xylosylzeatin +1.383 1 1 1 1 1 1 1
O-?-D-Xylosylzeatin +1.6285 1 1 1 1 1 1 7320
O6-Methyl-2'-deoxyguanosine 1 30601 1 1 1 1 1
O6-Methyl-2'-deoxyguanosine +0.93050003 1 19141 8615 1 1 1 1
Octanoic acid, 3-amino-, (1)- +1.4785 1 1 1 1 1 23455 1
Octopine 1 1 45473 1 1 1 1
O-Desacetylcephalothin 1 1 1 1 1 1 1
O-Desmethylverapamil +7.807 1 1 39629 1 1 1 1
Olanzapine +1.8765 1 1 1 1 1 1 1
Olanzapine +3.1304998 1 1 1 1 1 1 1
Olanzapine -1.62 1 1 1 1 1 1 1
Oleoyl Ethyl Amide 1 1 1 1 1 1 18629
Oligomycin B 1 1 1 1 1 1 1
Olomoucine +1.683 1 1 1 1 1 1 1
Olprinone 14287 1 1 1 1 1 1
omega-Carboxy-N-acetyl-LTE4 1 1 1 1 1 1 1
Orsellinic Acid, Ethyl Ester 216600 1 1 1 1 28504 1
Orsellinic Acid, Ethyl Ester +3.979 1 1 1 1 1 1 1
Orthoform +3.3585 1 1 1 7723 1 1 1
Oseltamivir 1 1 1 1 1 1 1
Otonecine -5.4885 1 1 1 1 1 1 1
Ovaliflavanone C 1 1 1 1 1 1 1
Oxyayanin-B -3.7849998 1 1 1 1 1 1 1
PA(18:2(9Z,12Z)/12:0) +12.2705 1 1 1 1 1 1 1
PA(19:0/0:0) 1 1 1 1 1 1 1
PA(O-18:0/22:2(13Z,16Z)) 41001 1 1 1 1 38168 1
PA(O-20:0/0:0) 1 1 1 1 1 1 1
Pandaroside A 1 1 1 1 1 1 1
para-Anisidine +1.6730001 1 1 1 1 1 1 1
Parathion 1 1 1 1 1 1 1
PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 22604 1
PC(8:0/7:0)[U] 1230452 1 1 1 1 1 1
p-Coumaroylagmatine 1 1 1 10292 1 1 1
p-Coumaroylputrescine +1.3975 13253 1 1 1 1 15553 1
PE(13:0/0:0) 1 1 1 23916 1 1 1
PE(15:1(9Z)/0:0) +6.6435003 1 1 1 52689 1 1 1
PE(18:2(9Z,12Z)/0:0) -7.3719997 1 1 1 1 1 1 1
PE(24:0/22:4(7Z,10Z,13Z,16Z)) 1 1 1 1 1 1 1
PE(9:0/9:0)[U] +5.903 32418 1 1 1 1 1 1
PE(P-16:0/22:1(13Z)) 1 1 1 1 1 1 14740
Penciclovir 1 1 53976 1 1 1 1
Pendimethalin 1 18590 1 1 1 1 1
Penicillenic acid 1 1 1 1 1 1 1
Penicillic acid +3.524 1 1 1 1 1 1 1
Penicillic acid -1.386 1 1 1 1 1 1 1
Penicilloate 1 1 1 1 1 1 1
PE-NMe(O-14:0/O-14:0) 1 1 1 1 1 1 1
Pentacarboxyl porphyrinogen III 1 1 114370 1 1 1 1
Pergolide 1 1 1 1 1 1 1
Pergolide +3.5974998 1 1 1 1 1 1 1
Perindoprilat lactam A +4.364 1 1 1 1 1 1 1
Perindoprilat lactam A +6.462 1 1 1 1 1 1 1
Perindoprilat lactam A +6.4985 1 1 1 1 1 1 1
Perindoprilat lactam A -6.4379997 1 1 1 1 1 1 1
PF-622 1 1 1 1 1 1 1
PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PG(18:2(9Z,12Z)/0:0) 1 1 1 1 1 1 1
PG(O-16:0/20:2(11Z,14Z)) 1 1 1 1 1 1 1
PG(O-16:0/20:2(11Z,14Z)) -9.7075 1 1 1 1 1 1 1
PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.999001 1 1 1 1 1 1 1
PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PGI2-EA -9.705 1 1 1 1 1 1 1
Phe Asn 1 1 1 1 1 1 1
Phe Phe +3.4664998 1 1 1 17742 1 1 1
Phe Phe Gln +5.7875 1 1 1 1 1 1 1
Phe Pro Ile 1 1 1 1 1 1 1
Phe Pro Lys +5.836 31576 1 1 1 1 1 1
Phe Pro Lys -10.3965 1 1 1 1 1 1 1
Phenanthrene 1 9045 12342 1 1 1 1
Phe-Nap-OH 1 1 1 1 1 1 1
Phencyclidine 1 1 1 1 16635 1 1
Phenisopham +5.2065 1 1 1 1 1 1 1
Phenmedipham -4.6435003 1 1 1 1 1 1 1
Phosphodimethylethanolamine 128373 147623 1 1 1 1 1
p-Hydroxyatorvastatin 1 1 1 1 1 1 1
p-Hydroxydextroamphetamine 1 1 1 1 1 1 1
p-Hydroxydextroamphetamine +1.6225 1 1 1 1 1 1 1
p-Hydroxymexiletine 1 1 1 1 1 1 1
p-Hydroxynorpseudoephedrine 1 1 1 1 1 1 44149
p-Hydroxytriamterene 1 1 1 1 10891 1 1
Phyllalbine +3.672 1 1 1 1 1 1 1
Phytophthora mating hormone alpha1 8232 1 1 1 1 1 1
Phytosphingosine 1 1 1 1 1 7493 1
Phytosphingosine +10.8575 1 1 1 1 1 1 7822
Phytyl phosphate 1 1 1 1 1 1 1
PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 19942
PI(13:0/21:0) 1 1 1 1 1 1 1
PI(14:0/18:3(9Z,12Z,15Z)) 1 1 1 1 1 1 1
PI(16:0/18:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(17:0/22:1(11Z)) 1 1 1 1 1 1 1
PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) -10.566 1 1 1 1 1 1 1
PI(18:0/16:1(9Z)) 1 1 1 1 1 1 20788
PI(19:1(9Z)/15:1(9Z)) 1 1 1 1 1 1 1
PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0) 1 1 1 1 1 1 20193
PI(P-16:0/0:0) -9.1105 1 1 1 1 1 1 1
PI(P-18:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(P-18:0/17:2(9Z,12Z)) +10.6115 1 1 1 1 1 1 1
PI(P-20:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PI-103 1 1 1 1 1 1 1
Pinacidil-N-Oxide 1 1 1 1 1 1 1
Pinacidil-N-Oxide +6.5625 1 1 14589 1 1 1 9402
PIP(16:1(9Z)/18:0) -10.0 1 1 1 1 1 1 1
Piperideine 1 28176 1 1 1 1 1
Piperideine +1.088 1 184019 1 1 1 1 1
Piperidine +1.9324999 1 1 1 1 104079 1 1
Piperidine +3.006 1 46047 1 1 1 1 11749
Piretanide glucuronide 1 1 1 1 1 1 1
p-Lactophenetide +1.3770001 1 1 1 1 1 1 1
p-Lactophenetide +5.837 1 1 1 1 63525 1 192316
Platydesmine +4.4875 1 17878 1 1 50870 1 1
Pongamoside A 1 1 1 1 1 1 1
p-Phenetidine -5.7875 1 1 1 1 1 1 1
Practolol 1 1 29495 1 1 1 1
Practolol +3.7315001 1 1 1 1 1 1 1
Praziquantel 1 1 1 1 1 1 1
Praziquantel +4.49 1 1 16041 1 1 1 1
Pro Arg Pro +10.6165 1 1 1 1 7334 1 1
Pro Gln Pro 7660 1 1 1 1 1 1
Pro Gly Ile 1 1 19610 1 1 1 1
Pro Gly Pro +3.5110002 1 1 16242 1 1 1 1
Pro Pro Arg 1 1 7933 1 1 1 1
Pro Pro Asn 1 1 1 1 7592 1 1
Pro Pro Met 1 1 1 1 1 1 1
Pro Val Asn +3.6245 1 1 6825 1 1 1 1
Pro Val Asp 1 40962 1 1 1 1 1
Procaterol 1 1 1 1 1 1 1
Prohydrojasmon +9.028 1 1 1 1 1 1 1
Promacyl -7.6215 1 1 1 1 1 1 1
Propane-1,2-diol 1-phosphate 1 1 1 1 1 1 1
Propham +7.3615 1 1 219442 1 1 1 1
Propoxur +4.3094997 1 1 1 1 1 1 1
Propyzamide 1 1 1 1 1 1 26482
Proscillaridin A -6.9135 1 1 1 1 1 1 1
protoporphyrin IX +1.618 1 1 1 1 1 1 1
PS(18:1(9Z)/0:0) 1 1 1 1 1 1 1
PS(18:1(9Z)/0:0) -7.6295 1 1 1 1 1 1 1
PS(19:0/0:0) +5.918 1 1025579 1 1 1 1 1
PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 111492 1 1 1
PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 22131 1 1 1
PS(22:0/22:0) +14.582001 1 1 8717 7598 1 1 1
PS(22:2(13Z,16Z)/0:0) +12.328 1 1 1 1 1 1 1
PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)) 1 1 1 1 1 1 1
Pseudolycorine 1 1 1 1 1 1 1
Pseudouridine -1.331 1 1 1 1 1 1 1
Pyriculol 1 1 33877 1 1 1 1
Pyridine 1 1 1 1 1 13417 1
Pyrimethanil 1 16828 1 1 1 1 1
Queuine 1 1 1 1 1 1 11175
Queuine +1.0025 1 1 1 1 1 1 1
Randainol 1 1 1 1 1 1 1
Red chlorophyll catabolite +9.1275 7280 1 1 1 1 1 27618
Remikiren 1 1 1 1 1 1 21731
Remikiren +5.6755 1 1 1 1 1 1 75909
Repin +6.1305 1 1 1 1 1 1 1
Resiniferatoxin 1 1 1 1 1 1 65059
Retronecine +4.2815 1 1 1 1 1 1 1
Ribose triphosphate 1 25624 1 29507 1 1 1
Rishitin -10.58 1 1 1 1 1 1 1
Rishitin -14.087999 1 1 1 1 1 1 1
Risperidone -7.3375 1 1 1 1 1 1 1
Ritanserin 5611 1 1 1 1 1 5127
Rivastigmine +4.6425 1 1 1 1 1 1 1
Robustaol A -3.42 1 1 1 1 1 1 1
Rolitetracycline 1 1 1 1 1 1 1
Rubusoside 1 1 1 1 1 1 1
Rubusoside -6.7200003 1 1 1 1 1 1 1
Salicyluric acid 1 28946 1 1 1 1 1
S-Allyl-L-cysteine +1.684 1 1 1 96976 1 1 1
Samandarine 1 1 13227 1 1 1 1
Saphenic acid methyl ester 1 1 1 1 1 1 1
Satratoxin H 1 1 1 1 1 1 1
Scillabiose 1 22599 1 1 1 1 1
Scopolamine N-oxide +6.2305 1 1 1 1 1 1 20344
Secbumeton 1 1 1 1 1 1 1
Secobarbital +1.395 1 29807 1 14497 1 1 1
Ser Asn Val 63879 1 1 1 1 1 1
Ser Ser Asp 1 1 20645 20165 1 1 1
Ser Ser Trp 1 29302 1 1 1 1 1
Ser Thr Gly 1 1 1 1 1 1 1
Ser-Met-OH 1 1 1 1 1 1 1
Ser-Ser-OH -1.288 1 1 1 1 1 1 1
Simplexin 1 1 1 1 1 1 1
Sisomicin 1 1 1 1 1 1 1
Sophoranol 26555 1 7652 1 1 1 1
Spermidine +1.0525 1 1 1 1 27823 1 1
Sphingofungin A -9.705999 1 1 1 1 1 1 1
Sphingofungin E 1 1 1 1 1 1 14199
Sphingosine-1-phosphate 1 1 1 1 1 1 1
Spicatin 1 1 1 1 1 1 1
Spiromesifen 1 14655 11072 1 1 1 1
Spongipregnoloside A 26236 1 1 1 1 1 1
Stearidonoyl glycine 1 1 1 1 1 1 1
Stizolobinate 1 1 1 1 1 1 1
Streptobiosamine +1.006 1 1 26564 1 1 1 1
Strigolactone ABC-rings +10.136 1 1 1 1 8662 1 1
Styrene +2.6575 1 1 1 1 1 1 1
Succinic acid 1 1 1 1 1 1 1
Succinic anhydride 1 1 1 1 1 1 1
Sulfoglycolithocholate -6.651 1 1 1 1 1 1 1
Sunitinib +5.4455004 27041 1 1 1 1 1 1
Supinidine +6.2060003 1 1 1 1 1 1 1
Tacrolimus +11.839001 11269 1 1 1 1 1 1
Tamoxifen 1 1 9755 1 1 1 80091
Taurodeoxycholic acid -7.3805 1 1 1 1 1 1 1
Tauroursocholic acid 1 1 1 1 1 1 1
Tauroursocholic acid -5.283 1 1 1 1 1 1 1
Tauroursocholic acid -6.2795 1 1 1 1 1 1 1
Tauroursocholic acid -7.172 1 1 1 1 1 1 1
Tauroursodeoxycholic acid -8.077 1 1 1 1 1 1 1
Tenuazonic acid +1.6275 1 1 1 1 1 1 1
Tephcalostan B 1 1 1 1 1 1 1
Tephroleocarpin B 1 1 1 1 1 1 1
TEPP 1 1 1 1 1 1 1
Terpenoid EA-I 1 1 1 1 1 1 1
Tetrabromobisphenol A 1 1 1 1 1 1 1
Tetrabromobisphenol A -0.8805 1 1 1 1 1 1 1
Tetrahomomethionine 1 1 1 1 1 1 1
Tetranor-PGF1alpha +8.2685 79160 1 1 1 1 1 1
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] 1 1 1 11083 1 1 1
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +13.733999 1 1 1 9704 1 1 1
TG(8:0/8:0/8:0) 1 1 5108 1 1 1 1
TGX-221 1 1 1 1 1 1 1
THA 1 1 1 1 1 1 1
THA +10.415 1 1 1 1 1 1 1
THA +10.422501 1 1 1 1 48819 1 1
THA +7.877 36409 1 1 1 1 1 1
Thalicsessine -10.797 1 1 1 1 1 1 1
Theaflavanin -5.2785 1 1 1 1 1 1 1
Theophylline 1 1 1 1 1 1 1
Thiobenzamide S,S-dioxide 1 1 1 1 1 1 1
Thr Cys Leu 1 1 1 1 1 1 1
Thr Met 1 1 9316 1 1 1 1
Thr Phe Phe 1 1 1 1 1 1 1
Threonic acid +1.451 1 1 1 1 1 1 1
Thysanone 1 1 1 1 1 1 1
Tiapride 1 1 1 1 1 1 1
Tigloidine +4.801 1 29745 1 1 1 1 1
Totarol-19-Carboxylic Acid 1 1 1 1 1 1 1
Trandolapril lactam (RU 46178) +8.0685005 1 1 1 1 1 1 1
trans-1,2-Diphenylcyclobutane +4.839 16352 19087 1 1 1 1 1
trans-3-Aminocyclopentane-1-carboxylic acid +1.299 72306 1 17806 1 1 1 1
Triacanthine 1 1 1 1 1 1 1
Triazamate 1 1 1 1 1 1 15942
Tributyrin +5.3684998 1 10610 1 1 1 1 1
Triclosan 1 1 1 1 1 1 1
Tricrocin 1 9568 1 1 1 1 17040
Tricrocin +6.896 1 9814 1 1 1 1 17041
Triethylene glycol diglycidyl ether +5.8995 1 1 1 1 1 1 1
Trihomomethionine +0.981 1 1 1 172649 1 1 186150
Trimethobenzamide 21220 1 1 1 1 1 1
Trimethylenetetraurea -5.631 1 1 1 1 1 1 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +4.5080004 1 1 1 1 1 1 1
Tris(butoxyethyl)phosphate 1 1 1 1 1 1 1
Triterpenoid -7.201 1 1 1 1 1 1 1
Tropolone -4.361 1 1 1 1 1 1 1
Trp His +1.6265 1 1 1 1 1 1 1
Trp Lys Arg 1 1 1 1 1 1 1
Trp Met Trp 1 1 1 1 1 1 1
Trp Tyr Phe 1 1 1 1 1 1 1
Tuliposide A +1.6359999 1 1 1 1 1 1 1
Tulobuterol 1 1 1 1 1 8981 1
Tussilagine +1.4 1 1 1 1 1 1 1
Tussilagine +3.048 1 1 1 1 1 1 1
Tutin -6.349 1 1 1 1 1 1 1
Tyr Asn Ser 1 1 1 1 23245 1 1
Tyr Asn Ser +3.108 1 1 1 1 21920 1 1
Tyr Asn Ser +3.4629998 1 1 1 1 1 1 1
Tyr Asn Thr 1 1 18709 18547 1 1 1
Tyr His Asp 1 1 1 1 1 1 1
Tyr Leu +3.891 1 1 1 1 1 1 1
Tyr Leu +4.5649996 1 1 1 1 1 1 1
Tyr Leu Val 1 7580 1 1 1 1 1
Tyr Thr 1 1 1 1 1 1 1
Tyr Thr +3.045 1 8920 1 1 1 1 1
Tyramine-O-sulfate +1.7639999 1 95093 1 1 1 1 47719
Tyr-Lys-OH 1 17990 1 1 1 1 1
Ubiquinone (Q2) 1 1 1 1 1 1 1
UDP-3-ketoglucose +6.6105 1 1 1 88213 1 1 1
Undecanedioic acid 1 1 12425 1 1 1 1
Uplandicine +3.319 1 22141 19944 1 1 1 1
Uplandicine +6.028 1 1 1 1 1 1 1
Val Asn Leu +3.98 1 1 19628 1 1 1 1
Val Gly Ile +4.1545 1 1 18494 1 1 1 1
Val Gly Tyr 1 1 1 1 1 1 1
Val Gly Val 1 1 10609 1 1 1 1
Val His Ser 1 13794 1 1 1 1 1
Val Ile Ser +3.538 1 1 1 1 1 1 1
Val Leu -4.356 1 1 1 1 1 1 1
Val Tyr His 1 1 1 1 1 1 1
Val Val +3.072 1 1 203600 1 1 1 1
Val Val Lys 1 1 40885 1 1 1 1
Valerianine 1 1 1 1 1 1 1
Valerianine +2.195 1 1 1 1 1 1 1
Viloxazine 67898 1 1 1 1 1 1
Vismione D 1 1 1 1 1 1 9504
Volkenin +1.1385 1 1 1 1 45048 1 1
V-PYRRO/NO +1.4805 1 1 1 1 1 1 1
XCT 790 1 1 1 1 1 1 1
Xylobiose 1 1 1 1 1 1 1
Zaprinast +0.93700004 1 1 1 29112 1 1 1
Zearalanone +10.401 1 1 1 9408 1 1 1
Zephyramine 1 1 1 1 1 1 1
Zuclopenthixol sulfoxide 1 1 1 1 1 1 1
Zygadenine 1 1 1 1 1 1 1
Zygadenine -9.058001 1 1 1 1 1 1 1
(-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone 1 1 1 1 1 1 31804
(-)-erythro-(2R,3R)-Dihydroxybutylamide +1.182 1 1 1 1 13160 1 1
(-)-Fusidic acid 1 1 1 1 1 1 1
(-)-Fusidic acid +6.89 1 1 1 1 1 1 1
(-)-Illudin M +5.608 1 1 1 1 1 1 1
(-)-Kanshone A +9.919 1 1 1 1 1 7645 1
(-)-menthyl beta-D-glucoside 1 1 1 1 1 1 1
(-)-Methallenestrilphenol 1 1 1 1 1 1 1
(-)-Methallenestrilphenol +4.569 1 1 1 1 1 1 1
(-)-Pinoresinol glucoside 1 1 1 1 1 1 1
(-)-Salvisyriacolide -6.902 1 1 1 1 1 1 1
(-)-Spongiane-15,16-diol 1 1 1 1 1 1 1
(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone 1 1 1 1 1 1 1
(+)-2,7-Dideoxypancratistatin 1 1 1 1 1 1 1
(+)-3,7(11)-Acoradiene 1 1 1 1 16086 1 1
(+)-3-hydroxy pelargonic acid 1 1 47688 1 1 1 1
(+)-7beta-Hydroxy-15-beyeren-19-oic acid +11.864 1 1 1 1 1 1 13629
(+)-Echinoisoflavanone 32308 1 1 1 1 1 1
(+)-Eudesmin -5.608 1 1 1 1 1 1 1
(+)-Eudesmin -6.745 1 1 1 1 1 1 1
(+)-Muscarine 1 8050 1 1 1 1 1
(+)-Neomenthol 1 1 1 1 1 1 1
(+)-Plicamine 1 1 1 1 1 1 1
(+)-Plicamine -7.144 1 1 1 1 1 1 1
(+)-Sceletium A4 1 1 1 1 1 1 1
(+)-Syringaresinol 1 1 1 1 1 1 1
(+)-Veraguensin +1.618 1 1 1 1 1 1 1
(+)-Vestitol 1 1 1 1 1 1 1
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +5.747 30612 1 1 1 1 1 1
(+/-)-6-Hydroxy-3-oxo-alpha-ionol +13.735 1 1 1 1 1 11469 1
(+/-)-6-Hydroxy-3-oxo-alpha-ionol -5.134 1 1 1 1 1 1 1
(±)-Desethylhydroxychloroquine 1 1 1 1 1 1 47573
(10S)-Juvenile hormone III acid diol 1 1 1 1 1 1 6669
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.069 1 15106 1 1 1 1 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.413 1 1 1 1 1 1 1
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +10.604 1 1 1 1 1 1 1
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate +4.979 1 1 1 1 1 1 1
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.414 1 1 1 1 1 1 1
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.565 1 1 1 1 1 1 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate 1 1 1 1 1 1 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate +1.123 1 1 1 1 1 1 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.634 1 1 1 1 1 1 1
(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol 1 1 1 1 1 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid 1 1 1 1 1 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +0.928 1 35694 1 1 1 1 1
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.7 1 1 1 1 1 1 1
(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +6.723 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.21 1 1 1 1 1 1 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.783 1 1 1 1 1 1 1
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.748 1 1 1 1 1 1 1
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +8.265 1 1 1 1 1 1 1
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.952 1 1 1 1 1 1 1
(2R)-2-Hydroxy-2-methylbutanenitrile +1.013 1 1 7221 1 1 1 1
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.259 1 1 1 1 1 1 1
(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate 1 1 1 1 1 1 16313
(2R,4S)-2,4-Diaminopentanoate 1 1 1 1 1 1 1
(2S)-5,6,7,8,4'-Pentamethoxyflavanone 1 1 1 16360 1 1 1
(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) 1 1 1 1 1 1 1
(2S,2'S)-Oscillol 2,2'-di(?-L-fucoside) 1 1 1 1 1 1 1
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid +5.332 1 1 1 1 1 1 1
(2S,5S)-trans-Carboxymethylproline +1.388 1 1 1 1 1 1 1
(3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan 1 1 1 1 1 1 1
(3-Hydroxyphenyl)trimethylammonium 1 1 1 1 1 1 1
(3-Methylcrotonyl)glycine methyl ester 1 1 1 1 1 1 1
(3-Phenylpropionyl)glycine methyl ester 1 1 1 1 1 1 1
(3R)-3-isopropenyl-6-oxoheptanoic acid +5.068 1 1 1 1 1 1 1
(3R)-3-isopropenyl-6-oxoheptanoic acid +6.89 1 1 1 1 1 1 1
(3R)-3-isopropenyl-6-oxoheptanoic acid -6.293 1 1 1 1 1 1 1
(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol 1 1 1 1 1 1 1
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid +1.624 1 1 13715 1 1 1 1
(4E,6E,d14:2) sphingosine 1 1 6071 1 1 1 1
(4E,6E,d14:2) sphingosine +9.336 1 1 1 1 1 1 1
(4E,8E,10E-d18:3)sphingosine +8.002 1 1 1 1 1 1 1
(6S)-dehydrovomifoliol +13.435 1 1 6043 1 1 1 1
(8)-Gingerol 1 1 1 1 1 1 1
(8)-Gingerol +10.237 1 13823 1 1 1 1 1
(8)-Gingerol -6.614 1 1 1 1 1 1 1
(9R,13R)-1a,1b-dihomo-jasmonic acid 1 1 1 1 1 1 1
(9S,13S)-10-oxo-11-phytoenoic acid 33158 1 1 1 1 1 1
(9S,13S)-10-oxo-11-phytoenoic acid +13.735 1 1 1 1 1 1 1
(9S,13S)-10-oxo-11-phytoenoic acid +8.044 1 1 1 1 1 1 1
(Ac)2-L-Lys-D-Ala 1 1 1 1 1 1 1
(E)-2-Butenyl-4-methyl-threonine +1.139 1 1 1 1 1 1 1
(E)-2-Butenyl-4-methyl-threonine -5.175 1 1 1 1 1 1 1
(E)-3-methylglutaconic acid 1 1 1 1 1 1 1
(E)-4-stilbenol 1 1 1 1 1 1 28022
(L-Seryl)adenylate 1 1 1 1 1 1 1
(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.398 1 1 1 1 1 1 1
(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.559 1 1 1 1 1 1 1
(R)-(Homo)3-citrate 1 1 1 1 1 1 1
(R)-2,3-Dihydroxypropane-1-sulfonate 1 1 1 1 1 1 1
(R)-3,4-Dimethoxydalbergione 1 1 1 1 1 1 1
(R)-4'-Deoxyindenestrol 1 1 1 1 1 1 1
(R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate 1 1 1 1 1 1 1
(S)-2-Ethyl-3-hydroxypropionic acid -3.281 1 1 1 1 1 1 1
(S)-ATPA 1 1 1 1 1 1 1
(S)-ATPA +1.352 1 1 1 1 1 1 1
(S)-ATPA -3.727 1 1 1 1 1 1 1
(S)-Lisofylline +1.279 1 1 20098 1 1 1 1
(S)-Lisofylline +1.619 1 1 25695 1 1 1 1
(S)-Lisofylline +3.5 1 1 41246 1 1 1 1
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine 1 35532 1 1 1 1 1
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine 1 1 1 1 1 1 1
(S)-Piperazine-2-carboxylic acid 1 1 1 1 1 1 1
(S)-Ureidoglycolic acid 1 38748 1 1 1 1 1
?,?-Trehalose -1.065 1 1 1 1 1 1 1
?17-6-keto PGF1? 1 1 1 1 1 1 1
?-Alanyl-L-arginine 1 1 1 1 1 1 31722
?-Aminodiphenylacetic acid 1 1 1 1 1 1 117605
?-Gal-NONOate 1 1 1 1 1 1 1
?-Hexalactone +1.391 1 34970 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +1.655 1 1 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +4.372 1 1 1 1 1 1 1
?-PHENYL-gamma-Aminobutyric Acid +4.668 1 1 1 1 1 1 1
?-vinyl acrylic acid 1 21942 1 1 1 1 1
1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1 1 1 1 1 1 1
1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol +4.016 21929 1 1 1 1 1 1
1-(2-hydroxyethyl)-1-methylguanidine 1 1 11593 1 1 1 1
1-(2-hydroxyethyl)-1-methylguanidine +1.401 1 1 12622 1 1 1 1
1-(2-Pyrimidyl)piperazine 1 1 55188 1 1 1 1
1(3)-glyceryl-PGH2 +3.848 1 17911 1 1 1 1 1
1(3)-glyceryl-PGH2 -5.881 1 1 1 1 1 1 1
1(3)-glyceryl-PGH2 -6.117 1 1 1 1 1 1 1
1-(3-Aminopropyl)-4-aminobutanal +1.427 1 129387 1 1 1 1 1
1-(3-Aminopropyl)-4-aminobutanal +2.794 1 1 57614 1 1 1 1
1-(4'-Hydroxyphenyl)ethanol 1 1 1 1 1 1 1
1-(4'-Hydroxyphenyl)ethanol -4.245 1 1 1 1 1 1 1
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +2.266 1 1 1 1 1 1 1
1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.03 1 1 1 1 1 1 1
1-(5-Hydroxy-2-pyrimidinyl)piperazine +3.073 192600 1 1 1 1 1 1
1-(5-Ketohexyl)-3-methylxanthine 1 1 1 1 1 1 1
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +1.628 1 1 1 1 1 1 1
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +4.121 1 1 1 1 1 1 1
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane 1 1 1 1 1 1 1
1,2,3,4,6,7,8-Heptachlorodibenzodioxin 1 1 1 1 1 1 1
1,2,3,4,6,7,8-Heptachlorodibenzodioxin +5.618 1 1 1 1 1 1 1
1,2,3,4,7,8,9-Heptachlorodibenzofuran 1 1 1 1 1 1 1
1,2,3,7,8-Pentachlorodibenzodioxin 1 1 1 1 1 1 1
1,2-Dihexanoyl-sn-glycerol -5.689 1 1 1 1 1 1 1
1,2-dihydrostilbene 1 1 1 1 1 1 1
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate 1 1 1 1 1 1 1
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +2.657 1 1 1 1 46909 1 1
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +9.494 1 1 1 1 1 1 1
1,2-Epoxypropane +3.905 1 1 1 1 7922 1 1
1,2-Naphthoquinone 1 1 7964 1 1 1 1
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +1.218 1 1 20497 1 1 1 1
1,3,5-Trihydroxyxanthone 1 1 1 1 1 1 1
1,3,5-Trimethoxybenzene 1 1 1 1 1 1 1
1,3,5-Trimethoxybenzene +1.392 1 29678 1 1 1 1 1
1,3,5-Trimethoxybenzene -3.963 1 1 1 1 1 1 1
1,3,5-Trimethoxybenzene -4.272 1 1 1 1 1 1 1
1,3,5-Trimethoxybenzene -4.335 1 1 1 1 1 1 1
1,3,5-Trimethoxybenzene -4.417 1 1 1 1 1 1 1
1,3,5-Trimethoxybenzene -4.565 1 1 1 1 1 1 1
1,3-Dimethyl-6,8-isoquinolinediol 1 1 1 1 1 1 1
1,3-Diphenylpropane 1 1 1 1 1 1 1
1,3-Diphenylpropane +4.64 1 1 1 1 1 1 26943
1,3-Diphenyltetramethyldisiloxane +4.335 1 1 1 1 1 1 1
1,4'-Bipiperidine-1'-carboxylic acid +1.97 1 1 73418 1 1 1 1
1,4'-Bipiperidine-1'-carboxylic acid +2.15 1 1 1 1 1 1 1
1,4'-Bipiperidine-1'-carboxylic acid +3.077 1 1 1 1 1 1 1
1,4'-Bipiperidine-1'-carboxylic acid +6.114 1 1 1 1 1 1 1
1,4-Dioxane -3.199 1 1 1 1 1 1 1
1,5-Naphthalenediamine +3.527 1 1 1 1 1 1 1
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.74 1 1 1 1 1 1 1
1,6-Dimethoxypyrene +3.231 1 1 1 1 1 1 1
1,8-Diazacyclotetradecane-2,9-dione +3.608 1 1 1 1 1 1 1
1?,3?,4?-p-menthane-3,8-diol 1 1 1 1 1 1 1
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene 1 1 1 6357 1 1 1
10,11-Dihydro-10,11-dihydroxyprotriptyline +1.396 1 1 1 1 1 1 7954
10,11-Dihydro-10,11-dihydroxyprotriptyline +4.065 1 1 39084 1 1 1 1
10-[3]-ladderane-decanoic acid 1 1 1 1 1 1 1
1000.2871@0.891 1 1 1 1 1 1 1
1002.3986@3.706 1 1 1 1 1 1 1
1003.4032@3.476 1 1 1 1 1 1 1
1004.4305@8.341 1 1 1 1 1 1 1
1006.2769@0.889 1 1 1 1 1 1 1
1010.4479@8.339 1 1 1 1 1 1 1
1014.2706@0.892 1 1 1 1 1 1 1
1014.4638@6.902 1 1 1 1 1 1 1
1018.2633@0.89 1 1 1 1 1 1 1
1020.392@8.356 1 1 1 1 1 1 1
1021.2728@0.89 1 1 1 1 1 1 1
1022.2518@0.894 1 1 1 1 1 1 1
1023.2734@0.89 1 1 1 1 1 1 1
1032.9858@0.999 1 1 1 1 1 1 1
1034.3962@8.337 1 1 1 1 1 1 1
1036.446@6.901 1 1 1 1 1 1 1
1039.0289@1.872 1 1 1 1 1 1 1
1039.0293@1.825 1 1 1 1 1 1 1
1040.0323@1.868 1 1 1 1 1 1 1
1044.5747@9.083 1 1 1 1 1 1 1
1044.5763@9.064 1 1 1 1 1 1 1
1048.6337@8.469 1 1 1 1 1 1 1
1050.4408@6.901 1 1 1 1 1 1 1
1054.5312@9.08 1 1 1 1 1 1 1
1059.2192@0.891 1 1 1 1 1 1 1
1062.6025@6.131 1 1 1 1 1 1 1
1065.2185@0.891 1 1 1 1 1 1 1
1065.4048@8.468 1 1 1 1 1 1 1
1066.2334@0.893 1 1 1 1 1 1 1
107.0663@1.638 1 17540 1 1 1 1 1
107.0766@6.458 1 1 1 1 1 1 1
1070.2308@0.889 1 1 1 1 1 1 1
1070.7845@8.469 1 1 1 1 1 1 1
1072.2358@0.889 1 1 1 1 1 1 1
1074.6136@6.942 1 1 1 1 1 1 1
1075.2051@0.89 1 1 1 1 1 1 1
1082.4218@3.889 1 1 1 1 1 1 1
1083.9965@2.87 1 1 1 1 1 1 1
1085.2285@0.889 1 1 1 1 1 1 1
1086.2397@0.888 1 1 1 1 1 1 1
1089.2275@0.89 1 1 1 1 1 1 1
1091.2303@0.889 1 1 1 1 1 1 1
1093.2069@0.888 1 1 1 1 1 1 1
1094.2148@0.89 1 1 1 1 1 1 1
1097.2167@0.89 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +12.825 1 1 1 1 1 7059 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +4.348 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +6.422 1 1 1 1 1 1 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.642 1 1 1 1 1 1 1
10-Deacetyl-2-debenzoylbaccatin III -5.767 1 1 1 1 1 1 1
10-deacetylbaccatin III 1 1 1 1 1 1 1
10-Deoxygeniposidic acid 1 1 1 1 1 1 1
10-Desacetyltaxuyunnanin C 1 1 1 1 1 1 1
10-dodecynoic acid 1 1 1 1 1 1 1
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +8.047 1 1 1 1 1 1 1
10-hydroxy-8Z-Decene-4,6-diynoic acid 1 1 1 1 1 1 1
10-Hydroxydesmethylnortriptyline 1 1 1 1 1 1 1
10-Hydroxymorroniside 1 1 1 1 1 1 1
10-Hydroxymorroniside +2.489 1 1 1 1 85430 1 1
10-keto stearic acid +11.219 1 1 1 1 1 1 5091
10-nitro,9Z,12Z-octadecadienoic acid 1 1 1 1 1 1 1
10-Oxabenzo[def]chrysen-9-one 1 1 1 1 1 1 1
11,12,15-trihydroxy palmitic acid 1 1 1 1 1 1 8847
11,12,15-trihydroxy palmitic acid +9.746 1 1 1 1 1 1 1
11,12,15-trihydroxy palmitic acid -8.111 1 1 1 1 1 1 1
11,12-Dihydroxybenzo[a]pyrene 1 1 1 1 1 1 37621
11?-Acetoxykhivorin 1 1 1 1 1 1 1
1100.4318@3.367 1 1 1 1 1 1 1
1100.4343@3.305 1 1 1 1 1 1 1
1104.1964@0.889 1 1 1 1 1 1 1
1106.4102@3.146 1 1 1 1 1 1 1
1106.6294@6.195 1 1 1 1 1 1 1
1114.1898@0.889 1 1 1 1 1 1 1
1118.2065@0.892 1 1 1 1 1 1 1
1119.2012@0.888 1 1 1 1 1 1 1
1121.191@0.887 1 1 1 1 1 1 1
1122.1896@0.888 1 1 1 1 1 1 1
1126.1913@0.888 1 1 1 1 1 1 1
1126.9209@13.723 1 1 1 1 1 1 1
113.0544@1.148 1 34296 1 1 1 1 1
1131.1804@0.897 1 1 1 8203 1 1 1
1132.1881@0.892 1 1 1 1 1 1 1
1134.6237@5.956 1 1 1 1 1 1 1
1138.044@1.773 1 1 1 1 1 1 1
1138.724@10.613 1 1 1 1 1 1 1
114.0748@1.026 1 1 1 1 1 1 1
1143.1064@3.667 1 1 1 1 1 1 1
1144.1927@0.89 1 1 1 1 1 1 1
1145.3203@13.499 1 1 1 6339 1 1 1
1145.3229@13.655 1 1 1 1 1 1 1
1146.3219@13.489 1 1 1 1 1 1 1
115.0713@1.117 1 1 1 1 1 1 1
1152.0232@3.34 1 1 1 1 1 1 1
1155.175@0.888 1 1 1 1 1 1 1
116.0761@3.83 27298 1 1 1 1 1 1
1166.175@0.891 1 1 1 1 1 1 1
1170.1465@0.89 1 1 1 1 1 1 1
1177.136@0.89 1 1 1 1 1 1 1
1180.6217@6.927 1 1 1 1 1 1 633779
1184.6501@6.938 1 1 1 1 5509 1 1
1184.6506@6.936 1 1 1 1 1 1 1
1185.6538@6.935 1 1 1 1 1 1 1
1185.6552@6.939 1 1 1 1 1 1 83798
1186.4318@3.429 1 1 1 1 1 1 1
1186.6656@6.964 1 1 1 1 1 1 1
1187.669@6.935 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 -9.305 1 1 1 1 1 1 1
11alpha,17beta-Dihydroxyandrost-4-en-3-one diacetate 1 1 1 1 1 1 1
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione 1 1 1 1 11462 1 1
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione +8.954 1 1 1 1 10193 1 1
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione +9.632 1 1 1 1 8366 1 1
11-beta-hydroxyandrosterone-3-glucuronide 1 1 1 1 1 1 1
11-beta-hydroxyandrosterone-3-glucuronide +5.465 1 1 1 1 15446 1 1
11-beta-hydroxyandrosterone-3-glucuronide +5.943 1 1 1 1 1 1 1
11-beta-hydroxyandrosterone-3-glucuronide -6.266 1 1 1 1 1 1 1
11-Deoxylandomycinone 1 1 1 1 1 1 1
11-Deoxylandomycinone -1.615 1 1 1 1 1 1 1
11E,13-Tetradecadienyl acetate 1 1 1 1 1 1 1
11E,13Z-Hexadecadienal 1 1 1 1 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +7.338 38700 1 1 1 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +9.276 1 1 1 1 1 1 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +9.906 1 1 1 1 1 1 1
11-Hydroxyandrosterone 1 1 1 1 1 1 1
11-lauroleic acid 1 1 1 1 1 1 1
11-lauroleic acid +11.654 1 1 1 1 1 1 1
11-lauroleic acid +6.537 1 1 1 1 1 1 1
11-O-Demethyl-7-methoxypradinone II 1 1 1 1 1 1 1
11S-hydroxy-hexadecanoic acid -11.508 1 1 1 1 1 1 1
11S-hydroxy-hexadecanoic acid -11.953 1 1 1 1 1 1 1
11Z-Eicosenal 1 1 1 1 1 1 1
12:0 Cholesteryl ester 1 1 1 1 1 1 1
1202.0378@2.118 1 1 1 1 1 1 1
1205.6208@6.945 1 1 1 1 1 1 125372
1206.6263@9.082 1 1 1 1 1 1 1
1206.634@9.073 1 1 1 1 1 1 1
1206.634@9.206 1 1 1 1 1 1 1
1207.6372@9.105 1 1 1 1 1 1 1
1208.7471@10.004 1 1 1 1 1 1 1
1210.6573@9.268 1 1 1 1 1 1 1
1211.6664@6.944 1 1 1 1 1 1 1
1212.6793@9.263 1 1 1 1 1 1 1
1214.6896@9.264 1 1 1 1 9595 1 1
1214.7935@9.886 1 1 1 1 1 1 1
1218.571@6.961 1 1 1 1 1 1 1
1218.574@6.971 1 1 1 1 1 1 10127
1218.8245@10.634 1 1 1 1 1 1 1
1219.1218@0.889 1 1 1 1 1 1 1
1222.494@3.704 1 1 1 1 1 1 1
1222.4941@3.773 1 1 1 1 1 1 1
1222.4952@3.657 1 1 1 1 1 1 1
1223.6008@9.254 1 1 1 1 1 1 58148
1224.6482@6.966 1 1 1 1 1 1 1
1226.599@6.949 1 1 1 1 1 1 29998
1227.602@6.939 1 1 1 1 1 1 1
1227.6299@9.264 1 1 1 1 18822 1 1
1228.6519@9.261 1 1 1 1 1 1 1
1230.662@9.26 1 1 1 1 1 1 1
1231.6277@9.204 1 1 1 1 1 1 5161
1232.6436@6.965 1 1 1 1 1 1 1
1233.648@6.945 1 1 1 1 1 1 1
1233.802@10.589 1 1 1 1 1 1 1
1234.5428@6.917 1 1 1 1 1 1 31270
1235.799@10.588 1 1 1 1 1 1 1
1236.6786@9.261 1 1 1 1 1 1 1
1237.5579@6.933 1 1 1 1 1 1 1
1237.5586@6.945 1 1 1 1 1 1 43969
1238.5693@9.122 1 1 1 1 1 1 73728
1238.5708@9.216 1 1 1 1 1 1 243498
1239.5748@9.256 1 1 1 1 1 1 79240
1240.592@6.941 1 1 1 1 1 1 1
1243.6038@9.265 1 1 1 1 29315 1 1
1243.6062@6.943 1 1 1 1 1 1 1
1245.6346@9.26 1 1 1 1 1 1 1
1246.8413@10.586 1 1 1 1 1 1 1
1250.597@9.202 1 1 1 1 1 1 1
1252.7795@10.586 1 1 1 1 1 1 1
1262.5713@6.941 1 1 1 1 1 1 1
1265.587@6.943 1 1 1 1 1 1 1
1266.7019@6.177 1 1 1 1 1 1 1
1266.7031@6.079 1 1 1 1 1 1 1
1267.7073@6.18 1 1 1 1 1 1 1
1268.8225@9.075 1 1 1 1 1 1 1
1268.8267@9.057 1 1 1 1 1 1 1
127.0661@1.621 1 1 1 1 1 1 1
1270.5198@6.914 1 1 1 1 1 1 5678
1272.5222@6.93 1 1 1 1 1 1 30938
1278.7823@9.058 1 1 1 1 1 1 1
1281.8007@10.585 1 1 1 1 1 1 1
1289.0806@0.9 1 1 1 10678 1 1 1
129.1333@1.088 1 1 1 1 1 1 1
129.899@0.897 1 1 1 1 1 1 1
12-amino-octadecanoic acid 1 1 1 1 1 1 1
12-amino-octadecanoic acid +11.259 1 1 1 1 22187 1 1
12-chloro-dodecanoic acid 1 1 1 1 1 1 1
12-Hydroxydihydrochelirubine 1 1 1 1 1 1 1
12-Hydroxydihydrochelirubine -7.665 1 1 1 1 1 1 1
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid 1 1 1 1 1 1 1
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -11.167 1 1 1 1 1 1 1
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -7.967 1 1 1 1 1 1 1
12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid 1 1 1 1 1 1 1
12R-acetoxy-7Z-punaglandin 3 1 1 1 1 1 1 1
13,14-dihydro-15-keto Prostaglandin J2 1 1 1 1 1 1 9208
13,14-dihydro-15-keto-PGD2-d4 1 1 1 1 1 1 1
13,14-dihydro-15-keto-tetranor PGF1? 1 1 1 1 1 1 1
13,14-dihydro-15-keto-tetranor PGF1? -8.327 1 1 1 1 1 1 1
13,14-dihydro-16,16-difluoro Prostaglandin E1 1 1 1 1 1 1 1
130.1551@4.866 1 1 1 1 1 1 1
1300.7623@9.057 1 1 1 1 1 1 1
1303.075@0.902 1 1 1 1 1 7278 1
1326.5062@3.286 1 1 1 1 1 1 1
1330.7719@7.792 1 1 1 1 1 1 1
1331.8159@9.077 1 1 1 1 1 1 1
1335.0442@0.891 1 1 1 1 1 1 1
1336.7418@9.057 1 1 1 1 1 1 1
1354.7565@6.191 1 1 1 1 1 1 1
1381.0327@0.887 1 1 1 1 1 1 1
139.0693@1.624 1 1 1 1 1 1 1
139.972@0.828 1 1 1 1 1 1 1
1393.2517@7.259 1 1 1 1 1 1 1
1399.7842@6.318 1 1 1 1 1 1 1
13-Deoxydaunorubicin 1 1 1 1 1 1 1
13-Deoxytedanolide 1 1 1 1 1 1 1
13-Deoxytedanolide +7.072 1 1 1 1 1 1 1
13-Deoxytedanolide -7.06 1 1 1 1 1 1 1
13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one +1.63 1 1 1 1 1 1 1
13H-Dibenzo[a,g]fluorene 1 1 1 1 1 1 18699
13H-Dibenzo[a,g]fluorene +3.063 1 1 1 1 1 1 45601
13H-Dibenzo[a,g]fluorene -5.178 1 1 1 1 1 1 1
13-Hydroxypergolide glucuronide 1 1 14579 1 1 1 1
13-Hydroxypergolide glucuronide -7.254 1 1 1 1 1 1 1
13-Hydroxypergolide glucuronide -7.338 1 1 1 1 1 1 1
13-Hydroxypergolide glucuronide -7.461 1 1 1 1 1 1 1
13-tetradecen-2,4-diyn-1-ol +1.202 1 1 1 1 1 1 1
13-tetradecen-2,4-diyn-1-ol +2.271 1 1 1 1 21639 1 1
14(Z)-Eicosenoic Acid 1 1 1 1 1 1 1
14,14,14-Trifluoro-11Z-tetradecenyl acetate 1 1 1 1 1 1 1
140.9522@0.839 1 1 1 1 1 1 1
141.0827@1.399 1 1 17396 1 1 1 1
1438.731@8.337 1 1 1 1 1 1 1
1442.5894@3.822 1 1 1 1 1 1 1
1460.7136@8.337 1 1 1 1 1 1 1
1471.1877@13.723 1 1 1 1 1 1 1
15(R)-17-phenyl trinor PGF2? isopropyl ester +8.216 1 1 1 1 1 1 1
150.0856@2.695 1 1 1 1 74806 1 1
155.8878@0.896 1 1 1 1 1 1 1
15-HETE-G -8.337 1 1 1 1 1 1 1
15-HETE-GABA 1 1 1 1 1 1 1
15-hydroxy stearic acid -12.066 1 1 1 1 1 1 1
15-hydroxy stearic acid -12.818 1 1 1 1 1 1 1
15-octadecene-9,11,13-triynoic acid 1 1 1 1 1 1 1
15-octadecene-9,11,13-triynoic acid +3.513 1 1 22937 1 1 1 1
15-Oxo-5?-cholan-24-oic Acid +8.268 1 1 1 1 1 1 1
15-oxo-hexadecanoic acid 1 1 1 1 1 1 1
15-oxo-hexadecanoic acid -12.419 1 1 1 1 1 1 1
15-oxo-LXA4 38549 1 1 1 1 1 1
15R-PGA2 methyl ester, 15-acetate 1 1 1 1 1 1 1
16,17-epoxy-DHA 1 1 1 1 1 6167 1
161.8493@1.141 1 1 1 1 1 1 1
163.8463@0.926 1 1 1 1 1 1 1
1633.0988@10.597 1 1 1 1 1 1 1
1636.1179@10.587 1 1 1 1 1 1 1
167.0975@1.629 1 1 1 1 1 1 1
169.1137@12.21 1 1 1 1 1 1 1
1693.0693@10.589 1 1 1 1 1 1 1
1699.094@9.058 1 1 1 1 1 1 1
16alpha,17alpha-Dihydroxyprogesterone acetophenide +6.742 1 1 1 17978 1 1 1
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone 1 1 1 1 1 1 1
16-Feruloyloxypalmitate 1 1 1 1 1 1 1
16-phenoxy tetranor PGF2? 1 1 1 1 1 1 1
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate) 1 1 1 1 1 1 1
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione +11.499 1 1 1 1 1 12395 1
171.1108@7.169 1 10939 1 1 1 1 1
177.0357@1.656 1 1 1 1 1 1 1
179.8876@1.094 1 1 1 1 1 1 1
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one 34848 1 1 1 1 1 1
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate 1 1 1 1 1 1 1
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate +10.393 1 1 1 12075 1 1 1
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol +7.36 1 1 14634 1 1 1 1
17-Epiestriol 1 1 1 1 1 1 1
17-Epiestriol +3.407 1 1 1 14420 1 1 1
17-Epiestriol +4.309 1 1 1 1 1 1 1
17-Epiestriol +4.471 1 1 17253 1 1 1 1
17-Epiestriol +4.642 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide +5.125 1 1 1 1 56000 1 1
17-hydroxyandrostane-3-glucuronide +5.203 1 1 1 1 59191 1 1
17-hydroxyandrostane-3-glucuronide +6.139 1 1 1 1 5606 1 1
17-hydroxyandrostane-3-glucuronide +6.333 1 1 1 1 44880 1 1
17-hydroxyandrostane-3-glucuronide +6.63 1 1 1 1 190400 1 1
17-hydroxyandrostane-3-glucuronide +7.386 1 1 1 1 5770 1 1
17-hydroxyandrostane-3-glucuronide -6.168 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide -6.316 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide -6.401 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide -6.611 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide -6.629 1 1 1 1 1 1 1
17-hydroxyandrostane-3-glucuronide -7.07 1 1 1 1 1 1 1
17-Methylmorphinan 1 1 1 1 1 1 1
17-phenoxy trinor PGF2? ethyl amide 1 1 1 1 1 1 1
17-phenoxy trinor PGF2? ethyl amide +6.546 1 1 1 1 1 1 1
17-phenoxy trinor PGF2? ethyl amide -10.394 1 1 1 1 1 1 1
17-phenoxy trinor Prostaglandin F2? isopropyl ester 1 1 1 1 1 1 1
17-phenyl trinor PGF2? diethyl amide 1 1 1 1 1 1 1
17-Propyl-5alpha-androst-2-en-17beta-ol 1 1 1 1 11934 1 1
17-trifluoromethylphenyl trinor PGF2? 1 1 1 1 1 1 1
17-trifluoromethylphenyl trinor PGF2? -7.58 1 1 1 1 1 1 1
17-trifluoromethylphenyl trinor PGF2? -8.227 1 1 1 1 1 1 1
17-trifluoromethylphenyl-13,14-dihydro trinor PGF2? 1 1 1 1 1 1 1
17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1? 1 1 1 1 1 1 1
183.1367@3.458 1 1 1 1 1 1 1
184.8556@1.091 1 1 1 1 1 1 1
18-hydroxy-9R,10S-epoxy-stearic acid +10.579 1 1 1 45558 1 1 1
18-hydroxy-9R,10S-epoxy-stearic acid +13.44 1 1 1 1 8066 1 1
18-hydroxy-9S,10R-epoxy-stearic acid +10.572 1 1 1 55663 1 1 1
18-Oxocortisol 27890 1 1 1 1 1 1
18-oxo-Resolvin E1 +6.21 1 1 1 1 1 1 1
18-oxo-Resolvin E1 -6.181 1 1 1 1 1 1 1
18-oxo-Resolvin E1 -8.888 1 1 1 1 1 1 1
198.1114@3.015 1 1 1 1 1 1 1
198.815@0.941 1 1 1 1 1 1 1
19-hydroxy-PGA2 1 1 1 1 1 1 1
19-hydroxy-PGA2 +6.978 1 9985 1 1 1 1 1
19-hydroxy-PGA2 +7.509 1 20371 1 1 1 1 1
19-hydroxy-Resolvin E1 +3.402 1 1 1 1 1 1 1
19-Oxo-9-cis-retinoic acid 1 32172 1 1 1 1 1
1'-Acetoxyeugenol acetate 1 1 1 1 1 1 1
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol 1 1 1 1 1 1 1
1-amino-3,3-diethoxypropane 1 1 1 1 1 1 1
1-Aminocyclohexanecarboxylic acid +1.844 1 1 1 1 1 1 40924
1-Aminocyclohexanecarboxylic acid +2.185 1 134308 1 1 1 1 1
1-Aminocyclohexanecarboxylic acid +2.262 1 171812 1 1 1 1 1
1-Caffeoyl-beta-D-glucose 1 1 1 1 1 1 1
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol 1 1 1 1 1 1 1
1-Epideacetylbowdensine +3.503 1 1 1 1 1 1 1
1-Epideacetylbowdensine +4.148 25260 1 1 1 1 1 1
1-Fluorocyclohexadiene-cis,cis-1,2-diol 1 1 1 1 1 1 1
1-Guanidino-1-deoxy-scyllo-inositol 1 1 1 1 1 1 1
1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- 1 1 1 1 1 1 1
1-Hydroxyhexane-1,2,6-tricarboxylate +1.339 1 1 1 1 1 1 1
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone +5.542 16537 1 1 1 1 1 1
1-Methylhypoxanthine +2.314 1 1 1 1 1 1 1
1-Methylhypoxanthine +3.451 1 1 1 1 1 1 1
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.238 1 1 1 1 1 1 1
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.52 1 1 1 1 1 1 1
1-Methylpyrrolinium 1 1 1 1 1 1 1
1-Methyluric acid -2.872 1 1 1 1 1 1 1
1-Naphthylamine +4.66 1 1 1 1 1 1 1
1-Naphthylmethanol glucuronide -4.159 1 1 1 1 1 1 1
1-NBD-decanoyl-2-decanoyl-sn-Glycerol 1 1 1 1 1 1 1
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1 1 10229 1 1 1 1
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.1 1 1 1 1 1 1 1
1-O-Feruloyl-?-D-glucose 1 1 1 1 1 1 1
1-Oleoyl Lysophosphatidic Acid 1 1 22831 1 1 1 1
1-O-Methyl-myo-inositol -1.215 1 1 1 1 1 1 1
1-Phenyl-5-heptene-1,3-diyne 1 1 1 1 1 1 1
1-Phenylbiguanide 1 1 1 1 1 1 1
1-tert-Butoxy-2-propanol 100652 1 1 1 1 1 1
1-Tridecene-3,5,7,9,11-pentayne +6.287 1 1 1 1 1 1 6456
2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) 1 1 1 1 1 1 1
2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +4.389 1 1 1 1 1 1 1
2(3H)-Furanone +1.625 1 1 1 1 1 1 1
2-(Acetamidomethylene)succinate 1 1 1 1 1 1 1
2-(Acetamidomethylene)succinate +1.835 1 1 1 1 1 1 1
2-(beta-D-Glucosyl)-sn-glycerol 1 1 1 1 1 1 1
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine 20582 1 1 1 1 1 1
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile 1 1 1 1 1 1 1
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 1 1 1 1 1 1 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.229 1 1 19597 1 1 1 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.479 1 1 1 1 1 1 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.803 1 1 1 1 1 1 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +8.414 1 1 1 1 1 1 1
2,2-Dimethyl Succinic acid +3.216 1 1 1 1 1 1 1
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.515 1 1 1 1 1 1 1
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate +4.498 1 1 1 1 1 1 1
2,3,3-Triphenylacrylonitrile 1 1 1 1 1 1 347773
2,3,3-Triphenylacrylonitrile +3.239 1 1 1 1 1 1 1.56E+07
2,3,3-Triphenylacrylonitrile +3.664 1 1 1 1 1 1 1
2,3,3-Triphenylacrylonitrile +5.05 1 1 1 1 1 1 125355
2,3,5-Trimethacarb +0.756 1 1 1 1 1 1 28085
2,3-di-0-hexanoyl-alpha-glucopyranose 1 1 1 1 1 1 1
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid 1 1 1 1 1 1 1
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -9.05 1 1 1 1 1 1 1
2,3-diamino-propionic acid 1 20054 1 1 1 1 1
2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid 1 1 1 1 1 1 1
2,3-Dihydroisogedunin 1 1 1 1 14224 1 1
2,3-dihydroxy-3-methylbutyric acid 1 1 1 1 1 1 1
2,3-dinor Fluprostenol 1 1 1 1 1 1 1
2,3-dinor Thromboxane B1 1 1 1 1 1 1 1
2,3-dinor Thromboxane B1 +6.425 1 1 1 1 1 1 1
2,3-dinor Thromboxane B1 +7.377 789819 1 1 1 1 1 1
2,3-dinor Thromboxane B1 +8.079 71608 1 1 1 1 1 1
2,3-dinor Thromboxane B1 -7.365 1 1 1 1 1 1 1
2,3-Dinor-6-keto-prostaglandin F1 a +7.197 5323 1 1 1 1 1 1
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile 1 1 1 1 1 1 1
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile +4.411 1 1 1 1 1 1 1
2,4,5-Trihydroxytoluene +3.289 1 1 11070 1 1 1 1
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl- 1 21075 1 1 1 1 1
2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone 1 1 1 1 1 1 1
2,4,6,8-decatetraenal 1 1 1 1 1 1 1
2,4,6,8-decatetraenal +3.399 1 10701 1 1 1 1 1
2,4,6-trimethyl-3,5-dinitrobenzonitrile 1 1 1 1 1 1 1
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose +1.229 1 7044 1 1 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +1.403 8867 1 1 1 1 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +1.565 1 1 1 1 17207 1 1
2,4-Diamino-6,7-dimethoxyquinazoline +3.183 1 1 1 1 1 1 1
2,4-Diamino-6-hydroxylaminotoluene 1 1 1 1 1 1 1
2,4-Diaminoanisole +3.832 1 1 68166 1 1 1 1
2,4'-Diphenyldiamine 1 1 1 1 1 1 1
2,4-heptadienal 1 1 1 1 1 5771 1
2,5-Diaminotoluene 1 1 1 1 1 1 1
2,5-Diaminotoluene +1.229 1 1 1 1 1 1 1
2,5-Xylidine +4.17 1 1 10037 1 1 1 1
2,6-Diamino-4-nitrotoluene 1 1 219393 1 1 1 1
2,6-Dimethoxyphenol 1 1 1 1 1 1 1
2,6-Dimethoxyphenol +4.351 34176 1 1 1 1 1 1
2,6-Dimethoxyphenol +4.426 58305 1 1 1 1 1 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +7.587 1 1 1 1 1 1 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +8.473 1 1 1 1 1 1 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -7.601 1 1 1 1 1 1 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -8.471 1 1 1 1 1 1 1
2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol 1 1 1 1 1 1 1
2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +13.442 1 1 1 8922 1 1 1
2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +4.977 14549 1 1 1 1 1 1
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol 1 1 1 1 1 1 1
20?-Dihydroprogesterone glucuronide 1 1 1 1 22101 1 1
201.8772@0.891 1 1 1 1 1 1 1
206.8693@0.891 1 1 14590 1 1 1 1
207.8617@1.091 1 1 1 1 1 1 1
20-hydroxy-PGE2 +6.304 1 29158 1 1 1 1 1
211.1633@8.736 1 1 1 9066 1 1 1
211.8491@0.895 1 1 1 1 1 1 1
215.1009@3.766 1 1 1 1 1 1 18302
224.8564@0.945 1 1 1 1 1 1 1
227.1383@3.223 1 1 1 1 1 1 1
230.868@1.092 1 1 1 1 1 1 1
237.1085@1.404 1 1 1 1 1 1 1
239.8435@0.895 1 1 1 1 1 18675 1
23-nor-22-oxo-chol-5-en-3beta-ol 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
24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +8.241 1 1 1 1 11719 1 1
241.1393@4.757 1 1 1 1 1 1 1
242.9024@0.839 1 1 1 1 1 1 1
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol +11.649 1 1 10619 1 1 1 1
24-vinyloxy-cholest-5,23Z-dien-3beta-ol 1 1 1 1 1 1 1
256.1425@1.131 1 1 11233 1 1 1 1
256.9985@0.83 1 1 1 1 1 1 1
257.1321@3.426 1 1 1 1 1 1 1
258.8263@0.915 1 1 1 1 1 1 1
259.114@1.01 1 1 1 1 1 1 1
263.1554@6.878 1 1 1 1 1 1 1
264.8263@0.893 1 1 1 1 1 1 1
268.1638@1.622 1 1 1 1 1 1 1
268.9501@0.844 1 1 1 1 1 1 1
273.802@0.893 1 1 1 1 1 1 1
274.8194@0.891 1 1 1 1 1 1 1
275.2067@11.018 1 1 1 1 1 1 1
275.8296@0.9 1 7343 1 1 1 1 1
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +8.912 1 1 1 1 1 1 1
283.931@0.836 1 1 1 1 9244 1 1
286.1523@3.466 1 1 1 1 1 1 1
289.191@8.353 1 1 1 1 1 1 1
289.8982@0.912 1 1 1 1 1 1 1
289.9267@5.605 1 1 1 1 1 1 1
290.1479@1.391 1 42542 1 1 1 1 1
298.169@6.171 1 1 1 1 1 1 1
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate 1 1 1 1 1 1 1
2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.138 1 1 1 1 1 1 1
2-Amino-2-methyl-1-propanol 1 1 1 1 1 1 1
2-Amino-2-methylbutanoate -1.221 1 1 1 1 1 1 1
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.98 1 33139 1 1 1 1 1
2-Amino-3-methyl-1-butanol +1.394 1 1 1 1 1 1 1
2-Amino-3-oxobutanoate 1 22103 1 1 1 1 1
2-amino-4'-hydroxy-Propiophenone +1.261 1 1 1 1 1 1 1
2-amino-4'-hydroxy-Propiophenone +3.274 1 1 1 1 1 1 1
2-amino-4'-hydroxy-Propiophenone +4.582 1 1 1 1 1 1 39543
2-Amino-5-nitrobenzophenone 1 1 1 1 1 1 1
2-Amino-5-oxohexanoate +3.136 1 1 1 1 1 1 1
2-Amino-5-oxohexanoate +3.466 1 1 10748 1 1 1 1
2-Amino-5-oxohexanoate -0.968 1 1 1 1 1 1 1
2-Amino-6-(benzylthio)purine 1 1 1 1 1 1 8319
2-amino-tetradecanoic acid 1 1 1 1 1 1 1
2-Benzimidazolylguanidine 1 42542 1 1 1 1 1
2-Benzimidazolylguanidine +1.316 1 1 1 1 1 1 1
2-Butanone, 4-(6-hydroxy-2-naphthalenyl)- 1 1 1 1 1 1 1
2-Dehydro-3-deoxy-D-xylonate 1 1 1 10410 1 1 1
2-Dehydro-3-deoxy-L-rhamnonate -1.129 1 1 1 1 1 1 1
2-Dehydro-3-deoxy-L-rhamnonate -1.65 1 1 1 1 1 1 1
2-Dehydro-3-deoxy-L-rhamnonate -3.361 1 1 1 1 1 1 1
2'-Deoxymugineic acid -1.064 1 1 1 1 1 1 1
2'-Deoxymugineic acid -1.271 1 1 1 1 1 1 1
2'-Deoxymugineic acid -3.044 1 1 1 1 1 1 1
2-Deoxystreptidine 1 1 1 1 1 1 1
2'-Deoxyuridine 1 1 1 1 1 1 1
2'-Deoxyuridine +2.52 1 1 1 1 1 1 1
2'-Deoxyuridine -1.388 1 1 1 1 1 1 1
2'-Deoxyuridine -2.449 1 1 1 1 1 1 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.067 1 122502 1 1 1 1 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.068 1 1 26930 1 1 1 1
2E,4E,8E,10E-Dodecatetraenedioic acid +8.458 1 1 1 1 1 1 1
2E,8E-Undecadiene-4,6-diynoic acid 1 1 1 1 1 1 6600
2E-hexenol +1.022 1 1 1 1 1 1 1
2E-hexenol +1.605 1 1 1 1 1 1 69941
2E-hexenol +2.972 1 1 1 1 1 1 1
2-Ethylacrylylcarnitine 1 18043 1 1 1 1 1
2-Ethyltoluene +3.762 1 1 1 1 1 1 1
2-Formyloxymethylclavam +1.393 1 1 1 1 1 1 1
2-glyceryl-PGF2? 82699 1 1 1 1 1 1
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- 1 1 1 1 1 1 1
2H-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
2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- +6.346 1 1 1 1 1 1 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +3.46 1 48000 1 1 1 1 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.085 1 1 1 1 1 1 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.216 1 1 1 1 1 1 1
2-Hexynoic acid, 6-hydroxy- +1.632 1 1 1 1 1 1 1
2-Hexynoic acid, 6-hydroxy- +2.955 1 1 1 1 11787 1 1
2-Hexynoic acid, 6-hydroxy- +3.121 1 1 1 1 6404 1 1
2-Hexynoic acid, 6-hydroxy- -4.215 1 1 1 1 1 1 1
2'-Hydroxy-2,4',6'-trimethoxychalcone +10.615 1 1 1 1 1 1 1
2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +3.438 16457 1 1 1 1 1 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.086 1 1 1 1 1 1 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.115 1 1 1 1 1 1 1
2-Hydroxy-3-carboxybenzalpyruvate 1 1 1 1 1 1 1
2-Hydroxy-3-carboxybenzalpyruvate -2.137 1 1 1 1 1 1 1
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.193 1 1 1 1 1 1 1
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.254 1 1 1 1 1 1 1
2-hydroxy-decanedioic acid +5.992 1 1 1 1 1 1 1
2-Hydroxydesmethylimipramine glucuronide 1 1 1 1 1 1 1
2-Hydroxyethinylestradiol +3.848 1 1 1 1 1 1 1
2-Hydroxyimipramine glucuronide 14407 1 1 1 1 1 1
2-Hydroxypyridine +1.347 1 1 1 1 1 1 1
2-Indanone oxime -5.172 1 1 1 1 1 1 1
2-Iodophenol methyl ether +0.885 1 1 38515 1 1 1 1
2-Methoxyestradiol-17? 3-sulfate 1 1 1 1 1 1 1
2-Methoxyestradiol-17? 3-sulfate -5.388 1 1 1 1 1 1 1
2-Methyl-3-Hydroxyethylenepyran-4-One 1 1 1 1 1 1 1
2methyl-3-ketovaleric acid +1.302 1 1 1 1 1 1 1
2-methyl-3-oxo-propanoic acid -1.282 1 1 1 1 1 1 1
2-methyl-3-Pyrimidin-2-yl-Propionic Acid 1 1 1 1 1 1 1
2-methyl-3-Pyrimidin-2-yl-Propionic Acid +1.179 1 1 1 6895 1 1 1
2-methyl-3-Pyrimidin-2-yl-Propionic Acid +3.463 1 1 1 1 1 1 1
2-Methylbenzaldehyde 1 1243875 1 1 1 1 1
2-Methylbenzaldehyde +1.222 1 1 1 1 1 1 1
2-methylbutanal oxime 1 1 1 1 1 1 1
2-Methylerythritol 42262 1 1 1 1 1 1
2-Methylerythritol +1.197 1 1 1 9506 1 1 1
2-Methylpyridine +3.658 19549 1 1 1 1 1 1
2-methyl-tridecanedioic acid +11.121 1 1 1 1 1 1 20858
2-methyl-tridecanedioic acid -9.25 1 1 1 1 1 1 1
2-methyl-tridecanedioic acid -9.444 1 1 1 1 1 1 1
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine 78070 1 1 1 1 1 1
2'-N-Acetylparomamine 1 1 1 1 1 1 1
2'-N-Acetylparomamine +1.402 1 1 1 1 1 1 1
2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate -1.069 1 1 1 1 1 1 1
2-Naphthalenesulfonic acid -5.204 1 1 1 1 1 1 1
2-Naphthylalanine +3.369 1 1 1 1 1 1 1
2-O-Acetylpseudolycorine +3.643 1 1 1 1 1 1 1
2-Oxo-6-methylthiohexanoic acid 1 1 1 1 1 1 1
2-Oxo-6-methylthiohexanoic acid +0.99 1 1 1 1 1 1 1
2-Oxo-6-methylthiohexanoic acid +1.354 1 1 1 1 1 1 36890
2-Oxo-7-methylthioheptanoic acid 1 1 1 1 1 1 1
2-Oxo-8-methylthiooctanoic acid 1 1 1 1 1 1 1
2-oxo-docosanoic acid +7.677 1 1 1 1 1 1 1
2-oxo-dodecanoic acid +5.554 1 1 1 1 1 1 1
2-oxo-dodecanoic acid +6.842 1 1 1 1 1 1 1
2-oxo-heneicosanoic acid 1 1 1 1 1 1 14682
2-Oxosuberate +1.099 1 1 1 1 1 8609 1
2-Oxosuberate +1.629 1 1 1 1 1 1 1
2-Oxosuberate +3.993 1 1 1 1 1 1 1
2-Oxosuberate -1.385 1 1 1 1 1 1 1
2-Oxosuberate -1.616 1 1 1 1 1 1 1
2-Phenylbutyrolactone +11.496 1 1 1 17035 1 1 1
2-Phenylbutyrolactone +3.335 1 1 1 1 1 1 1
2-Phenylbutyrolactone +5.028 1 1 1 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- 1 1 1 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +1.397 1 1 1 8249 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.004 1 1 25127 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.038 21715 1 1 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.472 1 1 10386 1 1 1 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +5.109 1 1 50119 1 1 1 1
2-Propylmalate 1 1 1 1 1 1 1
2-Propynal 1 1 1 1 1 1 1
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +1.621 1 1 1 1 8692 1 1
2-Pyridyl hydroxymethane sulfonic acid -1.217 1 1 1 1 1 1 1
2-Pyridylethanol 1 1 1 1 1 1 1
2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl- 1 1 1 1 1 1 14290
2R-aminoheptanoic acid +0.95 1 1 467033 1 1 1 1
2-Succinylbenzoate 1 1 1 1 1 1 1
2-tridecenal 1 1 1 1 1 1 10685
2-undecenal 1 1 10883 1 1 1 1
3-(1-Carboxyvinyloxy)anthranilate +4.124 1 1 1 1 1 1 1
3-(2'-Methylthio)ethylmalic acid 1 1 1 1 1 1 1
3-(3,4-Dihydroxyphenyl)lactate 1 1 1 1 1 1 1
3-(4-Chlorophenyl)-2H-1-benzopyran-2-one 1 1 1 1 1 1 1
3-(N-Nitrosomethylamino)propionaldehyde 1 1 146480 1 1 1 1
3-(N-Nitrosomethylamino)propionitrile +1.237 1 1 36366 1 1 1 1
3-(N-Nitrosomethylamino)propionitrile -1.041 1 1 1 1 1 1 1
3-(Pyrazol-1-yl)-L-alanine -0.877 1 1 1 1 1 1 1
3,3-Bis(4-hydroxyphenyl)pentane 1 1 1 1 1 1 1
3,3-Bis(4-hydroxyphenyl)pentane +3.656 1 1 1 1 1 1 1
3,3'-Dimethoxybenzidine 1 1 1 1 1 1 1
3,3-Dimethyl-butanoic acid 1 9926 1 1 1 1 1
3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone 1 1 1 1 1 1 23430
3,4-Dihydroxy-3,4-dihydro-9-fluorenone 1 32548 1 1 1 1 1
3,4-Dihydroxyrottlerin 1 1 1 1 1 1 1
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.105 1 1 1 1 1 1 1
3,5-Dichloro-2-methylmuconolactone 1 1 1 1 1 1 1
3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone 1 1 1 1 1 1 1
3,5-Dinitroguaiacol 1 1 1 1 1 1 1
3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol 1 1 1 1 1 1 1
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl 1 1 1 1 1 1 1
3,6,8-Trimethylallantoin +2.513 1 1 1 1 1 1 1
3,6,8-Trimethylallantoin +3.46 1 1 1 1 1 1 20586
3,6-dioxo-decanoic acid +4.007 1 30826 1 1 1 1 1
3,6-dioxo-decanoic acid -6.607 1 1 1 1 1 1 1
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.724 1 1 1 1 1 1 1
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.979 1 1 1 1 1 1 1
3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid 1 1 1 1 1 1 1
3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid 1 11213 1 1 1 1 1
3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid +12.755 1 1 1 1 12132 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.118 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.735 1 1 20854 1 1 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.738 1 1 1 1 1 1 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.662 1 1 1 1 1 1 1
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +10.043 1 1 1 1 1 1 1
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -7.139 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +6.852 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.214 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.381 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.918 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.254 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -6.845 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.36 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.794 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.796 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.187 1 1 1 1 1 1 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.94 1 1 1 1 1 1 1
3?-Acetoxydeoxodihydrogedunin -6.337 1 1 1 1 1 1 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.644 1 1 1 1 1 1 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.721 1 1 1 1 1 1 1
3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 1 1 1 1 1 1 1
3?-Hydroxy-5?-chol-7-en-24-oic Acid +13.603 1 1 1 1 1 1 14476
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.772 1 1 1 1 1 1 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.728 1 1 1 1 1 1 1
3?-Hydroxydeoxydesacetoxy-7-Oxogedunin 1 1 8645 1 1 1 1
3-?-Hydroxydeoxygedinin 1 1 1 1 1 1 1
301.7569@0.893 1 1 1 1 1 1 1
303.1693@9.302 1 1 1 1 1 1 1
303.7527@0.892 1 1 1 1 1 1 1
304.2965@12.533 1 1 24570 1 1 1 1
304.9187@0.832 1 1 1 1 1 1 1
306.1417@1.282 1 1 1 1 1 1 1
311.7839@0.886 1 1 1 1 1 1 1
322.075@3.407 1 1 1 1 1 1 1
322.1391@1.149 1 1 1 15767 1 1 1
322.7859@0.899 1 1 1 1 1 1 1
325.1832@1.397 1 1 1 1 1 1 1
327.7659@0.897 1 1 1 1 1 1 1
327.9252@0.842 1 1 1 1 1 1 1
335.157@3.185 1 1 1 1 1 1 1
339.2067@6.69 1 9683 1 1 1 1 1
339.9801@0.834 1 1 1 1 1 1 1
349.3201@12.743 1 1 1 1 1 1 1
349.7292@0.889 1 1 1 1 1 1 1
351.0586@0.962 1 1 1 1 1 1 1
355.7638@0.895 1 1 1 1 1 1 8730
355.9223@0.835 1 1 1 1 12938 1 1
359.7165@0.895 1 1 1 1 1 1 1
360.0404@0.961 1 1 1 1 1 1 1
367.7487@6.134 1 1 1 1 1 1 1
369.7534@0.889 1 1 1 1 1 1 1
370.1799@3.409 1 1 1 1 1 1 1
371.736@5.569 1 1 1 1 1 1 1
372.198@1.396 1 1 1 1 1 1 1
373.1949@1.403 1 1 1 1 1 1 1
373.2318@1.294 1 1 1 1 1 1 1
374.7574@6.159 1 1 1 1 1 1 1
378.9515@7.162 1 1 1 1 1 1 1
379.9002@5.988 1 1 1 1 1 1 1
381.3079@10.786 1 1 1 1 1 5307 1
387.2484@2.242 1 1 1 1 1 1 1
388.9011@6.052 1 1 1 1 1 1 1
397.7505@0.889 1 1 1 1 1 1 1
397.9345@0.841 1 1 1 1 1 1 1
399.7435@0.896 1 17704 1 1 1 1 1
3-Acetamidopropanal +2.331 1 1 1 1 1 1 39292
3-Acetylnerbowdine 1 1 1 1 1 1 1
3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid 1 1 1 1 1 1 1
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -7.181 1 1 1 1 1 1 1
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -9.231 1 1 1 1 1 1 1
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide 1 1 1 1 1 1 1
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid 1 1 1 1 1 1 1
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid -8.125 1 1 1 1 1 1 1
3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid 1 1 1 1 12198 1 1
3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid 1 1 1 1 1 1 1
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide 1 1 1 1 24381 1 1
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +6.66 1 1 1 1 14312 1 1
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +7.139 1 1 1 1 36200 1 1
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +8.143 1 1 1 1 118286 1 1
3-Amino-L-Tyrosine +2.412 1 1 1 1 1 1 1
3-Amino-L-Tyrosine +2.477 1 1 1 1 1 1 1
3-Amino-L-Tyrosine +4.35 1 1 1 1 1 1 1
3-Aminoquinoline 12875 1 1 1 1 1 1
3b,16a-Dihydroxyandrostenone sulfate -5.864 1 1 1 1 1 1 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 1 1 1 1 1 1 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.001 1 1 1 1 1 1 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.228 1 1 1 1 1 1 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.657 1 1 1 1 1 1 1
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 1 1 1 1 1 1 1
3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone 1 1 1 1 1 1 1
3-Buten-1-amine 1 1 1 1 1 1 1
3-Buten-1-amine +1.334 1 1 1 1 1 1 1
3-Chlorophenol 1 1 1 1 1 1 1
3-cis-Hydroxyglipizide 1 1 1 1 1 1 1
3-cis-Hydroxyglipizide -3.581 1 1 1 1 1 1 1
3-Deazaneplanocin A +1.356 1 1 1 1 1 1 1
3-Dehydrocarnitine +4.459 1 1 10164 1 1 1 1
3-Deoxyestradiol 1 1 55410 1 1 1 1
3-Dimethylallyl-4-hydroxymandelic acid -6.972 1 1 1 1 1 1 1
3-Epihydroxymugineic acid 1 1 1 1 1 1 1
3-Epihydroxymugineic acid -3.674 1 1 1 1 1 1 1
3-Furoic acid 1 1 1 1 1 29409 1
3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone +6.076 1 1 1 1 1 1 1
3-Guanidinopropanoate 1 1 1 1 1 1 144922
3-Gymnomitren-15-al 1 1 1 20828 1 1 1
3-hexenedial 1 1 1 1 1 1 1
3-hexenedial +1.613 1 1 1 1 1 1 1
3-hexenedial +3.263 1 1 1 1 14756 1 1
3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one 1 1 1 1 1 1 1
3-Hydroxy-1-indanone +5.62 1 1 1 15216 1 1 1
3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.099 1 1 1 1 1 1 1
3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.482 1 1 1 1 1 1 1
3-Hydroxy-7-aminonitrazepam 1 1 1 1 1 1 1
3-Hydroxybenzyl alcohol 1 1 1 1 1 1 1
3-Hydroxybenzyl alcohol -5.822 1 1 1 1 1 1 1
3-Hydroxybiphenyl +4.923 1 1 1 1 1 1 1
3-Hydroxy-DL-kynurenine 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +1.624 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +6.212 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +6.415 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +7.204 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +7.348 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid +7.367 1 1 1 1 1 7165 1
3-hydroxy-dodecanedioic acid +7.812 1 1 1 1 1 1 1
3-hydroxy-dodecanedioic acid -6.49 1 1 1 1 1 1 1
3''-Hydroxy-geranylhydroquinone +1.286 1 1 1 1 1 1 1
3''-Hydroxy-geranylhydroquinone +3.132 1 1 1 1 1 1 1
3-Hydroxyhexobarbital 1 1 1 1 1 1 1
3-Hydroxyhexobarbital +1.403 1 1 1 1 1 1 1
3-Hydroxymethyltriazolopthalazinone 1 1 1 1 1 1 1
3-hydroxy-phenylglycol 1 1 1 1 1 1 1
3-Hydroxyquinaldic acid 1 1 1 1 1 1 1
3-Hydroxystachydrine +0.946 1 1 1 1 1 1 1
3-Hydroxystachydrine +3.933 1 1 1 1 24242 1 1
3-hydroxy-tetradecanedioic acid 1 1 1 1 1 1 1
3-Indolebutyric acid +3.703 1 1 1 1 1 1 1
3-Indolebutyric acid +5.205 1 1 1 1 1 1 1
3-Indolecarboxylic acid 41169 1 1 1 1 1 1
3-Indolecarboxylic acid +3.219 1 43223 1 1 1 1 1
3-Isopropyl-3-butenoic acid 1 1 1 1 1 1 1
3-Isopropyl-3-butenoic acid -5.531 1 1 1 1 1 1 1
3-Isopropyl-3-butenoic acid -5.555 1 1 1 1 1 1 1
3-Isopropyl-3-butenoic acid -5.851 1 1 1 1 1 1 1
3-Isopropylcatechol +1.394 1 1 1 1 1 1 1
3-Isopropylcatechol +4.959 37392 1 1 1 1 1 1
3-Isopropylcatechol -4.414 1 1 1 1 1 1 1
3-keto palmitic acid +7.638 1 1 1 1 1 1 1
3-Keto-beta-D-galactose 1 1 1 1 1 1 1
3-Methoxyestra-1,3,5(10),16-tetraene +9.08 1 1 1 1 1 1 10133
3-methyl-adipic acid -3.071 1 1 1 1 1 1 1
3-methyl-adipic acid -3.408 1 1 1 1 1 1 1
3-Methylcytosine 1 1 1 1 1 1 1
3-Methylorsellinic Acid +3.804 1 1 1 1 1 1 1
3-Methylsuberic acid 36614 1 1 1 1 1 1
3-methyl-tetradecanedioic acid -6.133 1 1 1 1 1 1 1
3-methyl-tetradecanedioic acid -6.503 1 1 1 1 1 1 1
3-Methyluridine 1 1 1 1 1 1 1
3-Methyluridine +3.235 1 25784 1 1 1 1 1
3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol 1 1 1 1 1 1 26178
3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol -6.943 1 1 1 1 1 1 1
3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol 1 1 1 1 1 1 28053
3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose 1 1 10268 1 1 1 1
3-Octanone -8.212 1 1 1 1 1 1 1
3-o-Ethyl-L-ascorbic acid 1 1 1 1 1 1 1
3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid +5.926 1 1 1 1 1 1 1
3-O-Methylisoproterenol 1 1 1 1 1 1 1
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]- 1 1 1 1 1 1 1
3-oxo-4-methyl-pentanoic acid -3.973 1 1 1 1 1 1 1
3-oxo-4-methyl-pentanoic acid -4.18 1 1 1 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 1 1 1 1 1 1 1
3-oxo-nonanoic acid +5.157 246858 1 1 1 1 1 1
3-oxo-nonanoic acid +5.225 119929 1 1 1 1 1 1
3-oxo-nonanoic acid -6.939 1 1 1 1 1 1 1
3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 1 1 1 1 1 1 1
3-Phenylpropionaldoxim +6.21 1 1 1 1 1 1 1
3-Phenylpropionaldoxim +7.16 1 1 1 5692 1 1 1
3-Prenyl-4-Hydroxyacetophenone 1 1 1 1 1 1 1
3R-hydroxy-tridecanoic acid 1 1 1 1 1 1 1
3'-Sialyllactosamine -6.914 1 1 1 1 1 1 1
4-(?-D-Glucosyloxy)benzoate -1.384 1 1 1 1 1 1 1
4-(1-Ethyl-2-phenylbutyl)phenol +5.881 1 1 1 1 1 1 1
4-(1-piperazinyl)-1H-Indole 1 1 1 1 1 1 1
4-(1-piperazinyl)-1H-Indole +1.393 1 40406 1 1 1 1 1
4-(1-piperazinyl)-1H-Indole +1.408 1 1 1 1 1 1 1
4-(2-Benzofuranyl)pyridine 1 1 1 1 1 1 1
4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid 1 1 1 1 1 1 1
4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate 1 1 1 1 1 1 1
4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate -0.933 1 1 1 1 1 1 1
4-(Hydroxylamino)-N,N-dimethylaniline 1 1 1 1 1 1 1
4-(Hydroxylamino)-N,N-dimethylaniline +4.663 1 1 25709 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 1 1 1 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +1.622 1 1 17832 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 1 1 29999 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide -5.408 1 1 1 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.003 1 1 114602 1 1 1 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +3.043 1 1 73729 1 1 1 1
4-(N-Maleimido)phenyltrimethylammonium +4.849 1 1 1 1 1 1 1
4,10-undecadiynal 1 1 1 1 1 1 1
4,10-undecadiynal +1.316 1 1 1 1 1 1 1
4,12-dihydroxy-hexadecanoic acid 1 1 1 1 1 1 1
4,12-dihydroxy-hexadecanoic acid -8.21 1 1 1 1 1 1 1
4,4'-Diapolycopene 1 1 1 1 1 1 1
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one 1 1 1 1 1 1 1
4,4-Difluoropregn-5-ene-3,20-dione +4.003 49421 1 1 1 1 1 1
4,4-Disubstituted cyclohexenone 1 1 1 1 1 1 1
4,4-Disubstituted cyclohexenone +5.009 48500 1 1 1 1 1 1
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole 1 1 1 1 1 1 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.624 25539 1 1 1 1 1 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.042 1 1 1 1 1 1 1
4,5-didemethylsimmondsin +0.936 1 1 1 1 1 1 1
4,5-didemethylsimmondsin +1.398 1 1 1 1 1 1 1
4,5-didemethylsimmondsin +4.012 1 1 1 1 1 1 1
4,5-hexadienal +1.4 1 1 1 1 1 1 1
4,5-hexadienal +4.335 1 1 1 1 1 1 1
4,6,11-hexadecatrienal 1 1 1 1 1 1 1
4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside -3.26 1 1 1 1 1 1 1
4,7,10,13,16-Docosapentaynoic acid 1 1 1 1 1 1 1
4,7,10,13,16-Docosapentaynoic acid +5.203 1 1 1 1 1 1 1
4,7-dioxo-octanoic acid +2.989 1 1 1 1 1 1 1
4,7-dioxo-octanoic acid +3.272 16544 1 1 1 1 1 1
4,7-dioxo-octanoic acid +3.985 1 1 1 1 1 1 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.399 1 1 1 1 997977 1 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.744 1 1 1 1 29812 1 1
4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B 1 1 1 1 1 1 1
4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol 1 1 1 1 1 1 1
403.7279@5.936 325331 1 1 1 1 1 1
406.7512@0.893 1 1 1 1 1 12491 1
407.7611@0.893 1 1 1 1 1 1 1
409.7269@0.885 1 1 1 1 1 1 1
411.7486@0.887 1 1 1 1 1 1 1
411.8664@0.915 1 1 1 1 13464 1 1
414.3433@14.08 1 1 6645 1 1 1 1
415.1902@9.152 1 1 1 1 1 1 7262
415.7397@0.894 1 1 1 1 1 1 1
417.7361@0.901 1 1 1 1 1 1 1
423.7518@0.887 1 1 1 1 1 1 1
426.4984@6.605 1 1 1 40026 1 1 1
427.765@0.891 1 1 1 1 34455 1 1
427.8593@0.903 1 1 1 1 1 1 1
434.8762@0.831 1 1 1 1 1 1 1
435.1849@1.632 1 1 1 1 1 1 1
437.5058@6.644 1 1 1 1 1 1 1
437.7204@0.895 1 16320 1 1 1 1 1
443.6827@0.897 1 1 1 1 1 1 1
448.5121@6.757 1 1 1 56451 1 1 1
449.691@0.891 1 1 7837 1 1 1 1
450.7022@0.894 10475 1 1 1 1 1 1
451.7137@0.885 1 1 1 1 1 1 1
457.7047@0.884 1 1 1 1 1 1 1
458.2776@5.771 7063 1 1 1 1 1 1
459.5183@6.792 1 1 1 54613 1 1 1
461.744@0.884 1 1 1 1 1 1 1
463.7401@0.883 1 1 1 1 1 1 1
466.0174@5.031 1 1 1 1 1 1 1
467.3098@8.414 1 1 1 1 1 1 1
467.7318@0.885 1 1 1 1 1 1 1
469.1798@1.389 1 1 1 1 1 1 7269
471.686@0.885 1 1 1 1 1 1 1
473.636@0.89 1 1 1 1 1 1 1
473.6795@0.888 1 1 1 1 1 1 1
474.6565@0.891 1 1 1 1 1 1 1
475.632@0.893 1 1 1 1 1 1 1
475.6509@0.891 1 1 1 1 1 1 1
477.7171@0.883 1 1 1 1 1 1 1
479.7157@0.884 1 1 1 1 1 1 1
481.6239@0.891 1 1 1 1 1 1 1
481.7325@0.899 1 1 1 1 1 1 1
482.3351@13.74 1 1 1 1 1 1 1
483.7066@0.886 1 1 1 1 1 1 1
487.6578@0.888 1 1 1 1 1 1 1
487.7435@0.883 1 1 1 1 1 1 1
488.2701@7.76 1 1 1 1 1 1 1
489.7122@0.893 1 1 1 1 1 1 1
494.7994@6.075 1 1 1 1 1 1 1
495.3564@10.61 1 1 1 1 7079 1 1
496.1668@7.856 1 1 1 1 1 1 1
4-Acetamido-2-amino-6-nitrotoluene 1 1 1 1 1 1 1
4-Amino-1-piperidinecarboxylic acid 1 1 125012 1 1 1 1
4-Amino-2-nitrotoluene +1.662 1 1 1 95219 1 1 1
4-Amino-2-nitrotoluene +2.89 1 1 1 1 71764 1 1
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline 1 10812 1 1 1 1 1
4-Aminobenzenesulfonate 1 1 71055 1 1 1 1
4-Aminobenzenesulfonate +1.001 1 1 1 1 1 1 1
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol 1 1 1 1 1 1 1
4-Aminomethylindole +3.019 1 1 1 1 1 1 1
4-Aminomethylindole +3.87 1 1 1 1 1 1 1
4-Aminostilbene 1 1 1 1 1 1 1
4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone 1 1 1 1 1 1 1
4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol 1 1 1 1 1 1 1
4-Chlorotestosterone 1 1 1 1 1 1 1
4-Coumaryl alcohol 10729 1 1 1 1 1 1
4-Dedimethylamino-4-oxo-anhydrotetracycline 1 1 1 1 1 1 1
4-Dedimethylamino-4-oxo-anhydrotetracycline -4.397 1 1 1 1 1 1 1
4-Dimethylamino-L-phenylalanine +1.715 1 1 1 1 1 1 1
4-Dimethylamino-L-phenylalanine +2.431 1 1 1 1 1 1 1
4-Dimethylamino-L-phenylalanine +3.434 1 1 1 1 1 1 1
4E,9Z-Tetradecadienal +3.109 1 1 23974 1 1 1 1
4E-Tridecenyl acetate -12.365 1 1 1 1 1 1 1
4-Formylsalicylic acid +1.135 11696 1 1 1 1 1 1
4-Guanidino-1-butanol +1.015 1 1 1 1 1 1 1
4-Heptyloxyphenol +13.286 1 1 9161 1 1 1 1
4-Heptyloxyphenol +5.183 1 1 1 1 1 1 1
4-Heptyloxyphenol +9.58 1 1 1 1 1 17036 1
4-heptynoic acid 1 1 1 1 1 1 1
4-hydroperoxy 2-Nonenal 1 1 1 1 1 1 1
4-hydroxy-2-oxo-Heptanedioic acid 1 1 1 1 1 1 1
4-hydroxy-2-oxo-Heptanedioic acid -1.386 1 1 1 1 1 1 1
4-Hydroxy-2-quinolone 1 1 1 1 1 1 1
4-Hydroxy-2-quinolone +3.684 1 1 1 1 1 1 1
4-Hydroxy-3-nitrosobenzamide 1 1 1 1 1 1 36140
4-Hydroxy-6-methylpretetramide 1 1 1 1 1 1 1
4-Hydroxyethinylestradiol +5.04 1 1 1 1 1 1 1
4-Hydroxy-N-desmethyltamoxifen 1 1 1 1 1 1 14215
4-Hydroxyoxprenolol glucuronide 1 1 1 11441 1 1 1
4'-Hydroxypenbutolol glucuronide 1 1 1 1 1 1 1
4'-Hydroxypenbutolol glucuronide -6.903 1 1 1 1 1 1 1
4'-Hydroxypenbutolol glucuronide -7.285 1 1 1 1 1 1 1
4'-Hydroxytrimethoprim +3.046 1 1 1 56447 1 1 1
4'-Hydroxytrimethoprim +3.136 1 1 1 32550 1 1 1
4'-Hydroxytrimethoprim +7.993 1 1 1 1 1 1 1
4-Isopropylbenzoic acid +1.4 1 1 1 1 1 1 1
4-Isopropylbenzoic acid +11.291 1 1 1 1 1 11295 1
4-Ketoretinoic acid glucuronide 1 1 1 1 1 1 1
4-Methoxytyramine +1.686 1 1 1 1 1 1 1
4-Methoxytyramine +2.844 1 1 1 17049 1 1 1
4-Methyl-3-oxoadipate 1 1 1 1 1 1 1
4-Methyl-3-oxoadipate-enol-lactone 1 1 1 1 1 1 1
4-Methyl-5-thiazoleethanol 1 1 1 1 1 85576 1
4-Methylburimamide 1 10394 1 1 1 1 1
4-Methylhistamine +3.425 1 1 1 1 1 1 1
4-Methylthiobutyl-desulfoglucosinolate 1 1 1 1 1 1 1
4-Methylumbelliferyl heptanoate 1 1 1 1 1 1 1
4-n-Hexylphenol 1 1 1 1 1 1 1
4-Nitrophenol-alpha-D-galactopyranoside 1 1 1 1 1 1 1
4-O-alpha-Cadinylangolensin +6.713 1 1 1 46231 1 1 1
4-O-alpha-Cadinylangolensin +6.792 1 1 1 60003 1 1 1
4-octenal 1 1 1 1 1 1 1
4-octenal +12.917 1 1 1 1 1 1 1
4-octenal +8.355 1 1 1 1 1 1 1
4-octenal +8.872 1 1 1 1 1 1 26657
4-octenal -6.196 1 1 1 1 1 1 1
4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside) 1 1 1 1 1 1 1
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.966 1 1 1 1 1 1 1
4-Oxo-1-(3-pyridyl)-1-butanone +5.051 1 1 1 1 1 1 29961
4-Oxo-1-(3-pyridyl)-1-butanone +5.807 1 1 1 1 1 1 1
4-Oxo-1-(3-pyridyl)-1-butanone -3.669 1 1 1 1 1 1 1
4-Oxo-1-(3-pyridyl)-1-butanone -5.493 1 1 1 1 1 1 1
4-Oxovalproic acid 1 1 1 1 1 1 1
4-Pentenoic acid, 3-oxo- +1.254 1 21055 1 1 1 1 1
4-Pentenoic acid, 3-oxo- +3.213 1 5850 1 1 1 1 1
4-Pentenoic acid, 3-oxo- -1.611 1 1 1 1 1 1 1
4-Phenethylphenol 1 1 1 1 1 1 1
4-Phenethylphenol +1.399 1 1 1 1 1 1 1
4-PIOL +1.1 1 1 1 1 1 1 1
4-PIOL +3.862 102249 1 1 1 1 1 1
4-Prenyldihydropinosylvin 1 1 1 1 1 1 1
4-Prenyldihydropinosylvin +3.099 1 1 1 1 1 1 1
4-Prenyldihydropinosylvin +6.177 1 1 1 1 1 1 12089
4S,5S-antillatoxin A 8611 1 1 1 1 1 1
4S,5S-antillatoxin A +6.075 1 1 1 1 1 1 1
4-Sulfobenzaldehyde 1 1 1 1 1 1 1
4-Sulfobenzoate -4.064 1 1 1 1 1 1 1
4-Sulfobenzoate -4.175 1 1 1 1 1 1 1
4-tert-Octylphenol 1 1 1 1 1 1 1
4-Vinylcyclohexene 1 1 1 1 1 1 1
4-Vinylcyclohexene +5.221 13765 1 1 1 1 1 1
4-Vinylcyclohexene +5.263 1 1 9868 1 1 1 1
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene 1 1 1 1 1 1 1
5(6)-EpETrE-EA 1 1 1 1 1 1 1
5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone 1 1 1 1 1 1 1
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone 1 41376 1 1 1 1 1
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone -5.752 1 1 1 1 1 1 1
5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone 1 1 1 1 1 1 1
5,6,7,8-tetrahydro-2-Naphthoic Acid 1 1 1 1 1 1 1
5,6-Dihydroxy-7,8,4'-trimethoxyflavone 1 1 1 1 1 1 1
5,6-Dihydroxy-7,8,4'-trimethoxyflavone -5.529 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
5,7-Dihydroxy-8,2'-dimethoxyflavanone 1 1 1 1 1 1 1
5,7-Dihydroxyflavone 7-benzoate 1 1 1 56147 1 1 1
5?-Cholestane-3?,6?,7?,25,26-pentol 1 1 1 1 1 1 1
508.6561@0.895 1 1 1 1 1 10841 1
510.3527@13.787 1 1 1 1 1 1 11938
511.3486@7.781 1 1 1 1 1 1 1
511.6702@0.885 1 1 1 1 1 1 1
514.6326@0.894 1 1 1 1 1 1 1
516.8121@6.145 1 1 1 1 1 1 1
517.8121@5.971 1 1 1 1 1 1 1
522.6547@6.278 1 1 1 1 1 1 1
525.6214@0.9 1 1 1 1 45637 1 1
527.5974@0.891 1 1 1 1 1 1 1
527.6197@0.9 1 1 1 1 1 1 1
527.6634@0.887 1 1 1 1 1 1 1
527.683@0.888 1 1 1 1 1 1 1
530.8107@5.81 1 1 1 1 1 1 1
531.6498@0.89 1 1 1 1 1 1 1
532.6185@0.891 1 1 1 1 1 1 1
533.5967@0.89 1 1 1 1 1 1 1
533.6087@0.891 1 1 1 1 1 1 1
535.5978@0.89 1 1 1 1 1 1 1
535.6548@6.575 1 1 1 24670 1 1 1
537.712@0.883 1 1 1 1 1 1 1
538.827@6.211 1 1 1 1 1 1 1
539.5797@0.892 1 1 1 1 1 1 1
539.8244@6.052 31487 1 1 1 1 1 1
540.8326@5.926 1 1 1 1 1 1 1
541.6671@0.886 1 1 1 1 1 1 1
543.7532@0.883 1 1 1 1 1 1 1
546.8365@6.571 1 1 1 1 1 1 1
547.6346@0.887 1 1 1 1 1 1 1
549.2141@9.056 1 1 1 1 1 1 1
549.7007@0.885 1 1 1 1 1 1 1
549.8579@0.832 1 1 1 1 1 1 1
552.1792@9.055 1 1 1 1 1 1 1
553.5995@0.899 1 1 13258 1 1 1 1
553.6214@0.897 1 1 1 1 1 1 1
553.6335@0.898 1 9691 1 1 1 1 1
553.6715@0.883 1 1 1 1 1 1 1
553.8226@6.338 27133 1 1 1 1 1 1
556.6@0.899 13793 1 1 1 1 1 1
557.7316@0.88 1 1 1 1 1 1 1
560.8392@6.271 1 1 1 1 1 1 1
562.846@5.994 1 1 1 1 1 1 1
563.5941@0.896 1 1 1 1 1 1 1
563.7116@0.879 1 1 1 1 1 1 1
564.1735@10.589 1 1 1 1 1 1 1
564.8486@11.628 1 1 1 1 1 1 1
566.6818@6.404 1 1 1 1 1 1 1
571.6455@0.894 1 1 1 1 1 1 1
572.6046@0.89 1 1 1 1 1 1 1
573.6956@0.891 1 1 1 1 1 10743 1
573.7168@0.885 1 1 1 1 1 1 1
573.7277@0.877 1 1 1 1 1 1 1
575.6938@0.892 1 1 1 1 1 1 1
577.6592@0.882 1 1 1 1 1 1 1
58.053@14.051 1 1 1 67051 1 1 1
581.1824@13.153 1 1 1 8754 1 1 1
581.6541@0.883 1 1 1 1 1 1 1
587.602@0.886 1 1 1 1 1 1 1
593.7013@0.888 1 1 1 18565 1 1 1
597.549@0.893 1 1 1 1 1 1 1
5-Acetoxypalisadin B 1 1 1 1 1 1 1
5-Acetylamino-6-formylamino-3-methyluracil -2.26 1 1 1 1 1 1 1
5a-Dihydrotestosterone sulfate -6.726 1 1 1 1 1 1 1
5-Aminoacenaphthene 1 1 1 1 1 1 1
5-aminosalicyluric acid 1 1 1 1 1 1 1
5-aminosalicyluric acid -2.197 1 1 1 1 1 1 1
5-azauridine 1 1 1 1 1 1 1
5beta-Chola-3,8(14),11-trien-24-oic Acid +6.724 1 1 1 1 1 1 1
5beta-Chola-3,8(14),11-trien-24-oic Acid +9.895 1 1 1 1 1 1 1
5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676 1 1 1 1 1 1 1
5-Chloro-3-methylcatechol 1 1 1 1 1 1 1
5-Cholestene-3?,7?,12?,25,26-pentol +10.784 1 1 1 1 1 1 1
5-Cholestene-3?,7?,12?,25,26-pentol +9.275 1 1 1 1 1 1 1
5-Cholestene-3?,7?,12?,25,26-pentol -9.25 1 1 1 1 1 1 1
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one 1 1 1 1 1 1 1
5'-Deoxy-5'-fluoroadenosine +1.619 1 1 1 14406 1 1 1
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid 1 1 1 1 1 1 1
5-exo-Hydroxy-1,2-campholide 1 1 1 1 1 1 15033
5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- 1 1 1 1 1 1 1
5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- +1.397 1 1 1 1 1 1 1
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +4.689 1 1 1 1 1 1 1
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 1 1 1 1 1 1 1
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -4.293 1 1 1 1 1 1 1
5-Hydroxy-2-acetamidofluorene 1 1 1 1 1 1 9648
5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone 1 1 1 1 1 1 1
5-Hydroxy-6-desmethylprimaquine 41915 1 1 1 1 1 1
5-Hydroxy-6-desmethylprimaquine +1.718 1 1 1 11294 1 1 1
5-Hydroxyconiferaldehyde 1 1 1 1 1 1 1
5-Hydroxydopamine +1.403 1 1 1 1 1 1 1
5-Hydroxydopamine +3.259 1 36006 1 1 1 1 1
5-Hydroxydopamine +3.516 1 1 1 1 1 1 1
5-Hydroxyectoine +1.735 1 9120 1 1 1 1 1
5-Hydroxyferulate 1 1 1 1 1 1 1
5-Hydroxyferulate -3.281 1 1 1 1 1 1 1
5-Hydroxykynurenine 1 1 9851 1 1 1 1
5-Hydroxymethyl-2-furaldehyde +2.041 1 1 1 1 1 1 1
5-Hydroxymethyl-2-furaldehyde +3.133 1 1 1 1 1 1 1
5-Hydroxymethyl-2-furaldehyde +3.362 1 1 1 1 1 1 1
5-Hydroxymethylcimetidine +1.621 1 1 1 1 1 1 6757
5-Hydroxymethylcimetidine +1.624 1 1 36083 1 1 1 1
5-Hydroxypropafenone 1 1 1 1 1 1 1
5-keto palmitic acid 1 1 1 1 1 1 1
5-Ketoeicosatetraenoic acid 1 1 1 1 1 1 1
5-Methoxytryptophan +3.55 1 1 1 1 1 1 1
5-Methoxytryptophan +3.924 1 1 1 1 1 1 38945
5-Methyl-2-furaldehyde +1.641 1 1 1 1 6024 1 1
5-Methyl-2-furaldehyde +3.135 1 1 1 1 1 1 1
5-Methyl-2-furaldehyde -1.388 1 1 1 1 1 1 1
5-Methyl-2-furaldehyde -3.93 1 1 1 1 1 1 1
5-methyl-7-methoxyisoflavone +3.734 1 1 1 1 1 1 88293
5-Methylcytidine +1.403 1 1 1 1 1 1 1
5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] 1 1 20747 1 1 1 1
5-Nitro-ortho-anisidine 1 1 1 1 1 1 1
5'-O-beta-D-Glucosylpyridoxine +1.337 1 1 1 1 1 1 18564
5'-O-beta-D-Glucosylpyridoxine +1.39 1 1 1 22109 1 1 1
5-O-Feruloylquinic acid 7308 1 1 1 1 1 1
5-O-Feruloylquinic acid +0.956 1 1 1 1 1 1 1
5-Phenyl-1,3-oxazinane-2,4-dione +3.189 1 1 1 1 1 1 1
5-Phenylvaleric acid 1 1 1 1 1 1 1
5''-Phosphoribostamycin 1 1 1 1 1 1 1
5''-Phosphoribostamycin -6.901 1 1 1 1 1 1 1
5''-Phosphoribostamycin -7.287 1 1 1 1 1 1 1
5-Phosphoribosyl-5-aminoimidazole 1 1 1 1 1 1 11256
5-Phosphoribosyl-5-aminoimidazole +3.404 1 1 1 85765 1 1 1
5-Phosphoribosyl-5-aminoimidazole +3.484 1 1 1 12656 1 1 1
5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone 1 1 1 1 1 1 1
5S-HETE di-endoperoxide -5.337 1 1 1 1 1 1 1
5Z,7E-Dodecadienal 1 1 1 1 1 1 1
6-(Pentylthio)purine 1 1 1 1 1 1 1
6-(Pentylthio)purine +1.629 1 1 1 1 1 1 1
6-(Pentylthio)purine +3.54 1 1 1 1 1 1 1
6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.186 1 1 1 1 1 1 1
6,7-Dimethyl-8-(1-D-ribityl)lumazine +6.328 1 1 1 1 1 1 1
6,7-Dimethyltetrahydropterin 1 1 1 1 1 1 893291
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone -7.646 1 1 1 1 1 1 1
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone -7.958 1 1 1 1 1 1 1
6,8-Dihydroxypurine +1.617 1 1 1 1 1 1 35527
6,9,12,15,18-Tetracosapentaynoic acid +6.109 1 1 1 1 1 1 1
6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6b,11b,16b,17a)-Androsta-1,4-diene-17-c 1 1 1 1 1 1 1
6?-Hydroxy-3-oxochol-4-en-24-oic Acid 1 15448 1 1 1 1 1
6'?-Hydroxylovastatin +7.79 1 1 1 1 1 1 1
6?-Methylprednisolone Acetate -6.614 1 1 1 1 1 1 1
6?-Methylprednisolone Acetate -7.345 1 1 1 1 1 1 1
6?-Naltrexol-3-glucuronide 1 1 1 1 1 1 1
600.7001@6.638 1 1 1 122654 1 1 1
601.3674@6.764 1 1 1 1 1 1 1
604.6913@6.291 24188 1 1 1 1 1 1
607.6585@0.881 1 1 1 1 1 1 1
610.7084@6.52 1 1 1 1 1 1 1
610.7929@6.931 1 1 1 1 1 1 11542
611.7273@8.476 1 1 1 1 1 1 1
613.7317@0.881 1 1 1 1 1 1 1
614.4511@14.472 1 5474 1 1 1 1 1
618.7813@6.93 1 1 1 1 1 1 25827
623.6352@0.886 1 1 1 1 1 1 1
625.7683@0.9 1 1 1 1 1 1 1
629.7709@6.942 1 1 1 1 1 1 83385
630.0521@6.794 1 1 1 99921 1 1 1
630.7789@6.943 1 1 1 1 11002 1 1
632.7941@6.964 1 1 1 1 1 1 1
633.6506@0.892 1 1 1 1 18335 1 1
636.0548@6.348 1 1 1 1 1 1 1
638.2951@8.634 1 1 1 1 1 1 16423
638.2952@8.456 1 1 1 1 1 1 11299
640.8843@6.62 1 1 1 9347 1 1 1
641.2744@6.949 1 1 1 1 6567 1 1
641.6951@0.879 1 1 1 1 1 1 1
645.6455@0.883 1 1 1 1 1 1 1
646.7492@6.924 1 1 1 1 1 1 10225
648.719@6.44 33164 1 1 1 1 1 1
649.2507@9.243 1 1 1 1 1 1 1
65.0115@0.836 1 1 1 1 1 1 1
650.5338@0.891 1 1 1 1 1 1 1
655.2012@13.656 1 1 1 1 1 1 1
655.6819@0.88 1 1 1 1 1 1 1
656.3784@6.153 16238 1 1 1 1 1 1
658.7344@6.779 1 1 1 67371 1 1 1
659.3038@6.924 1 1 1 1 1 1 6828
661.5403@0.892 1 1 1 1 1 1 1
664.791@0.933 1 1 1 1 1 1 1
665.617@0.884 1 1 1 1 1 1 1
665.7048@0.879 1 1 1 1 1 1 1
667.7254@0.886 1 1 1 24965 1 1 1
67.9876@13.441 1 1 23803 1 1 1 1
673.651@0.88 1 1 1 1 1 1 1
683.6803@0.88 1 1 1 1 1 1 1
689.7571@0.874 1 1 1 1 1 1 1
691.7465@0.873 1 1 1 1 1 1 1
697.5717@0.882 1 1 1 1 1 1 1
6-Acetamido-3-oxohexanoate +2.343 1 1 1 1 1 1 1
6-Acetamido-3-oxohexanoate +2.993 1 1 13143 1 1 1 1
6-Acetyl-D-glucose -1.129 1 1 1 1 1 1 1
6-Acetyl-D-glucose -1.377 1 1 1 1 1 1 1
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.317 1 1 1 1 1 1 1
6-Benzylaminopurine 1 1 1 1 1 1 1
6-Benzylaminopurine +1.948 1 1 1 1 1 1 1
6-Benzylaminopurine +3.007 1 1 1 1 1 1 1
6-Benzylaminopurine +3.015 1 1 1 1 1 1 1
6-Benzylaminopurine +3.773 1 1 1 1 1 1 1
6-Benzylaminopurine +5.314 1 10323 1 1 1 1 1
6-Bromo-2-naphthol 1 1 1 1 1 1 1
6-bromo-5,9-hexacosadienoic acid 1 1 14539 1 1 1 1
6'''-Deamino-6'''-hydroxyneomycin C 1 1 1 1 1 1 1
6-dehydrotestosterone 17-glucosiduronic acid 1 1 1 1 1 1 1
6-Desmethylprazosin 1 1 1 1 1 1 1
6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid 1 1 1 1 1 1 1
6E,8E,14E-Hexadecatriene-10,12-diynoic acid 1 1 27408 1 1 1 1
6E-Dodecen-1-ol 1 1 1 1 1 1 1
6-hydroxy caproic acid +3.701 10225 1 1 1 1 1 1
6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside 1 1 1 1 1 1 1
6-Hydroxyindolelactate 1 1 1 1 1 1 1
6-Hydroxyindolelactate -3.466 1 1 1 1 1 1 1
6-Hydroxymelatonin +3.473 1 1 1 1 1 1 1
6-Hydroxyondansetron 1 1 1 1 1 1 1
6-Methylthiopurine ribonucleotide 1 1 1 1 1 1 1
6-Nitrochrysene 1 1 1 1 1 1 29478
6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose 1 1 1 1 1 1 1
6-O-Methylguanine +1.077 1 11593 1 1 1 1 1
6Z,11Z-octadecadienoic acid 1 1 1 1 1 1 1
6Z-hexadecenoic acid +9.741 1 1 1 1 1 1 1
6Z-Nonen-1-ol 1 1 1 1 1 1 1
7-(3-Methylbut-2-enyl)-L-tryptophan +3.155 1 1 1 1 1 1 1
7-(3-Methylbut-2-enyl)-L-tryptophan +4.178 8925 1 1 1 1 1 1
7,12-Dimethylbenz[a]anthracene 1 1 1 1 1 1 23352
7,12-Dimethylbenz[a]anthracene 5,6-oxide 1 1 18158 1 1 1 1
7,8,7',8'-Tetradehydroastaxanthin 1 1 1 1 1 1 1
7,8-Dihydro-14-hydroxynormorphine +6.026 1 1 1 1 1 1 19194
7,8-Dihydropyrene-7-carboxylate 1 1 1 1 1 1 1
7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid -9.144 1 1 1 1 1 1 1
7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid 1 1 1 1 1 1 1
701.2066@14.178 1 1 1 1 1 7363 1
702.4769@0.893 1 1 1 1 1 1 1
707.6014@0.883 1 1 1 1 1 1 1
711.572@0.884 1 1 1 1 1 1 1
713.4786@0.891 1 1 1 1 1 1 1
715.4829@0.891 1 1 1 1 1 1 1
716.3041@7.732 1 1 1 1 1 1 1
718.4792@0.89 1 1 1 1 1 1 1
719.5054@0.892 1 1 1 1 1 1 1
725.5625@0.886 1 1 1 1 1 1 1
725.6616@0.88 1 1 1 1 1 1 1
727.4938@0.891 1 1 1 1 1 1 1
727.6582@0.878 1 1 1 1 1 1 1
731.4826@0.889 1 1 1 1 1 1 1
735.6904@0.878 1 1 1 1 1 1 1
743.2346@14.258 1 1 1 1 1 1 1
745.7187@0.873 1 1 1 1 1 1 1
746.3268@8.337 1 1 1 1 1 1 1
747.7159@0.875 1 1 1 1 1 1 1
759.5244@0.882 1 1 1 1 1 1 1
759.7464@0.886 1 1 1 1 1 1 1
761.4719@0.891 1 1 1 1 1 1 1
767.6629@0.894 1 1 1 1 1 1 15759
768.4486@0.891 1 1 1 1 1 1 1
778.2062@13.781 1 1 1 1 1 1 1
779.1843@13.22 1 1 1 5569 1 1 1
78.0817@0.922 1 1 1 1 10727 1 1
783.5236@0.889 1 1 1 1 1 1 1
788.4772@0.891 1 1 1 1 1 1 1
79.9665@0.903 1 1 1 1 1 1 1
797.4272@0.895 1 1 1 1 1 1 1
7alpha-Hydroxytestololactone 1 1 1 1 12630 1 1
7-Aminonitrazepam +0.965 1 8640 1 1 1 1 1
7-Chloroethyltheophylline 1 1 1 1 1 1 1
7-Deoxyloganate +1.209 1 1 1 1 1 1 1
7-Epiloganin tetraacetate 1 1 1 1 1 1 1
7H-Dibenzo[c,g]carbazole +3.166 1 1 1 1 1 1 75044
7H-Dibenzo[c,g]carbazole +4.721 1 1 1 1 1 1 28327
7-Hydroxyrisperidone 1 1 1 1 1 1 1
7-keto-n-caprylic acid 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-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +1.629 1 5512 1 1 1 1 1
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +6.374 1 1 25452 1 1 1 1
7-Methylthioheptyl glucosinolate 1 1 1 38257 1 1 1
7-Methylxanthosine 1 1 1 1 1 1 1
7-nonynoic acid +5.223 61159 1 1 1 1 1 1
7-Octenoic acid, 5-oxo- +1.317 1 1 1 17754 1 1 1
7-Octenoic acid, 5-oxo- +5.233 1 1 1 1 10143 1 1
7-Oxoheptanoic acid +1.394 1 1 16961 1 1 1 1
7-Oxoheptanoic acid +3.524 1 1 1 1 1 1 1
7-Oxoheptanoic acid +3.847 1 1 1 1 1 1 1
7-Tridecenoic acid; C13:1n-6 1 1 1 1 1 1 1
7-Tridecenoic acid; C13:1n-6 +10.239 1 1 1 1 1 1 1
8,11,14-nonadecatriynoic acid 1 1 1 1 1 1 1
8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid 21298 1 1 1 1 1 1
8,2'-Dimethoxyflavone 1 26665 1 1 1 1 1
8,9-dihydroxy-5,11,14-eicosatrienoic acid 1 1 1 1 1 1 9980
8,9-dihydroxy-5,11,14-eicosatrienoic acid +7.093 1 1 1 1 1 1 1
80.9648@0.915 1 1 1 1 1 1 1
80.9651@5.111 1 1 1 1 1 1 1
802.5368@7.801 1 1 1 1 1 1 1
806.4275@0.901 1 1 1 1 1 1 1
813.4007@0.894 1 1 1 1 1 1 1
815.4@0.892 1 1 1 1 1 1 1
815.4846@0.886 1 1 1 1 1 1 1
819.4363@0.889 1 1 1 1 1 1 1
82.0443@6.816 1 1 1 1 1 1 1
821.5189@0.882 1 1 1 1 1 1 1
823.5166@0.881 1 1 1 1 1 1 1
825.3846@0.892 1 1 1 1 1 1 1
828.4092@0.89 1 1 1 1 1 1 1
83.0063@1.008 1 1 1 1 1 1 1
831.397@0.891 1 1 1 1 1 1 1
831.5499@0.88 1 1 1 1 1 1 1
834.5253@7.799 1 1 1 1 1 1 1
835.4131@0.892 1 1 1 1 1 1 1
839.4926@0.881 1 1 1 1 1 1 1
849.3939@0.891 1 1 1 1 1 1 1
849.5204@0.881 1 1 1 1 1 1 1
85.9853@0.839 1 1 1 1 11993 1 1
851.2253@14.407 1 1 7330 1 1 1 1
852.2242@14.536 1 1 1 6603 1 1 1
878.4575@7.898 1 1 1 1 1 1 1
881.6773@0.874 1 1 1 1 1 1 1
882.3693@0.89 1 1 1 1 1 1 1
883.6752@0.872 1 1 1 1 1 1 1
886.3658@0.89 1 1 1 1 1 1 1
8-Azaadenosine 90705 1 1 1 1 1 1
8-Bromoadenosine 1 1 1 1 1 1 1
8-C-p-Hydroxybenzylkaempferol 1 1 1 1 1 1 1
8-Epideoxyloganin 1 1 1 18760 1 1 1
8-Epiiridodial glucoside tetraacetate 1 1 1 1 1 1 1
8-Epiiridotrial glucoside 11688 1 1 1 1 1 1
8-Epiiridotrial glucoside +1.632 1 1 1 1 25684 1 1
8-Hydroxyadenine +1.384 1 1 1 27400 1 1 1
8-Hydroxyadenine +2.998 1 1 1 1 1 1 1
8-Hydroxyclomipramine 1 1 1 1 1 1 1
8'-Hydroxydihydroergotamine 1 1 1 1 1 1 270666
8-methylcaffeine +1.137 1 1 18697 1 1 1 1
8-methylcaffeine +1.147 1 1 1 1 1 1 1
8-methylcaffeine +2.298 1 1 1 1 12398 1 1
8-methylcaffeine +3.18 9347 1 1 1 1 1 1
8-Oxocoformycin 1 1 10639 1 1 1 1
8-Oxocoformycin +1.174 1 1 1 13942 1 1 1
8-Oxocoformycin -1.221 1 1 1 1 1 1 1
8-Oxodeoxycoformycin 1 1 1 1 1 1 1
8S,15S-DiHETE 26762 1 1 1 1 1 1
8S,15S-DiHETE +3.496 1 1 1 1 1 1 1
8-tridecynoic acid 1 1 1 1 1 1 1
8Z-heptadecenoic acid +12.31 1 1 1 1 1 1 1
8Z-undecenoic acid 1 1 1 1 1 1 9502
9,10-Dihydroxy-12,13-epoxyoctadecanoate 1 1 1 1 1 1 1
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +10.416 1 1 1 1 1 1 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.86 1 1 1 1 1 1 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid +5.844 1 12039 1 1 1 1 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid -10.574 1 1 1 1 1 1 1
9,10-epoxy-13-oxo-11-octadecenoic acid 34242 1 1 1 1 1 1
9,10-Epoxy-18-hydroxystearate -10.275 1 1 1 1 1 1 1
9,12-dioxo-dodecanoic acid +4.95 1 1 52175 1 1 1 1
9,12-dioxo-dodecanoic acid -4.94 1 1 1 1 1 1 1
9,12-dioxo-dodecanoic acid -7.775 1 1 1 1 1 1 1
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid -7.835 1 1 1 1 1 1 1
900.3576@0.893 1 1 1 1 1 1 1
922.0045@0.847 14586 1 1 1 1 1 1
95.9326@0.893 1 1 1 1 1 1 1
951.3164@0.89 1 1 1 1 1 1 1
956.9799@7.182 1 1 1 1 1 1 1
959.3016@0.889 1 1 1 1 1 1 1
963.8715@0.89 1 1 1 1 1 1 1
967.008@0.647 1 1 1 1 1 1 1
967.8408@0.89 1 1 1 1 1 1 1
969.3143@0.891 1 1 1 1 1 1 1
969.8562@0.892 1 1 1 1 1 1 1
97.0427@4.581 1 1 39552 1 1 1 1
971.3123@0.89 1 1 1 1 1 1 1
977.8219@0.892 1 1 1 1 1 1 1
978.3027@0.889 1 1 1 1 1 1 1
981.8179@0.889 1 1 1 1 1 1 1
992.7918@0.891 1 1 1 1 1 1 1
993.2858@0.89 1 1 1 1 1 1 1
994.2772@0.891 1 1 1 1 1 1 1
999.2705@0.892 1 1 1 1 1 1 1
9a-Fluorotetrahydrocortisol 1 1 1 1 1 1 1
9a-Fluorotetrahydrocortisol +3.442 1 1 5864 1 1 1 1
9-Aminoacridine 1 1 1 1 1 1 1
9-Fluoroprednisolone 1 1 1 46263 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.415 1 1 1 1 20194 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.609 1 24059 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.737 1 1 1 23979 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +6.811 13393 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.042 1 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.253 1 1 1 1 1 1 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.47 1 1 1 1 1 1 1
9-hydroxy-16-oxo-hexadecanoic acid +10.604 20493 1 1 1 1 1 1
9-hydroxy-16-oxo-hexadecanoic acid +10.609 1 1 1 1 1 1 1
9-hydroxy-16-oxo-hexadecanoic acid +8.521 24914 1 1 1 1 1 1
9-Hydroxybenzo[a]pyrene-4,5-oxide 1 1 1 1 1 1 1
9-hydroxy-decanoic acid 1 1 1 1 1 1 1
9-Hydroxyrisperidone -7.472 1 1 1 1 1 1 1
9-Hydroxyrisperidone -7.711 1 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid 1 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid +10.415 1 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid +7.654 22100 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid +7.822 56783 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid +8.394 1 1 1 1 1 1 1
9R,10S,18-trihydroxy-stearic acid -7.81 1 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid 1 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.412 1 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.603 1 1 1 22721 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +7.539 252382 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.117 1 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.294 19693 1 1 1 1 1 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.679 1 1 1 1 1 1 1
9S,12S,13S-trihydroxy-10E-octadecenoic acid -7.527 1 1 1 1 1 1 1
9-tridecynoic acid 1 1 1 1 1 1 1
9-tridecynoic acid +10.117 1 14804 1 1 1 1 1
9-tridecynoic acid +8.777 1 1 1 59940 1 1 1
9-tridecynoic acid +8.795 44467 1 1 1 1 1 1
A 80987 +12.977 1 1 1 1 1 1 1
Abacavir 1 1 1 1 1 1 1
Abacavir +1.107 1 1 1 1 1 1 1
Absinthin 1 1 1 1 1 1 1
ABT-869 1 1 1 1 1 1 9336
Abu-His-OH 1 1 1 1 1 1 1
Abu-His-OH -1.388 1 1 1 1 1 1 1
Abyssinoflavanone IV 1 1 1 1 1 1 1
Abyssinoflavanone IV -6.698 1 1 1 1 1 1 1
Acalyphin -1.61 1 1 1 1 1 1 1
Acarbose (M8) +3.093 1 1 1 1 1 1 1
Acarbose (M8) +4.509 1 1 9591 1 1 1 1
Acebutolol 1 1 1 1 1 1 1
Acesulfame-K 1 1 1 1 1 1 1
Acetone cyanohydrin 1 1 1 1 1 1 1
Acetosyringone 1 1 1 1 1 1 1
Acetylagmatine 1 1 20402 1 1 1 1
Acetylagmatine +1.765 1 1 1 16607 1 1 1
Acetylcholine +1.187 1 1 1 1 1 1 1
Acetyl-DL-Valine 1 1 1 1 1 1 1
Acetylenic acids +1.678 1 1 1 1 1 1 1
Acetylenic acids +3.583 1 1 1 1 1 1 1
Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- +3.778 1 1 1 1 1 1 1
Acetylhydrazinopthalazinone 1 1 1 1 1 1 1
Acetylisoniazid 1 1 1 1 1 1 9059
Acetylisoniazid +1.396 1 1 11083 1 1 1 1
Acetylpseudotropine 1 1 1 1 1 1 1
Acetylpyruvate 1 1 1 1 1 1 1
Acetylshikonin +5.944 1 1 1 1 1 1 1
Acetylshikonin -5.121 1 1 1 1 1 1 1
Acetyltryptophanamide 1 1 14327 1 1 1 1
Acitretin 1 1 1 1 1 1 1
Acitretin +4.535 1 1 1 1 1 1 1
Acitretin Ro 23-4750 1 1 1 1 1 1 1
Aclarubicin 1 1 1 1 1 1 1
Acrophylline 1 14251 1 1 1 1 1
Actinidine +1.397 1 1 36347 1 1 1 1
Ac-Tyr-OEt +3.264 1 1 1 1 1 1 1
Ac-Tyr-OEt +3.766 21548 1 1 1 1 1 1
Ac-Tyr-OEt +4.19 1 1 1 1 1 1 1
Ac-Tyr-OEt +4.508 246912 1 1 1 1 1 1
Aerobactin 1 1 1 1 1 1 1
Aerobactin -6.809 1 1 1 1 1 1 1
Aflatoxin B1exo-8,9-epoxide-GSH +13.646 1 1 1 1 5552 1 1
AG-1296 1 1 1 1 1 1 13029
AG-1296 +3.194 1 1 1 1 1 1 1
AG-1296 +6.511 1 1 1 1 1 1 30386
AG-370 +3.371 1 1 1 1 1 1 1
AGC 1 1 28689 1 1 1 1
Ajmaline 1 1 1 1 1 1 1
ajugalactone 1 1 1 1 1 1 1
Akeboside Ste -9.059 1 1 1 1 1 1 1
Aknadicine 1 1 5088 1 1 1 1
AK-toxin I 1 1 1 1 1 1 1
Ala Ala His 1 1 1 1 1 1 1
Ala Ala Pro +3.224 1 1 1 1 1 1 1
Ala Ala Ser 1 1 1 1 1 1 1
Ala Asn Asn 1 1 1 1 9191 1 1
Ala Asn Val +3.232 1 1 10103 1 1 1 1
Ala Gly Leu 1 1 1 1 1 1 1
Ala Gly Leu +3.421 1 1 1 1 1 1 1
Ala His His +1.669 1 1 1 1 1 1 1
Ala Ile Ile +3.861 1 1 37266 1 1 1 1
Ala Lys Lys 1 1 1 1 1 1 1
Ala Phe Ala +4.436 1 1 1 1 1 1 1
Ala Phe Ala +5.032 1 1 1 1 1 1 1
Ala Pro Asn +1.113 1 1 36811 1 1 1 1
Ala Pro Asn +3.096 1 20206 1 1 1 1 1
Ala Ser Gln 1 1 1 1 1 1 1
Ala Ser Ile 1 1 1 1 1 1 1
Ala Ser Ile +3.763 1 1 1 1 1 1 1
Ala Ser Ile +3.85 1 1 1 1 1 1 1
Ala Ser Ile -3.091 1 1 1 1 1 1 1
Ala Ser Pro 1 1 1 1 1 1 1
Ala Thr His 1 1 1 1 1 1 1
Ala Thr Leu 1 1 1 1 1 1 1
Ala Thr Leu +3.796 1 1 1 1 1 1 1
Ala Trp 1 1 1 1 1 1 1
Ala Trp Arg 1 1 1 1 1 1 50979
Ala Tyr Phe 34437 1 1 1 1 1 1
Ala Val Lys 1 1 1 1 1 1 1
Ala Val Lys +1.625 1 1 19877 1 1 1 1
Ala Val Phe 1 1 1 1 1 1 1
Ala Val Phe +4.109 1 1 31525 1 1 1 1
Ala-Ala-OH 1 1 1 1 1 1 5021
Alamarine 1 1 1 1 1 1 25825
Alangicine 1 1 1 1 1 1 1
Alanylclavam 1 1 1 1 1 1 16233
alatolide 1 1 1 1 1 1 1
albendazole (IV) 1H-Benzimidazol-2-amine 1 1 1 1 1 1 1
albendazole sulfone 1 1 1 1 1 1 34647
Alfentanil -6.707 1 1 1 1 1 1 1
Alfentanil -6.903 1 1 1 1 1 1 1
Alfentanil -7.292 1 1 1 1 1 1 1
Alfentanil -7.766 1 1 1 1 1 1 1
Alfentanil -8.154 1 1 1 1 1 1 1
Alliogenin 1 1 1 1 1 1 1
Allogibberic acid +3.6 21289 1 1 1 1 1 1
Allopumiliotoxin 267A +0.931 1 19470 1 1 1 1 1
Allopumiliotoxin 267A +10.211 1 5856 1 1 1 1 1
Allopumiliotoxin 267A +5.698 1 1 1 1 1 1 1
Allopumiliotoxin 267A +8.249 1 1 1 1 1 1 1
Allosamidine 1 1 1 1 1 1 5513
Allosamidine +3.333 1 1 19888 1 1 1 1
all-trans-Dehydroretinal 1 1 1 1 1 1 1
all-trans-hexaprenyl diphosphate +6.033 9775 1 1 1 1 1 1
all-trans-nonaprenyl diphosphate 1 1 1 1 1 1 1
all-trans-pentaprenyl diphosphate 1 1 1 1 1 11055 1
Allyl chloride 1 1 1 1 1 1 45149
Almotriptan 1 1 1 1 1 1 30308
alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile 1 16464 1 1 1 1 1
alpha,alpha-dimethylallylcyclolobin 1 1 1 1 1 1 9006
alpha-Allokainic acid +3.155 1 1 1 1 1 1 1
alpha-Amylcinnamaldehyde +3.746 1 1 1 1 1 1 1
alpha-Chaconine 1 1 1 1 1 1 7004
Alpha-D-Fucose +2.345 1 1 1 1 1 1 1
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine 1 1 1 1 1 1 1
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine +1.049 1 1 1 13715 1 1 1
Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp 1 1 1 1 1 1 1
alpha-Methylstyrene +3.893 1 1 1 1 1 1 1
alpha-Methylstyrene +5.387 1 25678 1 1 1 1 1
alpha-Naphthylacetamide 1 1 1 1 1 1 7197
alpha-Sanshool 1 1 1 1 1 1 1
alpha-Sanshool +3.367 1 1 1 1 1 1 1
AMC Arachidonoyl Amide 1 1 1 1 1 1 1
Ametryn 1 1 1 1 1 1 1
Ametryn +1.405 1 1 1 1 1 1 1
Amino acid(Arg-) +1.62 1 1 1 1 1 1 12469
aminocaproic acid 1 1 1 149836 1 1 1
AminoDAHP 1 1 1 1 1 1 1
aminohippuric acid 1 1 1 1 1 1 1
Amiprilose 1 1 1 1 1 1 1
Amiprilose +10.625 1 1 1 1 1 5954 1
Amiprilose +7.264 9623 1 1 1 1 1 1
Amiprilose -5.169 1 1 1 1 1 1 1
amitraz 1 1 1 1 29694 1 1
Amorphigenol O-vicianoside 1 1 1 1 1 1 1
AMPA 1 1 1 1 1 1 1
AM-toxin I -6.094 1 1 1 1 1 1 1
Anandamide (20:l, n-9) 1 1 1 1 1 1 1
Anastrozole +1.624 1 1 1 1 1 1 1
Anastrozole +6.228 34577 1 1 1 1 1 1
Anatoxin a(s) +3.124 1 1 1 1 1 1 1
Androsta-1,4-dien-3,17-dione +4.453 1 1 1 1 1 1 1
Androsta-1,4-dien-3,17-dione +4.707 1 1 13722 1 1 1 1
Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol 1 1 1 1 1 1 18421
Androstrane skeleton 1 1 1 1 1 1 1
Angolensic Acid, Methyl Ester +7.803 1 1 1 1 1 1 1
Angophorol 1 1 1 1 1 1 1
Angophorol -6.577 1 1 1 1 1 1 1
Anhalonidine +1.404 1 1 1 1 1 1 1
Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside 8865 1 1 1 1 1 1
Anhydrotetracycline 1 1 1 1 28617 1 1
Anibine 1 1 1 1 1 1 1
Aniflorine 1 1 1 1 1 1 1
Anisole +1.394 1 1 1 1 15344 1 1
Anisole -4.947 1 1 1 1 1 1 1
A-Norpregn-3(5)-ene-2,20-dione +7.658 1 1 1 1 1 1 1
Anthrafravic acid 1 1 1 1 1 1 1
Anthranilic acid 1 1 1 1 1 1 1
Anthyllin 1 1 14714 1 1 1 1
Antimony tartrate +5.895 23842 1 1 1 1 1 1
Antirrhinoside 1 1 1 1 1 1 1
Antirrhinoside -1.383 1 1 1 1 1 1 1
Antirrhinoside -1.609 1 1 1 1 1 1 1
Aprobarbital 1 1 1 1 1 1 1
Aprobarbital +1.212 1 1 1 1 1 1 1
Aquayamycin 1 1 1 1 1 1 1
Arabinosylhypoxanthine +2.907 1 1 1 1 45086 1 1
Aralionine A 1 1 1 1 1 1 1
Arbutin -3.768 1 1 1 1 1 1 1
Arecaidine 1 1 20601 1 1 1 1
Arg Ala Pro 1 1 6619 1 1 1 1
Arg Arg 1 1 1 1 1 1 1
Arg Arg Thr -9.23 1 1 1 1 1 1 1
Arg Asn Met 1 1 1 1 1 1 1
Arg Cys 1 10239 1 1 1 1 1
Arg Cys Tyr -3.519 1 1 1 1 1 1 1
Arg Glu 1 1 1 1 1 1 1
Arg Gly +1.385 1 1 1 1 25096 1 1
Arg Gly Asn 1 1 1 1 1 1 7481
Arg His Gln 1 1 1 1 1 1 61942
Arg His Gly 1 1 1 1 1 1 1
Arg Ile Thr 1 1 1 1 1 1 1
Arg Leu 1 1 1 1 1 1 1
Arg Leu Ile 1 1 1 1 1 1 1
Arg Leu Lys 13036 1 1 1 1 1 1
Arg Leu Phe 1 1 1 1 1 1 1
Arg Lys Gln 1 1 1 1 1 1 1
Arg Met 1 1 1 1 1 1 1
Arg Phe 1 1 12576 1 1 1 1
Arg Phe His -6.613 1 1 1 1 1 1 1
Arg Tyr Glu 1 1 1 1 1 1 1
Arg Val Ile 1 1 1 1 1 1 1
Arg Val Ile +3.382 1 1 1 1 1 1 1
Arg Val Phe 1 1 1 1 1 1 1
Arg Val Phe -8.123 1 1 1 1 1 1 1
Arg Val Pro 1 1 1 1 1 1 1
Argininic acid -0.949 1 1 1 1 1 1 1
Argyrolobine 1 1 1 1 1 1 1
Argyrolobine +1.349 1 10607 1 1 1 1 1
Argyrolobine +3.312 16355 1 1 1 1 1 1
Argyrolobine +3.375 1 1 21650 1 1 1 1
Argyrolobine +3.993 1 1 1 1 1 1 1
Argyrolobine +5.551 1 1 72058 1 1 1 1
Argyrolobine +6.136 1 1 1 1 1 1 1
Artecanin 1 1 1 1 1 1 1
Artoindonesianin B 1 1 1 1 1 1 13546
Artoindonesianin B +3.346 1 1 1 1 1 1 1
Asn Ala Cys +1.386 1 1 1 37398 1 1 1
Asn Arg Lys 1 1 1 1 1 1 1
Asn Asn Asn 1 1 1 1 1 1 1
Asn Asn His 1 1 1 1 1 1 1
Asn Asn Val 1 1 1 1 1 1 1
Asn Asp Gln 1 1 1 1 1 1 1
Asn Gln Glu 1 1 1 1 1 1 1
Asn Glu Val +3.311 1 1 1 1 1 1 1
Asn Gly Lys 1 1 1 1 1 1 11652
Asn His 1 1 1 1 1 1 1
Asn His +0.937 1 1 1 1 1 1 1
Asn His +0.941 1 1 1 1 1 1 1
Asn Leu Pro 1 1 1 1 1 1 1
Asn Lys Val 1 1 1 1 1 1 1
Asn-Asn-OH 1 1 1 1 1 1 1
Asp Ala 1 1 1 1 1 1 1
Asp Asn Asn 36743 1 1 1 1 1 1
Asp Asp Pro 1 1 1 1 1 1 15520
Asp Asp Ser 1 1 1 1 1 1 1
Asp Asp Ser -3.774 1 1 1 1 1 1 1
Asp Ile Val 1 1 1 1 1 1 1
Asp Lys Leu 1 1 1 1 1 1 1
Asp Lys Pro 1 1 1 1 1 1 1
Asp Phe Val 1 1 1 1 1 1 1
Asp Pro Phe 1 1 1 1 1 1 1
Asp Ser Asn 1 1 1 1 1 1 1
Aspergillic acid 1 1 1 1 1 1 1
Asperuloside 1 1 1 1 1 1 1
Asperuloside -3.071 1 1 1 1 1 1 1
Aspidoalbine 1 1 1 1 1 1 1
Aspidoalbine +5.89 1 1 80656 1 1 1 1
Asp-Phe methyl ester 1 1 1 1 1 1 1
Aspulvinone H -7.604 1 1 1 1 1 1 1
Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside 1 1 1 1 1 1 1
Atenolol 17138 1 1 1 1 1 1
Atenolol +1.623 26065 1 1 1 1 1 1
Athamantin 1 1 1 1 1 1 1
Athamantin -5.903 1 1 1 1 1 1 1
Athamantin -6.482 1 1 1 1 1 1 1
Athamantin -6.482 :1 1 1 1 1 1 1 1
Athamantin -6.693 1 1 1 1 1 1 1
Athamantin -7.003 1 1 1 1 1 1 1
Atraton +1.112 1 1 1 1 1 1 1
Atraton +3.449 1 1 21992 1 1 1 1
Atraton +3.636 1 1 1 1 1 1 1
Atropaldehyde +3.173 1 9964 1 1 1 1 1
Atropine 1 1 33653 1 1 1 1
Avenanthramide A 1 1 1 1 1 1 1
Avermectin A1a aglycone 1 1 1 100014 1 1 1
Avermectin A1a aglycone +6.76 1 1 1 144975 1 1 1
Avermectin B1b aglycone 1 1 1 1 1 1 1
Avermectin B1b aglycone -7.684 1 1 1 1 1 1 1
Avermectin B2a aglycone 1 1 1 1 1 1 1
Axisothiocyanate 3 1 1 1 1 1 1 75246
azaperone 1 1 1 1 1 1 1
Azaserine 1 70246 1 1 1 1 1
Aziridyl benzoquinone 1 1 1 1 1 1 1
Azithromycin 1 1 1 1 1 1 1
B-(4-Fluorobenzoyl)propionic acid 27638 1 1 1 1 1 1
bacteriohopanetetrol cyclitol 1 1 1 1 1 1 1
Baptifoline +3.295 1 1 1 1 1 1 1
Barbatoflavan 1 1 1 1 1 1 1
BAY-60-7550 1 1 1 1 1 1 1
BAY-60-7550 +6.789 1 1 1 1 1 1 1
b-D-Glucopyranosiduronic acid 1 1 1 1 1 1 1
b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl 1 1 1 1 1 1 1
b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl +4.166 1 1 1 1 1 1 1
b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl 1 1 1 1 1 1 1
b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +5.725 1 1 1 1 19920 1 1
Bellendine 1 1 14585 1 1 1 1
Benexate 1 1 1 1 1 1 1
Benfotiamine 1 1 1 21507 1 1 1
Benorilate 1 1 1 1 1 1 1
Benthiavalicarb isopropyl 1 1 1 1 1 1 1
Benthiavalicarb isopropyl -6.453 1 1 1 1 1 1 1
Benzal chloride -0.937 1 1 1 1 1 1 1
Benzaldehyde +2.875 1 1 1 1 1 1 1
Benzo[a]pyrene-trans-11,12-dihydrodiol 1 1 1 1 1 1 151961
Benzo[ghi]perylene 1 1 1 1 1 1 1
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +1.075 1 1 1 1 1 1 1
Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate 1 1 1 1 1 1 1
Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate +5.625 1 1 1 1 1 1 1
Benzyl benzoate +3.942 1 21016 1 1 1 1 1
Benzyl chloride 1 1 1 1 1 1 46264
Benzyloxyphenylisoserine Methylester 1 1 1 1 34495 1 1
Benzylsuccinate +4.096 1 1 1 1 1 1 1
Bestatin +6.22 1 1 1 1 1 1 1
Bestatin -3.78 1 1 1 1 1 1 1
Bestatin -5.817 1 1 1 1 1 1 1
Bestatin -6.053 1 1 1 1 1 1 1
beta-Eucaine 1 1 1 1 1 1 1
Betaine aldehyde +0.841 1 1 1 1 1 1 1
Betaine aldehyde +4.299 1 1 1 1 1 1 1
beta-Zearalanol 1 1 1 1 1 1 1
Bethanechol +0.871 1 1 1 1 1 1 25103
b-Glucose +0.999 65841 1 1 1 1 1 1
Bifemelane M1 1 1 1 1 1 1 1
Bifemelane M1 +4.534 1 1 1 1 1 1 1
BILA 2185BS 1 1 1 1 1 1 1
BILA 2185BS +6.406 1 1 1 1 1 1 36049
BILA 2185BS +7.838 1 1 1 1 1 1 33278
Binapacryl 1 1 1 1 1 1 1
Binapacryl +3.242 1 1 1 1 1 1 1
Binapacryl +3.411 1 1 1 1 1 1 1
Binapacryl +6.926 1 1 1 1 1 1 1
Biopterin +0.926 1 6677 1 1 1 1 1
Bioresmethrin +4.52 1 1 1 1 1 1 1
Biotin-X-NHS 1 1 1 1 1 1 29447
Biperiden 1 1 1 1 1 1 1
Bis(2-chloroethyl)ether 1 1 1 1 1 1 1
bis(4-fluorophenyl)-Methanone 1 1 1 1 1 1 25825
Bis(4-hydroxyphenyl)methanol 1 1 1 1 1 1 7563
Bis(4-hydroxyphenyl)methanol -6.593 1 1 1 1 1 1 1
Bisacodyl diphenol 1 1 1 1 1 1 1
Bisdesethylchloroquine 1 1 1 1 1 1 1
Bisdesethylchloroquine +6.413 1 1 1 1 24064 1 1
Bisindolylmaleimide I 1 1 1 1 1 1 1
Bisphenol A bis(chloroformate) -5.381 1 1 1 1 1 1 1
Bisphenol A dimethacrylate 1 1 1 1 26126 1 1
Bleekerine 1 1 1 1 1 1 29082
Bluensidine 1 1 8578 1 1 1 1
BM 567 1 1 1 1 1 1 13750
BMPN-benzoic acid glucuronide 50230 1 1 1 1 1 1
Boc-Asn 1 1 1 1 1 1 1
Boc-Phe(NMe)-Gly-OMe +1.395 1 10188 1 1 1 1 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.22 1 1 1 1 1 1 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.554 1 1 1 1 1 1 20980
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.169 10580 1 1 1 1 1 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.947 1 1 1 1 1 1 24090
Boc-Pro-DVal(NMe)-Val-OMe 1 1 1 1 1 1 1
Boc-Pro-Phe(NMe)-Gly-OMe 1 1 1 1 1 1 1
B-Octylglucoside 15951 1 1 1 1 1 1
BQ 123 +9.26 1 1 1 1 1 1 29714
Brevetoxin C 1 1 1 1 1 1 1
Bromotheophylline 1 1 1 1 1 1 1
Brosimacutin B 25912 1 1 1 1 1 1
Bruceantin -7.634 1 1 1 1 1 1 1
Brugine +0.972 1 1 1 1 1 1 1
Brunfelsamidine 1 1 1 1 1 1 1
Brunfelsamidine +3.936 1 1 1 1 1 1 16892
Bryophyllin A 1 1 1 1 1 1 1
Bryophyllin A +7.684 1 1 1 1 1 1 1
Bryophyllin A -7.558 1 1 1 1 1 1 1
Bryostatin 1 1 1 1 1 1 1 1
Buclizine 1 1 1 1 1 1 1
Bufotalin 1 1 1 1 1 1 1
Bupirimate 1 1 1 1 1 1 1
butalbital +1.122 1 22599 1 1 1 1 1
butalbital +1.311 1 1 1 1 1 1 1
butalbital +3.874 1 1 1 1 1 1 1
Buthionine sulfoximine 1 1 1 1 1 1 26196
butoconazole 1 1 1 1 1 1 1
Butonate 1 1 1 1 1 1 1
Butopyronoxyl 1 1 1 1 1 1 1
Butopyronoxyl +10.215 1 1 1 1 1 1 1
Butopyronoxyl +5.26 1 1 1 1 1 1 48201
Butopyronoxyl +7.471 1 1 1 1 1 1 1
Butopyronoxyl -5.237 1 1 1 1 1 1 1
Butralin +3.752 1 1 1 1 1 1 1
Butralin +3.902 1 1 113635 1 1 1 1
Butralin +4.489 1 1 1 1 1 1 1
Byakangelicin +3.519 1 24216 1 1 1 1 1
Byakangelicin -5.608 1 1 1 1 1 1 1
C10 Cl3 N5 O S5 1 1 1 12274 1 1 1
C10 H Cl N O10 S3 -0.889 1 1 1 1 1 1 1
C10 H Cl3 N O10 S5 1 1 1 1 1 1 1
C10 H10 Cl N O4 1 1 1 1 1 1 1
C10 H10 N6 +3.692 1 1 1 1 1 1 1
C10 H11 Cl3 N10 O2 1 1 1 1 1 1 1
C10 H11 Cl3 N4 O5 S3 1 14027 1 1 1 1 1
C10 H11 N O4 S 1 1 1 1 1 1 1
C10 H11 N5 +1.166 1 1 1 1 1 1 1
C10 H12 N7 1 1 1 1 1 1 1
C10 H13 Cl N2 O3 1 1 1 1 1 1 1
C10 H15 N5 S 1 1 1 1 1 1 1
C10 H16 N12 1 1 1 1 1 1 1
C10 H16 N2 O S 1 1 1 1 1 1 1
C10 H16 N4 +4.898 1 1 1 1 1 11804 1
C10 H18 Cl N11 O 1 1 1 1 1 1 1
C10 H18 Cl N6 O 1 1 1 1 1 1 1
C10 H18 N2 O S 1 1 1 1 1 1 876029
C10 H18 N2 O S +1.617 1 1 1 1 1 1 142666
C10 H18 N2 O S +2.976 1 1 1 1 1 1 51411
C10 H18 N4 O3 1 1 1 1 1 1 1
C10 H18 N4 O4 1 1 1 1 1 1 1
C10 H18 O2 1 1 1 1 1 1 1
C10 H19 Cl2 N O 1 20069 1 1 1 1 1
C10 H19 N O S 1 1 1 1 1 1 1
C10 H19 N8 O2 S 1 1 1 1 1 1 1
C10 H2 N2 O S2 1 1 1 1 1 1 1
C10 H2 N3 O5 S2 -1.539 1 1 1 1 1 1 1
C10 H20 N5 O3 1 1 1 1 1 1 1
C10 H21 Cl2 N 1 1 1 1 1 1 1
C10 H21 N2 O7 1 1 1 1 1 1 1
C10 H22 N8 O3 1 1 1 1 1 1 1
C10 H23 Cl N3 O5 S2 1 1 1 1 1 1 1
C10 H24 Cl N2 S 1 1 1 1 1 1 1
C10 H24 O14 1 1 1 1 1 1 1
C10 H25 Cl N3 O3 1 1 1 1 1 1 1
C10 H25 N5 O3 S 1 1 1 1 1 1 1
C10 H25 N7 O6 S 1 1 1 1 1 1 1
C10 H26 N14 O 1 1 1 1 1 1 1
C10 H29 Cl N11 O +1.618 1 1 5930 1 1 1 1
C10 H3 Cl3 N2 O S4 1 1 1 1 1 1 1
C10 H3 N2 S 1 1 1 1 1 1 1
C10 H4 Cl2 O12 S3 1 1 1 1 1 1 1
C10 H7 Cl N3 S5 1 1 1 1 1 14054 1
C10 H9 N2 1 1 19713 1 1 1 1
C10 H9 N5 +1.076 1 1 1 1 1 1 1
C11 Cl3 N O2 S5 1 1 1 1 1 1 1
C11 Cl3 N2 O4 S3 1 1 1 1 1 1 1
C11 Cl3 O4 S5 1 1 1 1 1 1 1
C11 H Cl N2 S 1 1 1 1 1 1 1
C11 H Cl3 N2 O10 S5 1 1 1 1 1 1 1
C11 H Cl3 S4 1 1 1 1 1 1 1
C11 H10 N4 O +4.285 106300 1 1 1 1 1 1
C11 H10 N4 O2 13946 1 1 1 1 1 1
C11 H10 N4 O2 +4.718 35427 1 1 1 1 1 1
C11 H11 O S5 1 1 1 1 1 1 1
C11 H12 N4 O +4.477 80188 1 1 1 1 1 1
C11 H12 N4 O +4.655 18208 1 1 1 1 1 1
C11 H12 N4 O3 1 1 1 1 1 1 5102
C11 H12 N4 O4 10394 1 1 1 1 1 1
C11 H13 N2 S 31131 1 1 1 1 1 1
C11 H13 N8 O3 1 1 1 1 1 1 1
C11 H14 Cl N3 O 1 1 1 1 1 1 1
C11 H14 Cl2 N O9 S5 1 1 1 1 1 17829 1
C11 H14 N8 1 1 68664 1 1 1 1
C11 H15 Cl N6 O3 S 1 1 1 1 1 1 1
C11 H15 N O2 1 1 1 1 1 1 1
C11 H15 N2 O S 1 1 1 1 1 1 81702
C11 H16 Cl O 1 1 1 1 1 1 1
C11 H16 Cl3 N4 O7 1 1 1 1 1 1 1
C11 H16 N O3 1 26195 1 1 1 1 1
C11 H16 N2 O6 1 1 1 1 1 1 1
C11 H16 N4 1 1 1 1 1 1 1
C11 H17 N11 1 1 1 1 1 1 10175
C11 H17 N4 O4 1 1 1 1 1 1 1
C11 H17 N5 1 1 1 1 1 1 1
C11 H18 O5 15368 1 1 1 1 1 1
C11 H18 S2 27199 1 1 1 1 1 1
C11 H19 N S2 1 1 1 1 1 1 5573
C11 H19 N2 O S 1 1 1 1 1 1 1
C11 H19 N5 1 1 1 1 1 1 1
C11 H19 N5 O2 +3.309 1 1 1 1 127452 1 1
C11 H2 Cl2 N6 O S5 1 1 1 1 1 1 1
C11 H20 Cl 1 1 1 1 1 1 1
C11 H20 Cl N2 1 1 1 1 1 1 1
C11 H20 Cl O 1 1 1 1 1 1 1
C11 H20 Cl2 O3 1 6411 1 1 1 1 1
C11 H20 N3 O2 S2 1 1 1 1 1 1 1
C11 H20 N7 O3 1 1 1 1 1 1 1
C11 H20 N7 O3 -3.415 1 1 1 1 1 1 1
C11 H20 O2 1 1 1 1 1 1 1
C11 H21 N2 S 1 1 13491 1 1 1 1
C11 H21 N3 O 1 1 18744 1 1 1 1
C11 H22 Cl 1 9139 1 1 1 1 1
C11 H22 N O9 1 1 1 1 1 1 1
C11 H22 N10 1 1 1 1 1 1 1
C11 H22 N2 O2 +4.888 1 56136 1 1 1 1 1
C11 H22 N4 O3 1 1 29786 1 1 1 1
C11 H23 Cl N7 O4 1 1 1 1 1 1 1
C11 H23 N S2 22816 1 1 1 1 1 1
C11 H23 N8 1 1 1 1 1 1 1
C11 H23 N8 O2 1 1 1 1 1 1 1
C11 H24 Cl N3 O2 1 1 1 1 1 1 1
C11 H24 N2 O2 1 1 18694 1 1 1 1
C11 H25 N 1 1 1 1 1 1 1
C11 H29 N7 O2 1 1 1 1 1 1 1
C11 H3 Cl3 N3 O S3 1 1 1 1 1 1 1
C11 H3 Cl3 N5 O5 S2 1 1 1 1 1 1 1
C11 H4 Cl N O4 S 1 1 1 1 1 1 1
C11 H4 Cl2 N O11 S5 1 1 1 1 1 1 1
C11 H4 Cl2 N O13 S2 1 1 1 1 43276 1 1
C11 H4 N O S4 1 1 1 1 1 1 1
C11 H4 N6 O9 1 1 1 1 1 1 1
C11 H5 N7 O8 1 1 1 1 1 1 1
C11 H6 Cl3 N O5 S5 8871 1 1 1 1 1 1
C11 H7 Cl3 N2 O S5 1 1 1 1 1 1 1
C11 H7 Cl3 O6 S5 1 1 1 1 1 1 1
C12 Cl2 N2 O8 S3 1 1 1 1 13007 1 1
C12 Cl2 O6 S2 1 1 1 1 1 1 1
C12 H Cl3 N O10 S5 1 1 12092 1 1 1 1
C12 H Cl3 N O7 S5 1 1 19982 1 1 1 1
C12 H11 1 1 1 1 1 1 1
C12 H11 N8 O 1 1 1 1 1 38981 1
C12 H13 N2 O +3.149 1 1 1 1 1 1 1
C12 H14 Cl 1 1 1 1 1 1 1
C12 H14 N O7 S 117184 1 1 1 1 1 1
C12 H14 N4 1 1 1 1 1 1 1
C12 H15 N2 1 1 1 1 1 1 1
C12 H15 N2 O S 1 1 1 1 1 1 1
C12 H15 N5 1 1 7635 1 1 1 1
C12 H16 N6 +1.391 1 1 1 1 1 1 148613
C12 H16 O 1 1 1 1 1 1 1
C12 H17 N O7 S 1 1 1 1 1 1 1
C12 H18 N7 O5 S4 1 1 12260 1 1 1 1
C12 H18 N9 1 1 1 1 1 1 1
C12 H18 O9 1 1 1 93180 1 1 1
C12 H2 N O4 S2 1 1 1 1 1 1 1
C12 H2 N O5 S4 1 1 1 1 1 1 1
C12 H20 N3 S 1 1 24322 1 1 1 1
C12 H20 N7 O3 38278 1 1 1 1 1 1
C12 H21 Cl N5 O 1 1 1 22924 1 1 1
C12 H21 N3 O S 1 1 1 1 1 1 61376
C12 H22 Cl 1 1 1 1 1 1 1
C12 H22 Cl N3 O S 1 1 1 1 1 1 1
C12 H22 Cl O 1 6262 1 1 1 1 1
C12 H22 Cl2 N4 O5 S4 1 1 1 1 1 1 1
C12 H22 N9 O2 1 1 1 1 1 1 1
C12 H23 N O2 1 1 1 1 1 5143 1
C12 H25 Cl N S2 1 9207 1 1 1 1 1
C12 H26 N2 O S 1 1 1 1 19264 1 1
C12 H26 N3 O4 1 1 1 1 1 1 1
C12 H26 N3 O4 +5.985 1 1 1 1 1 1 1
C12 H26 N8 O2 S 1 1 1 1 1 1 11796
C12 H26 O3 +10.314 1 1 9373 1 1 1 1
C12 H27 N O8 1 1 30717 1 1 1 1
C12 H29 N3 O2 S3 1 1 1 1 1 1 14027
C12 H29 N9 O 1 1 1 1 1 1 1
C12 H3 Cl3 N O7 S2 1 1 1 1 1 1 1
C12 H31 Cl2 N6 O 1 1 1 1 1 1 1
C12 H33 N11 S3 1 1 1 1 1 1 1
C12 H4 N O2 1 1 1 1 1 1 1
C12 H4 O S 1 1 1 1 1 1 1
C12 H5 Cl N O15 S2 1 1 1 38053 1 1 1
C12 H7 N5 O3 1 1 1 1 1 1 1
C-12 NBD Ceramide 1 1 1 1 1 1 1
C12 O16 1 1 1 1 1 1 1
C12:4n-2,4,8,10 +3.96 1 19620 1 1 1 1 1
C13 Cl2 O4 S2 1 1 1 1 1 1 13012
C13 H Cl3 O2 S4 1 1 1 1 1 1 1
C13 H11 Cl N4 O10 1 1 1 1 1 1 1
C13 H11 N5 +4.406 1 1 1 1 1 1 12603
C13 H11 N5 +4.697 1 1 1 11462 1 1 1
C13 H12 1 1 1 1 1 1 1
C13 H12 N O3 1 1 1 1 1 1 1
C13 H13 N12 O 1 1 1 1 1 1 1
C13 H13 N5 S 1 1 1 1 1 1 30791
C13 H16 Cl N3 1 1 1 1 1 1 1
C13 H16 N O3 1 1 1 1 1 1 1
C13 H16 N14 O2 1 1 1 1 34111 1 1
C13 H16 N4 O 1 1 1 1 1 1 1
C13 H16 N6 O2 1 1 1 1 1 1 1
C13 H17 Cl N5 O11 S 15470 1 1 1 1 1 1
C13 H17 O2 S4 1 1 1 1 1 1 1
C13 H2 Cl2 N O15 S2 1 1 1 1 1 1 1
C13 H2 Cl3 N3 O2 S3 1 1 14974 1 1 1 1
C13 H2 O6 S 1 1 1 1 1 1 1
C13 H2 O7 S3 1 1 1 1 1 1 1
C13 H20 N2 O3 1 1 1 1 1 1 1
C13 H20 N6 O 1 19146 1 1 1 1 1
C13 H20 N6 S2 1 1 1 11603 1 1 1
C13 H21 Cl O4 1 1 14911 1 1 1 1
C13 H21 N O6 1 1 1 1 1 1 1
C13 H22 Cl S 1 1 1 1 1 1 1
C13 H25 N O2 +13.197 1 1 1 1 1 1 1
C13 H26 N2 O3 1 1 1 1 1 1 1
C13 H27 Cl N3 O11 -3.027 1 1 1 1 1 1 1
C13 H27 Cl O4 1 1 1 1 1 1 1
C13 H27 N O4 S 1 1 1 1 1 1 1
C13 H27 N3 O2 +3.675 1 1 17100 1 1 1 1
C13 H28 N5 O2 1 1 1 1 1 1 1
C13 H28 O4 +9.274 1 1 1 1 1 1 1
C13 H29 N +8.86 1 1 1 1 1 1 1
C13 H3 Cl N4 O S5 1 1 1 1 1 1 1
C13 H3 Cl2 O7 S5 897767 1 1 1 1 1 1
C13 H3 Cl3 N S5 1 1 1 1 1 1 1
C13 H3 N2 O7 S3 1 1 1 1 1 1 1
C13 H33 N4 O2 1 1 1 1 1 1 1
C13 H4 N2 O7 S2 1 1 1 1 1 1 1
C13 H5 Cl O2 S2 27390 1 1 1 1 1 1
C13 H5 Cl O3 S2 1 1 1 1 1 1 1
C13 H5 N O3 S 6847 1 1 1 1 1 1
C13 H7 Cl3 N2 O13 S4 1 1 1 1 1 1 1
C13 H8 N 1 1 1 1 1 1 1
C13 H9 Cl3 N2 O13 S4 1 1 1 1 17754 1 1
C14 H10 N O2 1 1 1 1 1 1 1
C14 H11 Cl N4 O10 1 1 1 1 1 1 1
C14 H11 N5 1 141751 1 1 1 1 1
C14 H11 S4 1 1 1 1 1 1 1
C14 H12 N O4 1 1 1 1 1 1 5016
C14 H13 N5 O 1 1 33567 1 1 1 1
C14 H15 N2 1 1 34188 1 1 1 1
C14 H15 N5 O 1 1 1 1 1 1 1
C14 H16 N 1 1 1 1 1 1 1
C14 H16 N11 O 1 1 1 1 1 1 1
C14 H17 N2 1 1 1 1 1 1 1
C14 H18 N8 1 1 22121 1 1 1 1
C14 H19 N2 O2 1 1 1 1 1 1 1
C14 H19 N2 O3 1 1 1 1 1 1 1
C14 H20 Cl O3 1 1 1 1 1 1 1
C14 H21 N5 O2 +3.164 1 1 14085 1 1 1 1
C14 H21 N8 O 1 1 1 1 1 45069 1
C14 H23 N O2 S +5.803 1 134632 1 1 1 1 1
C14 H23 N15 1 1 1 1 1 1 1
C14 H24 N O4 14444 1 1 1 1 1 1
C14 H24 N2 O9 S 1 1 1 1 1 1 1
C14 H24 N4 O4 1 1 213797 1 1 1 1
C14 H26 Cl N12 O 1 1 1 1 1 1 1
C14 H27 N5 O4 1 1 39668 1 1 1 1
C14 H28 N5 O3 S 15728 1 1 1 1 1 1
C14 H29 N10 O3 1 1 1 1 1 1 1
C14 H29 N3 O2 +4.183 1 1 45820 1 1 1 1
C14 H3 Cl2 O13 S3 1 1 1 1 1 1 1
C14 H3 Cl3 N4 O S5 1 1 1 1 1 1 1
C14 H3 Cl3 S2 1 1 1 1 1 1 1
C14 H3 N2 O2 1 1 1 1 1 1 1
C14 H31 Cl N4 O2 1 1 1 1 1 1 1
C14 H31 O3 S3 1 1 1 1 1 1 1
C14 H32 N O S 1 1 1 7229 1 1 1
C14 H32 N10 O6 1 1 1 1 1 1 1
C14 H4 O17 1 1 1 1 1 1 1
C14 H5 Cl O3 S4 1 1 1 1 1 1 1
C14 H5 Cl3 N5 O10 S4 1 1 1 1 1 1 1
C14 H7 Cl3 O9 S5 1 1 1 1 1 1 1
C14 H9 Cl3 O15 S4 1 1 1 1 1 11626 1
C14:5n-1,3,5,7,9 1 1 1 1 1 1 1
C14:5n-1,3,5,7,9 +1.325 1 1 1 1 1 1 1
C14:5n-1,3,5,7,9 +6.273 1 1 1 1 1 1 1
C14:5n-1,3,5,7,9 +6.518 1 1 1 1 1 1 1
C15 Cl O S2 1 1 1 1 1 1 1
C15 H Cl3 N3 O11 S5 19046 1 1 1 1 1 1
C15 H10 N3 O4 S2 1 1 1 1 1 1 1
C15 H13 N2 O2 1 1 1 1 1 1 1
C15 H16 Cl O 1 1 1 13946 1 1 1
C15 H18 S2 6625 1 1 1 1 1 1
C15 H2 Cl O15 S5 1 1 1 1 1 1 10054
C15 H2 Cl2 O15 S5 1 1 1 1 1 1 1
C15 H2 N O3 1 1 1 1 1 1 1
C15 H2 N3 O12 S 1 1 1 1 1 1 1
C15 H20 Cl N O 1 1 1 6787 1 1 1
C15 H20 N3 18855 1 1 1 1 1 1
C15 H20 N4 13302 1 1 1 1 1 1
C15 H20 N4 O 1 1 1 1 1 1 1
C15 H20 N4 O2 1 1 6793 1 1 1 1
C15 H20 S 1 1 1 1 1 1 1
C15 H21 N2 O3 S 1 1 1 1 1 1 1
C15 H21 N5 O2 1 1 21707 1 1 1 1
C15 H21 N5 O3 S 1 1 1 1 1 1 1
C15 H22 Cl N3 O3 1 1 1 1 1 1 1
C15 H23 N5 1 1 6660 1 1 1 1
C15 H24 N4 O 1 1 1 1 1 1 1
C15 H24 N5 O4 1 1 1 1 1 1 1
C15 H25 N12 O5 1 1 1 1 1 1 24518
C15 H25 N2 O3 1 1 19822 1 1 1 1
C15 H27 Cl N12 S5 1 1 1 1 1 1 1
C15 H27 N O6 150064 1 1 1 1 1 1
C15 H28 N S 1 1 1 1 1 1 1
C15 H28 O12 +2.784 1 1 1 1 262472 1 1
C15 H28 O12 +3.039 1 1 1 1 639802 1 1
C15 H28 S2 1 1 1 1 1 1 1
C15 H29 Cl2 O10 1 1 1 7417 1 1 1
C15 H29 N O2 1 1 1 1 1 1 1
C15 H29 N13 1 1 1 1 1 1 1
C15 H30 N8 O2 1 1 1 1 10756 1 1
C15 H30 O12 1 1 1 1 1 1 1
C15 H30 O9 1 1 1 1 1 1 1
C15 H31 Cl N2 O 1 1 1 1 1 1 1
C15 H31 N S2 1 1 1 1 1 1 1
C15 H31 O4 S2 1 1 1 1 1 1 1
C15 H32 N2 O 1 1 1 1 1 1 1
C15 H32 N2 O2 1 1 1 1 1 1 1
C15 H32 N3 O7 1 1 1 1 1 1 1
C15 H32 N4 O2 1 1 1 1 20737 1 1
C15 H32 N4 O2 +1.619 1 1 1 1 18027 1 1
C15 H32 O3 +12.173 1 1 1 1 1 1 5752
C15 H33 N13 O4 1 1 1 1 1 1 1
C15 H34 N3 O3 S2 1 1 1 1 1 1 1
C15 H35 N10 O6 1 1 1 1 1 1 1
C15 H37 Cl N11 O4 S2 1 1 1 1 1 1 1
C15 H37 N4 O2 1 1 1 1 1 1 1
C15 H5 Cl N3 O17 -13.108 1 1 1 1 1 1 1
C15 H5 Cl O16 S3 1 1 1 1 1 1 1
C15 H5 N2 O2 1 1 1 1 1 1 1
C15 H7 Cl3 N2 O4 S2 1 1 1 1 1 1 1
C15 H9 Cl N2 O2 S2 1 1 1 1 1 1 1
C15 H9 Cl3 N2 O16 S2 1 1 1 1 1 1 1
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C20 H N3 O23 1 1 1 1 1 1 1
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C20 H27 N2 O3 12286 1 1 1 1 1 1
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C23 H7 Cl N O14 S3 1 1 1 1 1 1 1
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C27 H25 O 1 33177 1 1 1 1 1
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C29 H30 N16 O2 1 1 1 1 1 1 12071
C29 H31 N29 1 1 1 1 1 1 1
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C29 H39 N17 5834 1 1 1 1 1 1
C29 H39 N29 O4 1 1 1 1 1 1 1
C29 H45 N15 1 1 1 1 1 1 1
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C29 H48 N7 O18 1 1 1 1 1 1 1
C29 H52 N4 O11 1 1 1 1 1 1 1
C29 H62 Cl N5 O24 S 1 1 1 1 1 1 1
C3 Cl2 N O S2 1 1 1 1 1 1 1
C3 Cl2 N O3 S 1 17703 1 1 1 1 1
C3 Cl2 N S3 1 1 1 1 1 1 1
C3 H Cl N3 O S4 1 1 1 1 1 1 30757
C3 H Cl O8 S 1 1 1 1 1 1 1
C3 H Cl3 N2 O S3 31693 1 1 1 1 1 1
C3 H10 N O4 1 1 1 1 1 1 1
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C3 H11 N5 S 1 1 1 1 1 1 1658644
C3 H12 N4 O4 1 1 1 1 1 1 1
C3 H12 N4 O5 1 1 1 1 1 1 1
C3 H13 N4 O2 S3 1 1 1 1 1 1 1
C3 H2 1 1 1 1 1 1 1
C3 H2 Cl O3 1 1 1 1 1 1 1
C3 H2 Cl2 N O8 1 1 1 1 1 1 1
C3 H2 N3 O S3 1 1 1 1 1 1 1
C3 H3 Cl3 N O2 S4 1 29641 1 1 1 1 1
C3 H3 Cl3 O3 S4 1 8932 1 1 1 1 1
C3 H3 Cl3 O4 S4 1 1 1 1 1 1 1
C3 H4 Cl O2 1 1 1 1 1 1 1
C3 H4 Cl2 O2 S3 1 1 1 1 1 1 1
C3 H5 N2 O S 1 1 1 1 1 1 1
C3 H6 Cl O S 1 1 1 1 1 1 1
C3 H6 O5 S 1 1 1 1 1 1 1
C3 H8 Cl N6 S2 1 1 1 1 1 1 1
C3 H9 Cl N3 O S4 1 1 1 1 1 1 1
C3 H9 N6 O2 1 1 1 1 1 1 6617
C30 H11 N6 O22 1 1 1 1 1 1 1
C30 H18 Cl N8 O25 S 1 1 1 1 1 1 1
C30 H19 N20 1 1 1 1 1 1 1
C30 H19 N20 +3.355 1 1 1 1 1 1 1
C30 H19 O5 1 1 1 1 1 1 1
C30 H2 N O2 S3 1 1 1 1 1 1 1
C30 H22 Cl2 N11 1 1 1 1 1 1 1
C30 H23 Cl N O5 S 1 1 1 1 1 1 1
C30 H24 Cl N9 O 1 1 1 1 1 1 1
C30 H28 N4 O4 -6.706 1 1 1 1 1 1 1
C30 H28 N6 O10 1 1 1 1 1 1 1
C30 H28 N6 O4 1 1 1 1 1 1 1
C30 H30 N4 1 15672 1 1 1 1 1
C30 H30 N6 1 1 1 1 1 1 1
C30 H34 N14 O 1 1 1 1 1 1 1
C30 H34 N14 O2 1 1 1 1 1 1 1
C30 H36 N14 O2 1 1 1 1 1 1 16937
C30 H36 N14 O2 +8.559 1 1 1 1 1 1 22272
C30 H38 N14 O 1 1 1 1 1 1 1
C30 H38 N14 O -6.205 1 1 1 1 1 1 1
C30 H38 N14 O -7.573 1 1 1 1 1 1 1
C30 H40 N14 O 1 1 1 1 1 1 1
C30 H40 N30 O 1 1 1 1 1 1 1
C30 H40 N30 O -3.374 1 1 1 1 1 1 1
C30 H42 N3 O -13.711 1 1 1 1 1 1 1
C30 H43 N22 O12 1 1 1 1 1 1 1
C30 H46 N26 O6 1 1 1 1 1 1 1
C30 H49 N4 O12 1 1 1 1 1 1 1
C30 H61 N O16 64711 1 1 1 1 1 1
C30 H64 N O16 1 1 1 1 1 1 1
C31 H15 N3 O2 1 1 1 1 1 1 1
C31 H24 Cl N O30 S -11.76 1 1 1 1 1 1 1
C31 H24 N10 O7 1 1 1 1 1 1 1
C31 H24 O4 1 1 1 1 1 1 1
C31 H27 Cl N4 O5 1 1 1 1 1 1 1
C31 H27 Cl N4 O5 -6.903 1 1 1 1 1 1 1
C31 H27 N20 O 1 1 1 1 1 1 1
C31 H28 N O3 S3 43340 1 1 1 1 1 1
C31 H28 N10 1 1 1 1 1 1 1
C31 H29 N14 1 1 1 1 1 1 1
C31 H31 N17 O 1 1 1 1 1 1 1
C31 H34 N14 O3 8453 1 1 1 1 1 1
C31 H36 N26 O6 1 1 1 1 1 1 1
C31 H36 N8 O9 1 1 1 1 1 1 1
C31 H38 N29 O3 1 1 1 1 1 1 1
C31 H39 N8 O3 1 1 1 1 1 1 1
C31 H40 N7 O7 -8.316 1 1 1 1 1 1 1
C31 H44 N27 O9 1 1 1 1 1 1 1
C31 H48 Cl N3 O4 S2 1 1 1 1 1 1 1
C31 H48 N6 O S3 1 1 1 1 1 1 1
C31 H51 N24 O 1 1 1 1 1 1 1
C31 H63 N8 O12 1 1 1 1 1 1 115486
C31 H63 N8 O3 1 7471 1 1 1 1 1
C31 H64 N24 O3 1 1 1 1 1 1 1
C31 H65 Cl2 N13 O3 1 1 1 1 1 1 1
C31 H67 Cl N23 S2 1 1 1 1 1 1 1
C31 H67 N15 1 1 1 1 1 1 1
C31 H67 N24 S 1 1 1 1 1 1 1
C31 H67 N24 S -10.587 1 1 1 1 1 1 1
C32 H14 N O2 S2 1 1 1 1 1 1 1
C32 H25 Cl N4 O14 S3 1 1 1 1 1 1 1
C32 H25 N11 O 1 1 1 1 1 1 1
C32 H27 N15 O 1 1 1 1 29128 1 1
C32 H28 N12 O 1 1 1 1 1 1 1
C32 H32 N15 1 1 1 1 1 1 14740
C32 H34 N27 O5 1 1 1 1 1 1 1
C32 H37 Cl N6 O5 1 1 1 1 1 1 1
C32 H37 N10 O6 1 1 1 1 1 1 21072
C32 H38 N11 O3 1 1 1 1 1 1 10095
C32 H4 N3 O20 1 1 1 1 1 1 1
C32 H40 N11 O2 +8.071 1 1 1 1 1 1 1
C32 H40 N11 O3 1 1 1 1 1 1 1
C32 H40 N2 1 1 1 1 1 1 1
C32 H40 N28 O8 1 1 1 1 1 1 1
C32 H43 N6 O4 18442 1 1 1 1 1 1
C32 H46 O12 1 1 1 1 1 1 1
C32 H48 N8 O4 1 1 1 37843 1 1 1
C32 H50 O11 1 1 1 1 1 1 1
C32 H58 Cl3 O3 1 1 1 1 1 1 1
C32 H63 N18 O2 1 1 1 1 1 1 1
C32 H69 N8 O S 1 1 1 1 1 1 1
C33 H15 N7 O26 S 1 1 1 1 1 1 1
C33 H23 N4 O28 1 1 1 1 1 1 1
C33 H30 N7 1 1 1 1 1 1 1
C33 H32 N13 O 1 1 1 1 1 1 1
C33 H33 N14 O2 1 1 1 1 1 1 1
C33 H35 N4 1 1 1 1 1 1 1
C33 H36 N11 O4 10523 1 1 1 1 1 1
C33 H38 N S 1 1 1 1 1 1 1
C33 H38 N9 1 1 1 1 1 1 1
C33 H39 Cl2 N29 S 1 1 1 1 1 1 1
C33 H39 N25 O3 +6.654 1 1 1 1 1 1 1
C33 H39 N25 O3 +6.714 1 1 1 1 1 1 1
C33 H39 N25 O3 -6.732 1 1 1 1 1 1 1
C33 H39 N5 O 1 1 1 1 1 1 1
C33 H40 N 1 1 1 1 1 1 1
C33 H41 Cl N2 O3 1 1 1 1 1 1 1
C33 H41 Cl N5 O7 S 1 1 1 1 1 1 1
C33 H43 N O5 S 1 1 1 1 1 1 1
C33 H45 N13 O2 6788 1 1 1 1 1 1
C33 H53 N10 O 1 1 1 1 1 1 1
C33 H53 N15 O2 1 1 1 1 1 1 1
C33 H55 Cl O S4 1 1 1 1 1 1 56616
C33 H60 N12 O14 S4 1 1 1 1 1 1 1
C33 H62 Cl N10 O6 S2 1 1 1 1 1 1 1
C33 H64 N19 O7 S 1 1 1 1 1 1 1
C33 H65 N25 1 1 1 1 1 1 1
C33 H66 N23 O2 1 1 1 1 1 1 1
C33 H71 Cl3 N13 O5 5147 1 1 1 1 1 1
C34 H Cl3 N S3 1 1 1 1 1 1 1
C34 H10 N6 O6 S 1 1 1 1 1 1 1
C34 H18 N13 O3 1 1 1 1 1 1 1
C34 H19 N11 O3 1 1 1 1 1 1 1
C34 H2 Cl2 N2 O3 S5 1 1 1 1 11345 1 1
C34 H24 N O3 1 1 1 1 1 1 1
C34 H25 N3 O5 1 1 1 1 1 1 1
C34 H27 N8 1 1 1 1 1 1 1
C34 H29 N13 O4 1 1 1 1 1 1 1
C34 H29 N13 O4 -3.53 1 1 1 1 1 1 1
C34 H30 N13 1 1 1 1 1 1 1
C34 H33 N O4 1 1 1 1 1 1 1
C34 H38 N4 O3 1 1 1 1 1 1 1
C34 H40 O4 1 1 1 1 1 1 1
C34 H44 N13 O +9.214 1 1 1 1 1 1 62800
C34 H44 N8 O3 1 1 1 1 1 1 1
C34 H46 N11 O3 16319 1 1 1 1 1 1
C34 H46 N4 O2 S2 1 1 1 1 1 1 1
C34 H50 O11 S 1 1 1 1 1 1 1
C34 H62 N5 O13 S4 1 1 1 1 1 1 1
C34 H66 Cl3 N10 O5 1 1 1 1 1 1 1
C34 H67 Cl2 N5 O9 S 1 1 1 1 1 1 28161
C34 H67 N18 O 1 1 6539 1 1 1 1
C34 H67 N18 O3 1 1 1 1 1 1 1
C34 H69 Cl N5 O7 S 1 1 1 1 1 1 1
C34 H69 N21 O3 1 1 1 1 1 1 1
C34 H71 N6 O 1 1 1 1 1 1 1
C34 H74 Cl N5 O7 S2 1 1 1 1 1 1 1
C34 H74 Cl3 N6 O2 S2 1 1 1 1 1 1 1
C34 H74 N2 O6 1 1 1 1 1 1 1
C35 H13 N7 O9 1 1 1 1 1 1 1
C35 H25 N10 O 1 1 1 1 1 1 1
C35 H27 N13 O2 1 1 1 1 1 1 1
C35 H28 N O3 1 1 1 1 1 1 1
C35 H32 N3 O2 1 1 1 1 1 1 1
C35 H41 O2 S4 1 1 1 1 1 1 1
C35 H43 N2 O4 1 1 1 1 1 1 1
C35 H45 N5 S 1 1 1 1 1 1 6580
C35 H48 N O9 1 1 1 1 1 1 1
C35 H50 N29 O 1 1 1 1 1 1 1
C35 H52 Cl2 O S5 1 1 1 1 1 1 1
C35 H59 N7 O12 S2 1 1 1 1 1 1 1
C35 H60 N19 1 1 1 1 1 1 1
C35 H67 Cl S4 1 1 1 1 1 1 39920
C35 H67 N8 O 1 1 1 1 1 1 1
C35 H73 Cl2 N2 O13 S5 1 1 1 1 1 1 1
C35 H75 Cl N3 O19 1 1 1 1 1 1 1
C35 H9 N10 O8 1 1 1 1 1 1 1
C36 H26 N19 O7 1 1 1 1 1 1 1
C36 H31 N13 O3 1 1 1 1 1 1 1
C36 H32 N11 O2 1 1 1 1 1 1 1
C36 H32 N18 1 1 1 1 1 1 8171
C36 H40 N O4 1 1 1 1 1 1 1
C36 H41 N3 O2 16575 1 1 1 1 1 1
C36 H44 N O7 S3 1 1 1 1 1 1 17883
C36 H44 N11 O4 1 1 1 1 17169 1 1
C36 H53 Cl N O7 S 1 1 1 1 1 1 1
C36 H54 Cl N11 1 1 1 1 1 1 1
C36 H54 N20 O3 1 1 1 1 1 1 1
C36 H57 N25 O8 1 1 1 1 1 1 1
C36 H67 N19 1 1 1 1 1 1 1
C36 H73 N6 1 1 1 1 1 1 1
C36 H75 N3 O 1 1 1 1 1 1 1
C36 H76 Cl N2 O3 S 1 1 1 1 1 1 1
C36 H76 Cl N6 S3 1 1 1 1 1 1 1
C37 H34 N O2 1 1 1 1 10904 1 1
C37 H34 N12 O2 1 1 1 1 1 1 1
C37 H36 N5 O4 S 1 1 1 1 1 1 1
C37 H39 N6 O2 S 1 1 1 1 1 1 1
C37 H40 N9 1 1 1 1 1 1 1
C37 H43 N12 O4 1 1 1 1 1 1 1
C37 H44 N20 O2 1 1 1 1 1 1 1
C37 H47 Cl N O4 S 1 1 1 1 1 1 1
C37 H51 N15 1 1 1 1 31262 1 1
C37 H52 N26 O2 1 1 1 1 1 1 1
C37 H58 N24 O 1 1 1 1 1 1 1
C37 H66 Cl N3 O14 S4 1 1 1 1 1 1 1
C37 H67 N30 O4 1 1 1 1 1 1 1
C37 H71 N6 O S5 1 1 1 41222 1 1 1
C37 H77 N9 O 1 1 1 1 1 1 1
C37 H80 N15 O3 +13.754 1 1 1 1 1 1 1
C38 H22 N6 O4 1 1 1 1 1 1 1
C38 H24 N9 O3 1 1 1 1 1 1 1
C38 H26 N11 O2 1 1 1 1 1 1 1
C38 H47 Cl N5 O 1 1 1 1 1 1 1
C38 H47 N2 1 1 1 1 1 1 1
C38 H59 N18 O4 1 1 1 1 1 1 10204
C38 H71 N O6 1 1 1 1 1 1 1
C38 H74 O6 1 1 1 1 1 1 1
C38 H75 N18 O3 1 5292 1 1 1 1 1
C38 H78 Cl N4 O2 1 1 1 1 1 1 1
C38 H79 N +14.861 1 1 1 1 1 1 1
C38 H79 N2 O19 1 1 1 1 45135 1 1
C38 H79 N8 O 1 1 1 1 1 1 1
C39 H32 N O2 1 1 1 1 1 1 1
C39 H33 N20 O4 1 1 1 1 1 1 1
C39 H40 N2 O23 6720 1 1 1 1 1 1
C39 H43 Cl N2 O5 1 1 1 1 8293 1 1
C39 H45 N15 O2 1 1 1 1 1 1 8853
C39 H57 N16 O3 1 1 1 1 1 1 1
C39 H58 N20 O4 1 1 1 1 1 1 1
C39 H59 Cl N20 O4 1 1 1 1 1 1 1
C39 H68 Cl N3 O5 S 1 1 1 1 1 1 1
C39 H69 N4 O 1 1 1 1 1 1 1
C39 H77 N8 O8 1 1 1 1 1 1 1
C39 H78 Cl N6 O6 1 1 1 1 1 1 10622
C39 H78 N6 O7 S 1 1 1 1 1 1 1
C39 H82 N8 O3 S4 1 1 1 1 1 1 1
C4 Cl2 N2 O4 S3 1 1 1 1 1 1 1
C4 H10 Cl2 N4 O S 1 1 1 1 1 1 7091
C4 H10 Cl3 N2 O3 S 1 1 1 1 1 1 1
C4 H11 Cl N2 1 1 1 1 1 1 1
C4 H11 Cl2 N3 O2 1 1 1 1 1 1 1
C4 H2 Cl2 N O4 S4 1 1 17998 1 1 1 1
C4 H2 Cl2 N2 S4 1 1 1 1 1 1 1
C4 H3 Cl3 S 1 1 1 1 1 1 1
C4 H3 N2 S 1 1 1 1 1 1 1
C4 H4 O3 S 1 1 1 1 1 1 1
C4 H4 S3 1 1 1 1 1 1 1
C4 H5 Cl N2 O S2 1 1 18603 1 1 1 1
C4 H5 Cl O4 S3 1 1 1 1 1 1 1
C4 H5 N3 O S 1 1 1 1 1 1 1
C4 H5 O3 S 1 1 87815 1 1 1 1
C4 H8 N4 S 1 1 1 1 1 1 1
C4 N O2 S4 25184 1 1 1 1 1 1
C40 H10 N12 O4 28620 1 1 1 1 1 1
C40 H26 N6 1 1 1 1 1 1 19216
C40 H27 Cl N2 O2 1 1 1 1 1 1 1
C40 H28 N8 O3 1 1 1 1 1 1 13339
C40 H29 N10 O 1 1 1 1 1 1 1
C40 H32 N5 O4 1 1 1 1 13703 1 1
C40 H36 N15 O2 1 1 6587 1 1 1 1
C40 H37 N8 O3 1 1 1 1 1 1 1
C40 H38 N5 O2 1 1 1 1 1 1 1
C40 H41 N12 O 1 1 1 1 1 1 14688
C40 H41 N19 1 1 1 1 1 1 13948
C40 H45 Cl N5 O7 S2 1 1 1 1 1 1 1
C40 H47 N13 1 1 10393 1 1 1 1
C40 H50 N11 O2 1 1 8723 1 1 1 1
C40 H60 N11 O 1 9522 1 1 1 1 1
C40 H61 N9 1 1 1 1 1 1 1
C40 H68 N14 1 1 1 1 1 1 1
C40 H72 N O5 S 1 1 1 1 1 1 1
C40 H73 Cl N2 O2 1 1 1 1 1 1 1
C40 H75 O 1 1 1 1 1 1 1
C40 H79 N4 O12 1 1 1 1 22677 1 1
C40 H79 S3 1 1 1 1 1 12885 1
C40 H83 N5 O 1 1 1 1 1 1 1
C40 H87 N8 O 1 1 1 1 1 1 1
C41 H42 1 1 1 1 1 1 1
C41 H43 O S3 1 1 1 1 1 1 15122
C41 H47 N12 O3 1 1 1 1 1 1 19023
C41 H60 N6 O5 S5 1 1 1 1 1 1 1
C41 H64 N16 O3 1 1 1 1 1 1 7332
C41 H68 O21 S 1 1 1 1 1 1 1
C41 H74 N O S2 1 1 1 1 1 1 1
C41 H79 Cl2 O S 16931 1 1 1 1 1 1
C41 H83 Cl2 N8 1 1 1 1 1 1 1
C42 H24 N11 1 1 1 1 1 1 1
C42 H27 N12 O2 1 1 1 1 1 1 1
C42 H37 N10 O 1 1 1 1 1 1 1
C42 H49 N12 O3 1 1 1 1 8124 1 1
C42 H51 N12 O3 1 1 1 1 18419 1 1
C42 H52 N27 O2 1 1 1 1 1 1 1
C42 H56 N8 O15 S 1 1 1 1 1 1 1
C42 H76 Cl N4 O S3 1 1 1 1 1 16083 1
C42 H76 Cl3 O2 1 1 1 1 1 1 1
C42 H81 Cl N4 O6 S 1 1 1 1 1 1 10705
C42 H87 N O2 1 1 1 1 1 1 1
C43 H36 N5 O 1 1 1 1 1 1 18913
C43 H38 N7 O2 1 1 1 1 1 1 1
C43 H38 N7 O2 -9.257 1 1 1 1 1 1 1
C43 H39 N4 O3 1 1 1 1 1 1 1
C43 H41 Cl O5 1 1 1 1 1 1 1
C43 H50 Cl N2 O S 1 1 1 1 1 1 1
C43 H52 Cl N15 O2 S3 1 1 1 1 1 1 1
C43 H52 N S3 1 1 1 1 1 1 1
C43 H56 N25 O 1 1 1 1 1 1 1
C43 H58 N14 O4 1 1 1 1 1 1 1
C43 H60 N25 O3 1 1 1 1 1 1 1
C43 H69 Cl2 N8 O2 1 1 1 1 1 1 20201
C43 H71 N3 O2 S4 1 1 1 1 1 1 1
C43 H76 N14 O3 1 1 1 1 1 1 1
C43 H83 Cl N3 O2 S 1 1 1 1 17696 1 1
C43 H85 N4 O 1 1 1 1 1 1 1
C43 H90 N3 30005 1 1 1 1 1 1
C44 H27 N6 O 1 1 1 1 1 1 1
C44 H34 N4 O 1 1 1 1 1 1 1
C44 H40 N16 O3 1 1 1 1 1 1 1
C44 H42 N18 O9 1 1 1 1 1 1 1
C44 H42 N2 1 1 1 1 1 1 1
C44 H44 Cl N3 S 1 1 5909 1 1 1 1
C44 H49 N4 O 1 1 1 1 32268 1 1
C44 H57 N11 O3 1 1 1 19763 1 1 1
C44 H60 N19 O4 S2 1 1 1 1 1 1 1
C44 H67 N2 O2 1 1 1 1 1 1 1
C45 H22 N5 O 1 1 1 1 1 1 1
C45 H22 O3 1 1 1 1 1 1 1
C45 H39 Cl N2 O2 1 1 1 1 1 1 1
C45 H41 N2 1 1 1 1 1 1 1
C45 H42 N2 1 1 1 1 1 1 1
C45 H44 N23 1 1 1 1 1 1 1
C45 H45 N2 O S 1 1 1 1 1 1 1
C45 H62 N16 1 1 1 1 1 1 1
C45 H64 N13 O 1 1 16282 1 1 1 1
C45 H64 N16 1 1 1 1 1 1 1
C45 H65 N17 O5 1 1 1 1 1 1 1
C45 H67 Cl2 O7 S3 1 1 1 1 1 1 1
C45 H68 N13 O7 S2 1 1 1 1 1 1 1
C45 H72 N10 O2 1 1 1 1 1 1 1
C45 H77 N11 O 1 1 1 1 1 1 1
C45 H85 N10 O3 1 1 1 1 1 1 1
C45 H87 1 1 1 1 1 1 1
C45 H87 N3 O16 S2 1 1 1 1 1 1 1
C46 H35 N5 1 1 1 1 1 1 1
C46 H37 N19 1 1 1 1 1 1 1
C46 H38 N9 1 1 1 1 1 1 1
C46 H40 N2 1 1 1 1 1 1 9125
C46 H40 N2 O 1 1 1 1 1 1 1
C46 H50 N16 O5 1 1 1 1 1 1 1
C46 H60 N23 O3 1 1 1 1 1 1 1
C46 H64 N14 1 1 1 1 1 1 1
C46 H64 N14 -8.444 1 1 1 1 1 1 1
C46 H66 N10 O5 S 1 1 1 1 1 1 1
C46 H68 N14 O S 1 1 1 1 1 1 1
C46 H86 Cl2 N O 1 1 1 1 1 1 1
C46 H89 O2 1 1 1 1 1 1 1
C47 H45 Cl N 1 1 1 1 1 1 1
C47 H46 N20 O 1 1 1 1 1 1 1
C47 H56 N6 O6 S2 1 1 1 1 1 1 1
C47 H62 N13 O 1 1 1 1 1 1 1
C47 H72 N7 O4 1 1 1 1 1 1 1
C47 H74 N2 O15 S 1 1 1 1 1 1 1
C47 H82 Cl N2 O2 S 1 1 1 1 1 1 6988
C47 H86 Cl N3 O 1 1 1 1 1 1 1
C48 H34 N19 1 1 1 1 1 1 1
C48 H50 N O8 1 1 1 1 1 1 1
C48 H62 N13 O4 1 1 1 1 1 1 1
C48 H68 N11 O 1 1 1 1 1 1 1
C48 H76 N9 1 1 1 1 1 1 1
C48 H78 O7 1 1 1 1 1 1 1
C48 H78 O9 1 1 1 1 1 1 1
C48 H80 Cl2 N4 O4 S 1 1 1 1 1 1 1
C48 H82 1 1 1 1 1 1 1
C48 H83 N7 O4 1 1 1 1 1 1 1
C48 H95 N O S 8525 1 1 1 1 1 1
C49 H39 N2 O3 S 1 1 1 1 1 1 1
C49 H52 N10 O3 S3 1 1 1 1 1 1 1
C49 H60 Cl N5 O3 S3 1 1 1 1 1 15295 1
C49 H67 1 1 1 1 1 1 1
C49 H93 N O S 1 1 1 1 1 7811 1
C49 H98 O 1 1 1 9083 1 1 1
C5 Cl2 S3 9255 1 1 1 1 1 1
C5 H Cl N2 O S4 1 1 1 1 1 1 1
C5 H Cl S4 1 1 1 1 1 42089 1
C5 H Cl3 N2 O4 S 1 26233 1 1 1 1 1
C5 H N O3 S 1 1 1 1 1 1 1
C5 H N2 O S 1 1 1 1 1 1 1
C5 H10 Cl2 N4 O S5 1 1 1 1 1 1 12470
C5 H12 N2 S2 1 1 1 1 7041 1 1
C5 H12 N4 O4 1 1 11585 1 1 1 1
C5 H15 Cl N3 S 1 1 1 1 1 1 1
C5 H15 Cl N4 O5 1 1 1 1 1 1 1
C5 H15 N2 S 1 1 19108 1 1 1 1
C5 H16 N3 O5 1 1 1 1 13836 1 1
C5 H17 N4 S 1 1 1 1 1 1 1
C5 H2 Cl N2 O7 S 1 1 1 1 1 1 1
C5 H2 Cl3 N2 O S 1 1 1 1 1 1 1
C5 H2 N3 S 1 1 1 1 1 1 1
C5 H3 Cl N O6 S4 1 1 1 1 1 1 1
C5 H3 Cl N3 O6 S2 1 1 1 1 1 1 1
C5 H3 Cl N4 O7 1 1 1 1 1 1 1
C5 H3 Cl N5 O S3 1 1 1 1 1 1 1
C5 H5 Cl2 N O4 1 1 1 1 1 1 1
C5 H5 Cl3 N2 O S4 1 1 1 1 1 9165 1
C5 H5 Cl3 S2 1 1 1 1 1 1 1
C5 H5 N5 O 1 1 1 1 1 1 1
C5 H5 N5 O4 1 1 1 1 1 1 1
C5 H6 O +3.406 1 1 1 1 1 1 1
C5 H6 O +4.153 1 36517 1 1 1 1 1
C5 H8 Cl N2 O2 S2 1 1 1 1 1 1 1
C5 H8 Cl2 N O2 1 1 1 1 1 1 1
C5 H8 N O 1 1 1 1 1 1 1
C5 H8 N S 1 1 1 1 1 1 72530
C5 H9 Cl N8 O 1 1 1 1 1 1 1
C5 H9 N2 O 1 1 35004 1 1 1 1
C5 O4 1 1 1 1 1 1 1
C50 H45 N10 O3 1 1 1 1 1 1 1
C50 H53 N6 O2 S2 1 1 1 1 1 1 1
C50 H63 Cl O4 1 1 1 1 1 1 1
C50 H69 Cl O5 1 1 1 1 1 1 1
C50 H76 O8 S4 1 1 1 1 1 1 1
C50 H90 Cl N9 O2 1 1 1 1 1 1 1
C50 H91 N3 O 1 1 1 1 1 1 1
C51 H34 N2 1 1 1 1 1 1 1
C51 H38 N3 1 1 1 1 1 1 1
C51 H49 N9 1 1 1 1 1 1 1
C51 H76 N O9 S 1 1 1 1 1 1 1
C51 H89 N2 O 1 1 8307 1 1 1 1
C52 H52 N10 O 1 1 1 1 1 1 1
C52 H75 N3 O3 1 1 1 1 1 1 1
C52 H98 N 16496 1 1 1 1 1 1
C53 H33 Cl N4 1 1 1 1 1 1 1
C53 H64 N4 O7 S 1 1 1 1 1 1 1
C53 H79 Cl2 N4 1 1 1 1 1 1 1
C55 H24 N12 1 1 1 5103 1 1 1
C55 H51 N3 O3 S 1 1 1 1 1 1 1
C55 H70 N10 O5 S 1 1 1 1 1 1 1
C55 H72 N18 O 1 1 1 1 1 1 1
C56 H72 N O3 S2 1 1 1 1 1 1 1
C56 H73 O9 1 1 1 1 1 1 1
C57 H60 N9 O4 S2 1 1 1 1 1 1 1
C59 H51 N2 O2 1 1 1 1 1 1 1
C6 Cl2 1 1 1 11715 1 1 1
C6 Cl2 N O S5 1 15570 1 1 1 1 1
C6 Cl2 N S4 1 1 1 1 1 1 1
C6 Cl2 O8 S3 1 1 1 1 1 1 1
C6 H Cl N4 O4 1 1 1 1 1 1 1
C6 H Cl2 N4 S5 1 1 1 1 1 1 1
C6 H Cl3 N S5 1 1 1 1 1 1 1
C6 H Cl3 N2 O4 S5 1 1 1 1 1 1 1
C6 H Cl3 N6 O2 S 1 1 1 1 1 1 1
C6 H Cl3 S5 1 1 1 1 1 1 1
C6 H N2 S 1 1 1 1 101938 1 1
C6 H10 N S 1 1 1 1 1 1 1
C6 H10 N7 O 1 1 1 1 174630 1 1
C6 H11 N2 O2 1 1 1 1 1 1 1
C6 H11 N2 O2 +4.212 1 1 1 1 1 1 1
C6 H12 Cl2 N3 1 1 1 1 1 1 1
C6 H12 N2 S 70852 1 1 1 1 1 1
C6 H13 Cl N8 O2 1 1 1 5416 1 1 1
C6 H13 Cl3 N2 O S 1 1 1 1 1 1 1
C6 H13 Cl3 N2 O2 S3 1 1 1 1 1 1 1
C6 H13 N2 O 1 84518 1 1 1 1 1
C6 H13 N2 O3 S 1 1 1 1 1 6384 1
C6 H14 O2 S 1 24742 1 1 1 1 1
C6 H14 O4 +3.357 1 1 1 1 1 1 1
C6 H15 N O3 S 1 1 1 1 1 1 1
C6 H15 N3 O 1 4955752 1 1 1 1 1
C6 H15 N3 O2 1 1 16498 1 1 1 1
C6 H16 N2 O4 1 1 1 1 1 1 1
C6 H17 N7 O3 S 1 1 1 1 1 1 1
C6 H18 Cl N8 1 1 1 1 1 1 1
C6 H18 N6 O4 1 1 1 1 1 1 1
C6 H3 Cl N2 O6 S4 1 1 1 1 1 1 1
C6 H3 Cl2 N O8 1 1 1 1 1 1 1
C6 H4 Cl2 N O3 S3 1 1 1 1 1 1 1
C6 H4 Cl2 N O7 1 1 1 1 1 1 1
C6 H4 N O3 S3 1 1 1 1 8246 1 1
C6 H4 N O8 S 1 1 1 1 1 1 1
C6 H4 N2 O2 1 1 1 1 1 1 1
C6 H4 O S 1 1 1 1 1 1 73937
C6 H5 Cl3 N O2 S5 1 1 1 1 1 1 1
C6 H5 Cl3 O6 1 40167 1 1 1 1 1
C6 H6 Cl2 N2 O2 S3 1 1 1 1 1 1 1
C6 H7 Cl3 S -0.728 1 1 1 1 1 1 1
C6 H7 N2 +1.633 1 1 1 1 1 1 1
C6 H7 N3 1 1 1 1 1 1 27245
C6 H7 N3 S 1 1 1 1 1 1 1
C6 H8 Cl N2 O3 S2 1 1 1 1 1 1 1
C6 N O3 S2 1 1 1 1 37697 1 1
C-6 NBD Ceramide +6.463 64621 1 1 1 1 1 1
C60 H68 N5 O2 S 1 1 1 1 1 1 1
C7 Cl2 N2 O5 S3 1 1 1 43482 1 1 1
C7 Cl2 S4 1 1 1 1 1 23693 1
C7 H Cl3 N3 S5 1 1 1 1 1 1 1
C7 H10 N O2 1 1 1 1 1 1 1
C7 H10 N O5 1 1 1 1 1 1 1
C7 H10 N2 O4 S 1 1 1 1 1 1 1
C7 H10 N4 1 1 1 1 1 1 1
C7 H10 N4 +1.263 1 1 1 1 1 1 1
C7 H11 N2 S 1 1 1 1 1 1 1
C7 H12 N O2 1 1 1 1 1 1 1
C7 H12 N5 O2 1 1 1 1 1 1 9459
C7 H12 N5 O4 1 1 1 1 1 1 1
C7 H13 N3 O2 +1.356 1 1 13281 1 1 1 1
C7 H14 Cl N2 O3 S 1 1 1 1 1 1 12821
C7 H14 N2 S 6665 1 1 1 1 1 1
C7 H14 N6 O3 S 1 1 1 1 1 5599 1
C7 H15 Cl N2 13187 1 1 1 1 1 1
C7 H15 Cl N7 O2 9305 1 1 1 1 1 1
C7 H15 N6 O2 1 1 1 1 1 1 1
C7 H15 N7 O2 1 1 1 1 1 1 1
C7 H16 Cl N4 O3 1 1 1 1 1 1 1
C7 H16 N2 +1.014 1 1 43156 1 1 1 1
C7 H16 N6 O S2 1 1 1 1 1 1 1
C7 H16 O3 S 1 1 1 1 1 1 1
C7 H16 S 1 1 1 1 31748 1 1
C7 H17 N O3 S2 1 1 1 1 1 1 1
C7 H18 Cl N6 S 1 1 1 1 1 1 1
C7 H2 Cl N O3 1 1 1 1 1 1 1
C7 H2 Cl2 N3 O3 S 1 1 1 1 1 1 1
C7 H2 Cl3 S3 1 1 1 1 1 1 1
C7 H2 N3 O3 S -1.6 1 1 1 1 1 1 1
C7 H22 Cl N6 O2 +0.938 1 1 1 1 1 1 1
C7 H22 N6 O4 S 1 1 1 18906 1 1 1
C7 H3 Cl O11 S 1 1 1 1 1 1 1
C7 H3 Cl3 O8 S5 1 1 1 1 1 1 1
C7 H4 O2 S 1 1 1 1 1 1 1
C7 H5 Cl3 N O3 S4 1 1 1 1 1 1 1
C7 H5 Cl3 O5 S5 1 1 1 1 1 1 1
C7 H5 N O3 S2 1 1 1 1 1 1 1
C7 H5 O S2 1 1 1 1 87108 1 1
C7 H7 N 1 1 1 1 1 1 1
C7 H8 Cl2 N2 S5 1 1 1 1 1 1 1
C7 H9 Cl3 O2 S 1 1 1 1 1 1 1
C7 O S5 1 38348 1 1 1 1 1
C7 O5 S 1 1 1 1 1 1 22109
C75 1 1 1 1 1 1 1
C8 H Cl N O7 S5 1 1 1 1 1 1 1
C8 H Cl3 O5 S4 1 1 1 1 1 1 1
C8 H11 N O S 1 1 1 1 1 1 26000
C8 H11 N O3 S 1 1 1 1 1 1 37367
C8 H12 N10 O2 1 1 1 1 1 1 1
C8 H12 O2 1 1 1 1 1 63319 1
C8 H13 N S 1 1 1 1 1 1 1
C8 H13 N5 1 1 1 1 1 1 1
C8 H14 Cl N2 O9 1 1 1 1 1 1 1
C8 H14 Cl N3 1 1 1 1 1 1 1
C8 H15 N S 1 1 1 1 1 1 1
C8 H15 N2 O S 1 1 1 1 1 1 1
C8 H15 N2 S 1 1 20502 1 1 1 1
C8 H15 O5 1 1 1 1 1 1 1
C8 H16 Cl N2 O3 S 1 1 1 1 1 1 13823
C8 H16 N2 O 1 1 1 1 1 1 1
C8 H17 Cl N8 O2 1 1 1 10576 1 1 1
C8 H17 Cl N8 O3 1 1 1 10226 1 1 1
C8 H17 N O3 +5.103 1 1 1 1 1 1 1
C8 H17 N4 O3 1 1 1 1 1 1 1
C8 H18 Cl N4 12368 1 1 1 1 1 1
C8 H18 Cl N8 O 1 1 1 1 1 1 1
C8 H18 Cl2 N3 O4 1 1 1 1 1 1 1
C8 H18 N2 O3 1 1 1 1 1 1 1
C8 H18 N4 S 1 1 1 1 1 1 1
C8 H18 O6 S 1 1 1 9664 1 1 1
C8 H19 N2 S 1 15805 1 1 1 1 1
C8 H19 N3 O S 1 1 1 1 1 1 1
C8 H19 N4 O4 1 1 1 1 1 1 1
C8 H19 N9 O 1 11616 1 1 1 1 1
C8 H2 Cl O2 S5 1 1 1 1 79859 1 1
C8 H2 N O2 1 1 1 1 1 1 1
C8 H2 N O6 S 1 1 1 1 1 1 1
C8 H20 Cl N12 1 1 6974 1 1 1 1
C8 H20 Cl N7 O4 1 1 1 1 1 1 1
C8 H20 N6 O S 1 1 1 1 12028 1 1
C8 H20 N6 O4 1 1 12399 1 1 1 1
C8 H21 Cl N3 S3 1 1 1 1 1 1 1
C8 H21 Cl N9 O 22703 1 1 1 1 1 1
C8 H24 Cl N7 O 1 1 45440 1 1 1 1
C8 H25 N6 O2 S2 1 1 1 1 1 1 1
C8 H25 N9 O3 1 1 1 1 1 1 1
C8 H3 Cl N O4 S 1 1 1 1 1 1 1
C8 H3 Cl3 N O10 S 1 1 1 1 1 57068 1
C8 H3 Cl3 N2 O5 S5 1 1 1 1 1 1 1
C8 H3 Cl3 N5 O3 S2 1 1 1 1 1 1 1
C8 H4 Cl N2 O7 S 1 1 1 1 1 1 1
C8 H4 O12 S2 1 1 1 1 1 1 1
C8 H4 O13 S 1 79582 1 1 1 1 1
C8 H5 Cl3 N2 S5 1 1 1 1 1 1 1
C8 H6 Cl2 N O6 S2 1 1 1 1 1 1 1
C8 H6 N4 O 1 1 1 1 1 1 1
C8 H7 N2 1 84186 1 1 1 1 1
C8 H7 N2 O 1 1 1 1 1 1 1
C8 H7 N3 O 1 1 1 1 1 1 1
C8 H8 Cl2 N O6 S5 1 1 1 1 1 1 1
C8 H8 N3 O3 S3 1 1 1 1 1 1 1
C8 H8 O3 S5 1 1 1 1 1 1 1
C8 H9 Cl N3 O4 S 1 1 1 1 1 1 1
C8 H9 Cl3 N O S4 1 1 1 1 1 1 1
C8 H9 N +1.394 1 1 1 1 1 1 1
C8 H9 N O5 S 1 1 1 1 1 1 1
C8 H9 N4 S 1 1 1 1 1 1 602509
C9 Cl2 O4 S4 1 37800 1 1 1 1 1
C9 Cl3 O2 S5 1 1 14800 1 1 1 1
C9 H Cl N4 29172 1 1 1 1 1 1
C9 H Cl3 N O8 S5 1 1 1 1 1 1 1
C9 H Cl3 O2 S5 1 1 1 1 1 1 1
C9 H N O2 S4 1 1 1 1 1 1 1
C9 H10 Cl N 1 48448 1 1 1 1 1
C9 H10 N O2 S 1 1 1 1 1 1 1
C9 H10 N O2 S5 1 1 1 1 1 1 1
C9 H10 N7 O3 1 1 1 1 1 1 1
C9 H11 N O2 S 1 1 1 1 1 1 1093786
C9 H11 N O3 S 1 1 1 1 1 1 417513
C9 H11 N5 O S 1 1 1 1 1 1 1
C9 H12 1 1 1 1 1 1 1
C9 H12 N3 O6 1 1 1 1 1 1 1
C9 H12 O4 S 1 1 1 1 1 1 1
C9 H13 N2 1 1 1 1 1 1 1
C9 H14 Cl 1 1 30904 1 1 1 1
C9 H14 Cl +3.237 1 1 1 1 1 1 1
C9 H14 N2 O S +3.165 1 1 1 1 1 1 1
C9 H14 N2 O2 1 1 1 1 1 1 53409
C9 H14 N2 O4 1 1 1 1 1 1 1
C9 H14 N7 O 1 1 1 1 1 1 1
C9 H14 O8 1 1 1 19961 1 1 1
C9 H15 N O6 1 1 1 1 1 1 1
C9 H15 N2 1 1 1 5164 1 1 1
C9 H15 N2 O2 1 1 1 1 1 1 1
C9 H15 N2 O2 S 1 1 1 1 1 1 9122
C9 H17 N6 O2 1 1 9079 1 1 1 1
C9 H18 N2 O +0.989 1 1 1 1 1 1 1
C9 H18 N2 O2 1 1 1 1 1 1 1
C9 H18 N3 O S2 1 1 1 1 1 1 1
C9 H18 N3 O7 1 1 1 1 1 1 1
C9 H18 N7 O2 1 1 1 1 16131 1 1
C9 H18 S 1 1 17864 1 1 1 1
C9 H19 N O +8.797 1 1 1 1 1 1 1
C9 H2 Cl N4 O4 S 1 1 1 1 1 1 1
C9 H2 Cl2 O7 S4 1 1 1 1 1 1 1
C9 H2 N2 O5 S -4.701 1 1 1 1 1 1 1
C9 H20 N4 O3 1 14438 1 1 1 1 1
C9 H20 O6 148520 1 1 1 1 1 1
C9 H21 N O4 1 1 5131 1 1 1 1
C9 H21 N O7 1 1 1 1 1 1 1
C9 H21 N2 O3 1 1 1 1 1 1 1
C9 H21 N2 S 6891 1 1 1 1 1 1
C9 H23 N2 O S2 1 1 1 1 1 1 1
C9 H24 N7 O5 1 1 1 1 1 1 1
C9 H26 N10 O 1 1 1 1 1 1 1
C9 H26 N7 S2 1 1 1 1 1 1 1
C9 H27 N9 O3 S 1 1 1 1 1 1 1
C9 H3 1 1 1 1 1 1 18366
C9 H3 Cl O5 1 1 1 1 21539 1 1
C9 H3 Cl2 N4 O4 S 1 1 1 1 1 1 1
C9 H3 Cl3 N O3 S2 1 1 1 1 1 1 1
C9 H4 O3 S3 1 1 1 1 1 1 1
C9 H5 N4 S 1 1 1 1 1 1 1
C9 H5 N5 O S 1 1 1 1 1 1 11547
C9 H6 Cl O3 S5 1 1 1 1 1 1 1
C9 H7 N O5 S 1 1 1 1 1 1 1
C9 H7 N2 1 1 20223 1 1 1 1
C9 H8 Cl2 N3 O5 S 1 1 1 1 1 1 1
C9 H8 Cl2 N3 O5 S -4.407 1 1 1 1 1 1 1
C9 H8 O7 S 1 1 1 1 1 1 1
C9 O7 1 1 1 1 1 1 1
Cadiamine 1 1 1 1 1 1 11341
Cadiamine +5.178 1 1 1 1 21899 1 1
Caffeine +1.14 1 1 1 11074 1 1 1
Caffeoylputrescine 1 1 1 1 1 1 1
Calanolide A 1 1 1 1 1 1 1
Calligonine 1 1 85829 1 1 1 1
Callytriol C +6.516 1 1 1 7879 1 1 1
Calomelanol G 1 57303 1 1 1 1 1
Calomelanol J 1 1 1 1 1 1 8141
Calpeptin 1 1 1 1 1 1 1
Calystegin A3 1 38342 1 1 1 1 1
Camptothecin +13.102 1 1 1 1 1 1 1
Cancentrine 1 1 1 1 1 1 1
Cancentrine -3.346 1 1 1 1 1 1 1
Candletoxin A +9.082 1 1 1 1 32151 1 1
Candoxatrilat 1 1 1 1 1 1 1
Canthin-6-one 1 1 1 1 1 1 1
Canthiumine -6.603 1 1 1 1 1 1 1
Capillartemisin A 1 1 1 1 1 1 1
Capillartemisin B +13.442 1 1 1 7514 1 1 1
Capillartemisin B +3.198 1 1 1 1 1 1 1
Capryloylglycine 1 1 1 1 1 1 1
Capryloylglycine +5.723 1 1 1 1 1 1 1
Capsaicin +3.607 1 1 31930 1 1 1 1
Capsaicin +5.874 12144 1 1 1 1 1 1
Capsianoside I 1 1 1 1 1 1 1
Capsianoside I -6.932 1 1 1 1 1 1 1
Carbadox 1 1 1 1 1 1 1
Carbanolate 16762 1 1 1 1 1 1
Carbendazim 1 1 1 1 1 1 1
Carbestrol 1 1 1 1 1 1 1
Carbidopa +3.325 1 26495 1 1 1 1 1
Carbocyclic Thromboxane A2 1 1 1 1 1 1 1
Carboxynorspermidine 1 18313 1 1 1 1 1
Carboxytolbutamide 1 1 1 1 1 1 1
Cardiogenol C +5.057 1 1 1 1 1 1 1
carisoprodol 1 1 1 1 1 1 1
carisoprodol +3.041 1 1 1 1 1 1 1
Carminomycin 1 1 1 1 1 1 1
Carminomycin +4.407 1 1 1 1 13111 1 1
Carnosic acid 1 10454 1 1 1 1 1
Carolinianine 1 1 15100 1 1 1 1
Carolinianine +6.151 1 1 152794 1 1 1 1
Carolinianine +6.247 1 1 67117 1 1 1 1
Carolinianine +6.301 1 1 30605 1 1 1 1
Carolinianine +6.665 1 1 115803 1 1 1 1
Carolinianine +9.397 1 1 1 1 1 1 1
Carpelastofuran 1 1 1 1 14387 1 1
Carteolol +4.652 1 1 127310 1 1 1 1
Carteolol +4.893 1 1 42649 1 1 1 1
Carteolol +5.291 1 1 35696 1 1 1 1
Carteolol -7.542 1 1 1 1 1 1 1
Cartilagineal -3.944 1 1 1 1 1 1 1
Caryoptin -7.185 1 1 1 1 1 1 1
Caryoptin -9.055 1 1 1 1 1 1 1
Castanospermine +1.393 1 58036 1 1 1 1 1
Castanospermine +3.516 1 1 1 1 1 1 1
Cauloside C 1 1 1 1 1 1 1
Cavinine +3.535 49194 1 1 1 1 1 1
Cavinine +6.967 1 1 1 1 1 1 1
CAY10401 -9.663 1 1 1 1 1 1 1
CAY10444 1 1 35164 1 1 1 1
CAY10449 1 1 1 171945 1 1 1
CAY10485 -1.586 1 1 1 1 1 1 1
CAY10492 1 1 1 1 1 1 8849
CAY10492 +3.984 1 1 1 1 1 1 1
CAY10514 1 1 1 1 1 1 1
CAY10572 1 10978 1 1 1 1 1
CAY10572 +5.284 1 1 1 1 1 1 1
CAY10581 1 1 1 1 1 1 1
CAY10587 1 1 1 1 1 1 1
CAY10587 +3.18 1 1 1 1 1 1 1
CAY10591 1 1 1 1 1 1 1
CAY10594 -6.649 1 1 1 1 1 1 1
CAY10594 -7.168 1 1 1 1 1 1 1
CAY10599 1 1 1 1 1 1 1
CAY10622 +4.118 113087 1 1 1 1 1 1
CAY10622 +4.528 24052 1 1 1 1 1 1
CAY10622 +5.533 1 1 1 1 1 1 1
CAY10625 -4.854 1 1 1 1 1 1 1
CAY10625 -5.152 1 1 1 1 1 1 1
CB3717 1 1 1 1 1 1 1
CCT018159 1 1 1 1 1 1 1
CCT018159 -7.062 1 1 1 1 1 1 1
Ceanothine B -9.06 1 1 1 1 1 1 1
Cefazolin 1 1 1 1 1 1 1
Cefepime 1 1 1 30781 1 1 1
Ceftibuten 1 1 1 1 1 1 1
Cellobiono-1,5-lactone 1 1 1 1 1 1 1
Cephabacin F3 1 1 1 1 1 1 8910
Cephabacin F3 +6.485 1 1 1 1 1 1 27277
Cephabacin F3 -6.422 1 1 1 1 1 1 1
Cephabacin F3 -6.475 1 1 1 1 1 1 1
Cephalosporin C 1 1 1 1 1 1 1
Cer(d18:1/18:1(11Z)) 1 1 1 1 1 1 1
Cer(d18:1/22:0) 1 1 1 1 1 1 1
Cer(d18:1/25:0) 1 1 1 1 1 1 1
Cerrosillin 1 1 1 1 1 1 1
Chaksine 1 1 1 1 1 1 1
Chaksine -6.809 1 1 1 1 1 1 1
Chalcolactone 1 1 1 1 1 1 1
Chamanetin 1 1 1 1 1 1 1
Chamissonolide 1 1 1 27513 1 1 1
Chavicol +10.146 1 1 1 1 1 1 1
Chenodeoxycholic acid 3-sulfate -8.261 1 1 1 1 1 1 1
Chlordiazepoxide 1 1 1 1 21009 1 1
Chlorfensulphide 1 15094 1 1 1 1 1
Chlorflavonin 1 1 1 1 1 1 1
Chlormadinone acetate -10.532 1 1 1 1 1 1 1
Chlormezanone 1 1 1 1 1 1 1
Chloromebuform +8.103 1 1 1 1 1 1 1
Chlorphoxim 1 1 1 1 1 1 1
Chlorquinaldol 1 1 1 1 1 1 1
cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside 1 1 1 1 1 1 1
cholesta-5,7,8(14),22E-tetraen-3-one 1 1 13262 1 1 1 1
Cholic acid glucuronide +6.165 1 1 1 1 1 1 10712
Cholic acid glucuronide +6.723 1 1 1 1 1 1 1
Cholic acid glucuronide +6.954 1 1 1 1 1 1 1
Cholic acid glucuronide +7.728 1 1 1 1 1 1 10437
Cholic acid glucuronide -6.616 1 1 1 1 1 1 1
Choline 1 57894 1 1 1 1 1
Choline sulfate +1.175 1 1 1 1 9812 1 1
Chorismic acid 1 1 1 7190 1 1 1
Chrysanthellin A 1 1 1 1 1 1 130476
CI Acid Orange 20 1 1 1 1 1 1 47790
CI Acid Orange 3 1 1 1 1 1 1 1
CI Acid Orange 3 -3.857 1 1 1 1 1 1 1
CI Pigment Red 3 1 1 1 1 1 1 1
Cichoriin 1 1 1 1 1 1 1
Cichoriin +1.198 17501 1 1 1 1 1 1
Cichoriin +1.365 1 1 1 29307 1 1 1
Cilastatin 1 1 1 7495 1 1 1
Cilazapril 1 1 1 1 1 1 12349
Cilazapril +6.031 1 1 1 19672 1 1 1
Cilazapril +6.283 1 1 1 1 1 1 16554
Cimetidine +1.621 1 1 1 1 1 1 1
Cinchonidinone 1 1 1 1 1 1 40796
Cinchonidinone +6.263 1 1 1 1 1 1 82716
Cinnamaldehyde 1 1 14870 1 1 1 1
Cinnamodial 1 1 1 1 1 1 1
Cinnamodial +5.355 1 1 1 1 1 14104 1
Cinncassiol C1 1 1 1 1 1 1 1
Cinncassiol C1 +4.61 1 1 1 1 1 1 1
Cinncassiol E +4.609 1 1 1 1 1 1 1
Cinobufagin 1 1 1 1 1 1 148222
Cinobufagin +8.272 1 1 1 1 1 1 101852
cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate 1 1 1 1 1 1 1
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene 1 1 1 1 1 1 1
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 1 1 1 1 1 1 1
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate 1 1 1 1 1 1 1
cis-2-Carboxycyclohexyl-acetic acid -1.39 1 1 1 1 1 1 1
cis-2-Carboxycyclohexyl-acetic acid -3.052 1 1 1 1 1 1 1
cis-2-Carboxycyclohexyl-acetic acid -3.314 1 1 1 1 1 1 1
cis-2-Carboxycyclohexyl-acetic acid -4.093 1 1 1 1 1 1 1
cis-2-Carboxycyclohexyl-acetic acid -4.457 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +5.168 108164 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -3.704 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.058 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.245 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.337 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.478 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.7 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.009 1 1 1 1 1 1 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.152 1 1 1 1 1 1 1
cis-5,8,11,14-eicosatetraynoyl ethanolamide 1 1 20661 1 1 1 1
cis-ACCP 1 1 1 1 1 1 1
cis-ACCP +1.333 1 1 1 7378 1 1 1
cis-ACCP -3.372 1 1 1 1 1 1 1
cis-Caryophyllene +10.665 1 1 1 19642 1 1 1
cis-Jasmone 1 1 1 1 1 1 1
Cisplatin 1 1 1 1 1 1 1
cis-stilbene oxide 1 7308 1 1 1 1 1
cis-stilbene oxide +1.62 1 1 1 12940 1 1 1
cis-Zeatin +1.033 1 23071 1 1 1 1 1
cis-Zeatin +3.393 1 1 1 1 1 1 1
Citalopram propionic acid 1 1 1 1 1 1 1
Citalopram-N-Oxide 1 1 1 1 1 1 1
Citalopram-N-Oxide +3.71 1 1 1 1 1 1 8742
clemastine 1 1 1 1 1 1 1
Clitidine 1 1 1 1 1 1 1
Clofazimine -8.446 1 1 1 1 1 1 1
CMP-N-acetylneuraminic acid 1 1 1 1 1 1 1
Cocaine +5.45 1 1 18368 1 1 1 1
Codeine 1 1 1 14361 1 1 1
Coformycin 1 1 1 1 1 1 1
Coformycin +1.13 1 1 1 14884 1 1 1
Coformycin -1.388 1 1 1 1 1 1 1
Coixinden B 1 1 1 1 1 1 1
Confertifolin +5.181 1 114961 1 1 1 1 1
Convalloside 1 1 1 1 1 1 1
Convolamine +7.08 1 1 1 1 1 1 1
Copalliferol B -6.885 1 1 1 1 1 1 1
Coprine 17001 1 1 1 1 1 1
Coproporphyrin I 1 1 1 1 1 1 13102
Coriose 18972 1 1 1 1 1 1
Coronatine 1 1 1 1 1 1 1
Coronene 1 1 1 1 1 1 1
Cortancyl 1 1 1 1 1 1 1
Cortancyl +3.815 49530 1 1 1 1 1 1
Cortisol 21-acetate 1 1 1 1 1 1 1
Cortisol 21-acetate +1.03 1 1 1 1 1 1 1
Cortisone acetate 1 1 1 1 1 1 1
Corymbosin 76734 1 1 1 1 1 1
Corynantheal 1 1 1 1 1 1 1
Corynoline +1.401 1 1 1 1 1 1 1
Corynoline +3.259 1 1 1 1 1 1 1
Corynoline +4.642 1 1 1 1 1 1 1
Cotylenin F 1 1 1 1 1 1 1
Coumarin 1 1 1 1 1 1 1
CP 80633 1 1 1 1 1 1 1
CPA(18:0) 1 1 15548 1 1 1 1
CPA(18:1(9Z)) +6.085 56946 1 1 1 1 1 1
CPA(18:2(9Z,12Z)/0:0) 1 1 1 1 1 1 1
Creatinol-O-Phosphate 34542 1 1 1 1 1 1
Creatinol-O-Phosphate +3.33 71552 1 1 1 1 1 1
Crenatine A -7.335 1 1 1 1 1 1 1
Crossbyanol A 1 1 1 1 1 1 1
Crotanecine +1.107 1 25800 1 1 1 1 1
Crotanecine +3.196 1 1 1 1 1 1 1
Cucurbitacin D 1 1 1 1 1 1 1
Cucurbitacin D -9.012 1 1 1 1 1 1 1
Cucurbitacin F 1 1 1 1 1 1 1
Cyanotriphenylborate +3.352 1 1 1 1 1 1 1
Cybutryne 1 1 1 1 1 1 1
Cyclamin +9.122 1 1 1 1 1 1 49419
Cycleanine +8.24 1 1 1 1 1 1 25006
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione 1 1 1 1 1 1 1
Cyclizine 1 1 1 1 1 1 18839
Cycloheximide +4.036 1 1 1 1 1 1 1
Cyclohexylsulfamate 1 1 1 1 1 1 11185
Cyclohexylsulfamate +1.402 1 1 1 1 1 1 1
Cyclohexylsulfamate -5.676 1 1 1 1 1 1 1
Cycluron +1.63 1 1 90758 1 1 1 1
Cycluron +1.633 1 1 1 1 1 1 1
Cycluron +3.003 1 1 1 1 1 1 1
Cymarin -7.415 1 1 1 1 1 1 1
Cymather aldehyde methyl ester +5.223 1 1 1 1 1 1 1
Cymather aldehyde methyl ester +6.069 1 1 1 1 1 1 1
Cymather aldehyde methyl ester +7.562 1 1 1 1 1 1 1
Cymoxanil 1 1 1 1 1 1 1
Cymoxanil +3.331 1 1 1 1 1 1 7548
Cynometrine 1 1 1 66074 1 1 1
Cyometrinil 1 1 1 1 1 1 27472
Cys Ala Val 1 66013 1 1 1 1 1
Cys Ala Val +3.575 1 1 1 1 1 1 1
Cys Cys Trp 1 1 1 1 1 1 1
Cys Gly Asn 1 1 1 1 1 1 1
Cys His Gly 1 1 1 1 1 1 1
Cys Lys His -4.942 1 1 1 1 1 1 1
Cys Lys His -6.286 1 1 1 1 1 1 1
Cys Phe Ala 1 1 15312 1 1 1 1
Cys Phe Ile +1.07 1 1 1 1 1 1 1
Cys Ser Ser 1 1 1 1 1 1 18321
Cys Thr Met 1 1 1 1 1 1 62858
Cys Trp Ala 1 10243 1 1 1 1 1
Cytosine +1.022 1 1 1 1 1 1 11253
D-(+)-Neopterin 1 12212 1 1 1 1 1
D-(+)-Neopterin -1.386 1 1 1 1 1 1 1
D-(+)-Neopterin -7.167 1 1 1 1 1 1 1
DAHP 1 1 1 1 1 1 1
Dalpalatin 1 1 1 1 1 1 1
DAPT 1 1 1 1 1 1 1
Darlingine +1.395 1 1 1 1 1 1 1
Darlingine +3.849 1 1 1 1 1 1 1
Dauricine 1 1 1 1 1 1 14453
Dauricine +8.084 1 1 1 1 1 1 14888
Dauricine +8.43 1 1 1 1 1 1 13176
Davidigenin 1 1 1 1 1 1 1
Davidigenin -7.777 1 1 1 1 1 1 1
d-Dethiobiotin +2.931 1 1 1 1 49226 1 1
d-Dethiobiotin +3.954 1 1 1 1 1 1 1
Deaminohydroxyblasticidin S 1 1 1 1 1 1 11081
Debromoaplysiatoxin -7.816 1 1 1 1 1 1 1
Decanoyl m-Nitroaniline +4.687 1 1 20111 1 1 1 1
Decanoyl m-Nitroaniline +5.045 1 1 1 1 1 1 1
decoquinate 1 1 24816 1 1 1 1
Decoside -6.619 1 1 1 1 1 1 1
Decoside -6.717 1 1 1 1 1 1 1
Decoside -8.338 1 1 1 1 1 1 1
Deethylatrazine 1 1 1 1 1 1 1
Deethylatrazine -4.721 1 1 1 1 1 1 1
Deethylatrazine -4.951 1 1 1 1 1 1 1
Dehydroandrosterone 8504 1 1 1 1 1 1
Dehydrocycloxanthohumol hydrate 1 1 1 12194 1 1 1
Dehydrodolineone 1 1 1 1 1 1 1
Dehydrofalcarinol 407574 1 1 1 1 1 1
Dehydrofalcarinone 1 1 1 1 1 1 1
Dehydroisoandrosterone 3-glucuronide 1 1 1 1 1 1 1
Dehydrongaione 1 1 1 1 1 1 1
Dehydronimodipine 1 1 1 1 1 1 1
Dehydrotoxicarol 1 1 1 1 1 1 1
Deidaclin 1 1 1 1 1 1 1
Deisopropylhydroxyatrazine 1 1 1 1 1 1 19064
Delcorine 1 1 1 1 1 1 1
Delphinidin 3-(2''-galloylgalactoside) 1 1 1 1 1 1 1
Demethylazelastine 1 1 1 1 1 1 1
Deoxy-5-methylcytidylate 1 1 1 1 1 1 1
Deoxyanisatin 1 1 1 1 1 1 1
Deoxyanisatin +5.052 1 1 1 1 1 1 1
Deoxycytidine 1 1 1 1 1 1 1
Deoxycytosine 1 1 1 1 1 1 1
Deoxylapachol 1 1 1 1 1 1 1
Depdecin +3.59 1 1 1 1 1 1 1
Desacetylcolchicine 1 1 1 1 1 1 1
Desacetylcolchicine +5.305 1 1 1 1 1 1 1
Desacetylvinblastine 1 1 1 1 1 1 1
Descarboethoxyloratadine 1 1 1 1 1 1 1
Desethylchloroquine 1 1 1 1 1 1 1
desethyletomidate +4.548 1 26554 1 1 1 1 1
Desethyl-N-acetylprocainamide +1.306 1 1 1 1 1 1 1
Desglucomusennin 29090 1 1 1 1 1 1
Desmethyl BMPN-benzoic acid glucuronide 1 1 1 1 1 1 1
Desmethyldescarbamoylnovobiocin +5.028 28902 1 1 1 1 1 1
Desmethyldescarbamoylnovobiocin -7.791 1 1 1 1 1 1 1
Desmethyldeschlorobenzoyl Indomethacin +3.463 1 5949 1 1 1 1 1
Desmethylnaproxen-6-O-sulfate 1 1 1 1 1 1 1
Desmethylnizatidine 1 1 1 1 1 1 1
desmethylnortriptyline glucuronide -11.437 1 1 1 1 1 1 1
Desmethylpirenzepine +3.517 1 1 1 1 1 1 1
Desmethylpirenzepine +4.014 1 1 1 1 1 1 1
Desmethylpirenzepine +4.692 16213 1 1 1 1 1 1
Desmethylpirenzepine +6.45 1 1 1 1 1 1 39340
Desmethylsufentanil -3.997 1 1 1 1 1 1 1
Desmethylsufentanil -4.32 1 1 1 1 1 1 1
Desmethyltrimeprazine 1 1 1 1 1 1 1
Desmethyltrimeprazine +1.392 1 1 1 1 1 1 1
Desmethyltrimipramine glucuronide 26103 1 1 1 1 1 1
Desmethyltrimipramine glucuronide -6.806 1 1 1 1 1 1 1
Desmethyltrimipramine glucuronide -6.903 1 1 1 1 1 1 1
Desmetryn 1 1 1 1 1 1 1
Desomorphine +1.398 1 1 1 1 1 1 1
Desomorphine +4.215 1 1 1 1 1 1 1
dexbrompheniramine 1 1 1 1 1 1 1
dexbrompheniramine -1.06 1 1 1 1 1 1 1
Dexmedetomidine 1 1 1 1 1 1 1
Dexnorfenfluramine +3.889 1 1 1 1 1 1 1
Dextromethorphan +3.327 1 1 28050 1 1 1 1
Dextrorphan sulfate 1 1 1 1 1 1 1
D-Fructofuranose 1,2':2,3'-dianhydride -1.038 1 1 1 1 1 1 1
D-Fructofuranose 1,2':2,3'-dianhydride -1.056 1 1 1 1 1 1 1
D-Fuconate 1 1 1 1 1 1 1
DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1 1 1 1 1 1 1
D-Gal ? 1-6D-Gal ? 1-6D-Glucose 1 1 1 1 1 1 1
D-Glucosamine 1-phosphate 1 1 1 1 10031 1 1
D-Glucose oxime 1 1 1 1 1 1 51685
D-Glucosyldihydrosphingosine +14.052 1 1 1 1 1 1 1
D-Glutamine +0.929 1 256976 1 1 1 1 1
DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 1 1 8896 1 1 1 1
Di(2-ethylhexyl) adipate +14.086 1 1 1 1 1 1 1
Diacetyl +1.386 1 1 406072 1 1 1 1
Diacetylaminoazotoluene 1 1 1 1 1 1 1
Diallyl Trisulfide 1 1 1 1 1 1 1
Diamidafos 1 5005 1 1 1 1 1
Dibekacin +6.326 1 1 1 1 1 1 1
Dibenz[c,h]acridine 1 1 1 1 1 1 29617
Dibenz[c,h]acridine +4.518 1 1 1 1 1 1 22374
Dibutyl succinate 1 1 1 1 1 1 1
Dichlormid 1 1 1 1 1 1 1
Dicyclohexyl phthalate +3.646 1 1 1 6028 1 1 1
Dicyclohexyl phthalate -4.953 1 1 1 1 1 1 1
Didanosine +1.013 1 1 1 1 1 1 1
Didecyldimethylammonium 1 1 1 1 1 1 1
Di-demethylcitalopram +3.652 1 1 1 1 1 1 1
Didesmethylpheniramine 1 1 1 15761 1 1 1
Didesmethylpheniramine +2.198 1 1 1 18432 1 1 1
Didesmethyltrimeprazine 1 1 1 1 1 1 1
Didrovaltratum 1 1 1 1 1 1 1
Dienestrol 1 1 1 1 1 1 1
Dienestrol +3.828 1 15570 1 1 1 1 1
Diethofencarb 1 1 1 1 1 1 1
Diethofencarb +1.165 1 1 1 1 1 1 1
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +1.021 1 1 1 1 1 1 1
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +2.999 1 1 1 1 1 1 1
Diethyl Oxalpropionate +3.306 1 1 1 1 1 1 1
Diethyl Oxalpropionate +3.466 1 1 17937 1 1 1 1
Diethyl Oxalpropionate -3.622 1 1 1 1 1 1 1
Diethyl Oxalpropionate -4.076 1 1 1 1 1 1 1
Diethylcarbamazine +4.906 1 1 1 1 1 1 1
Diethylene glycol +1.626 1 1 1 21963 1 1 1
Diethylene glycol +1.648 179534 1 1 1 1 1 1
diflorasone diacetate 1 1 1 1 1 1 1
Diflubenzuron -4.108 1 1 1 1 1 1 1
digitogenin -9.965 1 1 1 1 1 1 1
digitonin 1 1 1 1 1 1 9869
Digitoxic acid 1 1 1 1 1 1 1
Digitoxigenin 1 1 1 1 1 1 1
Digoxigenin bisdigitoxoside 1 1 1 1 1 1 1
Digoxigenin bisdigitoxoside -8.157 1 1 1 1 1 1 1
Dihomomethionine 1 1 1 1 1 1 1
Dihomomethionine +2.32 1 1 1 1 1 1 1
Dihydro-7-Desacetyldeoxygedunin 1 1 1 1 1 1 1
Dihydroaceanthrylene +1.363 1 1 35095 1 1 1 1
Dihydrocelastrol -9.057 1 1 1 1 1 1 1
Dihydrogambogic Acid 1 1 1 1 1 1 1
Dihydrojasmonic Acid, Methyl Ester 1 1 1 1 1 1 1
Dihydrojasmonic Acid, Methyl Ester +6.237 1 1 1 1 1 1 1
Dihydrolevobunolol +9.358 1 1 1 1 1 1 1
Dihydromikanolide 1 1 1 1 1 1 1
Dihydrotetrabenazine 1 1 1 1 1 1 1
Dihydroxycarteolol M2 +3.293 47846 1 1 1 1 1 1
Dihydroxymelphalan 1 1 1 1 1 1 1
Dihydroxymelphalan +3.331 1 1 1 1 1 1 1
Dihydrozeatin riboside +1.221 1 1 1 1 1 1 1
Diisobutyl phthalate +1.013 1 1 1 1 1 1 1
Diisobutyl phthalate +12.048 1 1 1 1 1 1 1
Diisopropyl sulfate 1 1 1 1 1 1 1
Diisopropyl sulfate -3.178 1 1 1 1 1 1 1
Dikegulac +2.981 1 39636 1 1 1 1 1
Dikegulac +3.476 1 13627 1 1 1 1 1
Dikegulac +3.815 1 1 1 1 1 1 1
Dimepiperate +1.623 1 20974 1 1 1 1 1
Dimepiperate +3.186 1 1 1 1 1 1 1
Dimethachlor +5.565 1 1 1 1 1 1 1
Dimethametryn 16159 1 1 1 1 1 1
Dimethoxane +1.395 1 1 1 1 1 1 1
Dimethoxane -5.862 1 1 1 1 1 1 1
Dimethyl sulfone 1 1 1 1 1 1 1
Dimethylaminoethyl reserpilinate +5.481 1 1 1 1 1 1 1
Dimethylaminoethyl reserpilinate +9.182 1 1 1 1 1 1 11998
Dimethylaminoethyl reserpilinate -3.413 1 1 1 1 1 1 1
Dimethylenetriurea 1 1 1 1 1 1 13408
dIMP 1 1 1 1 1 1 1
Di-n-hexyl phthalate 1 1 1 1 1 1 1
Di-n-hexyl phthalate -9.634 1 1 1 1 1 1 1
Dinobuton 1 1 1 1 1 1 1
Dinoflagellate luciferin +6.824 1 1 1 1 1 1 35967
Dinoflagellate luciferin +6.978 1 1 1 1 1 1 32660
Dinoflagellate luciferin +9.224 1 1 1 1 1 1 8961
Dinoflagellate luciferin -6.9 1 1 1 1 1 1 1
Di-n-propylphthalate +1.005 1 1 23012 1 1 1 1
Dioscin 1 1 1 1 1 1 1
Dioxacarb +4.915 1 1 1 1 1 93005 1
Diphenoxylic acid(DPA) 86605 1 1 1 1 1 1
Diphenylphosphine Acid 1 1 1 1 1 1 1
Diphenylphosphine isopropyl ester 1 1 1 1 1 1 1
Dipyrocetyl 1 1 1 1 1 5633 1
Discadenine 1 1 1 1 1 1 1
Discadenine +4.283 1 1 16432 1 1 1 1
Disinomenine 1 1 1 1 1 1 6459
Disinomenine +6.344 1 1 1 1 1 1 1
Disperse Blue 1 +3.152 1 1 1 1 1 1 1
Disperse Blue 1 +4.783 1 1 1 11051 1 1 1
Distemonanthin 1 1 1 1 1 1 1
Disul 1 1 1 1 1 1 1
Diterpenoid EF-D +7.712 1 1 1 1 24748 1 1
Diterpenoid EF-D +8.957 1 1 1 1 18687 1 1
Diterpenoid EF-D -8.45 1 1 1 1 1 1 1
Diterpenoid EF-D -9.007 1 1 1 1 1 1 1
Dithianon 1 1 1 1 1 1 1
Diuron 1 1 1 1 1 1 1
Diuron -0.961 1 1 1 1 1 1 1
Divinylchlorophyll a +12.503 1 1 1 1 1 1 1
DL-8-hydroxy stearic acid +13.439 1 1 1 1 1 5850 1
DL-Methionine sulfoxide +1.398 1 1 24777 1 1 1 1
D-Lombricine 1 1 1 1 1 1 1
DMPO +3.407 1 1 22687 1 1 1 1
DMXB-A +4.209 1 1 1 1 1 1 1
Docosahexaenoyl Glycine 1 1 1 1 1 1 1
Dodeca-2(e),4(e)-dienoic acid isobutylamide 1 1 1 1 1 1 1
Dodeca-2(e),4(e)-dienoic acid isobutylamide +8.194 1 1 1 1 1 1 1
Doisynoestrol +6.132 1 1 1 1 29997 1 1
Doisynoestrol +6.63 1 1 1 1 18573 1 1
Doisynoestrol +6.968 1 1 1 1 9892 1 1
Dolasetron 1 1 6995 1 1 1 1
dolichodial 1 1 1 1 1 1 1
Dolichyl b-D-glucosyl phosphate -10.616 1 1 1 1 1 1 1
Dolichyl diphosphate 1 1 1 1 1 1 1
dolichyl D-xylosyl phosphates +12.33 1 1 1 1 1 1 1
Domoic acid 1 10059 1 1 1 1 1
Dopamine 3-O-sulfate 1 1 8021 1 1 1 1
Dopamine quinone 1 1 1 1 1 1 1
Dopamine quinone +1.625 1 1 1 1 1 1 1
Dorzolamide 1 1 1 1 1 1 1
Dorzolamide -4.452 1 1 1 1 1 1 1
Dothistromin -4.458 1 1 1 1 1 1 1
Doxapram 9915 1 1 1 1 1 1
Doxapram -10.004 1 1 1 1 1 1 1
Doxepin +5.049 1 1 1 1 1 1 198377
D-Pantethine 1 1 1 1 5814 1 1
D-Phenyllactic acid +1.635 1 1 1 1 1 1 1
DPPP 1 1 1 1 1 1 1
DPPP -3.193 1 1 1 1 1 1 1
D-Thevetose +1.554 1 1 1 1 1 1 1
dTMP 1 1 1 1 1 1 1
D-Urobilin 1 1 1 1 1 1 1
dXTP 1 1 1 1 1 1 1
Dyphylline +1.191 1 1 1 1 1 1 1
Echitovenine -7.5 1 1 1 1 1 1 1
Ecklonialactone A 1 1 1 1 1 1 1
Ecklonialactone A +4.672 1 1 1 1 1 1 1
Ectocarpen 1 1 1 1 1 1 1
edetate -0.961 1 1 1 1 1 1 1
Eicosapentaenoic Acid ethyl ester 1 1 1 1 1 1 1
Elaeokanine C +5.514 1 1 11888 1 1 1 1
Elaeokanine C +7.209 1 1 1 1 1 1 1
Elatin(flavonoid) 1 1 1 1 1 1 1
Enantiomultijugin 1 1 1 1 1 1 1
Endomorphin-1 1 1 1 1 1 1 23869
Endothal -1.386 1 1 1 1 1 1 1
Endothal -1.388 1 1 1 1 1 1 1
Endothal -1.617 1 1 1 1 1 1 1
Endothal -4.026 1 1 1 1 1 1 1
Enicoflavine +1.622 1 1 1 1 1 1 1
Enicoflavine +1.666 1 1 1 1 1 1 1
ent-8-epi-15-D2c-IsoP 1 1 1 1 1 1 1
Entacapone 1 1 1 1 1 1 1
ent-Corey PG-Lactone Diol 1 1 1 1 1 1 1
ent-Corey PG-Lactone Diol +5.711 1 16213 1 1 1 1 1
ent-Epifisetinidol-4beta-ol 1 1 1 1 1 1 1
ent-Epifisetinidol-4beta-ol -5.232 1 1 1 1 1 1 1
EPA 1 1 1 1 1 1 1
Ephedroxane 1 1 1 1 1 1 1
Epibatidine +1.186 1 1 1 1 1 1 1
Epibatidine +3.444 1 1 1 1 1 1 1
Epibatidine +5.808 1 1 1 1 9236 1 1
Epigallocatechin 3-O-p-coumarate 1 1 1 1 1 1 1
Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester 1 1 1 1 1 1 1
Epinine 1 1 1 1 1 1 18449
Epithienamycin B 1 1 1 1 1 1 173825
Epithienamycin D 1 1 1 1 1 1 1
epi-Tulipinolide diepoxide 1 1 1 1 1 1 1
epi-Tulipinolide diepoxide +4.98 1 1 1 1 1 1 1
epi-Tulipinolide diepoxide +6.958 1 1 1 1 1 1 1
Epothilone A 1 1 1 1 1 1 1
Epoxycandidone 1 1 1 1 1 1 1
Equilin sulfate 1 1 1 1 1 1 1
Equilin sulfate +1.336 1 1 1 1 1 1 1
Equilin sulfate +1.629 1 1 1 1 1 1 1
Equilin sulfate -1.064 1 1 1 1 1 1 1
Ergine 1 1 1 1 1 1 1
Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)- 1 1 1 1 1 1 1
Erioflorin methacrylate +1.39 1 7386 1 1 1 1 1
Erioflorin methacrylate +1.618 1 1 1 1 1 1 1
Erioflorin methacrylate -6.391 1 1 1 1 1 1 1
Erioflorin methacrylate -7.404 1 1 1 1 1 1 1
Eriosemaone C 1 1 1 1 1 1 1
Erosnin 1 1 1 1 1 1 1
Erosone -1.384 1 1 1 1 1 1 1
Erosone -1.607 1 1 1 1 1 1 1
Erosone -1.612 1 1 1 1 1 1 1
Eruberin C 1 1 1 1 1 1 1
Erybraedin E 1 1 1 52247 1 1 1
Erythroxanthin sulfate 1 1 1 1 1 1 1
Eseridine 1 1 1 1 1 1 1
Esmolol 1 1 1 1 1 1 1
Esprocarb 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.333 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.682 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.966 1 1 1 1 1 1 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +9.992 1 1 1 1 1 1 1
Estradiol acetate 1 1 1 1 1 1 1
Estradiol-17-phenylpropionate 1 1 1 1 1 1 1
Estradiol-17-phenylpropionate +9.99 1 1 1 1 1 1 1
Estramustine phosphate 1 1 1 1 1 1 1
Estriol Methyl Ether +3.882 1 1 1 1 1 1 1
estrone 3-sulfate 1 1 1 1 1 1 1
Etacelasil 1 1 1 1 1 1 1
Ethacrynic acid M1 1 1 1 1 1 1 1
Ethacrynic acid M1 -6.495 1 1 1 1 1 1 1
Ethadione +1.394 1 1 1 1 1 1 1
Ethadione +2.143 1 8188 1 1 1 1 1
Ethambutol 1 1 1 1 1 1 1
Ethidimuron 1 1 1 1 1 1 1
Ethionamide 1 1 1 1 1 1 1
Ethirimol 1 1 1 1 1 1 1
Ethirimol +0.936 1 1 1 1 21060 1 1
Ethopropazine +3.226 1 1 1 1 1 1 1
Ethopropazine +3.655 1 1 1 1 1 1 1
Ethosuximide 1 1 1 1 1 1 1
Ethoxyquin 1 1 83271 1 1 1 1
Ethoxyquin +3.666 1 1 19765 1 1 1 1
Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate 1 1 1 20985 1 1 1
Ethyl 3-(N-butylacetamido)propionate +3.328 1 1 1 1 1 1 1
Ethyl 3-(N-butylacetamido)propionate +3.631 42912 1 1 1 1 1 1
Ethyl isobutyl ketone -6.946 1 1 1 1 1 1 1
Ethyl methanesulfonate 1 1 1 1 1 1 1
Ethyl phenothiazine-2-carbamate 1 1 1 1 1 1 1
Ethyl syringate +5.005 1 1 1 1 1 1 1
Ethyl-imidazole carboxylate +1.708 1 25352 1 1 1 1 1
Ethyl-L-NIO +1.399 1 1 18089 1 1 1 1
Ethyl-p-coumarate +5.081 1 1 1 1 1 1 1
Euchretin A 1 1 1 1 1 1 1
Euchretin B 1 1 1 1 1 1 1
Euphornin -6.55 1 1 1 1 1 1 1
Euphornin -7.081 1 1 1 1 1 1 1
Euxanthone -6.659 1 1 1 1 1 1 1
Evadol +0.93 1 1 21811 1 1 1 1
Evadol +3.74 1 1 1 1 1 1 1
Evadol +7.802 1 1 1 1 1 1 1
Evasterioside A 1 1 1 1 1 1 1
Evasterioside C 1 1 1 1 11965 1 1
Evasterioside E 1 1 1 1 1 1 1
F4-Neuroprostane (7-series) +7.082 1 1 1 1 1 1 6745
Fabianine 1 1 1 1 1 1 1
Fagomine +1.611 1 1 1 1 1 1 1
Famciclovir +1.622 1 1 1 1 1 1 1
Famciclovir +3.053 1 1 1 1 1 1 1
Famciclovir +7.872 1 1 1 1 1 1 1
Farfugin A +3.318 35737 1 1 1 1 1 1
Farnesyl Thiosalicylic Acid 1 1 1 1 1 1 1
Farnesyl Thiosalicylic Acid +0.95 1 1 1 1 1 1 11970
Fasoracetam 1 1 1 1 1 1 1
Fasoracetam +1.398 1 1 1 1 1 1 1
Fasoracetam +3.599 1 1 1 1 1 1 1
Fasoracetam +3.893 1 1 1 1 1 1 1
Felbamate monocarboxylate -3.113 1 1 1 1 1 1 1
Fenamisal 1 1 1 1 1 1 1
Fenbufen 1 1 1 1 1 1 1
Fenbufen +1.237 1 1 1 1 1 1 1
Fenclorim 1 1 1 1 1 1 1
Fenofibrate 1 1 1 1 1 1 1
Fenothiocarb 1 1 1 1 1 1 1
Fenothiocarb sulfoxide 1 1 1 1 1 1 1
Fenpropathrin 1 1 1 1 1 1 1
Fenuron 1 1 1 1 1 1 26074
Fenuron +3.262 1 43726 1 1 1 1 1
Fenuron +5.245 1 1 1 1 1 1 33244
Ferimzone +4.844 1 1 1 1 1 31621 1
Feruloylputrescine +3.099 1 1 1 1 1 1 1
Feruloylputrescine +3.663 1 1 1 1 1 1 1
Feruloylputrescine +6.213 1 1 1 1 1 1 1
F-Honaucin A 1 1 1 1 1 1 1
F-Honaucin A +3.178 1 8293 1 1 1 1 1
F-Honaucin A -0.951 1 1 1 1 1 1 1
Filicin +6.9 1 1 1 1 1 1 12769
FIPI 1 17848 1 1 1 1 1
FK-409 +1.29 1 1 7094 1 1 1 1
Flavokawin A +6.652 1 1 1 1 1 1 1
Flavoxate 1 1 1 1 1 1 1
Flavoxate +3.421 1 1 6671 1 1 1 1
Fleroxacin 30877 1 1 1 1 1 1
Flindersine 1 1 1 1 1 1 36991
Flindersine +1.614 1 1 1 1 1 1 1
Flindersine +3.88 1 1 1 1 1 1 56617
Fluacrypyrim 24877 1 1 1 1 1 1
Fludrocortisone acetate 1 1 1 1 1 1 1
Fluenetil 1 1 1 1 1 1 1
flumethasone pivalate 1 1 1 1 1 1 1
flumethasone pivalate +6.615 66673 1 1 1 1 1 1
flumethasone pivalate -6.117 1 1 1 1 1 1 1
Flunarizine 4-oxide 1 1 1 1 1 1 13922
Fluoroureidopropionic acid 1 1 1 1 1 1 1
Fluoxetine 1 18378 1 1 1 1 1
Flupenthixol sulfoxide 1 1 1 1 1 1 1
Flupenthixol sulfoxide +3.418 1 1 1 1 1 1 1
Flupenthixol sulfoxide +8.489 1 1 1 1 1 1 1
Flupenthixol-O-glucuronide 1 1 1 1 1 1 1
Fluperlapine 1 1 1 1 1 1 1
Fluphenazine 1 1 1 1 1 1 1
Fluprostenol methyl ester 1 1 1 1 1 1 1
Fluprostenol methyl ester -7.649 1 1 1 1 1 1 1
Flurazepam 1 1 1 1 1 1 1
Flusilazole 1 1 1 1 1 1 1
Fonofos -0.964 1 1 1 1 1 1 1
Formimino-L-glutamic acid 1 1 1 1 1 1 1
Formimino-L-glutamic acid -1.294 1 1 1 1 1 1 1
Formylisoglutamine 1 14962 1 1 1 1 1
Fridamycin E 1 1 1 1 1 1 1
Fructoselysine 1 21859 1 1 1 1 1
Fuberidazole +3.83 105389 1 1 1 1 1 1
Fulvine 1 1 1 1 1 1 1
Fulvine +4.112 1 1 1 1 1 1 1
Fulvine -5.731 1 1 1 1 1 1 1
Fulvinervin B +1.395 1 1 1 78814 1 1 1
Fulvinervin B +1.617 1 1 1 46686 1 1 1
Funtumine 1 1 1 1 1 1 1
Furafylline +2.611 1 1 1 1 1 1 1
Furafylline +3.194 1 1 1 1 1 1 1
Furafylline -1.618 1 1 1 1 1 1 1
Furano[2'',3'':6,7]aurone 1 1 1 1 1 1 1
Furanodiene 1 1 1 1 1 1 1
Furanodienone 1 1 1 1 1 1 1
Furathiocarb 1 1 1 1 1 1 7808
Furfural diethyl acetal 1 1 1 1 1 1 1
Furfural diethyl acetal +1.388 1 1 1 1 1 1 1
Furfural diethyl acetal +4.964 24293 1 1 1 1 1 1
Furfural diethyl acetal +5.075 31684 1 1 1 1 1 1
Furfural diethyl acetal -4.46 1 1 1 1 1 1 1
Furfural diethyl acetal -4.578 1 1 1 1 1 1 1
Furfural diethyl acetal -5.27 1 1 1 1 1 1 1
Furmecyclox +4.057 32556 1 1 1 1 1 1
Furmecyclox +5.825 1 1 1 1 1 1 1
Fursultiamine 1 1 1 1 1 1 16617
Fursultiamine +1.623 1 1 1 1 1 1 1
Fursultiamine +3.613 1 1 1 1 1 1 7163
Fursultiamine -3.415 1 1 1 1 1 1 1
Fusicoccin H 1 1 1 1 1 1 1
Fusicoccin H -6.86 1 1 1 1 1 1 1
Gabaculine +1.222 1 1 6691 1 1 1 1
Gabaculine -2.993 1 1 1 1 1 1 1
Gabapentin +5.569 1 1 1 1 1 1 1
Gal?1-4GlcNAc?-Sp 1 1 1 1 1 1 1
Galabiosylceramide (d18:1/12:0) 1 1 1 1 1 1 1
Galactose-beta-1,4-xylose 1 1 1 1 1 1 1
Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0) 1 1 1 1 1 1 1
Galbeta-Cer(d18:1/16:0) 1 1 1 1 1 1 1
Gallocatechin-4beta-ol 1 1 1 1 1 1 1
GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp 1 1 1 1 1 1 1
Gambieric acid B 1 1 1 1 1 1 1
Gardoside 1 1 1 1 1 1 1
Gardoside -3.683 1 1 1 1 1 1 1
Gatifloxacin 1 1 1 1 1 1 1
Gatifloxacin +1.633 1 1 1 1 1 1 1
Gelsemicine +4.235 42969 1 1 1 1 1 1
Gelsemicine -7.107 1 1 1 1 1 1 1
Gemfibrozil, metabolite II 1 1 1 1 1 1 1
Gemfibrozil, metabolite II +5.396 1 1 1 1 1 1 1
Gemfibrozil, metabolite II +6.588 1 1 1 1 1 1 1
Gemifloxacin 1 1 1 1 1 1 1
Genipin 1-beta-gentiobioside 1 1 1 1 1 1 1
Gentamicin 1 1 1 1 77787 1 1
Gentamicin C1a +4.741 17137 1 1 1 1 1 1
Gentamicin X2 -9.657 1 1 1 1 1 1 1
Gentisein 1 1 1 1 1 1 1
geodisterol-O-sulfite 1 1 1 1 1 1 1
Geranylhydroquinone 1 1 1 1 1 1 1
Geranylhydroquinone +1.4 1 1 1 1 1 1 1
Geranylhydroquinone +1.629 1 9941 1 1 1 1 1
gibberellin A2 O-beta-D-glucoside 1 1 1 1 1 1 1
Gibberellin A36 1 1 1 1 1 1 1
Gibberellin A8 1 1 1 1 1 1 1
Gibberellin A9 1 1 1 1 9277 1 1
Gibberellin A9 +6.134 1 1 1 1 48670 1 1
Gingerdione 1 1 1 1 1 1 1
Gingerdione +11.415 1 1 1 14213 1 1 1
Glabrescione B 1 1 1 1 1 1 1
Glaucolide B 1 1 1 1 1 1 1
GlcCer(d18:2/20:0) 1 1 1 1 1 1 1
Gln Asn His 1 1 1 1 1 1 1
Gln Gln Ile 1 1 1 1 1 1 1
Gln Gln Trp +3.096 1 1 1 1 1 1 1
Gln Gln Trp -10.265 1 1 1 1 1 1 1
Gln Glu Phe 74984 1 1 1 1 1 1
Gln Glu Phe +4.445 30494 1 1 1 1 1 1
Gln Pro Ala -3.047 1 1 1 1 1 1 1
Gln Pro Gln 1 1 1 1 1 1 1
Gln Pro Pro +3.295 1 1 1 1 1 1 1
Gln Ser Asp 1 1 1 1 87720 1 1
Gln Trp Trp 1 1 1 1 1 1 1
Gln Trp Trp +6.89 1 1 1 1 1 1 1
Gln Trp Trp +7.277 1 1 1 1 1 1 1
Gln Tyr Asn 1 1 1 1 1 1 1
Gln Val Asp 1 1 1 1 1 1 1
Gln Val Asp +4.354 1 1 1 1 1 1 1
Gloriosine 1 1 1 1 1 1 1
Gloriosine +1.633 1 1 1 1 1 1 1
Glu Ala Asn 1 1 1 1 1 1 1
Glu Cys Met 1 1 1 5367 1 1 1
Glu Cys Met +3.784 1 1 1 13598 1 1 1
Glu Glu Thr 1 1 1 1 1 1 1
Glu His Glu 1 1 1 1 1 1 1
Glu His Pro 1 1 1 1 1 1 1
Glu Ile +1.673 1 1 1 1 1 1 1
Glu Ile +1.745 1 1 1 1 1 1 1
Glu Ile Ala 1 1 1 1 1 1 1
Glu Ile Ala -3.482 1 1 1 1 1 1 1
Glu Ile Ala -3.607 1 1 1 1 1 1 1
Glu Leu Gly 1 1 1 1 1 1 1
Glu Lys Arg 1 1 1 1 1 1 14886
Glu Lys Asp 1 1 1 1 9705 1 1
Glu Phe Ala 1 1 1 1 1 1 1
Glu Phe Asn 1 1 1 1 1 1 1
Glu Phe Tyr 7079 1 1 1 1 1 1
Glu Pro Val 1 1 1 1 1 1 1
Glu Ser Phe 1 1 1 1 1 1 1
Glu Val Asp 1 1 1 1 1 1 1
Glu Val Pro 1 1 1 1 1 1 1
Glucoheptonic acid 1 1 1 1 1 1 1
Glucosyloxyanthraquinone 1 1 1 1 1 1 1
Glucovanillin 1 1 1 1 1 1 1
Glu-P-1 +1.636 1 1 58243 1 1 1 1
Glu-P-1 +3.798 1 1 1 1 1 1 1
Glu-P-1 +5.666 36898 1 1 1 1 1 1
Glu-P-2 1 1 1 1 1 1 1
Glu-P-2 +3.679 1 8141 1 1 1 1 1
Glu-P-2 +4.415 1 1 1 1 1 1 1
Glutathione, oxidized 1 1 1 1 1 1 1
Gly Arg Ile 1 1 9490 1 1 1 1
Gly Asn Asn 1 6489 1 1 1 1 1
Gly Asp Gly -5.246 1 1 1 1 1 1 1
Gly Gly Val 1 1 1 1 1 1 1
Gly His +3.471 14656 1 1 1 1 1 1
Gly His Phe +3.254 1 1 27708 1 1 1 1
Gly His Val +1.386 1 1 1 1 1 1 1
Gly Ile Ala +1.397 37115 1 1 1 1 1 1
Gly Ile Ala -3.566 1 1 1 1 1 1 1
Gly Leu Arg 1 1 1 1 1 1 1
Gly Leu Arg +3.179 1 1 1 1 1 1 1
Gly Leu Glu 1 1 1 1 1 1 1
Gly Leu Leu +3.392 1 1 23669 1 1 1 1
Gly Leu Leu +4.133 1 1 1 1 1 1 1
Gly Leu Leu +4.437 1 1 1 1 1 1 1
Gly Leu Leu +4.681 1 1 1 1 1 1 1
Gly Leu Leu +4.776 1 1 5753 1 1 1 1
Gly Leu Leu -3.987 1 1 1 1 1 1 1
Gly Leu Leu -5.339 1 1 1 1 1 1 1
Gly Phe 1 1 1 1 1 1 1
Gly Pro Ala 1 1 1 1 1 1 10186
Gly Pro Gly 1 1 1 1 1 1 1
Gly Pro Gly +1.379 1 1 1 1 1 1 1
Gly Pro Ile 1 1 1 1 1 1 1
Gly Ser Trp 1 1 1 14681 1 1 1
Gly Trp Phe 1 1 1 1 1 1 1
Gly Tyr Arg 1 1 1 1 1 1 1
Gly Tyr Asn 1 1 1 1 1 1 1
Gly Tyr Gly 12330 1 1 1 1 1 1
Gly Tyr Pro 1 1 1 1 1 1 1
Gly Val Ile 1 1 1 1 24976 1 1
Gly Val Met +4.536 1 1 1 1 1 1 1
Gly Val Tyr 1 1 1 1 1 1 1
Glyburide 1 1 1 1 1 1 1
Glyburide -3.674 1 1 1 1 1 1 1
Glycerol 1 1 1 1 1 1 1
Glycerophospho-N-Arachidonoyl Ethanolamine 1 1 1 1 1 1 1
Glycobismine A 1 1 1 1 1 1 1
Glycobismine A +3.311 1 1 1 1 1 1 1
Glycolic acid 1 1 1 1 1 1 23351
Glycyl-L-leucine +2.123 1 1 56278 1 1 1 1
Glycyl-L-leucine -1.153 1 1 1 1 1 1 1
Glycyl-L-leucine -1.329 1 1 1 1 1 1 1
Gly-HoPhe-OH 1 1 1 1 1 1 1
Gö 6983 -7.88 1 1 1 1 1 1 1
Gonyautoxin 5 1 1 1 1 1 1 1
Gracillin 1 1 1 1 1 1 1
Gramine 1 1 1 1 1 1 1
Granisetron 1 1 1 1 1 1 1
Granisetron +6.63 1 1 1 1 22023 1 1
Granisetron -3.397 1 1 1 1 1 1 1
Granisetron metabolite 3 1 1 1 1 1 1 1
Granisetron metabolite 4 +1.193 1 1 1 1 27076 1 1
Granisetron metabolite 4 -10.412 1 1 1 1 1 1 1
Graphinone +11.698 1 1 1 1 1 1 1
Graphinone -7.523 1 1 1 1 1 1 1
Grayanotoxin I 5636 1 1 1 1 1 1
Grayanotoxin I +6.445 1 1 1 1 1 1 1
GS 1500 1 1 1 1 1 1 1
guanabenz 1 1 1 1 1 1 1
Guanidine 1 1 1 1 1 1 1
Guanidinoproclavaminic acid 20590 1 1 1 1 1 1
Guanidinoproclavaminic acid +0.954 1 1 1 15832 1 1 1
Guanidinoproclavaminic acid +4.474 17963 1 1 1 1 1 1
Guanosine -2.906 1 1 1 1 1 1 1
GW 0791 1 1 1 1 1 1 1
GW 409544 1 1 1 1 1 1 1
GW 4869 1 1 1 1 1 1 1
GW 9662 1 1 1 1 1 1 1
GW 9662 -3.178 1 1 1 1 1 1 1
GW 9662 -3.223 1 1 1 1 1 1 1
GW 9662 -3.511 1 1 1 1 1 1 1
GYKI 52895 1 1 1 1 26526 1 1
GYY 4137 1 1 1 1 1 1 1
Halaminol A +11.911 1 1 1 1 1 10086 1
Haloxydine 1 1 1 1 1 1 1
Harderoporphyrinogen 1 1 1 1 1 1 41728
Harderoporphyrinogen +9.121 1 1 1 1 13679 1 1
Harzianopyridone +3.315 35327 1 1 1 1 1 1
Harzianopyridone +4.994 1 1 1 1 1 1 17070
HC Blue No. 2 +1.621 1 1 1 1 1 1 1
Hederacoside C 1 1 1 1 1 1 1
Heliotrine 1 1 1 1 1 1 1
Heliotrine +5.025 1 1 1 1 1 1 1
Hematoporphyrin 1 1 1 1 1 1 1
heptadeca-2,9-dien-4,6-diyn-1,8-diol 1 1 1 1 1 1 1
heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.708 1 1 1 1 1 1 6352
Heptopargil 1 1 28612 1 1 1 1
Heudelottin C 1 1 1 1 1 1 1
hexachlorophene 1 1 1 1 1 1 1
Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid 1 1 1 1 1 1 1
Hexahomomethionine 1 1 1 1 1 1 1
Hexandraside D +1.396 1 1 1 1 18789 1 1
hexane 35941 1 1 1 1 1 1
Hexanoylglycine +1.238 1 1 1 1 1 1 1
Hexanoylglycine +5.323 1 1 17103 1 1 1 1
Hexanoylglycine +5.537 1 1 1 1 1 1 1
Hexazinone +4.037 1 1 17272 1 1 1 1
Hexazinone -3.738 1 1 1 1 1 1 1
Hexestrol monomethyl ether 1 1 1 1 1 1 1
Hexobarbitone 1 1 1 1 1 1 1
Hexylamine 1 1 18164 1 1 1 1
Hildgardtene +0.936 1 1 1 14779 1 1 1
Hildgardtene +5.122 1 1 1 1 1 1 1
Hinokitiol glucoside 1 1 1 1 1 1 1
Hippuristanolide -7.41 1 1 1 1 1 1 1
His Ala +0.923 1 1 40094 1 1 1 1
His Arg 1 1 1 1 1 1 1
His Arg +3.532 1 1 1 1 1 1 1
His Arg Ala 1 1 1 1 1 1 1
His Asn Met 6818 1 1 1 1 1 1
His Asp Thr 1 1 1 1 1 1 1
His Asp Thr +1.009 1 1 13216 1 1 1 1
His Cys Arg 1 1 1 1 1 1 1
His Gln 1 1 1 1 1 1 14337
His Gln Tyr 1 1 1 18175 1 1 1
His His 1 1 20037 1 1 1 1
His Ile Val 1 1 1 1 1 1 1
His Lys 1 1 1 1 1 1 1
His Lys +3.159 1 1 40198 1 1 1 1
His Lys +4.715 33696 1 1 1 1 1 1
His Lys Phe 1 1 1 1 1 1 1
His Lys Pro 1 1 1 1 5298 1 1
His Met Gly 1 1 1 1 1 1 1
His Met Lys 1 1 1 1 15725 1 1
His Phe Gly 1 1 1 1 1 1 6896
His Phe Gly +4.303 1 1 1 1 1 1 1
His Pro +1.4 1 1 1 1 1 1 1
His Thr +1.214 1 1 1 1 1 1 1
His-Abu-OH 1 7802 1 1 1 1 1
His-HoPhe-OH 1 1 1 19457 1 1 1
His-Nap-OH 1 1 1 1 1 1 1
His-Nap-OH -9.704 1 1 1 1 1 1 1
Histidylleucine 1 1 1 1 1 1 1
Histidylleucine +0.938 1 1 1 1 1 1 1
Histidylleucine +3.716 1 1 1 1 1 1 1
Histidylleucine +3.871 72394 1 1 1 1 1 1
Histrionicotoxin 1 1 1 1 14540 1 1
His-Trp-OH 1 1 1 1 1 1 1
HMMF -0.914 1 1 1 1 1 1 1
Hodgkinsine 1 1 1 1 1 1 1
Homatropine +4.822 1 1 57971 1 1 1 1
Homoanserine +3.526 1 1 40110 1 1 1 1
Homocystine 1 1 1 1 1 1 30621
Homocystine +3.882 1 1 1 1 1 1 61117
Homocystine +4.068 1 1 1 1 1 1 2051829
Homoisocitrate 1 1 1 1 1 1 1
Homovanillyl alcohol 21051 1 1 1 1 1 1
Homovanillyl alcohol +4.425 19766 1 1 1 1 1 1
HQL-79 1 1 1 1 1 1 1
Huperzine B 1 1 12222 1 1 1 1
Hycanthone 1 1 1 1 1 1 1
Hydralazine 1 1 1 1 1 1 23178
Hydralazine +3.164 1 1 1 1 1 1 29664
Hydrocortisone butyrate propionate 1 1 1 1 1 1 1
Hydrocortisone butyrate propionate -9.232 1 1 1 1 1 1 1
Hydrocortisone cypionate 1 1 1 1 1 7463 1
Hydromorphone-3-glucuronide 9316 1 1 1 1 1 1
Hydroxyanastrozole 1 1 1 1 1 1 1
Hydroxybupropion 1 1 1 1 1 1 1
Hydroxybupropion +5.76 1 1 1 1 1 1 1
Hydroxychloroquine 1 1 1 16544 1 1 1
hydroxydoxepin M4 1 1 1 1 1 1 1
Hydroxy-gamma-sanshool 1 1 1 1 1 1 1
Hydroxyibuprofen 1 1 1 1 1 1 1
Hydroxyibuprofen -9.537 1 1 1 1 1 1 1
hydroxy-isocaproic acid -5.235 1 1 1 1 1 1 1
Hydroxymelphalan 1 1 1 1 1 1 1
Hydroxymethylphosphonate 1 1 1 1 1 1 20682
Hydroxyphenoxyethylaminohydroxypropanol +3.625 1 1 1 1 1 1 1
Hydroxytolbutamide 1 1 1 1 1 1 1
Hydroxyvernolide 1 1 1 1 1 1 1
Hydroxyvernolide -5.224 1 1 1 1 1 1 1
Hymenoxon +1.07 1 126068 1 1 1 1 1
Hymenoxon +1.231 1 1 1 1 1 1 1
Hymexazol 1 1 1 1 1 1 1
Hypoxanthine 1 1 1 1 1 1 1
IACI 1 1 1 1 1 1 1
Icaritin 3-rhamnoside 1 1 1 1 1 1 1
Idanpramine +5.93 10947 1 1 1 1 1 1
Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- 1 1 1 1 1 1 1
Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +5.104 1 1 1 1 1 1 1
Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) 1 1 1 1 1 1 1
Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +6.1 1 1 1 1 1 1 30071
Ile Arg Pro 1 1 1 1 1 1 1
Ile Glu Arg 1 1 1 1 1 1 1
Ile Gly Gly 1 1 1 1 1 1 1
Ile Ile His 1 1 1 1 1 1 1
Ile Ile His +4.758 1 1 1 1 1 1 1
Ile Leu Glu 1 1 1 1 1 1 1
Ile Met 1 1 11536 1 1 1 1
Ile Phe +3.975 1 1 34163 1 1 1 1
Ile Phe +4.059 1 1 64697 1 1 1 1
Ile Phe +4.259 1 1 24621 1 1 1 1
Ile Phe +4.499 1 1 1 1 1 1 1
Ile Phe +4.53 1 1 20015 1 1 1 1
Ile Pro Ala 1 1 1 1 1 1 1
Ile Pro Ala +3.967 1 1 1 1 1 1 1
Ile Pro Ile 1 1 1 1 1 1 1
Ile Ser Glu 1 1 1 1 1 1 1
Ile Ser His 1 1 1 1 1 1 1
Ile Tyr 1 1 1 1 1 1 1
Ile Val Gln 1 1 1 1 1 1 1
Ile Val Met 1 1 1 1 1 1 1
Ile-Abu-OH 1 1 7079 1 1 1 1
Ile-lle-OH 1 6173 1 1 1 1 1
Imazethapyr 11292 1 1 1 1 1 1
I-Methyl-4-nitro-5-thio-imidazole 1 1 1 1 1 1 1
Imetit 1 1 1 1 1 1 1
Imetit +1.62 1 1 1 1 1 1 1
Imicyafos 1 1 1 1 1 1 1
Imicyafos -3.93 1 1 1 1 1 1 1
Imidazoleacetic acid +3.411 1 1 1 1 1 1 36630
Imidazoleacetic acid -3.403 1 1 1 1 1 1 1
Immepip 1 1 1 1 1 1 1
Indicaxanthin 1 1 1 1 1 1 1
Indicumenone +5.181 1 161260 1 1 1 1 1
Indole-3-acetaldoxime N-oxide +1.398 1 1 1 15364 1 1 1
Indole-3-acetyl-myo-inositol 1 1 1 1 1 1 1
Indole-3-carboxaldehyde 1 1 1 1 1 1 1
Ingenol 3,20-dibenzoate 1 1 1 1 1 1 1
Inosine 1 1 1 1 1 1 1
Integerrine 1 1 1 1 1 1 12991
Inuline 1 1 1 1 1 1 1
Inumakilactone A glycoside +7.882 1 1 1 1 1 1 1
Inumakilactone A glycoside +8.35 8399 1 1 1 1 1 1
Inumakilactone A glycoside -8.255 1 1 1 1 1 1 1
Iopodic acid -0.873 1 1 1 1 1 1 1
Ipconazole 1 1 1 1 1 1 1
Ipecac (Psychotrine) 1 1 1 1 1 1 1
Ipecoside 1 1 1 1 1 1 1
Ipratropium 1 1 1 1 1 1 1
Ipriflavone 1 1 1 1 1 1 1
Iprovalicarb +4.973 100766 1 1 1 1 1 1
Isatidine 1 18686 1 1 1 1 1
Isatin 1 1 1 1 1 1 1
Ismine 1 1 1 1 1 1 1
Isobutylmethylxanthine +3.524 1 1 1 1 1 1 1
Isobutylmethylxanthine +4.05 1 1 1 1 1 1 1
Isobutyrylglycine 1 1 1 1 1 1 1
Isocarbamid 1 52343 1 1 1 1 1
iso-Debromo-laurinterol +3.054 1 1 1 1 1 1 1
Isodomoic acid A +1.402 1 1 1 1 1 1 1
Isodomoic acid A +1.621 1 1 1 1 1 1 1
Isodomoic acid A +3.429 20547 1 1 1 1 1 1
Isoferreirin 1 1 1 1 1 1 25125
Isoguvacine +1.1 1 1 20784 1 1 1 1
Isoprene 1 85568 1 1 1 1 1
Isopropalin +4.592 1 1 1 1 23714 1 1
Isoquinoline N-oxide 1 1 1 1 1 1 1
Isoquinoline N-oxide +5.183 1 1 1 1 1 47341 1
Isorhamnetin 3-gentiotrioside 1 1 1 1 1 1 1
Isoscutellarein 7,8-dimethyl ether 1 1 1 1 1 1 1
Isoshinanolone 1 1 1 1 1 1 28782
Isouron 1 1 1 1 1 1 1
Isouron +1.211 1 1 53039 1 1 1 1
Isouron +2.042 1 1 1 1 1 1 1
Isoxaben +5.224 1 1 1 1 1 1 1
Istamycin A2 1 1 1 1 1 1 1
IU1 1 1 1 1 1 1 1
I-Urobilin +6.705 1 1 1 1 1 1 1
I-Urobilin +6.904 1 1 1 1 1 1 1
I-Urobilin +7.474 1 1 1 1 1 1 1
I-Urobilin +8.414 1 1 1 1 1 1 1
I-Urobilin +9.125 1 1 1 1 25310 1 1
I-Urobilin +9.218 1 1 1 1 20190 1 1
Ivermectin B1a +11.685 1 1 1 1 1 1 1
Ivermectin B1a -7.784 1 1 1 1 1 1 1
Ivermectin B1b -9.887 1 1 1 1 1 1 1
Jamaicin 1 1 1 1 1 1 1
Janex-1 1 1 1 1 1 1 35803
JNJ-10198409 1 1 1 1 1 1 1
Juvabione +7.979 34970 1 1 1 1 1 1
JWH 018 N-(5-hydroxypentyl) metabolite 1 1 1 1 1 1 1
JWH 073 2-hydroxyindole 1 1 1 1 1 1 1
JWH 200 1 1 1 1 1 1 11435
JWH 210 1 1 1 1 1 1 1
JZL 184 1 1 1 1 1 1 1
Kaempferol 3-(3'',4''-diacetylrhamnoside) 1 1 1 1 1 1 1
Kaempferol 3,5,7-trimethyl ether -7.186 1 1 1 1 1 1 1
Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside] 1 1 1 1 1 1 1
Kanakugiol +3.476 1 1 1 1 1 1 1
Kanokoside A 1 1 1 1 1 1 9021
Kanokoside D 1 1 1 1 1 1 146920
Karbutilate 1 1 11626 1 1 1 1
Karbutilate +4.819 1 1 13400 1 1 1 1
Karwinaphthol B 1 1 1 1 1 1 1
Karwinaphthol B +1.616 1 1 1 1 1 1 1
Karwinaphthol B -9.907 1 1 1 1 1 1 1
Ketanserinol 13774 1 1 1 1 1 1
Ketorolac glucuronide 1 1 1 1 1 1 1
Kinetin Riboside +1.38 1 1 1 26634 1 1 1
Kinetin Riboside -3.062 1 1 1 1 1 1 1
Kni 102 -9.107 1 1 1 1 1 1 1
Kni 102 -9.201 1 1 1 1 1 1 1
Kukoamine D +6.211 1 1 1 1 1 1 1
Kurilensoside F 1 1 1 1 1 1 1
Kurilensoside G 1 1 1 11835 1 1 1
Kurilensoside J 1 1 1 1 1 1 1
Kushenol V 23547 1 1 1 1 1 1
Kushenol V +4.619 85304 1 1 1 1 1 1
Kushenol V +5.341 22368 1 1 1 1 1 1
Kuwanone H 1 1 1 1 1 1 1
L-2-Aminoadipate adenylate 1 1 1 1 1 1 1
l-2-hydroxy-decanoic acid +5.096 1 1 1 1 10817 1 1
l-2-hydroxy-decanoic acid -8.111 1 1 1 1 1 1 1
L-2-Methyltryptophan 1 1 1 1 1 1 1
L-365260 1 1 1 1 1 1 1
Lacidipine +10.554 1 1 1 1 1 1 1
Lacidipine +6.058 1 1 21157 1 1 1 1
Lacidipine +6.122 1 1 9235 1 1 1 1
Lacidipine +6.424 1 1 105047 1 1 1 1
Lactaroviolin +1.395 1 1 1 8259 1 1 1
L-Adrenaline 1 1 1 1 1 1 1
L-Adrenaline +1.394 1 1 1 1 13132 1 1
L-Adrenaline +1.395 1 29516 1 1 1 1 1
L-Adrenaline +5.202 1 1 1 1 1 1 50670
L-Adrenaline +5.244 1 1 1 1 1 1 56662
L-Alanine, N-propyl- -2.274 1 1 1 1 1 1 1
L-Alaninol 1 1 1 1 1 1 1
L-Alaninol +3.328 1 1 1 1 1 1 1
L-alpha-Acetyl-N,N-dinormethadol 1 1 1 1 1 1 1
L-alpha-glutamyl-L-hydroxyproline 1 1 1 1 1 1 1
Lanceotoxin A 1 1 1 1 1 1 22097
Lanceotoxin A +8.993 1 1 1 1 1 1 15690
Lanceotoxin A -8.815 1 1 1 1 1 1 1
Lanceotoxin A -8.984 1 1 1 1 1 1 1
Lanceotoxin B 1 1 1 1 1 1 10845
Lanceotoxin B +6.865 11089 1 1 1 1 1 1
Lanceotoxin B +7.138 20359 1 1 1 1 1 1
Lanceotoxin B -6.664 1 1 1 1 1 1 1
Lanceotoxin B -6.734 1 1 1 1 1 1 1
L-Arginine phosphate -3.426 1 1 1 1 1 1 1
Laserpitin 1 1 1 1 1 1 17111
Laserpitin +5.646 1 1 1 1 9874 1 1
Laserpitin +6.225 1 1 1 1 8252 1 1
Laserpitin +6.633 1 1 1 1 18873 1 1
Laserpitin +6.972 1 1 1 1 19555 1 1
L-Asp(4-L-Arg) 1 1 10189 1 1 1 1
L-Asp(4-L-Arg) +3.621 1 1 1 1 1 1 1
L-Asparagine 1 1 9403 1 1 1 1
Latrunculin B 1 1 1 1 1 1 1
Laurencione diacetate 1 1 1 1 1 1 1
Laurencione diacetate +1.413 1 1 1 1 1 1 1
Laurencione diacetate +3.838 1 14332 1 1 1 1 1
Lauroylcarnitine +12.151 7004 1 1 1 1 1 1
Laxiflorin 1 1 1 1 1 1 1
L-Dopa +2.001 1 1 1 1 11697 1 1
Lecanoric acid 1 1 1 1 1 1 1
Lentiginosine 1 1 1 1 1 1 1
Lentiginosine +0.974 1 1 1 1 1 1 1
Lentiginosine +5.01 1 1 1 1 1 1 1
Leontiformine 1 1 25317 1 1 1 1
Leonuridine 1 1 1 1 1 1 1
Leonuridine +1.399 1 1 1 1 1 1 1
Leonurine 1 1 1 1 1 1 1
Lepidissipyrone 1 1 1 1 1 1 1
Lespedezaflavanone G 1 1 8202 1 1 1 1
Letrozole 1 1 1 1 1 1 1
Letrozole +4.735 1 1 1 1 1 1 1
Leu Ala Glu 1 1 1 1 1 1 1
Leu Ala Glu +3.618 1 1 1 1 1 1 1
Leu Ala Glu +3.837 1 1 1 1 1 1 1
Leu Ala Glu +4.138 1 1 1 1 1 1 1
Leu Ala His 1 1 1 1 1 1 1
Leu Ala His +1.392 1 1 1 21216 1 1 1
Leu Ala His +5.233 1 1 1 1 123178 1 1
Leu Arg Glu 1 1 1 1 1 1 1
Leu Asp 1 1 1 1 1 1 1
Leu Asp +1.625 1 1 34560 1 1 1 1
Leu Asp +3.69 1 1 1 1 18599 1 1
Leu Asp +4.342 1 1 1 1 1 1 1
Leu Asp Ala 1 1 1 1 1 1 1
Leu Glu Leu 1 1 1 1 1 1 1
Leu Glu Thr 1 1 1 1 1 1 1
Leu Gly 1 1 1 31882 1 1 1
Leu His Thr 1 32705 1 1 1 1 1
Leu Ile Asp 1 1 1 1 1 1 1
Leu Ile Asp +3.936 1 1 1 1 1 1 1
Leu Ile Asp +4.666 1 1 1 1 1 1 1
Leu Ile Asp +4.758 1 1 1 1 1 1 1
Leu Ile Asp -4.741 1 1 1 1 1 1 1
Leu Lys Leu 1 1 1 1 1 1 1
Leu Lys Leu +3.628 1 1 1 1 1 1 1
Leu Phe Arg 1 1 1 1 1 1 1
Leu Phe Arg -6.807 1 1 1 1 1 1 1
Leu Phe Arg -7.286 1 1 1 1 1 1 1
Leu Pro Phe 1 1 1 1 1 1 1
Leu Ser Gln 1 1 1 1 1 1 1
Leu Thr Ala 1 1 1 1 1 1 1
Leu Thr Ala -3.71 1 1 1 1 1 1 1
Leu Thr Pro 1 1 1 1 1 1 1
Leu Thr Thr 1 1 1 1 1 1 1
Leu Thr Thr +3.661 1 1 1 1 1 1 1
Leu Thr Thr -3.521 1 1 1 1 1 1 1
Leu Thr Trp 1 1 1 1 1 1 1
Leu Val Gly +4.696 1 1 1 1 1 1 1
Leu Val Gly +4.781 1 1 1 1 1 1 1
Leu Val Gly -3.652 1 1 1 1 1 1 1
Leu Val His 1 1 1 1 1 1 1
Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] 1 1 1 1 1 1 1
Leucomethylene blue (Reduced Methylene Blue) 1 1 1 1 1 1 13957
Leucomethylene blue (Reduced Methylene Blue) +5.768 1 1 1 1 1 1 103310
Leucomycin A3 1 1 1 1 1 1 1
Leucomycin A5 1 1 1 1 1 1 1
Leucomycin A7 1 1 1 1 1 1 1
Leucyl-leucine -4.849 1 1 1 1 1 1 1
Leukotriene D4 methyl ester 1 1 1 1 1 1 1
Leukotriene E3 -6.533 1 1 1 1 1 1 1
Leukotriene E4 methyl ester 1 1 132855 1 1 1 1
Leukotriene E4 methyl ester +7.804 1 1 67910 1 1 1 1
Leukotriene F4 -9.102 1 1 1 1 1 1 1
Leukotriene F4 -9.199 1 1 1 1 1 1 1
Leuprolide 1 1 1 1 1 1 1
Leuprolide -9.186 1 1 1 1 1 1 1
Levetiracetam +1.071 1 1 27372 1 1 1 1
Levetiracetam +3.52 1 1 1 1 1 1 1
Levoamine (Chloramphenicol D base) -3.223 1 1 1 1 1 1 1
Levofloxacin 1 1 1 1 1 1 1
Levofuraltadone +1.186 1 1 1 1 1 1 1
Levofuraltadone +1.618 1 1 1 20775 1 1 1
Lewis a trisaccharide 1 1 1 1 1 1 1
Lewis a trisaccharide -1.616 1 1 1 1 1 1 1
L-Histidine +1.503 1 1 1 1 1 1 1
L-Histidinol -1.356 1 1 1 1 1 1 1
L-Homotyrosine +1.177 1 1 1 1 1 1 1
L-Homotyrosine +2.433 1 1 1 1 1 1 1
L-Homotyrosine +3.38 1 1 1 1 1 1 1
L-Homotyrosine +4.17 1 1 1 1 1 1 105594
L-Homotyrosine -4.158 1 1 1 1 1 1 1
Licarin A 1 1 1 1 1 1 1
Licorice glycoside D2 1 1 1 1 1 1 1
Licoricidin 37726 1 1 1 1 1 1
L-Iditol 1 1 1 1 1 1 1
L-Iditol +1.397 1 1 1 1 1 1 1
Limonene-1,2-epoxide +10.128 1 1 1 1 14186 1 1
Limonoate 1 15787 1 1 1 1 1
Lincomycin 1 1 1 1 1 1 6141
Lincomycin +4.924 1 1 1 1 1 1 1
Lindenenone 1 1 1 1 1 1 1
Lindenenone +1.189 1 7103 1 1 1 1 1
Lindenenone +3.525 1 1 1 1 1 1 1
Linezolid 1 1 1 1 1 1 17412
Linoleamide +8.644 1 1 1 1 1 1 1
Linoleic Acid-biotin 1 1 1 1 1 1 1
Linopirdine 1 1 1 1 1 1 1
Liquiritigenin 7-apiofuranoside-4'-glucoside 1 1 1 1 1 1 1
Lisinopril 3958751 1 1 1 1 1 1
Lisinopril -4.448 1 1 1 1 1 1 1
L-isoleucyl-L-proline 1 1 1 1 1 1 1
L-isoleucyl-L-proline +1.089 1 1 1706473 1 1 1 1
L-isoleucyl-L-proline +3.361 1 1 14528 1 1 1 1
L-isoleucyl-L-proline -3.956 1 1 1 1 1 1 1
Lithocholate 3-O-glucuronide -7.57 1 1 1 1 1 1 1
lithocholic acid sulfate +5.831 26134 1 1 1 1 1 1
L-Methionine 1 1 1 1 1 1 1
L-NIO +3.135 1 1 1 1 1 1 1
Lochnerinine +6.828 1 1 1 1 1 1 1
Loganic Acid 1 1 1 1 1 1 1
L-O-Methylthreonine +1.169 6830 1 1 1 1 1 1
Lomustine 1 1 1 1 1 1 1
Lomustine +1.35 1 1 1 1 1 1 1
Lonchocarpenin -7.762 1 1 1 1 1 1 1
Loperamide 1 1 1 1 1 1 1
Lophophorine +1.123 1 1 1 1 24805 1 1
Lophophorine +1.396 16630 1 1 1 1 1 1
Lophophorine +1.619 1 1 1 1 1 1 1
Lophophorine +3.149 12796 1 1 1 1 1 1
Lophophorine +3.728 1 1 1 1 1 1 1
Lopinavir 1 1 1 1 1 1 1
L-Phenylalanine n-butyl ester 1 1 48359 1 1 1 1
L-prolyl-L-glycine +1.332 1 1 1 1 1 1 57354
L-prolyl-L-proline +3.071 1 1 1 1 1 1 1
L-Pyrrolysine 1 1 1 1 1 1 23355
L-Pyrrolysine +3.823 1 1 38322 1 1 1 1
L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate 1 1 1 1 1 1 1
Lubimin +8.343 14086 1 1 1 1 1 1
Lucidone 1 1 1 1 1 1 1
Lumula +9.248 1 1 1 1 1 1 1
Lupanyl Acid 1 1 1 1 1 1 1
Lupinate 1 1 1 1 1 1 1
Lupulone -10.566 1 1 1 1 1 1 1
L-Urobilin +6.668 1 1 1 1 1 1 1
L-Urobilin +6.727 1 1 1 1 1 1 1
LY255283 1 1 1 1 1 1 1
LY255283 +13.443 1 12299 1 1 1 1 1
LY255283 +7.557 1 1 1 1 1 1 1
LY255283 +8.266 1 1 1 1 1 1 1
LY364947 1 1 12467 1 1 1 1
LY395153 1 1 1 1 1 1 1
Lycocernuine 1 1 22067 1 1 1 1
Lycofawcine 1 1 1 1 1 1 1
Lycomarasmine B 1 1 1 1 1 1 1
Lycorine +3.308 1 1 1 1 1 1 1
Lycorine +3.908 1 1 1 1 1 1 1
Lys Ala Gly 1 1 1 1 1 1 1
Lys Ala Leu 1 1 1 1 1 1 1
Lys Ala Leu +11.356 1 1 1 1 1 1 1
Lys Arg 1 1 1 1 1 1 1
Lys Arg +5.514 45314 1 1 1 1 1 1
Lys Asn 1 1 1 1 1 1 1
Lys Asn +1.399 1 1 1 1 1 1 1
Lys Glu Glu 1 1 1 13969 1 1 1
Lys Gly +4.152 1 1 1 1 1 1 1
Lys Gly Val 1 1 1 1 1 1 1
Lys His Asn 1 1 1 1 15599 1 1
Lys His Lys -6.708 1 1 1 1 1 1 1
Lys His Thr 1 1 1 1 1 1 1
Lys His Trp 1 1 1 1 1 1 1
Lys Leu +0.934 1 1 25881 1 1 1 1
Lys Leu +1.623 1 1 1 1 1 1 1
Lys Leu +2.261 1 1 1 1 1 1 1
Lys Leu Thr 1 1 1 1 1 1 1
Lys Lys 1 1 1 1 1 1 1
Lys Lys +4.455 1 1 30156 1 1 1 1
Lys Lys Cys 1 1 1 1 1 1 1
Lys Lys Cys +7.789 1 1 1 1 1 1 1
Lys Lys Lys +13.122 1 1 1 11043 1 1 1
Lys Lys Ser 29485 1 1 1 1 1 1
Lys Pro 1 1 1 1 1 1 1
Lys Pro Asp 1 1 9606 1 1 1 1
Lys Pro Val 1 1 1 1 1 1 1
Lys Ser Pro 1 1 1 1 1 1 1
Lys Ser Pro +4.036 1 1 1 1 1 1 1
Lys Tyr 1 1 1 1 1 1 1
Lys Tyr +1.621 1 1 11324 1 1 1 1
Lys Tyr +3.325 1 1 1 1 18380 1 1
Lys Tyr +3.359 1 1 1 1 26659 1 1
Lys Val Val 1 1 1 1 1 1 1
Lys-Abu-OH 1 1 1 1 1 1 1
LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) 49388 1 1 1 1 1 1
Lys-Val-OH +3.818 1 1 1 1 1 1 1
M 344 1 1 1 1 1 1 1
M 344 +3.863 1 46156 1 1 1 1 1
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +3.418 1 1 1 1 1 1 1
Machaerol C 1 1 1 1 1 1 1
Macrophylline +3.53 1 1 1 1 1 1 1
Maculosin +4.484 1 1 1 1 1 1 1
Maculosine 1 1 1 1 1 1 1
Maculosine +5.659 1 1 1 1 1 1 1
Madecassic Acid +7.336 1 1 1 1 1 1 1
Madecassic Acid +8.301 1 1 1 1 1 1 1
Magnoshinin +10.555 1 1 1 1 1 1 22178
Magnoshinin -7.444 1 1 1 1 1 1 1
Mahanimbine 1 1 1 1 1 1 1
MAHMA NONOate 1 1 1 1 1 1 1
Makisterone A +8.408 1 1 1 1 1 1 1
Makisterone A +9.737 1 1 1 1 1 1 1
Maleic hydrazide 1 20643 1 1 1 1 1
Maleic hydrazide -1.047 1 1 1 1 1 1 1
Mallotophenone 1 20699 1 1 1 1 1
Maltotriitol 1 1 1 1 1 1 1
Malyngamide H +9.359 1 1 1 1 1 1 1
m-Aminophenol 1 1 1 1 1 1 118788
Mandipropamid 1 1 1 1 1 1 1
Maprotiline glucuronide 1 1 38021 1 1 1 1
Maprotiline glucuronide +6.191 1 1 93771 1 1 1 1
MC-207,110 1 1 1 1 1 1 1
MDL 74156 glucuronide +4.877 49453 1 1 1 1 1 1
Mebeverine 1 1 1 1 1 1 1
Mebrofenin -6.392 1 1 1 1 1 1 1
Medroxyprogesterone glucuronide 1 1 1 1 1 1 28309
Medroxyprogesterone glucuronide +7.773 1 1 1 1 1 1 30184
Mefenacet 1 1 1 1 1 1 28818
Mefenacet +5.962 1 1 1 1 1 1 89259
Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino] 27725 1 1 1 1 1 1
Mefexamide 1 1 1 1 1 1 1
Mefexamide +4.391 1 1 1 1 1 1 1
Mefloquine 1 1 1 1 1 1 1
MeIQ +3.856 1 1 1 1 1 1 1
MeIQ +3.877 1 1 1 1 1 1 1
MeIQ +4.183 1 1 1 1 1 1 1
MeIQx +1.404 1 1 1 1 1 1 1
Melithiazole E 1 1 1 1 5474 1 1
Mellitoxin 1 1 1 1 1 1 1
Mepanipyrim 1 1 1 1 1 1 1
Mepanipyrim +2.633 1 1 1 36444 1 1 1
Meperidine (pethidine) +5.171 1 1 1 1 1 1 1
Meperidine N-oxide 12738 1 1 1 1 1 1
Meperidinic acid 1 31431 1 1 1 1 1
Meperidinic acid glucuronide 1 1 1 1 1 1 1
Mercaptoacetyl-Phe-Leu 1 1 1 1 1 1 1
Mesaconitine -9.071 1 1 1 1 1 1 1
Mesaconitine -9.243 1 1 1 1 1 1 1
Mescaline +1.217 1 1 1 1 1 1 1
Mescaline +6.805 1 1 1 1 1 1 1
Mesobilirubinogen +11.877 1 1 1 1 1 1 1
Mesobilirubinogen +7.06 15973 1 1 1 1 1 1
Mesobilirubinogen +8.349 12946 1 1 1 1 1 1
Mesobilirubinogen +9.122 1 1 1 1 1 1 2073482
Mesobilirubinogen +9.236 1 1 1 1 1 1 1
Mesobilirubinogen -9.11 1 1 1 1 1 1 1
Mesoporphyrin IX -11.767 1 1 1 1 1 1 1
Mesoporphyrin IX -11.975 1 1 1 1 1 1 1
Mesoporphyrin IX -6.894 1 1 1 1 1 1 1
Mesoporphyrin IX -7.733 1 1 1 1 1 1 1
Mesoporphyrin IX -8.035 1 1 1 1 1 1 1
Met Ala 1 1 15258 1 1 1 1
Met Arg Pro 1 1 1 1 1 1 1
Met Asn His -3.026 1 1 1 1 1 1 1
Met Cys Lys 1 1 1 1 1 1 1
Met Gln Gln 1 1 1 1 26309 1 1
Met Gly Cys 1 1 1 1 1 1 1
Met Gly Tyr 1 1 1 1 1 1 306475
Met Met 1 34345 1 1 1 1 1
Met Met Arg 1 1 1 1 1 1 1
Met Pro Met 1 1 10564 1 1 1 1
Met Tyr Leu 1 1 1 1 89523 1 1
Met-Abu-OH 1 1 1 1 1 1 1
Metabutethamine +1.576 250494 1 1 1 1 1 1
Metabutethamine +1.629 613685 1 1 1 1 1 1
Metabutethamine +2.992 27702 1 1 1 1 1 1
Metabutethamine +3.86 1 1 1 1 1 1 1
Metabutethamine +3.882 1 1 1 1 1 1 1
Metalaxyl +3.848 1 1 1 1 1 1 1
Metalaxyl +3.974 1 1 1 1 1 1 1
Metalaxyl +4.737 1 1 1 1 1 1 1
Metalaxyl +5.02 1 1 1 90853 1 1 1
Metalaxyl +5.496 26769 1 1 1 1 1 1
Metalaxyl-M +4.203 1 1 1 1 1 1 1
Metalaxyl-M +4.486 1 1 1 1 1 1 1
Metamitron +3.164 1 1 1 1 1 1 1
Metamitron +4.581 1 1 1 1 1 1 1
Metamitron +5.041 1 18399 1 1 1 1 1
Metanephrine 1 1 1 1 1 1 1
Metanephrine +5.082 1 1 1 1 1 1 1
Metanephrine +5.107 1 1 1 1 1 1 1
Meteloidine +4.855 1 1 1 1 1 1 1
Methanesulfonic acid 1 1 1 1 1 1 1
Methenolone 1 1 1 1 1 1 1
Methenolone +11.256 1 1 8109 1 1 1 1
Methenolone +8.988 5315 1 1 1 1 1 1
Methicillin 1 1 1 1 1 1 1
Methiothepin 1 1 1 1 1 1 1
Methitural +4.717 1 1 1 1 1 1 213396
Methitural -1.614 1 1 1 1 1 1 1
Methitural -3.161 1 1 1 1 1 1 1
Methitural -4.706 1 1 1 1 1 1 1
Methocarbamol +4.77 1 1 1 1 1 1 1
Methoprotryne 1 1 1 1 1 1 1
Methoxyfenozide 1 1 1 1 1 1 1
methyl 2-benzamidoacetate 1 1 1 1 1 1 1
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +5.336 1 1 1 1 1 1 1
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +9.676 1 1 1 1 1 1 1
methyl 9,12-dihydroxy-13-oxo-10-octadecenoate 1 1 1 9199 1 1 1
methyl 9,12-dihydroxy-13-oxo-10-octadecenoate +11.543 1 1 1 13279 1 1 1
Methyl acetate -1.858 1 1 1 1 1 1 1
Methyl acetyl ricinoleate +12.089 1 1 1 1 1 11997 1
Methyl Gamboginate 1 1 1 1 1 1 1
Methyl jasmonate 1 1 1 1 1 1 1
Methyl Orsellinate -5.096 1 1 1 1 1 1 1
Methyl oxalate +1.843 1 1 1 1 8167 1 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside 1 1 1 1 1 1 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +0.931 1 1 1 1 1 1 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +4.809 1 1 1 1 1 1 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside -0.925 1 1 1 1 1 1 1
Methyldopate +1.618 1 1 1 1 1 1 1
Methyldopate +3.876 1 1 1 1 1 1 1
Methyldopate -4.085 1 1 1 1 1 1 1
Methylmethionine sulfonium salt +3.107 1 1 5897 1 1 1 1
Methylphenidate 1 1 1 1 1 1 1
Methylphenidate +3.175 1 1 1 1 1 1 1
Methylphenidate +4.716 1 1 1 1 1 1 1
Methylprednisolone succinate 1 1 1 1 1 1 1
Methylsuccinic acid -1.653 1 1 1 1 1 1 1
Methylsynephrine 1 1 1 1 1 1 1
Methylthiobenzoylglycine 1 1 1 1 1 1 1
Methylthiobenzoylglycine +1.792 1 1 1 1 1 1 1
Methylthiouracil 1 1 1 1 1 1 143280
Metochlopramide +3.584 1 1 1 1 1 1 1
Metochlopramide +6.628 1 1 1 1 83534 1 1
Metoprolol acid 1 1 1 1 1 1 1
Metoprolol acid +1.269 1 1 1 1 1 1 1
Metoprolol acid +3.82 1 1 1 1 1 1 1
Metribuzin 1 1 1 1 1 1 1
Mexacarbate +3.606 1 1 1 1 1 1 1
Mexacarbate +3.609 1 1 1 1 1 1 1
Mezerein 1 1 1 1 1 1 1
Mezerein -3.95 1 1 1 1 1 1 1
MG(16:0/0:0/0:0)[rac] -13.109 1 1 1 1 1 1 1
MGDG-O(16:3(7Z,10Z,13Z)) 1 1 1 16716 1 1 1
M-Hydroxydesmethylgliquidone 1 1 1 1 1 1 1
Miconazole -4.637 1 1 1 1 1 1 1
Microcystin RA 1 1 1 1 1 1 1
Microlenin -7.757 1 1 1 1 1 1 1
Micropine 1 1 1 1 1 1 1
Micropine +6.037 1 1 1 1 1 1 1
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- -6.391 1 1 1 1 1 1 1
MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27 1 1 1 1 1 1 1
MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26 1 1 1 1 1 1 1
MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp 1 1 1 1 1 1 1
MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 1 1 13064 1 1 1 1
MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.375 1 1 1 1 1 1 1
MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.494 1 1 1 1 1 1 1
MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd -13.594 1 1 1 1 1 1 1
MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych 1 1 1 1 1 1 1
MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t 1 1 1 1 1 1 1
MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t +7.881 1 1 1 1 1 1 1
MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 1 1 1 1 1 1 1
MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6, 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
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
MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr -9.888 1 1 1 1 1 1 1
MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m 1 1 1 1 1 1 1
MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc 1 1 1 1 1 1 27646
Midodrine +3.65 1 1 1 1 1 1 1
Militarinone B 1 1 114700 1 1 1 1
Militarinone B +6.217 1 1 17327 1 1 1 1
Militarinone B +6.748 1 1 92624 1 1 1 1
Militarinone B +6.799 1 1 505887 1 1 1 1
Militarinone B +7.231 1 1 30884 1 1 1 1
Militarinone B +7.713 1 1 180969 1 1 1 1
Millettin 1 1 1 1 1 1 1
Minabeolide-2 +6.574 1 1 8265 1 1 1 1
Minoxidil 1 1 1 1 1 1 35109
Minoxidil +1.336 1 1 35804 1 1 1 1
Mirasan 1 1 1 1 1 1 1
Mirasan +6.254 1 1 1 1 1 1 1
Mitoxantrone dicarboxylic acid 1 1 1 8999 1 1 1
Mitragynine +6.698 1 1 31653 1 1 1 1
MK 886 1 1 1 1 1 1 1
MK 886 +5.136 1 1 1 1 1 1 1
MK 886 +5.413 1 1 1 1 1 1 1
Moclobemide 1 1 1 1 1 1 1
Moclobemide +4.054 1 1 1 1 7372 1 1
Molephantin 1 1 1 1 1 1 1
Monocrotaline +3.514 1 1 1 1 1 1 1
Monocrotaline +3.53 1 1 1 1 15619 1 1
Monocrotaline +3.695 1 1 1 1 29967 1 1
Monocrotaline +3.726 1 1 1 1 1 1 1
monodeallydihydroxyalmitrine 1 1 1 1 1 1 1
Monodehydroascorbate 1 1 1 1 1 1 1
Monomethyl sulfate 1 1 1 1 1 1 1
Monotropein -1.618 1 1 1 1 1 1 1
Moricizine 1 1 1 11123 1 1 1
Moricizine sulfone 34648 1 1 1 1 1 1
Morphine 6-sulfate 1 1 1 1 1 1 30178
Moxalactam 1 1 1 1 1 1 1
MRE-269 +8.599 1 1 60934 1 1 1 1
MRE-269 -8.593 1 1 1 1 1 1 1
MS-275 1 9458 1 1 1 1 1
MS-PPOH 1 1 1 1 1 1 1
m-Trifluoromethylhippuric acid 1 1 1 1 46112 1 1
Multifidol -5.49 1 1 1 1 1 1 1
Muramic acid 1 1 1 1 1 1 1
Musk xylene 1 1 1 1 1 1 612561
Mycalamide B 1 1 1 1 1 1 1
Mycinamicin VII 1 1 1 1 1 1 1
Mycinamicin VII +8.741 1 1 1 1 1 1 1
Mycophenolic Acid 1 1 1 1 1 1 1
Myosmine 1 1 1 1 1 1 1
Myricetin 3-(2'',3'',4''-triacetylxyloside) 1 1 1 1 1 1 1
Myristic Acid Alkyne 1 36496 1 1 1 1 1
Myrtucommulone A 1 1 1 1 1 1 1
Myxochelin A 1 1 1 1 1 1 1
Myxochromide S2 1 1 1 1 1 1 1
Myxothiazol Z 1 1 1 1 1 1 1
Myxothiazol Z -8.254 1 1 1 1 1 1 1
N-(3-oxo-octanoyl)-homoserine lactone 5393 1 1 1 1 1 1
N-(3-oxo-octanoyl)-homoserine lactone +1.618 1 1 1 1 1 1 1
N-(3S-hydroxydecanoyl)-L-serine 22690 1 1 1 1 1 1
N-(4-benzenesulfonamide) arachidonoyl amine -6.859 1 1 1 1 1 1 1
N(6)-(Octanoyl)lysine +4.592 1 1 27997 1 1 1 1
N(6)-[(Indol-3-yl)acetyl]-L-lysine 1 1 1 1 1 1 1
N(alpha)-Benzyloxycarbonyl-L-leucine +4.613 53224 1 1 1 1 1 1
N(alpha)-gamma-L-Glutamylhistamine +0.916 1 1 1 1 1 1 1
N(alpha)-t-Butoxycarbonyl-L-leucine 1 1 1 1 1 1 1
N-(Phenylmethyl)-N-methyl-2-pyridinamine +1.405 1 1 1 1 1 1 1
N,N-Diethylphenylacetamide +3.355 1 1 1 1 1 1 1
N,N-Diethylphenylacetamide +3.411 1 1 1 1 1 1 1
N,N-Dihydroxy-L-tyrosine 1 1 1 1 1 1 1
N,N-Dihydroxy-L-tyrosine -3.375 1 1 1 1 1 1 1
N,N-Dimethyl-1,4-phenylenediamine 1 1 5729 1 1 1 1
N,N-Dimethyl-4-nitrosoaniline +1.398 1 1 1 1 1 1 13062
N,N-dimethylhistidine +3.05 1 1 1 1 1 1 1
N,O-Didesmethylvenlafaxine +5.287 281807 1 1 1 1 1 1
N,O-Didesmethylverapamil 1 1 1 1 1 1 1
N,O-Didesmethylverapamil +7.03 1 1 17385 1 1 1 1
N,O-Didesmethylverapamil +7.33 1 1 191266 1 1 1 1
N,O-Didesmethylverapamil +7.488 1 1 233596 1 1 1 1
N,O-Didesmethylverapamil +7.568 1 1 34003 1 1 1 1
N,O-Didesmethylverapamil +7.643 1 1 117144 1 1 1 1
N,O-Didesmethylverapamil -7.321 1 1 1 1 1 1 1
N?,N?,N?-Trimethyllysine 1 1 1 1 1 1 1
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 1 1 1 1 1 1 1
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine 1 1 1 1 1 1 1
N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide 1 1 21587 1 1 1 1
N1,N12-Diacetylspermine 1 1 1 1 1 1 1
N1,N12-Diacetylspermine +1.322 1 1 1 37349 1 1 1
N1,N5,N10-Triferuloyl spermidine 1 1 1 1 1 1 5400
N17-Dimethylindole-3-carboxaldehyde 76655 1 1 1 1 1 1
N2-(D-1-Carboxyethyl)-L-lysine 1 1 1 1 1 1 1
N2-(D-1-Carboxyethyl)-L-lysine +3.507 1 1 1 1 1 1 1
N2-(D-1-Carboxyethyl)-L-lysine -1.377 1 1 1 1 1 1 1
N2,N2-Dimethylguanosine 1 1 1 1 1 1 1
N2-Acetyl-L-aminoadipate -1.532 1 1 1 1 1 1 1
N3'-Acetylgentamicin 1 1 1 1 1 1 1
N3'-Acetylgentamicin -8.451 1 1 1 1 1 1 1
N3-Metyladenine 1 1 1 1 1 1 1
N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine 1 16062 1 1 1 1 1
N4-Phosphoagmatine -3.666 1 1 1 1 1 1 1
N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.06 34909 1 1 1 1 1 1
N6-Carbamoyl-DL-Lysine +1.619 1 1 1 1 1 1 23411
N6-Methyl-2'-deoxyadenosine +0.931 1 1 1 1 1 1 1
N6-Methyl-2'-deoxyadenosine +1.387 1 1 1 13374 1 1 1
Nabam -0.728 1 1 1 1 1 1 1
Nabam -0.848 1 1 1 1 1 1 1
NAC 1 43200 1 1 1 1 1
N-Acetyl-9-O-lactoylneuraminic acid 1 1 1 1 1 1 1
N-acetylaspartate 1 1 1 1 1 1 1
N-Acetyl-beta-D-glucosaminylamine 1 1 1 1 1 1 1
N-AcetylCilastatin 1 1 1 74149 1 1 1
N-Acetyl-D-glucosamine 1 1 1 1 1 1 1
N-Acetyl-DL-methionine +3.889 1 1 1 1 1 1 1
N-Acetyl-D-phenylalanine 1 1 1 1 1 1 1
N-Acetyl-D-quinovosamine +0.986 16223 1 1 1 1 1 1
N-Acetylglucosamine-1-phosphate 1 1 1 1 1 1 44677
N-Acetyl-L-2-amino-6-oxopimelate +1.394 1 6068 1 1 1 1 1
N-Acetyl-leucyl-leucine +4.146 1 10438 1 1 1 1 1
N-Acetyl-leu-leu-tyr 1 1 1 1 1 1 1
N-acetyl-LTE4 1 1 1 1 1 1 1
N-acetyl-LTE4 -6.49 1 1 1 1 1 1 1
N-Acetylmannosamine -0.943 1 1 1 1 1 1 1
N-Acetylmuramic acid 1 1 1 1 1 1 1
N-Acetylmuramic acid +0.947 1 1 1 1 1 1 1
N-Acetylmuramic acid +1.44 1 1 1 1 1 1 1
N-Acetylmuramoyl-Ala 1 1 1 1 1 1 18367
N-Acetylneuraminic Acid -1.068 1 1 1 1 1 1 1
N-Acetyl-p-benzoquinonimine 1 1 1 1 1 1 1
N-Acetylprocainamide 1 1 1 1 1 1 1
N-acetylsphingosine 1-phosphate 1 1 1 1 1 1 1
N-Acetylsulfadiazine 1 1 1 1 1 1 1
N-Acetylvanilalanine +1.62 1 1 1 1 1 8434 1
NAc-FnorLRF-amide 1 1 1 1 1 1 1
NAc-FnorLRF-amide +9.26 1 1 1 1 1 1 1
Nadolol 1 1 1 1 18873 1 1
Nafenopin glucuronide 1 1 1 1 1 1 1
Nafoxidine +7.002 1 1 1 1 1 1 1
Nafoxidine +7.088 1 1 1 1 1 1 1
Nalbuphine-3-sulfate 1 1 1 1 1 1 1
Naloxol 1 1 1 1 1 1 1
Naloxol +5.045 1 1 1 1 1 1 1
N-alpha-Acetyl-L-2,4-diaminobutyrate +1.127 77598 1 1 1 1 1 1
Nandrolone phenpropionate +9.892 1 1 1 1 1 1 1
Nantenine 1 1 1 1 1 1 1
Nantenine +5.625 1 1 1 1 1 1 1
Nap-Lys-OH 1 1 1 1 1 1 1
Nap-Nap-OH 1 1 1 1 1 1 1
N-arachidonoyl alanine 1 1 1 1 1 1 1
Narbomycin 18792 1 1 1 1 1 1
Navenone A 1 1 19756 1 1 1 1
NBD-FTY720 phenoxy 1 1 1 1 18281 1 1
NBD-FTY720 phenoxy +6.222 1 1 1 1 18322 1 1
NBD-FTY720 phenoxy +6.413 1 1 1 1 29464 1 1
N-Benzoyl-4-methoxyanthranilate 1 1 1 1 1 1 1
N-Benzoyl-4-methoxyanthranilate -5.379 1 1 1 1 1 1 1
N-Benzoyl-D-arginine-4-nitroanilide 1 1 1 1 1 1 1
N-Benzylformamide +1.284 1 1 1 1 1 1 1
N-Benzylformamide -4.485 1 1 1 1 1 1 1
N-Benzyloxycarbonylglycine +1.391 1 19939 1 1 1 1 1
n-Butyl-2-cyanoacrylate +1.666 1 1 1 1 1 1 1
n-Butylbenzene +10.222 1 1 1 1 1 1 1
n-Butylbenzene +10.398 1 1 1 1 1 1 1
N-Carboxyethyl-?-aminobutyric acid +1.402 1 1 1 1 1 1 1
N-cis-tetradec-9Z-enoyl-L-Homoserine lactone +10.459 1 16967 1 1 1 1 1
N-Cyclohexylformamide 1 1 1 1 1 1 1
N-Cyclohexylformamide +2.777 1 1 1 1 1 1 1
N-Cyclopropylammeline 1 1 13602 1 1 1 1
N-Dealkylzuclopenthixol 1 1 1 1 1 1 1
N-Dealkylzuclopenthixol sulfoxide 1 1 1 1 1 1 1
N-depyridomethyl-Indinavir +7.395 1 1 1 1 1 1 6649
N-depyridomethyl-Indinavir +8.33 1 1 1 1 1 1 1
N-Desmethylclobazam 1 1 1 1 52817 1 1
N-Desmethyldiphenhydramine 1 1 16235 1 1 1 1
N-Desmethylmifepristone (RU 42633) 1 1 1 1 1 1 1
N-Desmethylmifepristone (RU 42633) +5.66 1 1 1 1 1 1 1
N-Desmethyltolmetin +3.46 1 1 1 1 1 1 1
N-Desmethyltrifluoperazine 1 1 1 1 1 1 1
N-Despropylpergolide +1.279 1 1 16292 1 1 1 1
N-Despropylpergolide +3.454 1 1 1 1 1 1 1
N-D-Glucosylarylamine +3.184 1 1 1 1 1 1 1
N-D-Glucosylarylamine +3.572 1 1 1 1 1 1 1
N-Didesethylquinagolide sulfate 1 1 1 1 1 1 1
N-D-Ribosylpurine +1.061 1 1 1 1 1 1 1
Neamine (Neomycin A) 1 15689 1 1 1 1 1
Nebramycin factor 5' +5.446 1 1 1 1 1 1 1
Nebramycin factor 5' +5.997 1 1 1 1 1 1 1
Neocnidilide 1 1 1 1 1 1 1
Neocnidilide -9.902 1 1 1 1 1 1 1
Neoilludin A +4.488 39313 1 1 1 1 1 1
Neoilludin A -6.808 1 1 1 1 1 1 1
Neoisostegane 1 1 1 1 1 1 1
Neolinustatin 1 1 1 1 1 1 1
Neostigmine 1 1 1 1 1 1 1
Neurosporaxanthin beta-D-glucopyranoside 1 1 1 1 1 1 1
N-Feruloylglycine 1 1 1 1 1 1 1
N-Feruloylglycine +3.534 1 1 1 1 6628 1 1
N-heptanoyl-homoserine lactone 1 1 1 1 1 1 1
N-heptanoyl-homoserine lactone +5.802 1 1 1 1 1 1 1
N-Hydroxy-1-aminonaphthalene +3.565 1 1 1 1 1 1 1
N-Hydroxy-L-phenylalanine +0.948 1 1 1 1 1 1 1
N-Hydroxy-L-phenylalanine +1.631 1 1 1 1 1 1 1
N-Hydroxy-L-phenylalanine +1.656 1 1 1 1 6893 1 1
N-Hydroxy-L-phenylalanine +4.289 1 1 1 1 1 1 225411
N-Hydroxy-L-phenylalanine +5.05 1 1 1 1 1 1 46450
N-Hydroxy-L-phenylalanine +5.798 1 1 1 1 1 1 1
N-Hydroxy-L-phenylalanine +6.422 1 1 1 1 1 1 1
N-Hydroxynorcocaine +1.177 1 1 1 1 1 1 1
N-Hydroxypentobarbital +1.138 1 1 1 1 1 1 1
N-Hydroxypentobarbital +1.637 1 1 1 1 1 1 1
Nicotinamide riboside +5.058 1 1 1 1 1 1 1
Nicotinate D-ribonucleoside +3.493 1 10383 1 1 1 1 1
Nicotinate D-ribonucleoside +3.54 1 10756 1 1 1 1 1
Nigerose (Sakebiose) 1 1 1 60494 1 1 1
N-Isopropylterephthalaldehydamide 1 1 1 1 1 1 51595
N-isovalerylglycine +1.016 1 1 1 1 1 1 1
Nitenpyram 1 1 1 1 1 1 1
Nitramine +5.004 1 1 1 1 1 1 16317
Nitrapyrin 1 1 1 1 1 1 1
Nitrilacarb 1 1 1 1 1 1 1
Nitrilacarb +4.093 1 1 1 1 1 1 1
Nitrothal-isopropyl 1 1 1 1 1 1 44565
Nitrothal-isopropyl +3.874 41805 1 1 1 1 1 1
Nizatidine 16777 1 1 1 1 1 1
N-methyl hexanamide 1 1 26455 1 1 1 1
N-methyl hexanamide +0.867 1 41808 1 1 1 1 1
N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine 1 1 572258 1 1 1 1
N-Methylanthranilic Acid -3.841 1 1 1 1 1 1 1
N-methyl-Gabapentin +0.868 1 17622 1 1 1 1 1
N-methyl-Gabapentin +4.193 1 1 1 1 1 1 1
N-Methylpelletierine 1 1 1 1 1 1 1
N-Methylpelletierine +3.828 1 1 41697 1 1 1 1
N-Methylpelletierine +3.909 1 1 43821 1 1 1 1
N-Methylpelletierine +4.099 1 1 1 1 21997 1 1
N-Methylpelletierine +4.819 1 1 1 1 1 1 1
N-methylundec-10-enamide +6.143 1 1 1 1 1 1 1
N'-Nitrosoanabasine -9.708 1 1 1 1 1 1 1
N-Nitroso-N-methylurethane +0.914 1 1 1 10080 1 1 1
N-Nitroso-N-methylurethane +1.627 1 1 9575 1 1 1 1
N-Nitrosoproline 1 1 1 1 1 1 1
Nobilin +7.143 1 1 1 1 1 1 1
Nodakenin 1 1 1 1 1 1 1
N-oleoyl GABA 1 1 1 16616 1 1 1
N-oleoyl glutamine 1 1 1 1 1 1 1
N-Oleoyl Glycine 1 1 1 1 1 1 1
N-oleoyl phenylalanine 1 1 1 1 1 1 1
N-oleoyl phenylalanine +7.271 1 5557 1 1 1 1 1
Nonate +3.493 27829 1 1 1 1 1 1
Nonate +4.092 52616 1 1 1 1 1 1
Nonate -3.863 1 1 1 1 1 1 1
Nonate -4.074 1 1 1 1 1 1 1
Norbixin 1 1 1 1 1 1 1
Norcholestenol iodomethyl (131 I) 24641 1 1 1 1 1 1
Norcholestenol iodomethyl (131 I) +4.759 43124 1 1 1 1 1 1
Norcisapride 1 1 1 1 1 1 1
Norcocaine nitroxide +3.108 1 11982 1 1 1 1 1
Norcocaine nitroxide +4.256 1 1 1 1 1 1 1
Norcodeine +3.648 1 1 1 1 1 1 1
Norcodeine +6.196 1 1 1 12498 1 1 1
Norfloxacin 1 1 17162 1 1 1 1
Norgestimate 1 1 1 1 1 1 1
Norketamine 1 1 1 1 1 1 10029
Normeperidinic acid +0.937 1 1 41647 1 1 1 1
Normeperidinic acid +1.621 1 1 1 1 1 1 1
Normeperidinic acid glucuronide +0.884 1 1 15009 1 1 1 1
Normeperidinic acid glucuronide +1.62 1 1 1 1 1 1 1
Normeperidinic acid glucuronide +3.076 1 23400 1 1 1 1 1
Normorphine 3-glucuronide 22937 1 1 1 1 1 1
Northienamycin 1 1 1 1 1 1 7851
Norvisnagin 1 1 1 1 1 1 18467
NPC 1 1 1 1 1 1 1
n-Pentadecylamine 1 1 1 1 1 1 1
n-Propyl gallate 1 1 1 1 1 1 1
n-Propyl gallate -3.669 1 1 1 1 1 1 1
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate 1 1 1 1 1 1 1
NS-5 1 1 1 1 1 1 1
N-stearoyl glutamine +9.354 1 1 1 1 1 1 1
N-stearoyl tyrosine +7.271 1 1 1 1 1 1 1
NU 7026 1 1 16246 1 1 1 1
NU 7026 +7.377 10338 1 1 1 1 1 1
NU 7026 -7.365 1 1 1 1 1 1 1
N-undecanoyl-L-Homoserine lactone 1 1 23340 1 1 1 1
N-undecanoyl-L-Homoserine lactone +4.742 1 1 1 1 1 1 1
Nupharamine 1 1 1 1 1 1 1
Nupharamine +4.077 1 1 1 1 1 1 1
Nupharidine +6.19 1 1 1 1 1 1 1
O-?-D-Glucosylzeatin 1 1 1 1 1 1 1
O-?-D-Xylosylzeatin +1.091 1 1 1 1 1 1 1
O-11 1 1 1 1 1 1 1
O6-Methyl-2'-deoxyguanosine +1.845 1 1 1 1 1 1 1
O-Acetylcypholophine -7.288 1 1 1 1 1 1 1
O-Acetylhomoserine -1.387 1 1 1 1 1 1 1
Obacunone 1 1 1 1 1 1 1
Obliquine 1 1 1 1 1 1 1
O-butanoyl-carnitine +1.62 1 1 1 1 1 1 1
Octanoic acid, 3-amino-, (1)- +4.614 1 1 1 1 1 1 1
Octanoylglucuronide 1 1 1 1 1 1 1
O-Desmethylvenlafaxine 190784 1 1 1 1 1 1
O-Desmethylverapamil 1 1 389624 1 1 1 1
O-Desmethylverapamil +7.677 1 1 85176 1 1 1 1
O-Desmethylverapamil +8.068 1 1 240182 1 1 1 1
Olanzapine +1.68 1 1 1 1 1 1 1
Olanzapine +2.24 1 1 1 1 1 1 1
Olanzapine +2.515 1 1 1 1 1 1 1
Olanzapine -3.2 1 1 1 1 1 1 1
Oleandomycin 1 1 1 1 1 1 1
Olivacine 1 1 1 1 1 1 1
Olivacine +3.674 1 1 1 1 1 1 1
Olomoucine +3.472 1 1 1 1 1 1 1
Olprinone +1.86 11449 1 1 1 1 1 1
Olprinone +2.986 30664 1 1 1 1 1 1
Olprinone +3.185 1 134174 1 1 1 1 1
omega-3-Arachidonic acid 1 1 1 1 1 1 1
omega-Carboxy-N-acetyl-LTE4 -7.759 1 1 1 1 1 1 1
omega-Carboxy-N-acetyl-LTE4 -7.876 1 1 1 1 1 1 1
Omethoate 1 1 1 1 1 1 1
Onchidal +9.342 1 1 1 1 1 12970 1
Ondansetron 1 1 1 1 1 1 1
O-Phosphoviomycin 1 1 1 1 1 1 1
ORG 20599 1 1 9761 1 1 1 1
Oscillatoxin A 1 1 1 1 1 1 1
Oscillatoxin A -8.072 1 1 1 1 1 1 1
Oscillatoxin A -8.42 1 1 1 1 1 1 1
Oscillatoxin A -8.547 1 1 1 1 1 1 1
Osthol 31948 1 1 1 1 1 1
OTK 1 1 1 1 30340 1 1
Otonecine +3.831 1 1 1 1 9412 1 1
Ovaliflavanone B 1 1 10712 1 1 1 1
Ovaliflavanone B +1.395 1 1 12923 1 1 1 1
Oxaloglutarate 1 1 1 1 1 1 1
Oxaloglutarate -2.508 1 1 1 1 1 1 1
Oxaloglutarate -2.544 1 1 1 1 1 1 1
Oxamflatin 1 1 1 1 1 1 146390
Oxandrolone 1 1 1 1 1 1 1
Oxaprozin 1 17814 1 1 1 1 1
Oxaprozin +5.087 1 1 1 1 15101 1 1
Oxaprozin +5.122 1 1 1 1 1 1 1
Oxfendazole 1 1 1 1 1 1 33841
Oxidized dinoflagellate luciferin 1 1 1 1 1 1 10544
Oxonic acid 1 1 1 1 1 1 1
Oxprenolol glucuronide 1 1 1 1 1 1 1
o-Xylene 1 1 1 1 1 1 1
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol 1 1 1 1 1 1 1
p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid -5.066 1 1 1 1 1 1 1
PA(10:0/10:0)[U] 1 1 9736 1 1 1 1
PA(12:0/20:4(5Z,8Z,11Z,14Z)) 1 1 1 9752 1 1 1
PA(13:0/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1
PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 7915 1 1 1 1 1 1
PA(18:2(9Z,12Z)/0:0) 1 1 1 1 1 1 1
PA(18:2(9Z,12Z)/0:0) +9.891 1 1 1 1 1 1 1
PA(18:3(6Z,9Z,12Z)/0:0) 1 1 1 1 1 1 1
PA(19:3(10Z,13Z,16Z)/0:0) 1 1 1 1 1 1 1
PA(20:1(11Z)/14:0) 1 1 1 1 1 1 1
PA(20:2(11Z,14Z)/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) 1 1 1 1 1 6378 1
PA(21:0/0:0) 17079 1 1 1 1 1 1
PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +13.121 1 1 1 1 1 1 10111
PA(O-18:0/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1
PA(O-20:0/14:0) 1 1 1 1 1 1 1
PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1
Paclobutrazol +4.311 1 1 1 1 1 1 1
Paeonilactone C 1 1 1 1 1 1 1
Palmitoleoyl 3-carbacyclic Phosphatidic Acid 1 1 9097 1 1 1 1
Palmitoyl dopamine 1 1 1 1 1 1 1
Palmityl Trifluoromethyl Ketone 1 1 1 1 1 1 1
Panaxynol 1 1 8748 1 1 1 1
Panfuran S 1 1 1 1 1 1 1
Panfuran S +0.973 1 1 1 1 1 1 1
Pantothenic Acid -1.395 1 1 1 1 1 1 1
para-Anisidine +3.94 1 1 1 1 1 1 22987
para-Cresidine +2.667 1 1 1 1 1 1 1
para-Phenylenediamine +0.869 1 18933 1 1 1 1 1
Parrisaponin 1 1 1 1 1 1 1
Parsonsine 1 1 1 51986 1 1 1
Paucin 1 1 1 1 1 1 1
PC(0:0/8:0)[U] 1 1 1 1 1 1 1
PC(O-18:0/O-18:0)[U] 1 1 1 1 1 1 1
p-Coumaroylputrescine +1.404 1 1 1 1 1 1 1
p-Coumaroylputrescine +3.809 1 1 1 1 1 1 1
p-Coumaroylputrescine +4.201 1 1 1 1 1 1 1
PD 98059 1 1 15004 1 1 1 1
PE(13:0/0:0) +5.539 1 1 1 1 1 1 1
PE(15:0/0:0) 1 1 1 1 1 1 1
PE(16:0/0:0) 1 1 1 1 1 1 1
PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) 1 1 1 1 1 1 1
PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) -0.884 1 1 1 1 1 1 1
PE(16:1(9Z)/0:0) +5.642 1 1 1 1 1 1 1
PE(18:2(9Z,12Z)/0:0) +6.386 1 1 1 1 1 1 1
PE(18:3(6Z,9Z,12Z)/0:0) 1 8410 1 1 1 1 1
PE(18:3(6Z,9Z,12Z)/16:0) 1 1 1 1 1 1 1
PE(18:3(9Z,12Z,15Z)/16:1(9Z)) 1 1 1 1 1 1 1
PE(18:4(6Z,9Z,12Z,15Z)/0:0) +5.34 1 1 1 1 1 1 1
PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) 1 1 1 1 1 1 1
PE(20:3(8Z,11Z,14Z)/0:0) 1 1 1 1 1 1 1
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) -0.892 1 1 1 1 1 1 1
PE(22:1(11Z)/0:0) 1 1 1 18622 1 1 1
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1
PE(24:0/22:4(7Z,10Z,13Z,16Z)) -14.089 1 1 1 1 1 1 1
PE(9:0/9:0)[U] +6.47 1 1 1 1 1 1 1
PE(O-16:0/0:0) 1 1 1 1 1 1 1
PE(O-20:0/18:0) -13.74 1 1 1 1 1 1 1
PE(O-20:0/20:3(8Z,11Z,14Z)) 1 1 1 1 1 1 1
PE(P-16:0/16:1(9Z)) 1 1 1 1 1 1 1
PE(P-16:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PE(P-18:0/16:1(9Z)) 1 1 1 1 1 1 1
Pelargonyl acetic acid 1 1 1 1 1 1 1
Pencycuron 1 1 1 1 1 1 1
Pendimethalin +3.811 1 1 1 1 1 1 1
Pendimethalin +4.205 1 1 1 1 1 1 1
Pendimethalin +6.202 1 1 1 1 1 1 1
Penicillamine disulfide 1 1 1 1 1 1 7185
Penicillic acid +3.266 1 1 1 1 1 1 1
Penicillic acid +3.532 1 1 1 1 1 1 1
Penicillic acid -3.082 1 1 1 1 1 1 1
Penicillic acid -3.512 1 1 1 1 1 1 1
Penicillic acid -3.709 1 1 1 1 1 1 1
Penicillin G 1 1 1 1 1 1 16266
Penicillin O 1 1 1 1 1 1 1
Pentacarboxyl porphyrinogen III +3.596 1 1 1 1 9897 1 1
Pentaglutamyl folate 1 1 1 1 1 1 1
Pentahomomethionine 1 1 14397 1 1 1 1
Perindopril lactam 1 1 1 1 1 1 1
Perindoprilat lactam A +6.492 1 1 1 1 1 1 1
Permethrin 1 1 1 1 1 1 1
Permethrin -4.486 1 1 1 1 1 1 1
Petalopurpurenol 1 1 1 1 1 1 1
Petasitenine +1.193 1 1 1 1 1 1 1
PF-622 +5.645 1 1 1 1 1 1 1
PG(12:0/19:0) 1 1 1 1 1 1 1
PG(13:0/0:0) 1 1 1 1 1 1 1
PG(13:0/22:0) 1 1 1 1 1 1 1
PG(14:0/0:0) 1 1 1 1 1 1 1
PG(14:0/0:0) -6.902 1 1 1 1 1 1 1
PG(14:0/0:0) -7.287 1 1 1 1 1 1 1
PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) 1 1 1 1 1 1 1
PG(18:2(9Z,12Z)/0:0) -9.057 1 1 1 1 1 1 1
PG(19:1(9Z)/0:0) 1 1 1 1 1 1 1
PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +9.906 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(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.077 1 1 1 1 1 1 1
PG(O-18:0/17:0) 1 1 1 1 1 1 1
PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1
PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.056 1 1 1 1 1 1 1
PGE3 1,15-lactone 1 1 1 1 1 1 1
PGI2-EA 1 1 1 1 1 1 1
Phaclofen 1 1 1 1 1 1 1
Phaseolic acid 1 1 1 14644 1 1 1
Phe Arg Ala 1 1 1 1 1 1 1
Phe Cys +4.014 1 1 1 1 1 1 70337
Phe Cys +4.12 1 1 1 1 1 1 57042
Phe Gln Gly 1 1 18308 1 1 1 1
Phe Glu Glu 1 1 1 1 1 1 1
Phe Gly Lys 1 1 1 1 1 1 1
Phe His Arg 1 1 1 1 1 1 1
Phe His Asp 1 1 12624 1 1 1 1
Phe Leu Glu 1 1 1 1 1 1 1
Phe Met Pro 1 1 1 1 1 1 1
Phe Phe Cys 1 1 1 1 1 1 1
Phe Phe Thr 1 1 1 1 1 1 1
Phe Pro Ile +5.447 1 1 1 1 1 1 1
Phe Pro Ser 1 1 1 1 1 1 1
Phe Ser 1 1 1 1 1 1 1
Phe Thr +1.149 26882 1 1 1 1 1 1
Phe Thr +3.352 1 1 1 1 1 1 1
Phe Thr His 1 1 1 1 16249 1 1
Phe Trp Phe 1 1 1 1 1 1 1
Phe Val Lys 1 1 1 1 1 1 1
Phenazepam 1 1 1 1 1 1 1
Phenethylamine glucuronide 1 1 1 1 1 1 1
Phenisopham 1 1 1 1 1 1 1
Phenisopham -6.694 1 1 1 1 1 1 1
Phenkapton +0.877 1 1 1 1 1 1 1
Phenmedipham +5.368 1 1 1 1 1 1 93561
Phenolsulfonphthalein 1 1 1 1 1 1 1
Phenyl acetate 1 1 1 1 1 1 1
Phenyl acetate +1.665 1 1 1 1 1 1 137096
Phenyl acetate +1.678 1 1 9999 1 1 1 1
Phenyl acetate +1.687 1 1 1 1 1 1 42853
Phenyl acetate -3.519 1 1 1 1 1 1 1
Phenyl beta-D-glucopyranoside 1 7246 1 1 1 1 1
Phenyl beta-D-glucopyranoside +4.015 1 1 1 1 1 1 1
Phenyl glucuronide +1.32 1 1 1 12425 1 1 1
Phenyl glucuronide -3.183 1 1 1 1 1 1 1
Phenyl glucuronide -3.744 1 1 1 1 1 1 1
Phenyl glucuronide -4.051 1 1 1 1 1 1 1
Phenylacetothiohydroximate 1 1 1 1 1 1 1
Phenylacetylglycine dimethylamide +1.283 1 1 40673 1 1 1 1
Phenyltoloxamine 1 1 1 1 1 1 1
Phe-Trp-OH 1 1 1 1 1 1 1
Phe-Trp-OH -4.461 1 1 1 1 1 1 1
Phosphamidon 1 1 1 8087 1 1 1
Phosphodimethylethanolamine +1.6 49754 1 1 1 1 1 1
Phospho-L-serine 1 1 1 1 1 1 11720
p-Hydroxymeperidine 1 1 1 1 1 1 1
p-Hydroxynorpropoxyphene 1 1 1 1 1 1 1
p-Hydroxyphenylacetothiohydroximate 1 1 1 1 1 1 1
p-Hydroxyphenylacetothiohydroximate -4.043 1 1 1 1 1 1 1
p-Hydroxyphenylacetothiohydroximate -4.149 1 1 1 1 1 1 1
p-Hydroxyphenylacetothiohydroximate -5.001 1 1 1 1 1 1 1
p-Hydroxyphenylacetothiohydroximate -6.896 1 1 1 1 1 1 1
p-Hydroxyphenytoin glucuronide 1 1 1 1 1 18600 1
p-Hydroxytriamterene +3.073 1 1 1 1 1 1 1
Phyllalbine +4.173 1 1 1 1 1 1 1
Physoperuvine +3.168 1 1 38040 1 1 1 1
Physoperuvine +3.608 1 1 8453 1 1 1 1
Physoperuvine +3.689 1 1 8185 1 1 1 1
Phytolaccoside B 1 1 1 1 1 1 1
Phytuberin +1.145 1 1 1 1 1 1 1
Phytuberin +12.287 1 1 1 1 1 1 1
Phytuberin +4.556 1 1 1 1 67043 1 1
Phytuberin -13.112 1 1 1 1 1 1 1
Phytuberin -9.52 1 1 1 1 1 1 1
Phytuberin -9.886 1 1 1 1 1 1 1
PI(12:0/12:0) +11.881 1 1 1 1 1 1 5435
PI(12:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(12:0/18:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(12:0/20:4(5Z,8Z,11Z,14Z)) +7.912 1 1 1 1 1 1 1
PI(12:0/20:4(5Z,8Z,11Z,14Z)) -7.02 1 1 1 1 1 1 1
PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) -7.83 1 1 1 1 1 1 1
PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) -7.865 1 1 1 1 1 1 1
PI(13:0/21:0) +7.207 1 1 1 1 1 1 1
PI(13:0/21:0) -8.196 1 1 1 1 1 1 1
PI(14:1(9Z)/14:1(9Z)) 1 1 1 1 1 1 1
PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) -9.233 1 1 1 1 1 1 1
PI(16:0/18:2(9Z,12Z)) -8.443 1 1 1 1 1 1 1
PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -10.587 1 1 1 1 1 1 1
PI(17:0/0:0) 1 1 1 1 1 1 1
PI(17:0/13:0) 1 1 1 1 1 1 1
PI(17:1(9Z)/0:0) 1 1 1 1 1 1 1
PI(17:1(9Z)/0:0) -7.406 1 1 1 1 1 1 1
PI(17:1(9Z)/0:0) -7.535 1 1 1 1 1 1 1
PI(18:0/16:1(9Z)) +9.057 1 1 1 1 1 1 1
PI(18:0/16:1(9Z)) -7.771 1 1 1 1 1 1 1
PI(18:3(6Z,9Z,12Z)/18:0) 1 1 1 1 1 1 1
PI(19:1(9Z)/0:0) 1 1 1 1 1 1 1
PI(19:1(9Z)/18:2(9Z,12Z)) -9.709 1 1 1 1 1 1 1
PI(20:1(11Z)/0:0) 1 1 1 1 1 1 1
PI(20:2(11Z,14Z)/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(20:3(8Z,11Z,14Z)/12:0) 1 1 1 1 1 1 1
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 12075 1 1 1 1 1 1
PI(22:0/18:3(9Z,12Z,15Z)) 1 1 1 1 1 1 1
PI(22:1(11Z)/0:0) +6.283 2946736 1 1 1 1 1 1
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) 1 1 1 1 1 1 1
PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PI(P-16:0/12:0) 1 1 1 1 1 1 1
PI(P-16:0/16:0) 1 1 1 1 1 1 1
PI(P-16:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1
PI(P-20:0/17:2(9Z,12Z)) +9.077 1 1 1 1 1 1 1
Piceid 1 11223 1 1 1 1 1
Picein 1 1 1 1 1 1 1
Picrasin A 1 1 1 1 1 1 1
Picrasin A +7.538 1 1 1 1 1 1 1
Pilocarpidine 1 1 506827 1 1 1 1
Pimelea factor P2 1 1 1 1 1 1 1
Pimelic Diphenylamide 106 1 1 1 1 1 1 1
Pimethixene 1 1 17987 1 1 1 1
Pinacidil +5.249 1 1 1 1 1 1 1
Pinacidil-N-Oxide +5.171 1 1 1 1 1 1 1
PIP(16:0/20:2(11Z,14Z)) 1 1 1 1 1 1 1
Piperaduncin B 1 1 1 1 1 1 1
Piperaduncin B -7.863 1 1 1 1 1 1 1
Piperaduncin B -8.446 1 1 1 1 1 1 1
Piperazine, 1-(3-chlorophenyl)- (m-CPP) 25372 1 1 1 1 1 1
Piperidine +1.622 1 52363 1 1 1 1 1
Piperidine +2.228 1 1 28882 1 1 1 1
Piperonal 1 1 1 1 1 1 1
Piperyline 1 1 1 1 1 1 1
Pirbuterol 1 1 21367 1 1 1 1
Pirbuterol +2.589 1 1 1 32938 1 1 1
Pirenperone 1 1 1 1 1 1 1
Pirenzepine 1 7940 1 1 1 1 1
Pirenzepine +5.02 1 5904 1 1 1 1 1
Pirimicarb +1.698 1 1 13770 1 1 1 1
Pirimicarb +3.509 1 1 21634 1 1 1 1
Piscidic Acid +1.324 1 1 1 1 1 1 1
Pivalic acid -3.943 1 1 1 1 1 1 1
Pivampicillin 1 1 1 1 1 1 1
p-Lactophenetide +1.825 1 1 1 1 1 1 1
p-Lactophenetide +3.62 1 1 1 1 1 1 1
Platycodin D 1 1 1 1 1 1 11990
Platycodin D -6.898 1 1 1 1 1 1 1
Platydesmine +3.625 1 1 1 1 1 1 1
Platydesmine +5.762 1 1 1 1 1 1 1
Pleurostyline +5.791 1 1 8239 1 1 1 1
p-Nitroglutethimide 1 1 1 1 1 1 1
Podolide +3.566 1 1 1 1 1 1 1
Polisteskinin JT 1 1 1 1 1 1 1
Polygonolide 61221 1 1 1 1 1 1
Polygonolide +3.138 30878 1 1 1 1 1 1
Polygonolide +4.15 61019 1 1 1 1 1 1
Pongamoside B 1 1 1 1 1 1 1
Porphobilinogen 1 9681 1 1 1 1 1
Porphyrin 28035 1 1 1 1 1 1
Powelline 1 1 1 1 1 1 1
Powelline +3.686 1 1 1 1 1 1 1
p-Phenetidine 1 1 1 1 1 1 1
p-Phenetidine -5.984 1 1 1 1 1 1 1
p-Phenetidine -6.079 1 1 1 1 1 1 1
PPOH 1 1 1 1 1 1 1
Practolol +6.0 1 1 1 1 1 1 1
Pralidoxime 1 19843 1 1 1 1 1
Prasterone sulfate -7.292 1 1 1 1 1 1 1
Pratensin A 1 1 1 1 1 1 1
pravastatin dihydrodiol 1 1 1 1 1 1 1
Pregna-4,16-diene-3,11,20-trione -10.567 1 1 1 1 1 1 1
Pregna-4,16-diene-3,11,20-trione -11.035 1 1 1 1 1 1 1
Prenalterol 1 1 1 1 1 1 1
Prenyletin +3.214 1 1 1 1 1 1 1
Prenyl-L-cysteine 1 1 1 1 1 1 1
Prenyl-L-cysteine -4.617 1 1 1 1 1 1 1
Presqualene diphosphate 1 1 1 1 1 1 1
Presqualene diphosphate -5.369 1 1 1 1 1 1 1
Pridinol 1 1 1 1 1 1 1
Prinomide 1 1 1 1 1 1 1
Pro Arg +4.29 1 1 1 1 1 1 1
Pro Arg Pro 1 1 1 1 1 1 1
Pro Arg Pro +5.726 1 1 1 1 1 1 1
Pro Arg Val 1 1 1 1 1 1 1
Pro Asn 1 1 43066 1 1 1 1
Pro Gln Glu 1 1 1 1 1 1 1
Pro Glu Ile 1 1 1 1 1 1 1
Pro Glu Ile +1.395 1 9595 1 1 1 1 1
Pro Glu Pro 1 1 1 1 1 1 1
Pro Glu Pro +3.59 1 1 1 1 1 1 1
Pro Gly Pro 1 1 1 1 1 1 1
Pro Gly Tyr 1 1 1 1 1 1 1
Pro His Pro 1 1 1 1 1 1 1
Pro Ile Val 1 15675 1 1 1 1 1
Pro Lys Ala +4.179 1 1 1 1 1 1 1
Pro Lys Gln 34061 1 1 1 1 1 1
Pro Met 1 1 1 1 1 1 1
Pro Met +3.715 1 1 40255 1 1 1 1
Pro Met +4.429 1 1 1 1 1 1 1
Pro Phe 1 1 1 1 1 1 1
Pro Phe Tyr 1 1 1 1 1 1 1
Pro Pro Ala 1 1 1 1 1 1 1
Pro Pro Arg -7.624 1 1 1 1 1 1 1
Pro Pro His 1 1 1 1 1 1 1
Pro Pro Lys 1 1 29141 1 1 1 1
Pro Pro Lys +1.077 1 20393 1 1 1 1 1
Pro Pro Met -4.715 1 1 1 1 1 1 1
Pro Pro Val 1 1 1 1 1 1 1
Pro Pro Val +4.028 1 1 1 1 1 1 1
Pro Ser Asp 1 1 1 1 1 1 1
Pro Thr Leu 1 1 8562 1 1 1 1
Pro Trp Met 80000 1 1 1 1 1 1
Pro Val -3.413 1 1 1 1 1 1 1
Pro Val Asn 1 1 1 1 1 1 1
Proacacipetalin 1 1 1 1 1 1 1
Proacacipetalin -5.372 1 1 1 1 1 1 1
Probenazole 1 1 42116 1 1 1 1
Procaterol +6.215 1 1 1 1 1 1 20765
Procaterol +7.089 1 1 1 1 1 1 26516
Progeldanamycin 1 1 1 1 1 1 1
Prohydrojasmon 1 1 1 1 1 1 1
Promacyl +3.81 1 1 1 1 1 1 1
Promazine 1 1 1 1 1 1 1
Propanoylagmatine 1 1 1 18984 1 1 1
Propargite 1 1 1 1 1 1 1
Propham 1 1 1 1 1 1 1
Propionylglycine +1.202 1 1 1 1 12625 1 1
Propionyl-L-carnitine 1 1 16292 1 1 1 1
Propionyl-L-carnitine +4.672 27750 1 1 1 1 1 1
Propoxur +3.43 19056 1 1 1 1 1 1
Propoxur +3.502 1 1 1 1 1 1 1
Propranolol glucuronide 1 1 1 1 1 1 12544
Propranolol glucuronide +5.213 1 1 1 1 1 1 21143
Proscillaridin A -6.892 1 1 1 1 1 1 1
Proscillaridin A -8.878 1 1 1 1 1 1 1
Prosolanapyrone III +1.403 1 1 1 1 1 1 1
Prosopinine 1 1 1 1 1 1 1
Prosulfocarb 1 1 1 1 1 1 1
Prothiocarb 1 1 1 1 1 1 1
Prothiocarb +1.042 1 11533 1 1 1 1 1
protoporphyrin IX 1 1 1 1 1 1 1
protoporphyrin IX -8.266 1 1 1 1 1 1 1
Protoveratrine A 10115 1 1 1 1 1 1
PS(12:0/0:0) 1 1 1 1 1 1 1
PS(12:0/18:3(6Z,9Z,12Z)) 1 1 1 1 1 1 1
PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 17439 1 1 1 1 1 1
PS(14:1(9Z)/0:0) 1 1 1 1 1 1 28584
PS(14:1(9Z)/0:0) +5.955 1 1 1 1 1 1 12929
PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 1 1 1
PS(15:1(9Z)/17:1(9Z)) 1 1 1 1 1 1 1
PS(16:0/0:0) 1 1 1 1 1 1 1
PS(16:0/0:0) -6.43 1 1 1 1 1 1 1
PS(17:0/22:1(11Z)) +12.13 1 1 1 1 1 1 1
PS(18:1(9Z)/0:0) -7.274 1 1 1 1 1 1 1
PS(18:2(9Z,12Z)/12:0) 1 1 1 1 1 1 1
PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1 24070 1 1 1 1 1
PS(20:1(11Z)/0:0) 1 1 1 1 1 1 1
PS(20:1(11Z)/14:0) 1 1 1 1 1 1 1
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z)) 22411 1 1 1 1 1 1
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1
PS(O-20:0/16:0) 1 1 1 18958 1 1 1
PS(P-16:0/0:0) 1 1 1 1 1 1 1
PS(P-18:0/0:0) 1 1 1 1 1 1 1
PS(P-18:0/0:0) +6.814 1 1 1 36899 1 1 1
Pseudaminic acid 9417 1 1 1 1 1 1
Pseudaminic acid +1.007 1 1 1 22291 1 1 1
Pseudaminic acid -3.415 1 1 1 1 1 1 1
Pseudolycorine +4.255 1 1 1 1 1 1 1
Pseudopelletierine 19594 1 1 1 1 1 1
Pseudopelletierine +1.628 1 1 1 1 1 1 1
Pseudorhodomyrtoxin 1 1 1 1 1 1 1
Pseudouridine -1.094 1 1 1 1 1 1 1
Psilocybin 1 1 1 1 1 1 1
PSN375963 46300 1 1 1 1 1 1
PSN632408 1 1 1 1 1 1 1
PSN632408 +10.371 1 1 1 1 1 1 1
PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl) 1 1 1 1 1 1 1
PtdIns-(5)-P1 (1,2-dipalmitoyl) 1 1 1 1 1 1 1
Putrescine 1 1 1 1 1 1 1
Pymetrozine +3.262 1 1 11765 1 1 1 1
Pyocyanine 1 33955 1 1 1 1 1
Pyracarbolid 1 1 1 1 1 1 1
Pyrazinamide 1 1 1 1 1 1 1
Pyributicarb 1 1 1 1 1 1 1
Pyridoxamine-5'-Phosphate 1 1 1 1 1 1 1
Pyroquilon +3.979 1 1 1 1 1 1 1
Quercetagetin 5,6,7,3',4'-pentamethyl ether 1 1 1 1 1 1 1
Quercetin 3-(2''-galoylrutinoside) 1 1 1 1 1 1 1
Quercetin 3-O-(6-O-malonyl-?-D-glucoside) 1 1 1 1 1 1 1
Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside 1 1 1 1 1 1 1
Queuine +2.659 1 1 1 1 1 1 1
Quinacetol +4.446 1 1 1 1 1 1 1
Quinamide Isopropylidene +1.689 1 1 1 1 1 1 1
Quinaprilat 1 1 1 1 1 1 27756
Quinidine-10,11-dihydrodiol 1 1 1 1 1 1 13988
Quinoxaline 1 1 1 1 1 1 1
Ranunculin 1 1 1 1 1 1 1
Raucaffricine 1 1 1 1 1 1 1
Remikiren +6.137 9211 1 1 1 1 1 1
Repin 1 1 1 1 1 1 1
Repin +5.517 1 1 1 1 1 1 1
Repin -5.736 1 1 1 1 1 1 1
Repin -6.115 1 1 1 1 1 1 1
Resolvin D4 +5.591 74151 1 1 1 1 1 1
Resolvin D4 +5.753 1 1 1 1 1 1 1
Resolvin E2 1 1 1 1 1 1 1
Retinyl glucuronide 1 1 1 1 1 1 1
Retinyl glucuronide +7.276 1 1 1 1 1 1 1
Retreversine 1 1 1 1 1 1 19740
Retronecine 1 1 1 1 1 1 1
Retronecine +4.491 1 1 1 1 1 1 1
Retusoquinone +6.804 1 22438 1 1 1 1 1
Retusoquinone +9.474 1 15716 1 1 1 1 1
RG-14620 1 1 1 1 1 1 1
Rhizocticin A +4.872 1 1 1 1 1 1 1
Rifamycin 1 1 1 1 1 1 7714
Rifamycin +6.599 1 1 1 1 1 1 15147
Rifamycin Z 1 1 1 1 1 1 1
Ripazepam -3.931 1 1 1 1 1 1 1
Rishitin +5.181 1 68927 1 1 1 1 1
Rishitin +8.914 1 1 7525 1 1 1 1
Rishitin +8.92 1 1 1 1 1 1 1
Rishitin -9.541 1 1 1 1 1 1 1
Risperidone -7.747 1 1 1 1 1 1 1
Rivastigmine 1 1 1 1 1 1 1
Rivastigmine +3.207 992730 1 1 1 1 1 1
Rivastigmine -4.775 1 1 1 1 1 1 1
Ro 31-7549 1 1 1 1 1 1 1
RO 40-5966 (Methylmibefradil Metabolite) +10.148 1 1 1 1 1 1 1
Robustaol A 1 1 1 1 1 1 1
Robustine 1 1 1 1 1 1 36382
Rosmarinine 1 91875 1 1 1 1 1
Rosmarinine -4.715 1 1 1 1 1 1 1
Rugosinone 1 1 1 1 1 1 1
Rugosinone -6.944 1 1 1 1 1 1 1
Rutaecarpine 1 1 1 1 1 1 1
Rutaecarpine +4.066 1 1 1 1 1 1 1
Ryanodine 1 1 1 1 1 1 1
S 1319 1 1 1 1 1 1 1
S-(2,4-Dinitrophenyl)glutathione 1 1 1 1 1 1 1
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine 1 1 1 1 1 1 18041
S-(2-Methylbutanoyl)-dihydrolipoamide 1 11125 1 1 1 1 1
S-(2-Methylbutanoyl)-dihydrolipoamide +1.354 1 1 1 1 1 1 1
S-(2-Methylpropionyl)-dihydrolipoamide-E 1 1 1 1 12230 1 1
S-(3-Methylbutanoyl)-dihydrolipoamide-E 1 1 1 1 1 1 1
S-(Phenylacetothiohydroximoyl)-L-cysteine 1 1 1 1 1 1 19227
S,S,S,-Tributylphosphorotrithioate 1 1 1 1 1 1 1
S-Acetyldihydrolipoamide-E 1 1 1 1 1 1 1
Sagittatoside B 1 1 1 1 1 1 1
Salermide 1 1 1 1 1 1 12754
Salidroside 1 1 1 1 1 1 1
Salidroside +0.987 1 16749 1 1 1 1 1
Salidroside +1.625 1 1 1 1 1 1 1
Salsalate 1 1 1 1 1 1 1
Sarmentosin epoxide -1.067 1 1 1 1 1 1 1
Sarmentosin epoxide -1.312 1 1 1 1 1 1 1
Sarpagine 1 1 1 1 1 1 1
Sarracine +5.326 1 19489 1 1 1 1 1
Satratoxin H -9.058 1 1 1 1 1 1 1
Saxitoxin 1 1 1 1 1 1 1
SB 200646 1 1 1 1 1 1 1
SB 206553 1 1 1 1 1 1 1
SB 218655 +1.398 1 1 1 1 1 1 1
SB 243213 1 1 1 1 1 1 1
SB 431542 1 1 1 1 1 1 1
Scandoside methyl ester 1 1 1 1 1 1 1
Schizandrin 1 1 1 1 1 1 1
Schizandrin C -6.747 1 1 1 1 1 1 1
Schizonepetoside E 1 1 1 1 1 1 1
Sciadopitysin 1 1 1 1 1 1 1
Sciadopitysin +6.714 1 1 1 1 1 1 1
Scillaren A 1 1 1 1 1 1 1
Sclerotiorin 1 1 1 1 1 1 1
Scopolamine N-oxide 1 1 1 1 1 1 1
Scopolamine N-oxide +5.979 1 1 1 1 1 1 19628
Scorpioidin 1 1 1 1 1 1 1
Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside) 1 1 1 1 1 1 1
Secogalioside 1 1 1 1 1 1 1
sec-o-Glucosylhamaudol 1 28700 1 1 1 1 1
Selamectin 1 1 1 1 1 1 1
Selenocystine 1 1 1 1 1 1 1
Semustine 1 1 1 1 1 1 1
Senaetnine 21576 1 1 1 1 1 1
Senaetnine +1.394 1 1 1 1 1 1 1
Senaetnine +4.322 114883 1 1 1 1 1 1
Senaetnine -3.514 1 1 1 1 1 1 1
Sennoside D 1 1 1 6249 1 1 1
Ser Arg 46144 1 1 1 1 1 1
Ser Asn Thr 1 1 1 1 1 1 1
Ser Gln Gln 1 1 1 1 1 1 1
Ser Gly Ser 1 1 1 1 1 1 1
Ser His His +5.527 1 10871 1 1 1 1 1
Ser His His +5.567 1 49084 1 1 1 1 1
Ser His Lys 1 1 1 1 1 1 1
Ser Lys Ile 1 1 1 1 1 1 1
Ser Lys Ile +0.95 1 1 30088 1 1 1 1
Ser Met Asp 1 1 1 1 1 1 1
Ser Met Leu 1 1 1 1 1 1 1
Ser Thr 1 1 1 1 1 1 22448
Ser Thr Ile 1 1 1 1 1 1 1
Ser Val Val 1 1 1 1 1 1 1
Ser Val Val +4.067 1 1 1 1 1 1 1
Ser-Abu-OH 1 1 1 1 1 1 22964
Ser-Gly-OH 1 1 1 1 1 1 90974
Ser-Gly-OH +5.244 1 1 1 1 1 1 31541
Sericetin Diacetate 1 1 1 1 1 1 1
Ser-Ile-OH +1.103 1 1 1 1 1 1 1
Ser-Ile-OH +1.629 1 1 1 1 1 1 1
Ser-Lys-OH 1 1 1 1 1 1 1
Ser-Met-OH -3.484 1 1 1 1 1 1 1
Serratine 36763 1 1 1 1 1 1
Serratine +3.1 49816 1 1 1 1 1 1
Serratine +4.05 27443 1 1 1 1 1 1
Serratine +4.169 10165 1 1 1 1 1 1
Serratine +4.355 37345 1 1 1 1 1 1
Ser-Ser-OH -1.613 1 1 1 1 1 1 1
Ser-Ser-OH -1.638 1 1 1 1 1 1 1
Sesamose 1 1 1 1 1 1 1
Sesartemin 1 1 1 1 1 1 1
Sethoxydim 1 1 1 1 1 1 1
Shihunine -4.58 1 1 1 1 1 1 1
Siduron 1 1 1 1 1 1 1
Silandrin 1 1 1 1 1 1 1
Silandrin -6.393 1 1 1 1 1 1 1
Simeconazole 1 1 1 1 1 1 1
Simvastatin-6'-carboxylic acid 1 1 1 1 1 1 1
Simvastatin-6'-carboxylic acid +7.209 1 1 1 1 17981 1 1
Simvastatin-6'-carboxylic acid -5.561 1 1 1 1 1 1 1
S-methylcaptopril 221862 1 1 1 1 1 1
S-Methyl-L-Thiocitrulline +3.409 1 1 35307 1 1 1 1
S-Methyl-L-Thiocitrulline +3.413 1 1 1 1 1 1 1
S-Methyl-L-Thiocitrulline +3.808 1 1 21674 1 1 1 1
sn-3-O-(geranylgeranyl)glycerol 1-phosphate 1 1 1 1 1 1 1
sn-3-O-(geranylgeranyl)glycerol 1-phosphate -8.199 1 1 1 1 1 1 1
Sobetirome 1 1 1 1 1 1 7068
Sobetirome +3.536 1 1 1 1 1 1 1
Sobetirome -5.588 1 1 1 1 1 1 1
Solamargine 1 1 1 1 27186 1 1
Solanidine +8.424 1 1 29002 1 1 1 1
Solanidine +8.839 1 1 12671 1 1 1 1
Solanocapsine 1 1 1 1 1 1 1
Songorine 1 1 1 1 1 1 1
Sophoracoumestan A 1 1 1 1 1 1 1
Soraphen A 1 1 1 1 1 1 1
Soraphen A +6.321 1 1 1 1 1 1 1
Soraphen A +7.821 1 1 1 1 1 1 1
Soraphen O +12.456 1 1 1 1 1 1 1
Soraphen O +7.379 81417 1 1 1 1 1 1
Soraphen O -10.32 1 1 1 1 1 1 1
Sotalol 1 1 1 1 1 1 89673
Soyasaponin I 1 1 1 1 1 1 1
Sparfloxacin +3.73 1 1 1 1 17022 1 1
Spermidine +0.865 1 1 1 1 1 1 1
Sphaerodiene 1 1 1 1 1 1 1
Sphaerodiene +5.777 1 1 1 1 1 1 1
Spicatin -7.862 1 1 1 1 1 1 1
Spinoside A 1 1 1 1 1 1 1
Spinosyn K 1 1 1 1 1 1 1
Spiperone 1 1 1 1 9506 1 1
Spirotetramat 1 22104 1 1 1 1 1
Spongipregnoloside A +6.576 40964 1 1 1 1 1 1
Steryl sulfate +1.622 1 1 1 1 1 1 1
Stigmatellin A 1 1 1 1 1 1 1
Streptobiosamine 1 1 1 1 1 1 1
Streptomycin 3''-phosphate 1 1 7882 1 1 1 1
Strictosidine aglycone +4.14 1 1 29126 1 1 1 1
Strigolactone ABC-rings +10.077 1 1 1 1 1 16184 1
Strophanthidinic Acid Lactone Acetate 1 1 1 1 1 1 1
Stypoltrione +9.079 1 1 1 1 1 1 1
Succinic acid -1.831 1 1 1 1 1 1 1
Succinic anhydride -1.889 1 1 1 1 1 1 1
Succinylmonocholine 1 1 1 1 10744 1 1
Succinylmonocholine +1.393 1 1 1 1 1 1 1
Sudan Brown RR 1 1 1 1 1 1 1
Sudan Brown RR +5.773 18167 1 1 1 1 1 1
Sudan I 1 7990 1 1 1 1 1
Sudan III 1 1 1 1 1 1 1
Sulfoglycolithocholate -5.846 1 1 1 1 1 1 1
Sulfoglycolithocholate -6.028 1 1 1 1 1 1 1
Sulfuric acid 1 1 1 1 233529 1 1
Sulochrin 1 1 1 1 1 1 1
Suloctidil 1 1 1 1 1 1 1
Sulpiride 1 1 1 1 1 1 1
Sunitinib -7.134 1 1 1 1 1 1 1
Suprofen 1 1 1 1 1 1 1
Suprofen -0.952 1 1 1 1 1 1 1
Suprofen Methyl Ester 1 9966 1 1 1 1 1
Surinamensin 1 1 1 1 1 1 1
Surinamensin -5.953 1 1 1 1 1 1 1
Suxibuzone 1 1 1 1 1 1 1
Tacrolimus metabolite M-IV 1 1 1 1 1 1 1
Tacrolimus metabolite M-VI 1 1 1 1 1 1 1
Tagitinin F 1 1 1 1 1 1 1
Tamoxifen +5.448 1 1 1 1 1 1 1
Tamoxifen +6.256 1 1 1 1 1 1 60037
Taurine -0.914 1 1 1 1 1 1 1
Taurocholic acid 3-sulfate 1 1 1 1 1 1 1
Taurodeoxycholic acid 1 1 1 1 1 1 1
Tauroursocholic acid +7.184 1 1 1 1 1 1 1
Tauroursocholic acid -5.394 1 1 1 1 1 1 1
Tauroursocholic acid -6.16 1 1 1 1 1 1 1
Tauroursocholic acid -7.102 1 1 1 1 1 1 1
Tauroursocholic acid -7.761 1 1 1 1 1 1 1
Tauroursodeoxycholic acid 1 1 1 1 1 1 1
Tauroursodeoxycholic acid -9.234 1 1 1 1 1 1 1
Taxine A 1 1 1 1 1 1 1
Tazarotene 1 1 1 1 1 1 1
Tazarotene -5.234 1 1 1 1 1 1 1
Tebuconazole 1 1 1 1 1 1 36097
Tebutam 1 1 1 1 1 1 1
Tebuthiuron 1 9210 1 1 1 1 1
Tebuthiuron +4.457 1 1 1 1 5051 1 1
Tecostanine 1 1 1 1 1 1 1
Teleocidin B-1 -14.101 1 1 1 1 1 1 1
Temoporfin 1 1 1 11254 1 1 1
Tenovin-1 1 1 1 1 21042 1 1
Tenovin-6 +5.075 37290 1 1 1 1 1 1
Tephcalostan 1 1 1 1 1 1 1
Tephrowatsin A 1 1 1 1 1 1 1
Tephrowatsin A +1.397 1 9666 1 1 1 1 1
Tephrowatsin A +4.827 1 1 1 1 1 1 1
Tephrowatsin B 1 1 1 1 1 1 1
Tephrowatsin B +5.928 1 1 1 1 1 1 12640
Terbacil +1.39 1 11283 1 1 1 1 1
Terbacil -1.097 1 1 1 1 1 1 1
Terbacil -3.419 1 1 1 1 1 1 1
Terbucarb 2.77E+07 1 1 1 1 1 1
Terbutaline-1-glucuronide 1 1 1 1 1 1 1
Terbutaline-1-glucuronide +1.633 1 1 1 1 1 1 1
Testosterone phenylpropionate 1 1 248225 1 1 1 1
Testosterone phenylpropionate +7.142 1 1 24594 1 1 1 1
Testosterone sulfate 1 1 1 1 1 1 1
Tetrac 1 1 1 1 1 1 1
tetradeca-13-en-2,4-diyn-1-ol 1 1 1 1 1 1 1
Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid 1 1 1 1 1 1 1
Tetradecyl sulfate +10.095 1 1 1 1 1 1 1
Tetradecylamine +10.24 1 1 1 1 1 1 1
Tetradecylamine +9.153 1 1 1 1 1 1 1
Tetradifon 1 1 1 1 1 1 41786
Tetrahomomethionine +0.984 1 1 1 28968 1 1 1
Tetrahydrocortisone-3,21-diacetate 1 1 1 1 1 1 1
Tetrahydrogeranylgeranyl diphosphate 1 1 1 1 1 1 1
Tetrahydroneopterin 1 1 1 1 1 1 1
Tetrahydropteridine +1.115 1 1 1 1 1 1 1
Tetranor Iloprost 1 1 1 1 1 1 1
Tetranor Iloprost +1.073 1 1 1 1 1 1 1
Tetranor-PGF1alpha +3.062 1 1 1 1 1 1 1
Tetranor-PGF1alpha +8.338 1 1 1 1 1 8525 1
Tetrasul 1 1 1 1 1 1 1
Tfa-VAL-TYR-VAL-OH 1 1 1 1 1 1 1
TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +13.45 1 1 1 1 1 1 1
TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +14.11 1 5690 1 1 1 1 1
TG(16:1(9Z)/17:0/17:1(9Z))[iso6] 1 1 1 1 1 1 1
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 1 1 1 1 1 1 1
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 :1 1 1 1 15062 1 1 1
TG(17:0/17:1(10Z)/17:0) (d5) 1 1 1 1 1 1 1
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] 1 1 1 1 1 1 1
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +13.736 1 1 1 1 1 1 1
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +14.107 1 1 1 1 1 1 1
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] 1 1 1 1 1 1 1
THA +8.268 1 1 1 15068 1 1 1
THA +9.251 1 1 1 1 1 1 1
THA +9.34 1 1 1 1 1 1 1
THA +9.723 1 1 1 1 126786 1 1
Thalicsessine 1 1 1 1 1 1 1
Thalmine 1 1 1 1 1 1 9062
Thalsimine -9.013 1 1 1 1 1 1 1
Thalsimine -9.071 1 1 1 1 1 1 1
Theaflavanin 1 1 1 1 1 1 1
Theophylline +1.003 1 1 1 1 1 1 1
Theophylline +3.114 1 12271 1 1 1 1 1
Thiacetazone -0.868 1 1 1 1 1 1 1
Thiamethoxam 1 1 1 1 1 1 1
Thiamine disulfide 1 1 1 1 1 1 1
Thiamine disulfide -1.614 1 1 1 1 1 1 1
Thiamylal 1 1 1 1 1 1 31449
Thiarubrine B 1 1 1 1 1 1 1
Thifluzamide 1 1 1 1 1 13915 1
Thiobenzamide 1 1 1 1 1 1 1
Thiocarlide 1 1 1 1 1 1 1
Thiodiacetic acid sulfoxide 1 1 1 1 1 1 1
Thiodiacetic acid sulfoxide -1.037 1 1 1 1 1 1 1
Thiophanate 1 1 1 1 1 1 6113
Thioquinox 1 1 1 1 1 1 1
Thr Ala Arg 1 1 1 1 1 1 1
Thr Ala Lys 1 1 20922 1 1 1 1
Thr Ala Thr +3.892 1 1 1 1 1 1 1
Thr Asn Asn 1 1 1 1 1 1 1
Thr Asp Ile 1 1 1 1 1 1 1
Thr Asp Pro 1 1 1 1 1 1 1
Thr Gln Ala 1 1 1 1 1 1 1
Thr Gln Val 1 1 1 1 1 1 1
Thr Gly Ser 1 1 1 1 1 1 64266
Thr Ile Val 1 1 1 1 1 1 1
Thr Leu +0.946 1 54599 1 1 1 1 1
Thr Leu +3.004 1 1 1 1 1 1 1
Thr Leu +8.685 10620 1 1 1 1 1 1
Thr Leu -2.252 1 1 1 1 1 1 1
Thr Leu -3.79 1 1 1 1 1 1 1
Thr Lys 1 1 27375 1 1 1 1
Thr Lys Lys 1 1 1 1 1 1 1
Thr Phe Phe +5.118 1 1 1 1 1 1 16226
Thr Phe Phe +5.163 1 1 1 1 1 1 31735
Thr Phe Phe +5.3 1 1 1 1 1 1 18863
Thr Phe Phe +5.417 1 1 1 1 1 1 14771
Thr Pro Asp 1 1 1 1 1 1 1
Thr Pro Pro 1 1 19707 1 1 1 1
Thr Pro Pro +3.607 1 1 1 1 1 1 1
Thr Thr Gly 1 33645 1 1 1 1 1
Thr Thr Lys 1 1 1 1 1 1 1
Thr Thr Lys +4.384 1 1 1 1 1 1 1
Thr Tyr Ala 1 1 1 1 1 1 1
Thr Tyr Ala +1.397 1 1 1 1 1 1 1
Thr Tyr Phe 1 1 1 1 1 1 1
Threonic acid 1 1 1 1 1 1 1
Thr-Phe4Cl-OH 1 1 1 1 1 1 1
Tiletamine 1 1 1 1 1 1 13975
Tiocarbazil 1 1 1 1 1 1 1
Tirofiban 1 1 1 1 1 1 1
Todralazine 1 1 1 1 1 1 1
Todralazine +1.004 1 1 1 1 1 1 1
Todralazine +1.18 1 1 1 1 1 1 1
Todralazine +1.695 1 1 1 1 1 1 1
Todralazine +3.33 28638 1 1 1 1 1 1
Tolcapone 1 1 1 1 1 1 1
Tolnaftate 1 1 1 1 1 1 1
Tolnaftate +5.73 1 1 1 1 1 1 69755
Toluene 1 38624 1 1 1 1 1
Topiramate 1 1 1 68067 1 1 1
TPEN +7.131 1 1 35107 1 1 1 1
TPEN +7.268 1 1 12109 1 1 1 1
Trachelogenin 1 1 1 1 1 1 1
TRAM-34 1 1 1 1 1 1 1
Trandolapril +7.629 1 1 1 1 1 1 1
Trandolapril +7.686 1 1 1 1 1 1 1
Trandolapril glucuronide 1 1 1 1 1 1 1
Trandolapril lactam (RU 46178) 1 1 1 1 1 1 1
Trandolapril lactam (RU 46178) +5.841 1 1 1 1 1 1 1
Trandolapril lactam (RU 46178) +6.757 1 1 17557 1 1 1 1
Trandolapril lactam (RU 46178) +7.277 1 1 299625 1 1 1 1
Trandolapril lactam (RU 46178) -7.268 1 1 1 1 1 1 1
Trandolaprilat 1 1 1 1 1 1 1
trans-1,2-Diphenylcyclobutane +0.955 1 1 1 1 1 1 26551
trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane 1 1 1 1 1 1 1
trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -3.613 1 1 1 1 1 1 1
Trans-2, 3, 4-Trimethoxycinnamate 1 1 1 1 1 1 1
Trans-2, 3, 4-Trimethoxycinnamate +5.858 1 1 1 1 1 1 1
Trans-2, 3, 4-Trimethoxycinnamate -5.35 1 1 1 1 1 1 1
trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole 1 1 1 1 1 1 1
trans-3-Aminocyclopentane-1-carboxylic acid +1.014 1 1 1 1 1 1 1
trans-3-Aminocyclopentane-1-carboxylic acid +1.021 1 1 1 1 1 1 1
trans-4,5-Dihydroxy-4,5-dihydropyrene 1 1 1 1 1 1 1
trans-4-Carboxymethylenebut-2-en-4-olide 1 1 1 1 1 1 1
trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene 1 1 1 1 1 1 1
Tranylcypromine glucuronide 1 1 1 1 1 1 1
Tranylcypromine glucuronide +4.397 36783 1 1 1 1 1 1
Tremetone +0.913 1 1 1 40594 1 1 1
Triacanthine +1.349 1 1 1 1 1 1 1
Triacanthine +3.786 1 1 1 1 1 1 1
Triacetin +0.935 1 1 1 1 1 1 7586
Triacetin +3.185 1 1 1 1 1 1 1
Triacetin -1.614 1 1 1 1 1 1 1
Triamcinolone Diacetate 1 1 1 1 1 1 1
Triangularine 1 1 1 1 1 1 1
Triangularine +5.65 1 15952 1 1 1 1 1
Triazamate +1.354 1 1 1 1 1 1 305473
Triazamate +1.547 1 1 1 1 1 1 21819
Triazamate +3.386 1 1 1 1 1 1 20164
Triazamate +3.939 1 1 1 1 1 1 374061
Tricaine +3.428 238778 1 1 1 1 1 1
Trichlormethine 1 1 1 1 1 1 1
Trichostatin A +5.853 1 1 1 1 1 1 1
Trichostatin A -8.176 1 1 1 1 1 1 1
Trichostatin A -8.257 1 1 1 1 1 1 1
Trichothecin 1 1 1 1 12375 1 1
Tricyclodehydroisohumulone 14459 1 1 1 1 1 1
Tricyclodehydroisohumulone -8.189 1 1 1 1 1 1 1
Tridesacetoxykhivorin 1 1 1 1 1 1 1
Tridesacetoxykhivorin +8.114 1 1 1 1 1 1 1
Tridesacetoxykhivorin -6.868 1 1 1 1 1 1 1
Trietazine +1.381 1 1 26760 1 1 1 1
Trillenogenin 1 1 1 1 1 1 1
Trillenogenin +6.423 1 1 1 1 1 1 1
Trillenogenin +7.356 1 1 1 1 1 1 1
Trillenogenin -7.368 1 1 1 1 1 1 1
Trimedlure 1 1 1 1 1 1 1
Trimedlure +3.988 1 1 1 1 1 1 1
Trimethobenzamide -3.301 1 1 1 1 1 1 1
Trimethylaminoacetone 1 1 1 1 1 1 18066
Trimetrexate 1 6345 1 1 1 1 1
Trinexapac-ethyl +3.804 1 1 1 1 1 1 1
Triphyllin A -3.473 1 1 1 1 1 1 1
Triphyllin A -3.523 1 1 1 1 1 1 1
Triprolidine 66471 1 1 1 1 1 1
Tris(1-aziridinyl)phosphine oxide 1 1 1 1 1 1 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +2.994 1 1 1 1 1 1 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +3.2 54973 1 1 1 1 1 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +3.638 1 1 1 1 1 1 1
Tris(butoxyethyl)phosphate -9.372 1 1 1 1 1 1 1
Tromethamine +0.92 1 1 1 1 1 1 1
Tropine 1 1 1 1 1 1 1
Tropine +3.078 1 10405 1 1 1 1 1
Tropinone 88593 1 1 1 1 1 1
Trp Arg Asn 1 1 1 1 1 1 1
Trp Gln 1 1 5108 1 1 1 1
Trp Gln Gly 1 1 1 16725 1 1 1
Trp Glu 1 1 1 1 1 1 1
Trp Gly Ser 1 1 1 1 1 1 1
Trp His His 1 1 1 1 1 1 1
Trp Met Cys 1 1 1 1 1 1 1
Trp Pro Lys 1 1 1 1 1 1 1
Trp Thr 1 1 1 1 1 1 1
Trp Tyr Met 1 1 1 1 1 1 1
Trp Tyr Trp 1 1 1 1 1 1 1
Trp Tyr Trp +6.893 1 1 1 1 1 1 1
Trp-His-OH 19538 1 1 1 1 1 1
Trp-HoPhe-OH 1 1 1 1 1 1 1
Trp-P-1 +3.835 29209 1 1 1 1 1 1
Tsukushinamine A 1 1 1 1 1 1 57131
Tuduranine 1 7267 1 1 1 1 1
Tuliposide A +1.148 1 1 1 1 1 1 95525
Tuliposide A +1.396 1 1 1 1 1 1 287585
Tuliposide A -1.279 1 1 1 1 1 1 1
Tuliposide B 1 1 1 1 1 1 1
Tuliposide B +1.297 27707 1 1 1 1 1 1
Tuliposide B -1.068 1 1 1 1 1 1 1
Tuliposide B -1.379 1 1 1 1 1 1 1
Tulobuterol +5.888 1 1 1 1 1 1 1
Tumonoic Acid D 1 1 1 1 1 1 1
Tussilagine 1 1 1 1 1 1 1
Tussilagine +5.194 1 1 1 1 1 1 1
Tutin 1 1 1 1 1 1 1
Tutin +6.025 1 1 1 1 1 1 1
Tutin -6.036 1 1 1 1 1 1 1
TWS119 1 1 11624 1 1 1 1
TWS119 +7.664 1 1 12783 1 1 1 1
Tylosin 1 1 1 1 1 1 1
Tyr Asn Ser +1.61 1 1 1 1 1 1 1
Tyr Asn Ser +3.356 1 1 1 1 1 1 1
Tyr Glu Asp 1 1 1 1 1 1 1
Tyr Gly 1 1 1 1 1 1 1
Tyr Gly Pro +4.188 13306 1 1 1 1 1 1
Tyr Leu +1.392 1 1 1 1 1 1 1
Tyr Leu +1.629 1 1 1 1 1 1 1
Tyr Leu +3.265 305035 1 1 1 1 1 1
Tyr Leu Ala 1 1 1 1 1 1 1
Tyr Leu Val +3.189 1 1 1 16737 1 1 1
Tyr Met Glu 1 1 1 1 1 1 123758
Tyr Met Glu +1.085 1 13201 1 1 1 1 1
Tyr Phe 1 1 1 1 1 1 6833
Tyr Phe Gln 1 1 1 1 1 1 1
Tyr Phe Gln -9.887 1 1 1 1 1 1 1
Tyr Pro Gly 1 1 1 1 1 1 1
Tyr Pro Ile 1 1 1 1 1 1 1
Tyr Thr +1.633 1 1 1 1 1 1 1
Tyr Thr Thr 1 1 1 1 1 1 1
Tyr Thr Thr +3.703 14738 1 1 1 1 1 1
Tyr Tyr Ile 1 1 1 1 1 1 1
Tyr Tyr Ile -6.64 1 1 1 1 1 1 1
Tyr Tyr Lys +5.639 1 1 1 1 1 1 1
Tyr Tyr Pro +4.918 1 1 1 1 1 1 1
Tyr Tyr Pro +5.395 1 1 1 1 1 1 1
Tyr Tyr Pro +6.115 1 1 1 1 1 1 1
Tyr Tyr Trp 1 1 1 1 1 1 1
Tyr Val +2.145 27796 1 1 1 1 1 1
Tyr Val +2.263 17320 1 1 1 1 1 1
Tyr Val +3.578 1 1 20106 1 1 1 1
Tyr-HoPhe-OH 1 1 1 1 1 1 1
Tyr-Met-OH 1 1 1 1 1 1 1
UCL 1608 1 1 1 1 1 1 1
UH-301 1 1 1 1 1 1 1
UK-47265 1 1 1 1 1 1 1
UK-47265 -4.557 1 1 1 1 1 1 1
UK-47265 -4.806 1 1 1 1 1 1 1
Uncarine D 1 1 1 1 1 1 1
undecanal 1 1 1 1 1 1 1
Undecanedioic acid -6.945 1 1 1 1 1 1 1
Uniconazole P 1 8327 1 1 1 1 1
Uplandicine +6.111 1 1 1 1 1 1 1
URB602 +6.918 1 1 1 20754 1 1 1
Urdamycin A 1 1 1 1 1 1 1
Ursiniolide A 1 1 1 1 1 1 13041
Ursiniolide A +5.2 1 1 1 1 1 1 20331
Ursodeoxycholic acid 3-sulfate +7.873 69072 1 1 1 1 1 1
Ursodeoxycholic acid 3-sulfate +8.216 1 1 1 1 1 1 1
Usaramine 1 1 1 1 1 1 1
Val Ala Ala 1 1 1 1 1 1 1
Val Arg +1.62 1 1 14334 1 1 1 1
Val Arg Pro 1 1 1 1 1 1 1
Val Arg Pro +4.111 1 1 1 1 1 1 1
Val Arg Tyr 1 1 1 1 1 1 1
Val Asn Gly +1.126 1 1 38518 1 1 1 1
Val Asn Leu 1 1 1 1 1 1 1
Val Asn Leu +4.71 1 1 1 1 1 1 1
Val Asp Arg 1 1 1 1 1 1 1
Val Asp His 1 1 1 1 1 1 7389
Val Asp Trp 1 1 1 1 28949 1 1
Val Glu Gln 1 1 1 1 1 1 1
Val Glu Gln +3.561 1 1 1 1 1 1 1
Val Glu Gln +3.657 1 1 1 1 1 1 1
Val Gly Ile +3.672 1 1 1 1 1 1 1
Val His Asp 1 1 1 1 1 1 1
Val Ile His 1 1 1 1 1 1 1
Val Ile Ser 1 1 1 1 1 1 1
Val Ile Ser -3.428 1 1 1 1 1 1 1
Val Ile Val 1 1 5509 1 1 1 1
Val Leu Asp 1 1 1 1 1 1 1
Val Leu Asp -3.858 1 1 1 1 1 1 1
Val Leu Asp -4.065 1 1 1 1 1 1 1
Val Leu Leu 1 1 14494 1 1 1 1
Val Lys 1 1 1 1 1 1 1
Val Lys +1.168 1 21212 1 1 1 1 1
Val Lys +1.661 1 6867 1 1 1 1 1
Val Lys Ile 1 1 1 1 1 1 1
Val Lys Ile +3.216 1 1 1 1 1 1 1
Val Lys Ile +3.264 1 1 1 1 1 1 1
Val Lys Ile +3.948 1 1 18116 1 1 1 1
Val Lys Lys 1 1 1 1 1 1 1
Val Lys Ser 1 1 1 1 1 1 1
Val Phe Tyr 1 1 1 1 1 1 1
Val Pro Phe 1 1 1 1 1 1 1
Val Pro Pro 1 1 1 1 1 1 1
Val Ser Phe 1 1 5077 1 1 1 1
Val Trp Asp 1 1 1 1 18242 1 1
Val Tyr +1.396 1 1 1 1 1 1 1
Val Tyr +3.364 1 1 1 1 1 1 1
Val Tyr +3.897 1 45338 1 1 1 1 1
Val Tyr +3.898 1 1 17086 1 1 1 1
Val Tyr +4.869 1 1 1 1 10333 1 1
Val Tyr His -6.728 1 1 1 1 1 1 1
Val Val +1.391 1 1 1 1 1 1 53206
Val Val +1.627 1 10045 1 1 1 1 1
Val Val +1.884 1 1 41478 1 1 1 1
Val Val +3.32 1 1 1 1 1 1 1
Val Val +3.619 1 1 1 1 1 1 1
Val Val Thr 1 1 1 1 1 1 1
Valeroidine 1 1 1 1 1 1 1
Valiolone -1.007 1 1 1 1 1 1 1
Valiolone -1.048 1 1 1 1 1 1 1
Valiolone -1.22 1 1 1 1 1 1 1
Vasicinone 115225 1 1 1 1 1 1
Vat Yellow 4 1 1 1 1 1 1 14822
Verapamil 1 1 7203552 1 1 1 1
Vernodalol 1 1 1 1 1 1 1
Vernoflexuoside 1 1 1 1 1 1 10345
Vernolate 1 1 1 1 1 1 1
Verrucarin A 1 1 1 1 1 1 1
Viloxazine +1.615 1 1 1 1 1 1 1
Viloxazine +4.195 1 1 1 1 1 1 1
Vinblastine 1 1 1 1 1 12902 1
Volkenin +1.397 1 1 1 1 1 1 10504
V-PYRRO/NO +0.919 1 1 354692 1 1 1 1
V-PYRRO/NO +1.248 1 1 1 1 1 1 1
W123 +3.614 1 1 1 1 1 1 1
W123 +4.52 182121 1 1 1 1 1 1
W123 +4.797 1 1 18407 1 1 1 1
W123 +5.333 1 1 147916 1 1 1 1
W123 +5.379 1 1 185729 1 1 1 1
W123 -7.532 1 1 1 1 1 1 1
W146 35564 1 1 1 1 1 1
WZ811 1 1 1 1 1 1 1
WZ811 -5.52 1 1 1 1 1 1 1
Xanthosine -3.197 1 1 1 1 1 1 1
Xeniasterol-b 1 1 1 1 1 1 1
Xipamide 1 1 1 1 1 1 1
Xylobiose -1.041 1 1 1 1 1 1 1
Yellow AB +1.263 1 1 1 1 1 1 1
Yellow AB +1.393 1 1 1 1 1 1 1
YM-53601 1 1 19284 1 1 1 1
YS121 1 1 1 1 1 1 1
Zalcitabine +0.946 1 21422 1 1 1 1 1
Zalcitabine +1.695 1 1 27092 1 1 1 1
Zalcitabine +3.067 1 1 1 1 1 1 1
Zalcitabine +3.286 1 1 1 1 1 1 1
Zaprinast +3.58 1 19468 1 1 1 1 1
Zephyramine +5.415 1 1 1 1 1 1 105748
Zephyramine +5.552 1 1 1 1 1 1 64686
Zinniol 1 1 1 1 1 1 1
Zinnolide 1 1 1 1 1 1 1
Zinnolide +3.516 7893 1 1 1 1 1 1
ZK118182 isopropyl ester +14.14 8712 1 1 1 1 1 1
Zolpidem Metabolite II 1 1 1 341605 1 1 1
Zolpidem Metabolite II +5.914 1 1 1 53505 1 1 1
Zoxazolamine 1 1 1 1 1 1 1
Zuclopenthixol sulfoxide +1.593 1 1 1 1 1 1 1
Zuclopenthixol sulfoxide +1.636 1 1 1 1 1 1 1
Zwittermicin A 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
(+)-Eudesmin (+)-Eudesmin [ C22 H26 O6, overall=82.27, db=82.27, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin + 386.1732 9.356376 82.27 C10561 (409.162, 2264.56)(387.1804, 10302.38)(388.1838, 2862.87)(404.207, 12489.22)(405.2094, 3043.38) FindByMolecularFeature C22 H26 O6 16
(2R)-2-Hydroxy-2-methylbutanenitrile +3.5947497 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=99.50, db=99.50, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +3.5947497 + 99.0684 3.5947497 99.5 C18796 (122.0575, 49865.73)(123.0612, 3369.53)(221.1267, 21960.32)(222.126, 3316.63)(100.0759, 983898.44)(101.0791, 63432.03)(102.0815, 3813.87)(103.0863, 160.89)(199.1448, 716760.9)(200.1481, 88498.73)(201.1502, 7928.83) FindByMolecularFeature C5 H9 N O 16
(4E,8E,10E-d18:3)sphingosine (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=47.31, db=47.31, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine + 295.2514 11.303688 47.31 (318.2407, 10280.99)(296.2587, 14556.46) FindByMolecularFeature C18 H33 N O2 16 LMSP01080013
(4E,8E,10E-d18:3)sphingosine +11.432125 (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=47.59, db=47.59, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine +11.432125 + 295.2513 11.432125 47.59 (278.2459, 1314.5)(318.2403, 7355.5)(296.2585, 10655.12) FindByMolecularFeature C18 H33 N O2 16 LMSP01080013
(4E,8E,10E-d18:3)sphingosine +11.493625 (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=46.75, db=46.75, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine +11.493625 + 295.2516 11.493625 46.75 (278.2483, 1265.93)(318.2409, 13291.89)(296.2589, 19356.88) FindByMolecularFeature C18 H33 N O2 16 LMSP01080013
(4E,8E,10E-d18:3)sphingosine +11.649876 (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=47.48, db=47.48, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine +11.649876 + 295.2514 11.649876 47.48 (318.2409, 8010.43)(296.2586, 12048.82) FindByMolecularFeature C18 H33 N O2 16 LMSP01080013
(6S)-dehydrovomifoliol +8.883187 (6S)-dehydrovomifoliol [ C13 H18 O3, overall=58.35, db=58.35, KEGG ID=C02533, METLIN ID=53371 ] (6S)-dehydrovomifoliol +8.883187 + 222.1264 8.883187 58.35 C02533 (245.1154, 3430.99)(223.1337, 23865.0)(224.1349, 6775.18)(240.1598, 1129.98) FindByMolecularFeature C13 H18 O3 16
(E)-2-Butenyl-4-methyl-threonine +5.195313 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=72.27, db=72.27, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +5.195313 + 187.1218 5.195313 72.27 C12029 (170.118, 35967.25)(171.1228, 5820.85)(210.1123, 25078.03)(211.1238, 3933.89)(188.1287, 27698.82)(189.1381, 5636.59) FindByMolecularFeature C9 H17 N O3 16
(R)-(+)-2-Pyrrolidone-5-carboxylic acid (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=46.69, db=46.69, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid + 129.0428 0.93137497 46.69 C02237 (152.0318, 7029.78)(130.05, 154753.58)(131.0531, 8964.27)(147.0768, 398700.66)(276.1196, 4175.03)(277.1167, 1607.65)(278.1235, 3145.85) FindByMolecularFeature C5 H7 N O3 16 HMDB00805
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +11.709812 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=83.61, db=83.61, KEGG ID=C12263, METLIN ID=69405 ] 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +11.709812 + 220.1108 11.709812 83.61 C12263 (203.1076, 13716.21)(204.1108, 1916.66)(221.1181, 7068.64)(222.1135, 3698.81)(223.1253, 3331.87)(238.1452, 3480.05) FindByMolecularFeature C13 H16 O3 16
1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol 1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol [ C33 H48 O3, overall=58.34, db=58.34, Lipid ID=LMST03020529, METLIN ID=42458 ] 1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol - 492.3648 14.089813 58.34 (491.3575, 23382.95)(492.3606, 8502.18)(493.3584, 3848.6)(494.3589, 798.48) FindByMolecularFeature C33 H48 O3 16 LMST03020529
10-Deacetyl-2-debenzoylbaccatin III 10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=47.69, db=47.69, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ] 10-Deacetyl-2-debenzoylbaccatin III + 440.2013 10.134687 47.69 C11899 (463.19, 4015.04)(441.2084, 18934.46)(442.2114, 4723.02)(458.2352, 48354.77)(459.2448, 23325.73) FindByMolecularFeature C22 H32 O9 16
10-hydroxy-8E-Decene-2,4,6-triynoic acid 10-hydroxy-8E-Decene-2,4,6-triynoic acid [ C10 H8 O3, overall=85.60, db=85.60, Lipid ID=LMFA01030714, METLIN ID=74315 ] 10-hydroxy-8E-Decene-2,4,6-triynoic acid + 176.048 9.509937 85.6 (177.0552, 40869.09)(178.0586, 4763.28) FindByMolecularFeature C10 H8 O3 16 LMFA01030714
10-keto stearic acid +12.343689 10-keto stearic acid [ C18 H34 O3, overall=85.12, db=85.12, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid +12.343689 + 298.251 12.343689 85.12 (281.2482, 5083.9)(282.2526, 1913.69)(321.2404, 17677.16)(322.244, 3628.89)(299.258, 13991.5)(300.2596, 3254.55)(316.2843, 6282.58) FindByMolecularFeature C18 H34 O3 16 LMFA01060066
127.9424@0.889625 127.9424@0.889625 + 127.9424 0.889625 (150.9328, 7735.68)(278.8728, 12143.06) FindByMolecularFeature 16
12-amino-dodecanoic acid 12-amino-dodecanoic acid [ C12 H25 N O2, overall=45.43, db=45.43, Lipid ID=LMFA01100005, METLIN ID=74858 ] 12-amino-dodecanoic acid + 215.1891 7.4171877 45.43 (238.1779, 5787.11)(239.1705, 2232.04)(216.1965, 10808.88) FindByMolecularFeature C12 H25 N O2 16 LMFA01100005
13-Docosenamide 13-Docosenamide [ C22 H43 N O, overall=99.89, db=99.89, CAS ID=112-84-5, METLIN ID=64926 ] 112-84-5 13-Docosenamide + 337.3346 14.393562 99.89 (360.3236, 36717.39)(361.3263, 9628.03)(362.3294, 1435.89)(697.657, 4792.19)(698.6597, 2359.83)(338.3419, 156433.31)(339.3451, 38168.31)(340.3484, 4826.51)(675.6754, 23494.85)(676.6788, 10637.09)(677.6812, 2699.69) FindByMolecularFeature C22 H43 N O 16
155.9546@0.9081874 155.9546@0.9081874 - 155.9546 0.9081874 (310.9013, 22222.76)(311.9009, 4186.95)(312.8999, 4477.35)(154.9473, 31716.85)(155.947, 3000.35)(156.9452, 2219.29)(136.9367, 1611.54) FindByMolecularFeature 16
15-hydroxy stearic acid -12.163124 15-hydroxy stearic acid [ C18 H36 O3, overall=98.61, db=98.61, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.163124 - 300.2656 12.163124 98.61 (299.2587, 172490.31)(300.2618, 32657.34)(301.2645, 4428.55) FindByMolecularFeature C18 H36 O3 16 LMFA01050067
15-hydroxy stearic acid -12.261374 15-hydroxy stearic acid [ C18 H36 O3, overall=80.84, db=80.84, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.261374 - 300.2656 12.261374 80.84 (299.2584, 9774.01)(300.2617, 2276.71) FindByMolecularFeature C18 H36 O3 16 LMFA01050067
17,20-dimethyl Prostaglandin F1? 17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, overall=75.20, db=75.20, METLIN ID=45618 ] 17,20-dimethyl Prostaglandin F1? + 384.2877 12.736938 75.2 (407.2768, 13045.4)(408.2816, 4095.24)(409.2886, 1308.78)(385.295, 2396.96)(402.3216, 17246.98)(403.3241, 5405.82) FindByMolecularFeature C22 H40 O5 16
17,20-dimethyl Prostaglandin F1? +12.883561 17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, overall=73.47, db=73.47, METLIN ID=45618 ] 17,20-dimethyl Prostaglandin F1? +12.883561 + 384.288 12.883561 73.47 (407.2769, 6879.85)(408.281, 2323.4)(409.2891, 1485.93)(402.322, 10598.71)(403.325, 3428.9) FindByMolecularFeature C22 H40 O5 16
173.8765@0.9007499 173.8765@0.9007499 + 173.8765 0.9007499 (196.8656, 115263.23)(370.7411, 53048.07) FindByMolecularFeature 16
175.8734@0.90081245 175.8734@0.90081245 + 175.8734 0.90081245 (198.8626, 109921.27)(374.7347, 86892.04) FindByMolecularFeature 16
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=77.49, db=77.49, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone - 340.2063 11.427875 77.49 C15090 (339.1991, 88730.35)(340.2024, 17387.75)(341.2002, 4410.25)(342.2009, 1048.71) FindByMolecularFeature C22 H28 O3 16
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.650563 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=82.00, db=82.00, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.650563 - 340.2062 11.650563 82 C15090 (339.1989, 41550.05)(340.2025, 9511.72)(341.2, 2342.56)(342.2002, 738.04) FindByMolecularFeature C22 H28 O3 16
2-(3'-Methylthio)propylmalic acid 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=68.31, db=68.31, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid + 222.0573 9.000063 68.31 C17214 (223.0644, 10796.76)(224.0655, 2404.69)(225.0641, 1332.69) FindByMolecularFeature C8 H14 O5 S 16
2-(3'-Methylthio)propylmalic acid +10.822501 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=67.18, db=67.18, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid +10.822501 + 222.0572 10.822501 67.18 C17214 (223.0643, 13527.7)(224.0654, 3502.49)(225.0632, 2003.11) FindByMolecularFeature C8 H14 O5 S 16
2-(3'-Methylthio)propylmalic acid +12.602812 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=68.26, db=68.26, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid +12.602812 + 222.0568 12.602812 68.26 C17214 (223.0644, 20250.0)(224.0656, 5146.84)(225.0628, 2733.36)(445.1203, 19512.2)(446.1212, 8504.23)(447.1185, 5474.71)(448.1194, 1618.95) FindByMolecularFeature C8 H14 O5 S 16
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=69.14, db=69.14, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ] 12/8/4329 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane - 317.9544 0.870875 69.14 C14714 (316.9469, 124677.5)(317.9502, 6425.26)(318.9509, 2361.14) FindByMolecularFeature C14 H10 Cl4 16
2,2-Dichloro-1,1-ethanediol 2,2-Dichloro-1,1-ethanediol [ C2 H4 Cl2 O2, overall=66.97, db=66.97, CAS ID=16086-14-9, KEGG ID=C14860, METLIN ID=70365 ] 16086-14-9 2,2-Dichloro-1,1-ethanediol - 175.9635 0.82925 66.97 C14860 (174.9562, 159605.55)(175.96, 6084.3)(176.9592, 3243.73) FindByMolecularFeature C2 H4 Cl2 O2 16
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=83.20, db=83.20, KEGG ID=C15027, METLIN ID=70521 ] 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate + 452.1603 10.135626 83.2 C15027 (453.1677, 78325.71)(454.1709, 22123.74)(455.1688, 9269.96)(456.1703, 1615.08) FindByMolecularFeature C27 H26 O5 16
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.2856245 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=81.97, db=81.97, KEGG ID=C15027, METLIN ID=70521 ] 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.2856245 + 452.1603 10.2856245 81.97 C15027 (453.1675, 15443.52)(454.1708, 4502.94)(455.1693, 2051.17) FindByMolecularFeature C27 H26 O5 16
2,4.6-Trichloroanisole 2,4.6-Trichloroanisole [ C7 H5 Cl3 O, overall=58.28, db=58.28, CAS ID=87-40-1, KEGG ID=C11510, METLIN ID=69083 ] 87-40-1 2,4.6-Trichloroanisole - 209.9418 0.90812504 58.28 C11510 (208.9345, 102162.06)(209.9341, 9589.9)(210.932, 40676.7)(211.9315, 4512.49)(212.9303, 2483.09) FindByMolecularFeature C7 H5 Cl3 O 16
25-hydroxyvitamin D2 / 25-hydroxyergocalciferol 25-hydroxyvitamin D2 / 25-hydroxyergocalciferol [ C28 H44 O2, overall=92.50, db=92.50, Lipid ID=LMST03010030, METLIN ID=41907 ] 25-hydroxyvitamin D2 / 25-hydroxyergocalciferol + 434.3147 14.049187 92.5 (435.3222, 36529.51)(436.328, 12109.46)(437.3323, 2187.44) FindByMolecularFeature C28 H44 O2 16 LMST03010030
26:2(5Z,9Z)(24Me) 26:2(5Z,9Z)(24Me) [ C27 H50 O2, overall=74.04, db=74.04, Lipid ID=LMFA01020360, METLIN ID=73770 ] 26:2(5Z,9Z)(24Me) + 428.3611 14.082313 74.04 (429.3692, 7705.58)(430.3762, 2412.91) FindByMolecularFeature C27 H50 O2 16 LMFA01020360
291.7907@0.9009374 291.7907@0.9009374 + 291.7907 0.9009374 (314.7793, 106716.02)(606.57, 27799.0)(607.5724, 2296.91)(608.5675, 21760.57) FindByMolecularFeature 16
293.7877@0.9009999 293.7877@0.9009999 + 293.7877 0.9009999 (316.7764, 72313.38)(610.5632, 14440.42) FindByMolecularFeature 16
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 + 103.0996 0.96831256 87.88 (104.1069, 221682.38)(105.1099, 14263.67) FindByMolecularFeature C5 H13 N O 16
2-amino-4'-hydroxy-Propiophenone -3.4141874 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=99.59, db=99.59, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone -3.4141874 - 165.0788 3.4141874 99.59 (164.0716, 96143.44)(165.0751, 9241.21)(166.0771, 753.05) FindByMolecularFeature C9 H11 N O2 16
2E,4E,8E,10E-Dodecatetraenedioic acid 2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=82.07, db=82.07, Lipid ID=LMFA01170008, METLIN ID=74901 ] 2E,4E,8E,10E-Dodecatetraenedioic acid + 222.0901 9.510126 82.07 (245.0793, 16918.45)(246.0834, 2607.88)(223.0974, 40780.07)(224.1012, 5959.08) FindByMolecularFeature C12 H14 O4 16 LMFA01170008
2E-hexenol 2E-hexenol [ C6 H12 O, overall=99.75, db=99.75, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol + 117.1154 1.3330001 99.75 (118.1226, 1155633.9)(119.1261, 77243.35)(120.1287, 4423.7) FindByMolecularFeature C6 H12 O 16 LMFA05000060
2'-Hydroxy-2,4',6'-trimethoxychalcone +10.595875 2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=99.18, db=99.18, Lipid ID=LMPK12120205, METLIN ID=52009 ] 2'-Hydroxy-2,4',6'-trimethoxychalcone +10.595875 + 314.1157 10.595875 99.18 (337.105, 37036.36)(338.1082, 7211.91)(339.1115, 1400.06)(315.1228, 22135.63)(316.126, 4695.01)(332.1498, 22899.46)(333.1562, 4793.08) FindByMolecularFeature C18 H18 O5 16 LMPK12120205
2-Iodophenol 2-Iodophenol [ C6 H5 I O, overall=55.10, db=55.10, CAS ID=533-58-4, KEGG ID=C01874, METLIN ID=65668 ] 533-58-4 2-Iodophenol + 219.9368 0.8828751 55.1 C01874 (242.9261, 116371.34)(243.9299, 4266.55)(244.9249, 10124.04)(440.8816, 10457.8) FindByMolecularFeature C6 H5 I O 16
2-methyl-tridecanedioic acid +11.010625 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=93.19, db=93.19, Lipid ID=LMFA01170015, METLIN ID=74906 ] 2-methyl-tridecanedioic acid +11.010625 + 258.184 11.010625 93.19 (241.1807, 30601.48)(242.1844, 5312.15)(281.1737, 525753.06)(282.1765, 84852.26)(283.1792, 10770.67)(284.183, 840.59)(539.3557, 84000.45)(540.3589, 26128.33)(541.3611, 5597.75)(259.1917, 363848.9)(260.1945, 57024.25)(261.1969, 7811.22)(262.1988, 768.21)(276.2151, 6599.06)(277.2162, 2555.34) FindByMolecularFeature C14 H26 O4 16 LMFA01170015
2-methyl-tridecanedioic acid -10.990562 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=95.64, db=95.64, METLIN ID=35972 ] 2-methyl-tridecanedioic acid -10.990562 - 258.1826 10.990562 95.64 (257.1756, 21567.76)(258.1787, 2618.97)(259.1826, 652.83) FindByMolecularFeature C14 H26 O4 16
2-Oxo-4-hydroxy-5-aminovalerate 2-Oxo-4-hydroxy-5-aminovalerate [ C5 H9 N O4, overall=99.79, db=99.79, CAS ID=, KEGG ID=C05941, METLIN ID=63484 ] 2-Oxo-4-hydroxy-5-aminovalerate - 147.0531 0.9383124 99.79 C05941 (146.0459, 157727.92)(147.0493, 9989.23)(148.0517, 1705.97)(128.035, 10864.19) FindByMolecularFeature C5 H9 N O4 16
2-oxo-octadecanoic acid -12.331188 2-oxo-octadecanoic acid [ C18 H34 O3, overall=77.58, db=77.58, KEGG ID=C00869, METLIN ID=35809 ] 2-oxo-octadecanoic acid -12.331188 - 298.2499 12.331188 77.58 C00869 (297.2424, 10573.03)(298.2459, 2551.42) FindByMolecularFeature C18 H34 O3 16
2-propyl-tridecanoic acid 2-propyl-tridecanoic acid [ C16 H32 O2, overall=98.23, db=98.23, Lipid ID=LMFA01020165, METLIN ID=73616 ] 2-propyl-tridecanoic acid - 256.2397 13.428312 98.23 (511.4711, 1557.09)(255.2323, 82421.75)(256.2361, 15165.7)(257.2389, 1834.6)(301.2381, 1821.09) FindByMolecularFeature C16 H32 O2 16 LMFA01020165
3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid -10.603313 3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid [ C24 H38 O4, overall=79.64, db=79.64, METLIN ID=42926 ] 3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid -10.603313 - 390.2758 10.603313 79.64 (779.5454, 4505.82)(780.5481, 2519.06)(389.2686, 163294.11)(390.2719, 42775.02) FindByMolecularFeature C24 H38 O4 16
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.0494995 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.65, db=99.65, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.0494995 + 390.2774 14.0494995 99.65 C11637 (413.2665, 151314.3)(414.2697, 39211.88)(415.2727, 7081.28)(416.2733, 411.58)(803.5416, 30471.72)(804.5449, 17078.69)(805.5474, 4860.09)(391.2847, 138781.2)(392.2878, 39226.72) FindByMolecularFeature C24 H38 O4 16
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.3793125 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=96.01, db=96.01, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.3793125 + 390.2773 9.3793125 96.01 C11637 (373.2734, 3435.04)(413.2667, 285736.7)(414.2699, 74482.03)(415.2726, 10731.48)(416.277, 1238.95)(803.5443, 154240.97)(804.5474, 80026.7)(805.5494, 23430.01)(806.552, 4138.46)(391.2855, 344940.5)(392.288, 97177.08)(393.2909, 15066.25)(394.2934, 1616.97)(408.309, 1163.75) FindByMolecularFeature C24 H38 O4 16
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.894125 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.06, db=99.06, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.894125 + 390.277 9.894125 99.06 C11637 (373.2739, 6637.61)(374.2784, 1967.73)(413.2668, 257008.61)(414.2701, 66651.79)(415.2729, 10367.04)(416.2761, 1269.48)(803.5451, 646078.7)(804.5487, 344937.44)(805.5509, 100824.57)(806.5525, 21096.12)(807.5591, 3448.84)(391.2846, 1132371.0)(392.2885, 312877.94)(393.291, 50305.74)(394.2934, 5694.67)(408.311, 43073.19)(409.3143, 11577.43)(410.3185, 1945.22)(798.5894, 227489.67)(799.5925, 122280.38)(800.5945, 35595.57)(801.5978, 7296.9)(781.56, 3582.66)(782.5638, 2078.75) FindByMolecularFeature C24 H38 O4 16
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.5893755 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=97.84, db=97.84, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.5893755 - 392.292 10.5893755 97.84 (783.5783, 550866.9)(784.5814, 300337.5)(785.5838, 85801.3)(786.5863, 16719.49)(787.5892, 2849.46)(391.2846, 653122.5)(392.2878, 178466.62)(393.2903, 25223.23)(394.2929, 3569.65)(451.3037, 1684.65)(437.2894, 94237.78)(438.2929, 27576.41)(439.2954, 4953.65)(440.2979, 587.78) FindByMolecularFeature C24 H40 O4 16
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.709938 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=96.96, db=96.96, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.709938 - 392.2913 9.709938 96.96 (783.5769, 19961.76)(784.5802, 9780.86)(785.5835, 3084.09)(391.2844, 307013.75)(392.2877, 77915.11)(393.2904, 10928.59)(394.2925, 1551.36)(437.2894, 1255.29) FindByMolecularFeature C24 H40 O4 16
3?-Hydroxy-5?-chol-7-en-24-oic Acid 3?-Hydroxy-5?-chol-7-en-24-oic Acid [ C24 H38 O3, overall=74.76, db=74.76, METLIN ID=42791 ] 3?-Hydroxy-5?-chol-7-en-24-oic Acid + 396.2642 13.735687 74.76 (397.2713, 35150.09)(398.2749, 9282.84)(399.27, 4558.74) FindByMolecularFeature C24 H38 O3 16
301.819@0.89331245 301.819@0.89331245 + 301.819 0.89331245 (324.8085, 33409.34)(626.6255, 7881.35) FindByMolecularFeature 16
3-Acetamidopropanal +1.045 3-Acetamidopropanal [ C5 H9 N O2, overall=87.62, db=87.62, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +1.045 + 115.0634 1.045 87.62 C18170 (138.0534, 19924.28)(116.0705, 1176794.1)(117.074, 74316.91)(231.1357, 9274.2)(232.1357, 2108.17) FindByMolecularFeature C5 H9 N O2 16
3-Butylidene-7-hydroxyphthalide 3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=78.40, db=78.40, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ] 93236-67-0 3-Butylidene-7-hydroxyphthalide + 204.0795 11.82025 78.4 C09921 (205.0868, 23066.05)(206.0905, 4006.58) FindByMolecularFeature C12 H12 O3 16
3-Butylidene-7-hydroxyphthalide +11.980751 3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=80.33, db=80.33, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ] 93236-67-0 3-Butylidene-7-hydroxyphthalide +11.980751 + 204.0795 11.980751 80.33 C09921 (205.0868, 21206.08)(206.0896, 3518.82) FindByMolecularFeature C12 H12 O3 16
3-Dehydrocarnitine +3.5965626 3-Dehydrocarnitine [ C7 H14 N O3, overall=97.35, db=97.35, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +3.5965626 + 159.09 3.5965626 97.35 C02636 (142.0864, 14477.09)(182.0795, 14406.46)(183.0772, 1380.48)(341.1731, 1858.8)(160.0974, 128166.57)(161.1005, 11267.75)(162.1065, 1664.93) FindByMolecularFeature C7 H14 N O3 16
3-Hydroxy-1-indanone +10.597 3-Hydroxy-1-indanone [ C9 H8 O2, overall=85.95, db=85.95, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ] 26976-59-0 3-Hydroxy-1-indanone +10.597 + 148.0528 10.597 85.95 C07720 (149.0601, 33475.0)(150.064, 3462.93) FindByMolecularFeature C9 H8 O2 16
3-Hydroxy-1-indanone +6.8403754 3-Hydroxy-1-indanone [ C9 H8 O2, overall=87.17, db=87.17, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ] 26976-59-0 3-Hydroxy-1-indanone +6.8403754 + 148.0527 6.8403754 87.17 C07720 (149.06, 34376.76)(150.0631, 3357.78) FindByMolecularFeature C9 H8 O2 16
3-hydroxy-3-methyl-2-oxo-pentanoic acid 3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=98.49, db=98.49, KEGG ID=C04237, METLIN ID=34692 ] 3-hydroxy-3-methyl-2-oxo-pentanoic acid + 146.0581 11.010188 98.49 C04237 (129.0547, 58011.26)(130.0583, 4598.45)(147.0656, 119291.77)(148.0691, 7905.04)(149.0674, 2290.47) FindByMolecularFeature C6 H10 O4 16
3-ketosphingosine 3-ketosphingosine [ C18 H35 N O2, overall=46.74, db=46.74, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ] 19767-16-9 3-ketosphingosine + 297.2667 11.843876 46.74 C06121 (280.263, 4987.93)(320.2555, 10361.04)(298.2745, 10015.88)(299.2741, 1687.7) FindByMolecularFeature C18 H35 N O2 16
3-ketosphingosine +11.975686 3-ketosphingosine [ C18 H35 N O2, overall=47.48, db=47.48, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ] 19767-16-9 3-ketosphingosine +11.975686 + 297.2669 11.975686 47.48 C06121 (280.264, 7850.98)(320.2562, 11265.75)(298.2732, 6539.84)(299.2669, 2638.09) FindByMolecularFeature C18 H35 N O2 16
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=98.44, db=98.44, 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 + 140.0589 1.0451249 98.44 C13693 (163.048, 9290.01)(141.0661, 1006605.1)(142.0694, 73114.27)(143.0775, 9715.42)(158.0914, 2021.43)(298.1492, 3006.89) FindByMolecularFeature C6 H8 N2 O2 16
4,5-epoxy-17R-HDHA 4,5-epoxy-17R-HDHA [ C25 H34 O4, overall=92.29, db=92.29, Lipid ID=LMFA04000078, METLIN ID=75237 ] 4,5-epoxy-17R-HDHA + 398.2436 11.801938 92.29 (421.2335, 62703.91)(422.2369, 12408.18)(423.239, 2252.79)(399.2524, 372978.38)(400.2548, 83055.5)(401.257, 12922.43)(402.2612, 1561.01) FindByMolecularFeature C25 H34 O4 16 LMFA04000078
4-Amino-2-methyl-5-phosphomethylpyrimidine 4-Amino-2-methyl-5-phosphomethylpyrimidine [ C6 H10 N3 O4 P, overall=60.44, db=60.44, CAS ID=945-94-8, KEGG ID=C04556, METLIN ID=3353 ] 945-94-8 4-Amino-2-methyl-5-phosphomethylpyrimidine + 236.066 4.533375 60.44 C04556 (237.0733, 71614.16)(238.0764, 8120.42)(239.0722, 7015.87) FindByMolecularFeature C6 H10 N3 O4 P 16
4'-Hydroxytrimethoprim 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=78.44, db=78.44, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim + 276.1218 6.060312 78.44 (299.1111, 7762.42)(300.1153, 1609.5)(277.1294, 2732.11)(294.1559, 6775.26)(295.1589, 1203.83) FindByMolecularFeature C13 H16 N4 O3 16
4'-Hydroxytrimethoprim +7.9788747 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=80.09, db=80.09, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim +7.9788747 + 276.1216 7.9788747 80.09 (299.1107, 18602.6)(300.1143, 2603.9)(277.129, 28123.42)(278.1343, 3934.79)(294.1556, 9280.2)(295.1564, 1297.64) FindByMolecularFeature C13 H16 N4 O3 16
4-keto palmitic acid 4-keto palmitic acid [ C16 H30 O3, overall=96.73, db=96.73, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid + 270.2202 10.392687 96.73 (293.2094, 106452.66)(294.213, 19099.96)(295.2217, 1841.24)(271.2298, 1244.12)(288.254, 82539.26)(289.2571, 14357.82)(290.2573, 2080.8) FindByMolecularFeature C16 H30 O3 16 LMFA01060052
4-Methylhistamine 4-Methylhistamine [ C6 H11 N3, overall=76.22, db=76.22, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ] 36507-31-0 4-Methylhistamine - 171.0991 3.4134998 76.22 C17929 (170.0919, 145340.16)(171.0951, 4858.94)(172.0966, 1030.94) FindByMolecularFeature C6 H11 N3 16
4-PIOL 4-PIOL [ C8 H12 N2 O2, overall=84.63, db=84.63, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL + 168.0883 0.876 84.63 C13710 (191.0773, 182696.52)(192.0803, 14928.77)(193.0837, 1642.12)(359.1643, 11606.3)(169.0953, 68240.18)(170.0976, 6017.51) FindByMolecularFeature C8 H12 N2 O2 16
57.959@0.8974375 57.959@0.8974375 + 57.959 0.8974375 (80.9481, 418682.16)(138.9065, 64337.65) FindByMolecularFeature 16
59.9557@0.8976251 59.9557@0.8976251 + 59.9557 0.8976251 (82.9448, 133985.28)(142.9007, 8327.6) FindByMolecularFeature 16
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=39.98, db=39.98, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid + 164.0441 0.83656245 39.98 (165.0514, 177772.55)(166.0529, 33375.42)(167.0495, 27635.97)(168.0523, 2145.45) FindByMolecularFeature C7 H10 O3 16 LMFA01050262
5-Hydroxymethyl-2-furaldehyde +11.819752 5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=55.34, db=55.34, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ] 67-47-0 5-Hydroxymethyl-2-furaldehyde +11.819752 + 148.0164 11.819752 55.34 C11101 (149.0235, 50182.34)(150.0274, 4754.72) FindByMolecularFeature C6 H6 O3 16
5-methyl-octadecanoic acid 5-methyl-octadecanoic acid [ C19 H38 O2, overall=83.96, db=83.96, METLIN ID=34606 ] 5-methyl-octadecanoic acid + 315.314 10.892875 83.96 (316.3213, 10219.92)(317.3241, 2408.48) FindByMolecularFeature C19 H38 O2 16
5S-HETE di-endoperoxide 5S-HETE di-endoperoxide [ C20 H34 O8, overall=82.70, db=82.70, Lipid ID=LMFA03000011, METLIN ID=74966 ] 5S-HETE di-endoperoxide + 402.2257 12.385064 82.7 (425.2147, 6761.36)(426.2179, 1564.0)(403.2323, 4234.97) FindByMolecularFeature C20 H34 O8 16 LMFA03000011
6,8-dihydroxy-octanoic acid 6,8-dihydroxy-octanoic acid [ C8 H16 O4, overall=63.83, db=63.83, Lipid ID=LMFA01050228, METLIN ID=74602 ] 6,8-dihydroxy-octanoic acid - 236.1281 8.741625 63.83 (235.1207, 9246.82)(236.1233, 1480.98) FindByMolecularFeature C8 H16 O4 16 LMFA01050228
6-ethyl-dodecanoic acid 6-ethyl-dodecanoic acid [ C14 H28 O2, overall=83.59, db=83.59, METLIN ID=34590 ] 6-ethyl-dodecanoic acid - 228.2086 12.809501 83.59 (227.2011, 13365.07)(228.2046, 2448.74) FindByMolecularFeature C14 H28 O2 16
82.0032@0.88031244 82.0032@0.88031244 + 82.0032 0.88031244 (104.9922, 80112.62)(105.9963, 2473.97)(186.9962, 19134.96) FindByMolecularFeature 16
9-hydroxy-16-oxo-hexadecanoic acid +12.447687 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=59.56, db=59.56, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid +12.447687 + 286.2152 12.447687 59.56 (309.2048, 5948.6)(310.207, 2242.95)(311.2125, 1729.78)(287.2222, 5530.59)(288.2272, 2050.86)(304.2486, 11438.9)(305.2466, 3961.42)(306.2512, 906.16) FindByMolecularFeature C16 H30 O4 16 LMFA01170059
Acetophenazine Acetophenazine [ C23 H29 N3 O2 S, overall=81.47, db=81.47, CAS ID=2751-68-0, KEGG ID=C06807, METLIN ID=66555 ] 2751-68-0 Acetophenazine + 433.1818 3.339625 81.47 C06807 (434.1896, 423966.97)(435.1916, 99742.81)(436.1875, 51322.83)(437.1891, 9761.74)(438.1906, 2345.22) FindByMolecularFeature C23 H29 N3 O2 S 16
Acetylcholine Acetylcholine [ C7 H16 N O2, overall=99.45, db=99.45, CAS ID=51-84-3, KEGG ID=C01996, METLIN ID=57, HMP ID=HMDB00895 ] 51-84-3 Acetylcholine + 145.1106 1.0855 99.45 C01996 (168.1026, 2254.2)(146.1178, 1091264.1)(147.1211, 83093.41)(148.1223, 9296.32)(291.2281, 46732.01)(292.2313, 7171.57) FindByMolecularFeature C7 H16 N O2 16 HMDB00895
Acetylenedicarboxylate Acetylenedicarboxylate [ C4 H2 O4, overall=71.04, db=71.04, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ] 142-45-0 Acetylenedicarboxylate - 113.993 0.87206244 71.04 C03248 (112.9856, 191913.0)(113.9891, 4719.85)(114.9903, 2092.82) FindByMolecularFeature C4 H2 O4 16
Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- -10.724501 Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- [ C17 H26 O3, overall=80.99, db=80.99, Lipid ID=LMFA01050258, METLIN ID=74623 ] Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- -10.724501 - 278.1875 10.724501 80.99 (277.1804, 8073.09)(278.1832, 1799.08) FindByMolecularFeature C17 H26 O3 16 LMFA01050258
Aclacinomycin S Aclacinomycin S [ C36 H45 N O13, overall=83.93, db=83.93, KEGG ID=C18635, METLIN ID=72426 ] Aclacinomycin S - 699.2921 12.844124 83.93 C18635 (698.2849, 14792.32)(699.2891, 5863.51)(700.2909, 1089.76) FindByMolecularFeature C36 H45 N O13 16
Ala Trp Ser Ala Trp Ser [ C17 H22 N4 O5, overall=43.95, db=43.95, METLIN ID=16464 ] Ala Trp Ser + 362.1582 7.033375 43.95 (385.1471, 6181.16)(363.1686, 1631.78)(380.1921, 4970.05)(381.1927, 1634.56) FindByMolecularFeature C17 H22 N4 O5 16
allopurinol +1.6051251 allopurinol [ C5 H4 N4 O, overall=89.29, db=89.29, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol +1.6051251 + 136.0387 1.6051251 89.29 C06816 (159.0281, 22910.99)(160.032, 1644.27)(295.0673, 2475.86)(137.0458, 115808.66)(138.0492, 9497.87)(139.0509, 5896.45) FindByMolecularFeature C5 H4 N4 O 16
Alloxydim Alloxydim [ C17 H25 N O5, overall=96.52, db=96.52, CAS ID=55634-91-8, KEGG ID=C18772, METLIN ID=72543 ] 55634-91-8 Alloxydim - 323.1723 10.69 96.52 C18772 (322.165, 54873.05)(323.1683, 11175.25)(324.1709, 1697.71) FindByMolecularFeature C17 H25 N O5 16
all-trans-hexaprenyl diphosphate all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=92.38, db=92.38, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate + 603.347 5.3835 92.38 C01230 (604.3548, 622578.7)(605.3577, 195476.8)(606.3593, 45879.0)(607.3624, 7854.04)(608.3641, 820.15) FindByMolecularFeature C30 H52 O7 P2 16 LMPR03030005
aluminum acetate aluminum acetate [ C6 H9 Al O6, overall=83.58, db=83.58, CAS ID=139-12-8, METLIN ID=4000 ] 139-12-8 aluminum acetate - 250.0281 0.9624375 83.58 (249.0212, 64352.51)(250.0269, 3406.28)(251.0249, 1722.88)(231.0136, 7603.72) FindByMolecularFeature C6 H9 Al O6 16
Anhalonidine +1.3523124 Anhalonidine [ C12 H17 N O3, overall=95.35, db=95.35, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +1.3523124 + 245.1021 1.3523124 95.35 C16704 (246.1093, 92511.54)(247.1134, 10961.13)(248.1142, 2147.76) FindByMolecularFeature C12 H17 N O3 16
Aspidinol Aspidinol [ C12 H16 O4, overall=86.19, db=86.19, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ] 519-40-4 Aspidinol - 224.1046 7.8015633 86.19 C10673 (223.0975, 15672.05)(224.101, 2318.39) FindByMolecularFeature C12 H16 O4 16
Avermectin A1a monosaccharide +11.7942505 Avermectin A1a monosaccharide [ C42 H62 O11, overall=94.72, db=94.72, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +11.7942505 + 759.4555 11.7942505 94.72 C11982 (760.4631, 15082.14)(761.4682, 6955.5)(762.4681, 2448.0) FindByMolecularFeature C42 H62 O11 16
Benzal chloride Benzal chloride [ C7 H6 Cl2, overall=58.13, db=58.13, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ] 98-87-3 Benzal chloride - 159.9859 0.8296875 58.13 C19165 (158.9786, 271300.06)(159.9801, 43602.35)(160.9768, 37776.4)(161.9813, 1715.45) FindByMolecularFeature C7 H6 Cl2 16
Betaine +1.23025 Betaine [ C5 H12 N O2, overall=99.83, db=99.83, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine +1.23025 + 100.0524 1.23025 99.83 C00719 (101.0601, 357544.4)(102.0634, 23952.85)(103.0655, 2397.28)(118.0863, 746185.6)(119.0897, 45977.2)(120.0913, 4594.73)(218.1394, 1542.58) FindByMolecularFeature C5 H12 N O2 16 HMDB00043
Bis (2-hydroxypropyl) amine Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=99.21, db=99.21, CAS ID=110-97-4, METLIN ID=44741 ] 110-97-4 Bis (2-hydroxypropyl) amine + 133.1104 1.4601251 99.21 (134.1178, 210222.89)(135.1212, 16526.88)(136.1232, 1498.47) FindByMolecularFeature C6 H15 N O2 16
Bis (2-hydroxypropyl) amine +1.6224375 Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=98.89, db=98.89, CAS ID=110-97-4, METLIN ID=44741 ] 110-97-4 Bis (2-hydroxypropyl) amine +1.6224375 + 133.1105 1.6224375 98.89 (156.1024, 2089.06)(134.1179, 264930.0)(135.1213, 20434.81)(136.1234, 1965.81) FindByMolecularFeature C6 H15 N O2 16
Buthiobate Buthiobate [ C21 H28 N2 S2, overall=63.83, db=63.83, CAS ID=51308-54-4, KEGG ID=C18930, METLIN ID=72691 ] 51308-54-4 Buthiobate - 432.1898 10.015688 63.83 C18930 (431.1829, 7440.35)(432.1851, 2031.4) FindByMolecularFeature C21 H28 N2 S2 16
C10 H22 O4 [ C10 H22 O4, overall=47.17, db=0.00, mfg=94.34 ] C10 H22 O4 + 206.1525 6.713875 47.17 (207.1598, 25816.45)(208.1628, 3375.49)(209.1568, 617.39)(224.1864, 14143.84)(225.1893, 2844.29) FindByMolecularFeature C10 H22 O4 16
C10 H8 N O S3 [ C10 H8 N O S3, overall=37.78, db=0.00, mfg=75.55 ] C10 H8 N O S3 + 253.9762 0.8786875 37.78 (254.9835, 43736.86)(255.9863, 2748.98)(256.9934, 4134.85) FindByMolecularFeature C10 H8 N O S3 16
C11 H12 N4 O [ C11 H12 N4 O, overall=42.29, db=0.00, mfg=84.57 ] C11 H12 N4 O + 216.1005 6.0420628 42.29 (239.0909, 3392.31)(217.1078, 30278.41)(218.1113, 3561.03)(234.1345, 15765.26)(235.1372, 2957.86) FindByMolecularFeature C11 H12 N4 O 16
C11 H6 Cl2 N5 O6 S4 [ C11 H6 Cl2 N5 O6 S4, overall=43.88, db=0.00, mfg=87.75 ] C11 H6 Cl2 N5 O6 S4 - 501.8582 0.87324995 43.88 (500.8506, 43149.6)(501.8538, 2817.82)(502.8481, 29731.99)(503.8505, 2094.38)(504.8438, 9453.6) FindByMolecularFeature C11 H6 Cl2 N5 O6 S4 16
C12 H17 O2 [ C12 H17 O2, overall=40.81, db=0.00, mfg=81.61 ] C12 H17 O2 - 193.1226 9.453937 40.81 (192.1149, 7658.53)(193.1201, 1034.91) FindByMolecularFeature C12 H17 O2 16
C12 H2 O15 [ C12 H2 O15, overall=40.52, db=0.00, mfg=81.04 ] C12 H2 O15 - 385.9413 0.8699376 40.52 (384.934, 71164.02)(385.9374, 5242.6)(386.9379, 1697.58) FindByMolecularFeature C12 H2 O15 16
C12 H23 N O3 [ C12 H23 N O3, overall=40.38, db=0.00, mfg=80.77 ] C12 H23 N O3 + 229.1692 7.2073135 40.38 (212.1661, 11674.18)(252.1585, 15019.82)(230.176, 17680.1)(231.1797, 2870.56) FindByMolecularFeature C12 H23 N O3 16
C12 H25 Cl N4 O2 S4 [ C12 H25 Cl N4 O2 S4, overall=48.81, db=0.00, mfg=97.61 ] C12 H25 Cl N4 O2 S4 - 420.0545 9.453312 48.81 (419.0474, 5309.58)(420.049, 1076.94)(421.0443, 3036.78)(422.0488, 616.44)(423.0445, 441.09) FindByMolecularFeature C12 H25 Cl N4 O2 S4 16
C12 H26 O3 [ C12 H26 O3, overall=48.44, db=0.00, mfg=96.87 ] C12 H26 O3 + 218.1889 10.255438 48.44 (241.1779, 21728.67)(242.1827, 3580.4)(219.1963, 49228.0)(220.1995, 6807.72)(221.1991, 1058.65)(236.2227, 40557.63)(237.2258, 6093.48) FindByMolecularFeature C12 H26 O3 16
C12 H26 O3 +11.065876 [ C12 H26 O3, overall=42.25, db=0.00, mfg=84.51 ] C12 H26 O3 +11.065876 + 218.1889 11.065876 42.25 (241.1802, 2582.04)(219.196, 16541.56)(220.2, 2419.81)(236.2226, 14039.84)(237.2251, 2248.35) FindByMolecularFeature C12 H26 O3 16
C12 H26 O7 [ C12 H26 O7, overall=49.17, db=0.00, mfg=98.34 ] C12 H26 O7 + 282.1682 4.3468127 49.17 (283.1754, 17132.12)(284.179, 2189.98)(285.1808, 1726.77)(300.2022, 143199.61)(301.2052, 20843.16)(302.2039, 4449.21) FindByMolecularFeature C12 H26 O7 16
C13 H20 O4 [ C13 H20 O4, overall=42.66, db=0.00, mfg=85.33 ] C13 H20 O4 - 240.1359 9.890313 42.66 (239.1285, 15775.99)(240.1319, 2533.5)(299.1537, 1100.34) FindByMolecularFeature C13 H20 O4 16
C13 H25 N O3 [ C13 H25 N O3, overall=49.02, db=0.00, mfg=98.03 ] C13 H25 N O3 + 243.1842 7.8264995 49.02 (226.1808, 36150.63)(227.1823, 4858.96)(266.1733, 35353.32)(267.1748, 6255.57)(268.1708, 1486.35)(244.1912, 64478.41)(245.1945, 10700.14)(246.1963, 1674.59) FindByMolecularFeature C13 H25 N O3 16
C13 H27 N5 O2 S [ C13 H27 N5 O2 S, overall=41.22, db=0.00, mfg=82.44 ] C13 H27 N5 O2 S + 317.1893 5.707313 41.22 (318.1971, 8510.7)(335.2234, 133717.12)(336.2269, 11190.39)(652.4114, 23188.2)(653.415, 7410.71)(654.4174, 1954.18) FindByMolecularFeature C13 H27 N5 O2 S 16
C13 H28 O3 [ C13 H28 O3, overall=41.25, db=0.00, mfg=82.49 ] C13 H28 O3 + 232.2047 11.122874 41.25 (255.1944, 5696.47)(256.1944, 2491.33)(233.2118, 11188.45)(234.2151, 1964.64)(250.2386, 4578.7)(251.2413, 1407.63) FindByMolecularFeature C13 H28 O3 16
C13 H3 Cl N3 O9 S2 [ C13 H3 Cl N3 O9 S2, overall=40.53, db=0.00, mfg=81.06 ] C13 H3 Cl N3 O9 S2 - 443.8997 0.8710625 40.53 (442.8923, 52873.89)(443.8958, 3528.57)(444.8898, 18274.41)(445.8929, 1864.08)(446.8812, 4775.54) FindByMolecularFeature C13 H3 Cl N3 O9 S2 16
C13 H30 N3 O3 [ C13 H30 N3 O3, overall=34.65, db=0.00, mfg=69.30 ] C13 H30 N3 O3 + 276.2302 11.148125 34.65 (277.237, 9197.48)(278.2438, 2311.7)(279.2327, 1829.15)(294.2641, 15244.8)(295.2658, 2635.72)(296.2566, 1873.21) FindByMolecularFeature C13 H30 N3 O3 16
C14 H3 Cl N S4 [ C14 H3 Cl N S4, overall=45.28, db=0.00, mfg=90.57 ] C14 H3 Cl N S4 - 347.8848 0.90925 45.28 (346.8776, 96859.65)(347.8773, 19246.93)(348.8749, 48244.14)(349.8757, 8650.52)(350.8709, 7391.43)(351.8707, 1075.91) FindByMolecularFeature C14 H3 Cl N S4 16
C14 H30 O3 [ C14 H30 O3, overall=42.71, db=0.00, mfg=85.42 ] C14 H30 O3 + 246.2202 11.762251 42.71 (269.2095, 31658.41)(270.2131, 5672.89)(247.2275, 61150.83)(248.2306, 9740.09)(264.2539, 40949.38)(265.2572, 6106.37) FindByMolecularFeature C14 H30 O3 16
C15 H2 N O S5 [ C15 H2 N O S5, overall=42.58, db=0.00, mfg=85.16 ] C15 H2 N O S5 - 371.8747 0.90375006 42.58 (370.8678, 23796.0)(371.8677, 6030.83)(372.8659, 5701.43)(373.8663, 702.33)(352.8571, 7046.5)(353.8569, 2068.08) FindByMolecularFeature C15 H2 N O S5 16
C15 H26 N5 O5 [ C15 H26 N5 O5, overall=47.60, db=0.00, mfg=95.21 ] C15 H26 N5 O5 - 356.1937 8.7415 47.6 (355.1864, 14003.48)(356.1902, 2476.39)(357.1924, 761.14) FindByMolecularFeature C15 H26 N5 O5 16
C15 H32 O3 [ C15 H32 O3, overall=39.97, db=0.00, mfg=79.94 ] C15 H32 O3 + 260.2353 12.244751 39.97 (283.2248, 9613.27)(284.2274, 2092.25)(261.2428, 11632.05)(262.2477, 2276.58)(278.2686, 7929.7)(279.2701, 2366.68)(280.2631, 1794.02) FindByMolecularFeature C15 H32 O3 16
C16 H34 N2 O2 [ C16 H34 N2 O2, overall=42.75, db=0.00, mfg=85.50 ] C16 H34 N2 O2 + 286.2624 9.153376 42.75 (287.2695, 13557.73)(288.2719, 2617.05) FindByMolecularFeature C16 H34 N2 O2 16
C16 H34 O3 [ C16 H34 O3, overall=42.75, db=0.00, mfg=85.49 ] C16 H34 O3 + 274.2511 12.647689 42.75 (297.2405, 19313.62)(298.2445, 4731.85)(275.2589, 19402.53)(276.2614, 4081.87)(292.285, 16842.62)(293.2886, 3158.03) FindByMolecularFeature C16 H34 O3 16
C16 H34 O4 [ C16 H34 O4, overall=49.32, db=0.00, mfg=98.65 ] C16 H34 O4 + 290.2461 11.7700615 49.32 (313.234, 2941.7)(291.2535, 21628.64)(292.2558, 3622.52)(308.2799, 39140.4)(309.2829, 7521.79)(310.2845, 1513.29) FindByMolecularFeature C16 H34 O4 16
C16:4n-4,8,10,14 C16:4n-4,8,10,14 [ C16 H24 O2, overall=80.55, db=80.55, Lipid ID=LMFA01030280, METLIN ID=73954 ] C16:4n-4,8,10,14 + 248.1782 11.4935 80.55 (249.1854, 23233.31)(250.1882, 5159.95) FindByMolecularFeature C16 H24 O2 16 LMFA01030280
C17 H30 N4 [ C17 H30 N4, overall=39.55, db=0.00, mfg=79.11 ] C17 H30 N4 + 290.2461 11.713124 39.55 (291.2538, 3999.05)(308.2798, 9772.28)(309.2828, 2413.0) FindByMolecularFeature C17 H30 N4 16
C17 Sphinganine C17 Sphinganine [ C17 H37 N O2, overall=85.72, db=85.72, Lipid ID=LMSP01040003, METLIN ID=41558 ] C17 Sphinganine + 287.2831 9.605375 85.72 (288.2901, 31055.2)(289.2936, 6030.18) FindByMolecularFeature C17 H37 N O2 16 LMSP01040003
C18 H38 O4 [ C18 H38 O4, overall=42.36, db=0.00, mfg=84.73 ] C18 H38 O4 + 318.2769 12.642812 42.36 (341.266, 2551.06)(319.2851, 10392.19)(320.2902, 2243.68)(336.3111, 24968.32)(337.314, 5354.8) FindByMolecularFeature C18 H38 O4 16
C19 H33 N15 O2 [ C19 H33 N15 O2, overall=39.86, db=0.00, mfg=79.72 ] C19 H33 N15 O2 + 503.294 11.680875 39.86 (521.3271, 13099.44)(522.3316, 3483.54)(1024.6198, 4536.83)(1025.6212, 2891.46) FindByMolecularFeature C19 H33 N15 O2 16
C19 H36 N7 [ C19 H36 N7, overall=42.68, db=0.00, mfg=85.35 ] C19 H36 N7 + 362.303 12.634063 42.68 (363.3106, 4156.85)(364.3128, 1469.92)(380.3374, 20727.9)(381.3402, 4864.39) FindByMolecularFeature C19 H36 N7 16
C19 H38 N2 O3 [ C19 H38 N2 O3, overall=49.62, db=0.00, mfg=99.24 ] C19 H38 N2 O3 + 342.2886 9.055625 49.62 (365.2775, 11836.49)(366.2807, 3076.03)(343.2959, 60157.71)(344.2991, 12406.65)(345.3012, 1763.22) FindByMolecularFeature C19 H38 N2 O3 16
C19 H40 O5 [ C19 H40 O5, overall=42.14, db=0.00, mfg=84.28 ] C19 H40 O5 + 348.2875 12.238375 42.14 (349.2954, 4101.86)(350.2941, 1316.01)(366.3216, 14213.76)(367.3254, 3056.31) FindByMolecularFeature C19 H40 O5 16
C19 H41 N [ C19 H41 N, overall=42.12, db=0.00, mfg=84.24 ] C19 H41 N + 283.3243 12.394438 42.12 (284.3317, 29066.12)(285.3349, 6834.12) FindByMolecularFeature C19 H41 N 16
C20 H29 N6 O20 [ C20 H29 N6 O20, overall=48.31, db=0.00, mfg=96.63 ] C20 H29 N6 O20 - 673.1439 10.413187 48.31 (672.1366, 10093.87)(673.1399, 2847.51)(674.1409, 949.11) FindByMolecularFeature C20 H29 N6 O20 16
C20 H34 N7 [ C20 H34 N7, overall=41.38, db=0.00, mfg=82.76 ] C20 H34 N7 + 372.2871 11.7561245 41.38 (355.2853, 4320.38)(356.2873, 1464.07)(395.2762, 7883.13)(396.2787, 2121.99)(373.2982, 2845.58)(390.3205, 2717.22) FindByMolecularFeature C20 H34 N7 16
C20 H34 N7 +11.998876 [ C20 H34 N7, overall=39.98, db=0.00, mfg=79.97 ] C20 H34 N7 +11.998876 + 372.2879 11.998876 39.98 (355.2873, 3876.68)(395.2763, 12761.42)(396.28, 3712.15)(373.2988, 2980.23)(374.297, 1235.22)(390.3215, 3698.97) FindByMolecularFeature C20 H34 N7 16
C20 H41 N8 O [ C20 H41 N8 O, overall=42.30, db=0.00, mfg=84.60 ] C20 H41 N8 O + 409.3402 12.228437 42.3 (410.3474, 9882.64)(411.3507, 2442.5) FindByMolecularFeature C20 H41 N8 O 16
C20 H42 N3 O5 [ C20 H42 N3 O5, overall=49.47, db=0.00, mfg=98.95 ] C20 H42 N3 O5 - 404.3124 13.720437 49.47 (403.3051, 66314.05)(404.3084, 15128.29)(405.3097, 3404.87)(463.3241, 806.26)(449.3108, 14552.64)(450.3132, 4708.76)(451.3116, 2444.07) FindByMolecularFeature C20 H42 N3 O5 16
C21 H37 N [ C21 H37 N, overall=42.30, db=0.00, mfg=84.60 ] C21 H37 N + 303.2928 11.394375 42.3 (304.3001, 46969.28)(305.3042, 10545.92) FindByMolecularFeature C21 H37 N 16
C21 H37 N +12.494438 [ C21 H37 N, overall=48.86, db=0.00, mfg=97.72 ] C21 H37 N +12.494438 + 303.2933 12.494438 48.86 (304.3006, 157187.66)(305.3039, 34749.78)(306.3058, 4884.33) FindByMolecularFeature C21 H37 N 16
C21 H40 O5 [ C21 H40 O5, overall=48.56, db=0.00, mfg=97.11 ] C21 H40 O5 + 372.2878 11.858252 48.56 (355.2853, 13429.08)(356.2885, 3235.15)(395.2776, 35092.44)(396.2805, 8217.9)(397.2853, 1796.82)(373.2961, 7645.11)(374.2983, 3130.57)(390.321, 8876.57)(391.3233, 2893.18) FindByMolecularFeature C21 H40 O5 16
C21 H40 O5 +12.089812 [ C21 H40 O5, overall=48.81, db=0.00, mfg=97.63 ] C21 H40 O5 +12.089812 + 372.2878 12.089812 48.81 (355.2851, 7148.8)(356.2897, 1712.37)(395.2767, 39440.95)(396.2805, 9506.99)(397.2805, 2278.38)(373.2957, 6596.75)(374.3024, 1840.21)(390.3212, 12696.59)(391.3232, 3199.88) FindByMolecularFeature C21 H40 O5 16
C21 H42 N2 O3 [ C21 H42 N2 O3, overall=42.08, db=0.00, mfg=84.16 ] C21 H42 N2 O3 + 370.3196 10.302564 42.08 (393.3092, 3576.69)(371.327, 15656.19)(372.33, 3886.39) FindByMolecularFeature C21 H42 N2 O3 16
C21 H43 N8 O [ C21 H43 N8 O, overall=42.23, db=0.00, mfg=84.46 ] C21 H43 N8 O + 423.3566 12.6223135 42.23 (424.3632, 21414.46)(425.366, 5610.27) FindByMolecularFeature C21 H43 N8 O 16
C22 H44 S2 [ C22 H44 S2, overall=42.30, db=0.00, mfg=84.59 ] C22 H44 S2 + 372.288 11.805812 42.3 (355.2856, 6822.12)(356.2844, 2738.47)(357.2959, 1561.33)(395.2766, 16192.72)(396.281, 3491.86)(397.2898, 1526.98)(373.2967, 4099.94)(374.2997, 1597.9)(390.3204, 4245.08) FindByMolecularFeature C22 H44 S2 16
C22 H48 N3 O2 S2 [ C22 H48 N3 O2 S2, overall=41.65, db=0.00, mfg=83.30 ] C22 H48 N3 O2 S2 - 450.3179 14.088811 41.65 (449.3107, 8000.05)(450.3127, 2919.35)(451.3113, 1539.27) FindByMolecularFeature C22 H48 N3 O2 S2 16
C23 H41 N +11.98425 [ C23 H41 N, overall=41.69, db=0.00, mfg=83.37 ] C23 H41 N +11.98425 + 331.3239 11.98425 41.69 (332.3313, 39628.99)(333.3344, 11134.9) FindByMolecularFeature C23 H41 N 16
C23 H41 N +12.186501 [ C23 H41 N, overall=49.38, db=0.00, mfg=98.75 ] C23 H41 N +12.186501 + 331.3243 12.186501 49.38 (332.3316, 69140.1)(333.3349, 16537.37)(334.3382, 2365.62) FindByMolecularFeature C23 H41 N 16
C23 H42 N9 O [ C23 H42 N9 O, overall=41.23, db=0.00, mfg=82.45 ] C23 H42 N9 O + 460.3511 13.012249 41.23 (461.3581, 9535.84)(462.3616, 2761.63) FindByMolecularFeature C23 H42 N9 O 16
C24 H24 N3 O2 [ C24 H24 N3 O2, overall=44.99, db=0.00, mfg=89.99 ] C24 H24 N3 O2 + 386.1861 10.0338125 44.99 (409.1746, 15195.84)(410.1778, 3074.69)(387.1935, 34461.75)(388.1972, 7312.7)(389.2039, 1692.65)(404.2198, 5353.48) FindByMolecularFeature C24 H24 N3 O2 16
C24 H49 N3 O4 +13.289749 [ C24 H49 N3 O4, overall=49.36, db=0.00, mfg=98.73 ] C24 H49 N3 O4 +13.289749 + 443.3724 13.289749 49.36 (444.3795, 27960.28)(445.3823, 7799.99)(446.3844, 1744.21) FindByMolecularFeature C24 H49 N3 O4 16
C24 H5 Cl N6 O16 S [ C24 H5 Cl N6 O16 S, overall=39.64, db=0.00, mfg=79.27 ] C24 H5 Cl N6 O16 S - 699.9175 11.897937 39.64 (698.9103, 22477.45)(699.9132, 3137.93)(700.9071, 7396.93)(701.9106, 497.93) FindByMolecularFeature C24 H5 Cl N6 O16 S 16
C25 H45 Cl N6 O13 [ C25 H45 Cl N6 O13, overall=47.50, db=0.00, mfg=95.00 ] C25 H45 Cl N6 O13 - 672.2733 12.844187 47.5 (671.2657, 8840.44)(672.2694, 3041.92)(673.2648, 3996.54)(674.2674, 939.87) FindByMolecularFeature C25 H45 Cl N6 O13 16
C25 H49 N5 O9 [ C25 H49 N5 O9, overall=49.49, db=0.00, mfg=98.98 ] C25 H49 N5 O9 + 563.3519 5.463312 49.49 (564.36, 545949.56)(565.3627, 152962.31)(566.3647, 34075.24)(567.3664, 5345.34) FindByMolecularFeature C25 H49 N5 O9 16
C26 H17 Cl N7 [ C26 H17 Cl N7, overall=40.80, db=0.00, mfg=81.61 ] C26 H17 Cl N7 + 462.1234 12.602812 40.8 (485.1126, 36569.76)(486.1135, 15453.0)(487.111, 11816.77)(488.1118, 3462.92)(463.131, 50826.28)(464.1317, 22426.2)(465.1301, 14927.44)(466.1298, 4284.58)(480.157, 16130.56)(481.1585, 7722.73)(482.1559, 5453.44)(483.1577, 1484.14) FindByMolecularFeature C26 H17 Cl N7 16
C27 H39 N2 O2 S4 [ C27 H39 N2 O2 S4, overall=37.57, db=0.00, mfg=75.13 ] C27 H39 N2 O2 S4 + 551.1894 14.763125 37.57 (552.1965, 6787.96)(553.1977, 3369.41)(554.1951, 2591.97) FindByMolecularFeature C27 H39 N2 O2 S4 16
C27 H46 O3 S [ C27 H46 O3 S, overall=43.81, db=0.00, mfg=87.63 ] C27 H46 O3 S - 450.3178 13.428875 43.81 (449.3105, 14116.88)(450.3133, 5111.83)(451.3115, 2415.32) FindByMolecularFeature C27 H46 O3 S 16
C27 H53 N5 O10 [ C27 H53 N5 O10, overall=49.59, db=0.00, mfg=99.19 ] C27 H53 N5 O10 + 607.3781 5.590375 49.59 (608.3863, 449177.66)(609.3891, 136531.19)(610.3909, 31807.47)(611.3922, 5746.33) FindByMolecularFeature C27 H53 N5 O10 16
C28 H20 N3 O2 [ C28 H20 N3 O2, overall=40.50, db=0.00, mfg=81.00 ] C28 H20 N3 O2 - 430.1561 9.45475 40.5 (429.1485, 5187.0)(430.1519, 1490.84) FindByMolecularFeature C28 H20 N3 O2 16
C28 H42 N7 O10 [ C28 H42 N7 O10, overall=49.45, db=0.00, mfg=98.91 ] C28 H42 N7 O10 + 636.2995 12.854063 49.45 (659.2884, 119948.48)(660.2915, 43595.87)(661.2944, 10055.62)(637.3061, 102912.02)(638.3094, 34925.8)(639.313, 8102.59)(654.3336, 525503.06)(655.3365, 209211.83)(656.339, 43982.88)(657.3408, 7820.35) FindByMolecularFeature C28 H42 N7 O10 16
C3 H2 N4 O S2 [ C3 H2 N4 O S2, overall=35.52, db=0.00, mfg=71.03 ] C3 H2 N4 O S2 - 173.965 0.909875 35.52 (172.9577, 42470.03)(173.9578, 4567.1)(174.9558, 2697.56)(232.9826, 2389.7)(218.9632, 1814.52) FindByMolecularFeature C3 H2 N4 O S2 16
C3 H6 O6 S3 [ C3 H6 O6 S3, overall=35.49, db=0.00, mfg=70.98 ] C3 H6 O6 S3 - 233.9319 0.90556246 35.49 (232.9246, 147518.75)(233.9241, 23425.85)(234.9227, 16787.45)(235.9227, 2087.82)(278.9299, 1705.21)(214.9141, 14819.18)(215.9136, 2197.62)(216.9115, 1650.09) FindByMolecularFeature C3 H6 O6 S3 16
C3 H7 Cl N2 O2 S4 [ C3 H7 Cl N2 O2 S4, overall=28.97, db=0.00, mfg=57.93 ] C3 H7 Cl N2 O2 S4 + 265.9082 0.88668746 28.97 (288.8968, 21353.0)(554.8057, 9908.68)(555.82, 2420.99)(556.7968, 7080.28) FindByMolecularFeature C3 H7 Cl N2 O2 S4 16
C3 O2 [ C3 O2, overall=34.10, db=0.00, mfg=68.20 ] C3 O2 + 67.9877 0.88100004 34.1 (90.9768, 330199.12)(91.9722, 3421.72)(92.9807, 1920.47)(158.9645, 249168.14)(159.9676, 5890.64)(160.9684, 2091.78) FindByMolecularFeature C3 O2 16
C30 H48 N9 O10 [ C30 H48 N9 O10, overall=49.31, db=0.00, mfg=98.62 ] C30 H48 N9 O10 + 694.3519 12.854063 49.31 (695.3596, 159190.31)(696.3629, 63719.34)(697.3654, 15380.69)(698.3678, 3317.22) FindByMolecularFeature C30 H48 N9 O10 16
C30 H52 O3 S [ C30 H52 O3 S, overall=46.83, db=0.00, mfg=93.66 ] C30 H52 O3 S - 492.3648 13.428751 46.83 (491.3576, 32270.43)(492.3598, 11751.84)(493.3587, 4905.05)(494.3596, 1391.62) FindByMolecularFeature C30 H52 O3 S 16
C30 H52 O3 S -13.720812 [ C30 H52 O3 S, overall=47.80, db=0.00, mfg=95.60 ] C30 H52 O3 S -13.720812 - 492.365 13.720812 47.8 (491.3576, 41444.92)(492.36, 15105.63)(493.3587, 5610.89)(494.3598, 763.12) FindByMolecularFeature C30 H52 O3 S 16
C31 H48 N6 O11 [ C31 H48 N6 O11, overall=41.80, db=0.00, mfg=83.60 ] C31 H48 N6 O11 + 680.3346 12.854126 41.8 (681.3436, 40381.67)(682.3509, 16137.69)(683.3566, 4583.24) FindByMolecularFeature C31 H48 N6 O11 16
C31 H59 N8 O4 [ C31 H59 N8 O4, overall=36.95, db=0.00, mfg=73.90 ] C31 H59 N8 O4 + 607.466 13.5105 36.95 (608.4726, 5820.45)(609.4769, 2295.59) FindByMolecularFeature C31 H59 N8 O4 16
C32 H33 N3 [ C32 H33 N3, overall=46.98, db=0.00, mfg=93.96 ] C32 H33 N3 + 459.2674 11.718125 46.98 (477.301, 8798.29)(478.3039, 1718.27)(936.5688, 9403.84)(937.5706, 6000.29)(938.5741, 2122.14) FindByMolecularFeature C32 H33 N3 16
C32 H45 N15 O [ C32 H45 N15 O, overall=37.15, db=0.00, mfg=74.31 ] C32 H45 N15 O + 655.3928 10.306749 37.15 (656.4005, 4695.91)(657.4034, 1983.31) FindByMolecularFeature C32 H45 N15 O 16
C32 H57 N15 [ C32 H57 N15, overall=36.89, db=0.00, mfg=73.78 ] C32 H57 N15 + 651.4917 13.491438 36.89 (652.499, 8581.0)(653.5012, 3700.51) FindByMolecularFeature C32 H57 N15 16
C33 H55 N15 O [ C33 H55 N15 O, overall=36.52, db=0.00, mfg=73.04 ] C33 H55 N15 O + 677.4709 12.205438 36.52 (678.4782, 10215.67)(679.4816, 4443.51) FindByMolecularFeature C33 H55 N15 O 16
C34 H63 N18 O [ C34 H63 N18 O, overall=34.91, db=0.00, mfg=69.83 ] C34 H63 N18 O + 739.543 13.453689 34.91 (740.5503, 6655.01)(741.5543, 3129.83) FindByMolecularFeature C34 H63 N18 O 16
C35 H47 N8 O3 +11.848999 [ C35 H47 N8 O3, overall=35.01, db=0.00, mfg=70.02 ] C35 H47 N8 O3 +11.848999 + 627.3774 11.848999 35.01 (628.3844, 8084.96)(629.3875, 3817.3) FindByMolecularFeature C35 H47 N8 O3 16
C36 H23 Cl N O2 [ C36 H23 Cl N O2, overall=40.05, db=0.00, mfg=80.09 ] C36 H23 Cl N O2 + 536.1433 13.152188 40.05 (519.14, 8677.84)(520.1407, 4041.72)(521.1368, 3463.46)(559.1328, 24461.77)(560.1342, 12418.91)(561.1325, 8972.85)(562.1317, 2563.79)(537.1492, 14489.92)(538.1501, 8130.56)(539.1478, 5312.24)(540.1493, 1405.67)(554.1772, 183146.89)(555.1776, 96584.27)(556.1757, 65925.2)(557.1754, 24213.08) FindByMolecularFeature C36 H23 Cl N O2 16
C37 H80 N15 O3 [ C37 H80 N15 O3, overall=48.79, db=0.00, mfg=97.59 ] C37 H80 N15 O3 + 782.6559 13.735062 48.79 (783.6633, 42525.75)(784.6658, 19893.24)(785.6676, 5491.84)(786.6647, 1379.45) FindByMolecularFeature C37 H80 N15 O3 16
C4 H2 N2 O8 [ C4 H2 N2 O8, overall=42.20, db=0.00, mfg=84.39 ] C4 H2 N2 O8 - 205.9812 0.81081253 42.2 (204.9739, 10602.58)(205.9798, 702.22)(250.9795, 9552.79)(251.9819, 805.54) FindByMolecularFeature C4 H2 N2 O8 16
C4 H4 N2 O6 S [ C4 H4 N2 O6 S, overall=42.64, db=0.00, mfg=85.29 ] C4 H4 N2 O6 S - 207.9804 0.82000005 42.64 (206.9728, 864835.8)(207.9763, 41453.93)(208.9769, 15739.49)(209.9794, 631.02) FindByMolecularFeature C4 H4 N2 O6 S 16
C4 N S2 [ C4 N S2, overall=21.82, db=0.00, mfg=43.65 ] C4 N S2 + 125.9462 0.8881876 21.82 (148.9356, 19959.57)(274.8813, 47811.56) FindByMolecularFeature C4 N S2 16
C40 H44 N O9 [ C40 H44 N O9, overall=48.00, db=0.00, mfg=95.99 ] C40 H44 N O9 - 682.302 12.844311 48 (681.2944, 14185.95)(682.298, 5396.0)(683.3011, 1488.68) FindByMolecularFeature C40 H44 N O9 16
C40 H84 N3 O2 S2 [ C40 H84 N3 O2 S2, overall=44.99, db=0.00, mfg=89.98 ] C40 H84 N3 O2 S2 - 702.5997 13.4296875 44.99 (701.5935, 3424.8)(702.5946, 1575.05)(703.5937, 800.73) FindByMolecularFeature C40 H84 N3 O2 S2 16
C43 H68 N13 O [ C43 H68 N13 O, overall=33.13, db=0.00, mfg=66.26 ] C43 H68 N13 O + 782.567 14.069624 33.13 (783.5742, 4911.4)(784.5761, 2603.7) FindByMolecularFeature C43 H68 N13 O 16
C45 H67 N8 O8 [ C45 H67 N8 O8, overall=48.09, db=0.00, mfg=96.18 ] C45 H67 N8 O8 + 847.508 11.755939 48.09 (848.5154, 14587.08)(849.5184, 7621.78)(850.5207, 2746.78) FindByMolecularFeature C45 H67 N8 O8 16
C46 H29 Cl N3 O S [ C46 H29 Cl N3 O S, overall=28.72, db=0.00, mfg=57.45 ] C46 H29 Cl N3 O S + 706.1769 14.251374 28.72 (707.185, 8040.16)(708.176, 5657.08)(709.1712, 4548.93)(710.1693, 1243.97) FindByMolecularFeature C46 H29 Cl N3 O S 16
C5 H11 N6 O [ C5 H11 N6 O, overall=44.10, db=0.00, mfg=88.21 ] C5 H11 N6 O + 171.0995 3.4273124 44.1 (194.0895, 17755.76)(172.1067, 1234067.2)(173.1134, 41262.71)(174.1139, 6296.33)(343.2049, 16381.01)(344.2076, 1958.89) FindByMolecularFeature C5 H11 N6 O 16
C5 H13 N O2 S2 [ C5 H13 N O2 S2, overall=38.12, db=0.00, mfg=76.23 ] C5 H13 N O2 S2 + 183.0388 0.83549994 38.12 (184.0461, 178707.6)(185.0479, 34852.7)(186.0419, 35575.6)(187.0468, 2820.01) FindByMolecularFeature C5 H13 N O2 S2 16
C5 H7 N4 S2 [ C5 H7 N4 S2, overall=23.80, db=0.00, mfg=47.60 ] C5 H7 N4 S2 - 187.0135 0.9635625 23.8 (186.004, 2769.66)(246.0227, 30723.79)(232.0124, 16345.32) FindByMolecularFeature C5 H7 N4 S2 16
C50 H34 Cl S [ C50 H34 Cl S, overall=42.39, db=0.00, mfg=84.79 ] C50 H34 Cl S + 701.2069 14.2515 42.39 (702.2141, 39555.38)(703.215, 26801.23)(704.2133, 22053.69)(705.2127, 9707.12) FindByMolecularFeature C50 H34 Cl S 16
C50 H67 N18 O2 [ C50 H67 N18 O2, overall=47.85, db=0.00, mfg=95.71 ] C50 H67 N18 O2 + 951.571 12.410938 47.85 (952.5769, 9604.96)(953.5793, 6257.82)(954.5837, 2014.38) FindByMolecularFeature C50 H67 N18 O2 16
C6 H14 O4 +3.225875 [ C6 H14 O4, overall=46.75, db=0.00, mfg=93.50 ] C6 H14 O4 +3.225875 + 150.0895 3.225875 46.75 (173.0804, 1747.76)(151.0967, 39557.01)(152.1004, 3878.41)(168.1235, 17033.19)(169.1266, 1826.45)(170.1283, 581.49) FindByMolecularFeature C6 H14 O4 16
C6 H2 N3 O2 S [ C6 H2 N3 O2 S, overall=42.69, db=0.00, mfg=85.37 ] C6 H2 N3 O2 S - 179.9853 0.8154375 42.69 (178.9784, 387043.94)(179.9815, 14255.89)(180.979, 9430.0)(238.9962, 1158.1) FindByMolecularFeature C6 H2 N3 O2 S 16
C7 H Cl N4 O3 S2 [ C7 H Cl N4 O3 S2, overall=45.70, db=0.00, mfg=91.41 ] C7 H Cl N4 O3 S2 - 287.9185 0.90618753 45.7 (286.9112, 89023.87)(287.911, 12897.32)(288.9088, 38918.4)(289.909, 5602.97)(290.9051, 3824.53)(268.9013, 7752.33)(269.9015, 1231.82) FindByMolecularFeature C7 H Cl N4 O3 S2 16
C7 H13 Cl2 O4 [ C7 H13 Cl2 O4, overall=23.81, db=0.00, mfg=47.61 ] C7 H13 Cl2 O4 - 231.0204 0.96293753 23.81 (230.0141, 6751.17)(290.0329, 13122.31)(276.0153, 7798.18) FindByMolecularFeature C7 H13 Cl2 O4 16
C7 H2 Cl2 N2 S4 [ C7 H2 Cl2 N2 S4, overall=23.79, db=0.00, mfg=47.58 ] C7 H2 Cl2 N2 S4 + 311.8477 0.8899375 23.79 (334.8369, 33463.52)(646.6829, 11000.12)(312.8563, 1762.25) FindByMolecularFeature C7 H2 Cl2 N2 S4 16
C7 S5 [ C7 S5, overall=23.81, db=0.00, mfg=47.62 ] C7 S5 + 243.8608 0.892375 23.81 (266.8496, 54609.01)(510.7089, 13649.57) FindByMolecularFeature C7 S5 16
C8 H Cl N2 O S [ C8 H Cl N2 O S, overall=44.38, db=0.00, mfg=88.75 ] C8 H Cl N2 O S + 207.9496 0.8841875 44.38 (230.9387, 183777.72)(231.9419, 6108.0)(232.9352, 65921.7)(233.9385, 1906.39)(438.8861, 14287.57) FindByMolecularFeature C8 H Cl N2 O S 16
C8 H18 O3 [ C8 H18 O3, overall=43.06, db=0.00, mfg=86.13 ] C8 H18 O3 + 162.1261 6.422687 43.06 (185.1177, 2608.0)(163.1334, 72848.05)(164.1368, 6729.95)(180.1602, 10754.71)(181.1653, 1789.48) FindByMolecularFeature C8 H18 O3 16
C8 H18 O5 +3.6973128 [ C8 H18 O5, overall=48.78, db=0.00, mfg=97.56 ] C8 H18 O5 +3.6973128 + 194.116 3.6973128 48.78 (217.1052, 1635.2)(195.1232, 90337.02)(196.1268, 9828.42)(197.1258, 1565.02)(212.1499, 5794.14)(213.1516, 1594.2)(214.1446, 1417.98) FindByMolecularFeature C8 H18 O5 16
C8 H4 O3 [ C8 H4 O3, overall=43.15, db=0.00, mfg=86.29 ] C8 H4 O3 + 148.0164 9.510187 43.15 (149.0237, 40274.98)(150.027, 3007.26) FindByMolecularFeature C8 H4 O3 16
C8 H4 O3 +11.980438 [ C8 H4 O3, overall=43.19, db=0.00, mfg=86.38 ] C8 H4 O3 +11.980438 + 148.0164 11.980438 43.19 (149.0238, 56882.41)(150.0271, 5048.21) FindByMolecularFeature C8 H4 O3 16
C8 H5 Cl O13 S [ C8 H5 Cl O13 S, overall=44.64, db=0.00, mfg=89.29 ] C8 H5 Cl O13 S - 375.9126 0.8722499 44.64 (374.9054, 67032.72)(375.9088, 4091.14)(376.9028, 21542.09)(377.9079, 1105.83) FindByMolecularFeature C8 H5 Cl O13 S 16
C9 H19 N O [ C9 H19 N O, overall=49.11, db=0.00, mfg=98.23 ] C9 H19 N O + 157.1473 9.029251 49.11 (180.1382, 2296.36)(158.1545, 230383.1)(159.1577, 23494.56)(160.1601, 1977.5) FindByMolecularFeature C9 H19 N O 16
C9 H2 N O4 S2 [ C9 H2 N O4 S2, overall=44.16, db=0.00, mfg=88.32 ] C9 H2 N O4 S2 + 251.9431 0.91587496 44.16 (274.9319, 28443.48)(275.9321, 4397.84)(276.9294, 4012.24)(269.9768, 61805.93)(270.9766, 10219.31)(271.975, 8441.28) FindByMolecularFeature C9 H2 N O4 S2 16
C9 H2 N2 O5 S [ C9 H2 N2 O5 S, overall=40.75, db=0.00, mfg=81.51 ] C9 H2 N2 O5 S - 249.9674 0.871375 40.75 (248.9602, 117331.91)(249.9637, 5647.82)(250.9657, 1976.37) FindByMolecularFeature C9 H2 N2 O5 S 16
Camptothecin +12.603 Camptothecin [ C20 H16 N2 O4, overall=58.80, db=58.80, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ] 3/4/7689 Camptothecin +12.603 + 370.0944 12.603 58.8 C01897 (371.1014, 26543.41)(372.1023, 8932.01)(373.1, 6035.03)(374.1006, 1454.48) FindByMolecularFeature C20 H16 N2 O4 16
Camptothecin +13.1518755 Camptothecin [ C20 H16 N2 O4, overall=59.64, db=59.64, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ] 3/4/7689 Camptothecin +13.1518755 + 370.0944 13.1518755 59.64 C01897 (371.1019, 94532.86)(372.1027, 31043.31)(373.1005, 21508.37)(374.1014, 5456.31)(375.0995, 1232.29) FindByMolecularFeature C20 H16 N2 O4 16
Camptothecin +13.647939 Camptothecin [ C20 H16 N2 O4, overall=58.56, db=58.56, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ] 3/4/7689 Camptothecin +13.647939 + 370.0942 13.647939 58.56 C01897 (371.1013, 21941.55)(372.1019, 7875.08)(373.0999, 4695.41) FindByMolecularFeature C20 H16 N2 O4 16
Carnitine Carnitine [ C7 H16 N O3, overall=96.00, db=96.00, CAS ID=406-76-8, KEGG ID=C00487, METLIN ID=63461 ] 406-76-8 Carnitine + 161.1057 0.99824995 96 C00487 (184.0956, 9919.89)(185.0934, 5384.34)(162.1133, 447534.84)(163.1164, 37395.46)(164.1205, 5039.52) FindByMolecularFeature C7 H16 N O3 16
Cassaidine Cassaidine [ C24 H41 N O4, overall=83.32, db=83.32, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine + 407.3008 13.198313 83.32 C08669 (408.308, 50066.36)(409.3114, 13195.34)(410.3151, 2076.17) FindByMolecularFeature C24 H41 N O4 16
Cassaidine +13.289437 Cassaidine [ C24 H41 N O4, overall=78.41, db=78.41, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine +13.289437 + 407.3006 13.289437 78.41 C08669 (408.3079, 27211.56)(409.3105, 6490.34)(410.3159, 1399.69) FindByMolecularFeature C24 H41 N O4 16
CAY10594 -8.029313 CAY10594 [ C26 H28 N4 O2, overall=95.65, db=95.65, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -8.029313 - 428.2218 8.029313 95.65 (427.2145, 28195.45)(428.2179, 7832.4)(429.2185, 2006.05) FindByMolecularFeature C26 H28 N4 O2 16
CB-13 CB-13 [ C26 H24 O2, overall=74.65, db=74.65, CAS ID=432047-72-8, METLIN ID=64701 ] 432047-72-8 CB-13 + 368.1754 11.013313 74.65 (391.1649, 3681.59)(369.1831, 5931.89)(370.1865, 1596.81)(386.2102, 5705.24)(387.2128, 1543.88) FindByMolecularFeature C26 H24 O2 16
Celiprolol Celiprolol [ C20 H33 N3 O4, overall=61.86, db=61.86, CAS ID=56980-93-9, METLIN ID=1633 ] 56980-93-9 Celiprolol + 401.2259 4.7781878 61.86 (402.2333, 21035.39)(403.2359, 4078.96) FindByMolecularFeature C20 H33 N3 O4 16
CerP(d18:1/20:0) CerP(d18:1/20:0) [ C38 H76 N O6 P, overall=63.91, db=63.91, Lipid ID=LMSP02050005, METLIN ID=41578 ] CerP(d18:1/20:0) + 695.5184 13.472686 63.91 (696.5258, 7952.41)(697.5293, 3711.01)(698.5278, 1375.84) FindByMolecularFeature C38 H76 N O6 P 16 LMSP02050005
Chloroform Chloroform [ C H Cl3, overall=47.53, db=47.53, CAS ID=67-66-3, KEGG ID=C13827, METLIN ID=69721 ] 67-66-3 Chloroform + 117.9146 0.90106237 47.53 C13827 (140.9036, 42312.71)(258.8181, 100269.59) FindByMolecularFeature C H Cl3 16
Chloromebuform Chloromebuform [ C13 H19 Cl N2, overall=38.19, db=38.19, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ] 37407-77-5 Chloromebuform + 238.1215 8.272063 38.19 C19037 (261.1103, 16923.69)(262.1143, 2821.61)(239.1291, 9512.71)(240.1332, 1786.65) FindByMolecularFeature C13 H19 Cl N2 16
Chloromebuform +8.424125 Chloromebuform [ C13 H19 Cl N2, overall=40.51, db=40.51, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ] 37407-77-5 Chloromebuform +8.424125 + 238.1213 8.424125 40.51 C19037 (261.1105, 35857.96)(262.1145, 5390.88)(239.1288, 29542.87)(240.1323, 5658.59)(241.1386, 1250.93) FindByMolecularFeature C13 H19 Cl N2 16
cis-Zeatin +3.676875 cis-Zeatin [ C10 H13 N5 O, overall=98.39, db=98.39, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +3.676875 + 219.1116 3.676875 98.39 C15545 (242.1007, 109610.21)(243.104, 10497.19)(244.1072, 1861.21)(461.2102, 28583.79)(462.2169, 6444.4)(220.1191, 360810.06)(221.1221, 40536.89)(222.1238, 5943.65) FindByMolecularFeature C10 H13 N5 O 16
Clonidine Clonidine [ C9 H9 Cl2 N3, overall=47.33, db=47.33, CAS ID=4205-90-7, KEGG ID=C06920, METLIN ID=1889 ] 4205-90-7 Clonidine - 275.0277 0.9635 47.33 C06920 (274.0153, 10542.0)(334.0398, 2424.01)(335.0368, 1089.24) FindByMolecularFeature C9 H9 Cl2 N3 16
Confertifolin Confertifolin [ C15 H22 O2, overall=85.48, db=85.48, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ] 1811-23-0 Confertifolin + 234.1623 11.461374 85.48 C09376 (235.1695, 13405.9)(236.1725, 2468.07) FindByMolecularFeature C15 H22 O2 16
Cys Lys Gly Cys Lys Gly [ C11 H22 N4 O4 S, overall=68.89, db=68.89, METLIN ID=17489 ] Cys Lys Gly - 352.1407 9.454438 68.89 (351.1334, 5764.62)(352.1369, 1370.55)(353.1322, 2009.85)(354.1387, 249.76) FindByMolecularFeature C11 H22 N4 O4 S 16
D-Aspartic acid D-Aspartic acid [ C4 H7 N O4, overall=86.99, db=86.99, CAS ID=1783-96-6, KEGG ID=C00402, METLIN ID=63097 ] 1783-96-6 D-Aspartic acid + 133.0373 0.9181875 86.99 C00402 (116.034, 2344.98)(156.0271, 23176.55)(157.0304, 1798.85)(134.0446, 40371.36)(135.0477, 2426.87) FindByMolecularFeature C4 H7 N O4 16
Deoxymiroestrol Deoxymiroestrol [ C20 H22 O5, overall=82.23, db=82.23, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol + 342.1473 11.497439 82.23 C18164 (365.1356, 10839.35)(366.14, 2582.11)(343.1543, 4842.66)(344.1584, 1341.95)(360.1835, 1806.67) FindByMolecularFeature C20 H22 O5 16
Deoxymiroestrol +11.666751 Deoxymiroestrol [ C20 H22 O5, overall=97.52, db=97.52, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol +11.666751 + 342.1469 11.666751 97.52 C18164 (365.136, 36923.59)(366.1391, 9340.34)(367.1435, 1575.14)(343.154, 23934.31)(344.1576, 5247.67)(360.1809, 12820.44)(361.1839, 3010.6) FindByMolecularFeature C20 H22 O5 16
Deoxymiroestrol +11.729811 Deoxymiroestrol [ C20 H22 O5, overall=86.62, db=86.62, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol +11.729811 + 342.1472 11.729811 86.62 C18164 (365.1363, 26675.65)(366.1397, 8495.95)(367.1413, 1366.0)(343.1543, 22471.7)(344.1578, 5543.15)(360.1807, 12362.71)(361.1841, 3300.15) FindByMolecularFeature C20 H22 O5 16
desmethylnortriptyline glucuronide desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.23, db=77.23, CAS ID=, METLIN ID=1613 ] desmethylnortriptyline glucuronide - 425.1832 11.429438 77.23 (424.176, 6230.87)(425.1795, 1937.48)(426.1761, 811.59) FindByMolecularFeature C24 H27 N O6 16
Desomorphine Desomorphine [ C17 H21 N O2, overall=45.60, db=45.60, CAS ID=427-00-9, METLIN ID=85025 ] 427-00-9 Desomorphine + 288.1875 11.410439 45.6 (289.1943, 12122.47)(290.1983, 2936.86)(291.194, 2022.15) FindByMolecularFeature C17 H21 N O2 16
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) [ C47 H80 O5, overall=91.91, db=91.91, METLIN ID=59243, HMP ID=HMDB07782 ] DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) - 724.6017 13.720687 91.91 (723.5952, 211407.81)(724.5978, 92874.5)(725.6007, 24077.15)(726.6025, 4541.68)(727.6072, 617.33) FindByMolecularFeature C47 H80 O5 16 HMDB07782
Di(2-ethylhexyl) adipate Di(2-ethylhexyl) adipate [ C22 H42 O4, overall=99.26, db=99.26, CAS ID=103-23-1, KEGG ID=C14240, METLIN ID=69902 ] 103-23-1 Di(2-ethylhexyl) adipate + 370.3081 14.083813 99.26 C14240 (393.2977, 48754.92)(394.3012, 12340.89)(395.3036, 2447.38)(371.3157, 37087.73)(372.3199, 9932.24)(373.3123, 1654.77)(388.3421, 7179.0)(389.3437, 2152.41) FindByMolecularFeature C22 H42 O4 16
Dicyclohexyl phthalate Dicyclohexyl phthalate [ C20 H26 O4, overall=80.10, db=80.10, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ] 84-61-7 Dicyclohexyl phthalate + 330.1838 12.701562 80.1 C14529 (353.1732, 15699.6)(354.1764, 3951.66)(331.191, 9856.76)(332.1937, 2380.79)(333.201, 1673.31) FindByMolecularFeature C20 H26 O4 16
Didesmethylloperamide Didesmethylloperamide [ C27 H29 Cl N2 O2, overall=51.30, db=51.30, CAS ID=37743-39-8, METLIN ID=1018 ] 37743-39-8 Didesmethylloperamide + 448.1946 7.83775 51.3 (471.1852, 4484.53)(466.2275, 4648.09)(467.2283, 1362.27) FindByMolecularFeature C27 H29 Cl N2 O2 16
Dihydrogedunin Dihydrogedunin [ C28 H36 O7, overall=61.56, db=61.56, CAS ID=, METLIN ID=43658 ] Dihydrogedunin + 501.2727 10.13525 61.56 (502.2799, 14392.68)(503.2814, 6173.14)(504.2929, 4202.38) FindByMolecularFeature C28 H36 O7 16
Dihydrolipoamide Dihydrolipoamide [ C8 H17 N O S2, overall=98.09, db=98.09, CAS ID=3884-47-7, KEGG ID=C00579, METLIN ID=5920, HMP ID=HMDB00985 ] 3884-47-7 Dihydrolipoamide - 253.0803 7.1535 98.09 C00579 (252.0728, 35605.2)(253.0758, 3811.19)(254.0699, 3360.23)(255.0742, 291.89) FindByMolecularFeature C8 H17 N O S2 16 HMDB00985
Dihydrolysergic acid amide Dihydrolysergic acid amide [ C16 H19 N3 O, overall=58.87, db=58.87, CAS ID=2410-19-7, METLIN ID=2260 ] 2410-19-7 Dihydrolysergic acid amide - 329.1748 8.741187 58.87 (328.1677, 28804.26)(329.171, 6083.99)(330.165, 9389.62)(331.1676, 1424.3) FindByMolecularFeature C16 H19 N3 O 16
Diisobutyl phthalate Diisobutyl phthalate [ C16 H22 O4, overall=96.33, db=96.33, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate + 278.1524 11.93925 96.33 C15205 (301.1415, 55545.74)(302.1444, 11209.55)(303.1489, 1724.54)(579.2916, 3257.39)(279.16, 93223.56)(280.1632, 15739.54)(281.169, 1359.54) FindByMolecularFeature C16 H22 O4 16
Diisobutyl phthalate +11.980688 Diisobutyl phthalate [ C16 H22 O4, overall=97.48, db=97.48, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate +11.980688 + 278.1525 11.980688 97.48 C15205 (301.1414, 87898.7)(302.1449, 16341.4)(303.1487, 2489.45)(579.2914, 4941.6)(279.1598, 98699.98)(280.1629, 17529.43)(281.1687, 2464.6) FindByMolecularFeature C16 H22 O4 16
Diisopropyl phosphate Diisopropyl phosphate [ C6 H15 O4 P, overall=95.33, db=95.33, KEGG ID=C03113, METLIN ID=65908 ] Diisopropyl phosphate + 182.0715 6.7384996 95.33 C03113 (183.0789, 56210.02)(184.0826, 4515.77)(185.0824, 1301.92) FindByMolecularFeature C6 H15 O4 P 16
DMPO +4.48575 DMPO [ C6 H11 N O, overall=87.29, db=87.29, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO +4.48575 + 113.0841 4.48575 87.29 (136.0749, 1309.2)(114.0914, 110820.9)(115.0945, 9284.7) FindByMolecularFeature C6 H11 N O 16
dodecanamide dodecanamide [ C12 H25 N O, overall=84.85, db=84.85, Lipid ID=LMFA08010001, METLIN ID=75449 ] dodecanamide + 199.1943 11.208813 84.85 (200.2016, 15169.83)(201.2043, 2190.93) FindByMolecularFeature C12 H25 N O 16 LMFA08010001
Doisynoestrol -10.012501 Doisynoestrol [ C19 H22 O3, overall=67.82, db=67.82, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -10.012501 - 298.1598 10.012501 67.82 C15453 (297.1526, 13244.01)(298.1555, 2544.05)(299.1487, 951.33) FindByMolecularFeature C19 H22 O3 16
D-threo-3-Methylmalate D-threo-3-Methylmalate [ C5 H8 O5, overall=56.74, db=56.74, CAS ID=, KEGG ID=C06031, METLIN ID=63281 ] D-threo-3-Methylmalate + 148.0379 12.602876 56.74 C06031 (149.0451, 10996.74)(297.0832, 23663.16)(298.084, 6969.56)(299.0812, 3800.97) FindByMolecularFeature C5 H8 O5 16
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=77.78, db=77.78, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate + 414.2044 9.501375 77.78 C15440 (437.1934, 6688.35)(438.1963, 2061.01)(415.2108, 5964.15)(416.2144, 1854.19) FindByMolecularFeature C24 H30 O6 16
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.001 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=73.29, db=73.29, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.001 + 414.2042 10.001 73.29 C15440 (437.193, 9587.64)(438.1975, 3198.66)(415.2115, 8443.39)(416.2157, 2842.83) FindByMolecularFeature C24 H30 O6 16
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.134688 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=99.16, db=99.16, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.134688 + 414.2048 10.134688 99.16 C15440 (437.1941, 246521.89)(438.1971, 66099.02)(439.2002, 11070.21)(851.3983, 11264.7)(852.4017, 6409.23)(853.4084, 1837.25)(415.212, 840366.9)(416.2155, 226572.88)(417.2179, 40191.23)(418.2205, 5320.03)(432.2384, 993086.06)(433.2421, 280011.84)(434.2442, 48010.89)(435.2465, 6453.02)(846.4423, 10870.31)(847.4458, 5908.9)(848.4481, 1965.24) FindByMolecularFeature C24 H30 O6 16
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.285313 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=99.56, db=99.56, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.285313 + 414.2043 10.285313 99.56 C15440 (437.1934, 23424.52)(438.1965, 7319.98)(415.2116, 36358.33)(416.2152, 9692.22)(417.218, 2008.91)(432.2402, 3095.64) FindByMolecularFeature C24 H30 O6 16
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.499437 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=95.53, db=95.53, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.499437 + 414.2041 10.499437 95.53 C15440 (437.1937, 17117.55)(438.1958, 4274.55)(415.2116, 34667.95)(416.2147, 10858.53)(417.2197, 1895.07) FindByMolecularFeature C24 H30 O6 16
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.558749 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=99.71, db=99.71, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.558749 + 414.2042 10.558749 99.71 C15440 (437.1933, 52576.45)(438.1968, 14166.13)(439.199, 2639.8)(415.2112, 35362.39)(416.215, 9661.27)(417.2189, 2278.18)(432.2381, 18036.01)(433.2411, 5501.78) FindByMolecularFeature C24 H30 O6 16
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +9.711437 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=81.37, db=81.37, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +9.711437 + 414.2046 9.711437 81.37 C15440 (437.1944, 5767.2)(438.196, 1854.23)(415.2119, 19051.59)(416.2158, 5007.8)(432.2404, 7173.81)(433.2444, 2509.57) FindByMolecularFeature C24 H30 O6 16
Gemfibrozil, metabolite II -11.626187 Gemfibrozil, metabolite II [ C15 H22 O3, overall=83.57, db=83.57, CAS ID=, METLIN ID=3025 ] Gemfibrozil, metabolite II -11.626187 - 250.1561 11.626187 83.57 (249.1489, 13261.79)(250.1531, 2386.41) FindByMolecularFeature C15 H22 O3 16
Glutinosone Glutinosone [ C14 H20 O2, overall=75.16, db=75.16, CAS ID=55051-94-0, KEGG ID=C09673, METLIN ID=67877 ] 55051-94-0 Glutinosone + 220.1471 11.3015 75.16 C09673 (243.1367, 3070.99)(221.1542, 13490.16)(222.1574, 3044.69)(238.1811, 6250.03)(239.1735, 1147.46) FindByMolecularFeature C14 H20 O2 16
Heptyl p-hydroxybenzoate Heptyl p-hydroxybenzoate [ C14 H20 O3, overall=45.94, db=45.94, CAS ID=1085-12-7, KEGG ID=C14718, METLIN ID=70285 ] 1085-12-7 Heptyl p-hydroxybenzoate + 236.1417 9.263064 45.94 C14718 (237.148, 5602.29)(238.1523, 2150.89)(239.1558, 3862.9)(254.1757, 5873.23) FindByMolecularFeature C14 H20 O3 16
Hymenoflorin Hymenoflorin [ C15 H20 O5, overall=96.20, db=96.20, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ] 51292-63-8 Hymenoflorin + 280.1319 10.134939 96.2 C09480 (281.1392, 40106.8)(282.1425, 6398.56)(283.1468, 1370.79) FindByMolecularFeature C15 H20 O5 16
Ile Cys Pro Ile Cys Pro [ C14 H25 N3 O4 S, overall=87.75, db=87.75, METLIN ID=17246 ] Ile Cys Pro + 331.1552 8.760751 87.75 (332.1623, 17713.7)(333.1655, 3280.82)(334.1641, 1798.04) FindByMolecularFeature C14 H25 N3 O4 S 16
Ilexolide A Ilexolide A [ C35 H54 O7, overall=56.70, db=56.70, CAS ID=85344-31-6, KEGG ID=C08957, METLIN ID=67303 ] 85344-31-6 Ilexolide A + 608.373 11.610375 56.7 C08957 (609.3797, 8707.98)(610.3835, 2954.95) FindByMolecularFeature C35 H54 O7 16
Indinavir Indinavir [ C36 H47 N5 O4, overall=63.65, db=63.65, CAS ID=150378-17-9, KEGG ID=C07051, METLIN ID=816 ] 150378-17-9 Indinavir + 630.3863 11.592437 63.65 C07051 (631.3948, 5877.5)(632.3965, 2525.38) FindByMolecularFeature C36 H47 N5 O4 16
Isosakuranetin 5-O-glucoside Isosakuranetin 5-O-glucoside [ C22 H24 O10, overall=81.15, db=81.15, Lipid ID=LMPK12140334, METLIN ID=52818 ] Isosakuranetin 5-O-glucoside - 448.1398 8.475124 81.15 (447.1326, 20737.42)(448.136, 4442.0)(449.1399, 959.88) FindByMolecularFeature C22 H24 O10 16 LMPK12140334
Istamycin AO Istamycin AO [ C13 H27 N3 O7, overall=77.00, db=77.00, KEGG ID=C17982, METLIN ID=71978 ] Istamycin AO + 337.1871 5.633312 77 C17982 (338.1943, 11390.0)(339.192, 1967.34)(355.221, 299953.38)(356.2236, 30157.8)(357.2241, 2116.16)(692.4068, 28181.76)(693.4098, 9991.47)(694.4112, 3021.58) FindByMolecularFeature C13 H27 N3 O7 16
I-Urobilin +6.974125 I-Urobilin [ C33 H42 N4 O6, overall=70.66, db=70.66, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +6.974125 + 590.3106 6.974125 70.66 C05794 (613.2998, 26428.54)(614.3024, 10050.99)(1203.6079, 15599.29)(1204.6123, 11704.04)(1205.6227, 19019.54)(591.319, 617356.3)(592.3221, 248482.75) FindByMolecularFeature C33 H42 N4 O6 16 HMDB04160
Kuwanol D Kuwanol D [ C25 H28 O5, overall=84.79, db=84.79, Lipid ID=LMPK12120120, METLIN ID=51924 ] Kuwanol D - 408.1932 11.427374 84.79 (407.1863, 10618.95)(408.1898, 2611.4)(409.1874, 1010.74) FindByMolecularFeature C25 H28 O5 16 LMPK12120120
Kuwanol D -11.650625 Kuwanol D [ C25 H28 O5, overall=81.13, db=81.13, Lipid ID=LMPK12120120, METLIN ID=51924 ] Kuwanol D -11.650625 - 408.1938 11.650625 81.13 (407.1866, 5897.01)(408.1906, 1429.42) FindByMolecularFeature C25 H28 O5 16 LMPK12120120
Lacidipine Lacidipine [ C26 H33 N O6, overall=99.16, db=99.16, CAS ID=103890-78-4, METLIN ID=915 ] 103890-78-4 Lacidipine + 472.2575 10.134625 99.16 (473.2651, 172790.75)(474.2683, 52253.65)(475.2706, 10237.54) FindByMolecularFeature C26 H33 N O6 16
lambda Isostearic acid lambda Isostearic acid [ C18 H36 O2, overall=97.71, db=97.71, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ] 31478-84-9 lambda Isostearic acid - 284.2709 14.089187 97.71 (283.2637, 49918.72)(284.2667, 10550.71)(285.2697, 1645.01)(329.2668, 1337.9) FindByMolecularFeature C18 H36 O2 16 LMFA01020093
Lauryl hydrogen sulfate Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=98.35, db=98.35, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate - 266.1547 9.904689 98.35 C11166 (265.1474, 102735.7)(266.1506, 14838.59)(267.1465, 4916.61)(268.1495, 693.54) FindByMolecularFeature C12 H26 O4 S 16 HMDB05004
Leu Thr Thr -9.453813 Leu Thr Thr [ C14 H27 N3 O6, overall=68.58, db=68.58, METLIN ID=20061 ] Leu Thr Thr -9.453813 - 379.1949 9.453813 68.58 (378.1881, 5603.47)(379.1938, 1202.56)(380.1938, 1072.35) FindByMolecularFeature C14 H27 N3 O6 16
L-Homotyrosine -10.097188 L-Homotyrosine [ C10 H13 N O3, overall=99.87, db=99.87, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine -10.097188 - 195.0895 10.097188 99.87 C18622 (194.0824, 143371.39)(195.0855, 16473.92)(196.0878, 2141.94) FindByMolecularFeature C10 H13 N O3 16
Lisuride Lisuride [ C20 H26 N4 O, overall=81.31, db=81.31, CAS ID=18016-80-3, METLIN ID=1010 ] 18016-80-3 Lisuride - 338.2117 11.659626 81.31 (337.2044, 7559.72)(338.2061, 1601.69) FindByMolecularFeature C20 H26 N4 O 16
Losartan Losartan [ C22 H23 Cl N6 O, overall=95.34, db=95.34, CAS ID=114798-26-4, KEGG ID=C07072, METLIN ID=1031 ] 114798-26-4 Losartan - 422.1607 10.015688 95.34 C07072 (421.1538, 7949.01)(422.1574, 1796.41)(423.1514, 2660.09)(424.155, 572.21) FindByMolecularFeature C22 H23 Cl N6 O 16
Lys Lys Lys Lys Lys Lys [ C18 H38 N6 O4, overall=82.14, db=82.14, METLIN ID=18451 ] Lys Lys Lys + 402.2977 13.011562 82.14 (425.2875, 30325.02)(426.2904, 7726.77)(427.2946, 2019.66)(403.3061, 4146.96)(420.3319, 76600.96)(421.3347, 19249.01)(422.338, 4191.47) FindByMolecularFeature C18 H38 N6 O4 16
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid [ C19 H20 O4, overall=98.42, db=98.42, KEGG ID=C14935, METLIN ID=70437 ] m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid + 312.1367 11.820063 98.42 C14935 (335.1259, 114473.13)(336.1293, 23808.42)(337.1315, 3834.31)(647.259, 4864.17)(648.2635, 2290.61)(313.1441, 157019.08)(314.1472, 33216.48)(315.1512, 4443.72) FindByMolecularFeature C19 H20 O4 16
Malyngamide H +14.048874 Malyngamide H [ C26 H41 N O4, overall=99.14, db=99.14, METLIN ID=65446 ] Malyngamide H +14.048874 + 448.3304 14.048874 99.14 (449.3376, 80215.44)(450.3414, 23993.17)(451.3443, 4476.93) FindByMolecularFeature C26 H41 N O4 16
Meradimate Meradimate [ C17 H25 N O2, overall=96.76, db=96.76, CAS ID=, METLIN ID=43246 ] Meradimate + 275.1896 8.760625 96.76 (276.1968, 328048.94)(277.1997, 62098.56)(278.2025, 7509.31)(279.1937, 872.0) FindByMolecularFeature C17 H25 N O2 16
Metalaxyl-M Metalaxyl-M [ C15 H21 N O4, overall=80.20, db=80.20, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ] 70630-17-0 Metalaxyl-M - 339.1672 7.1396875 80.2 C18626 (338.1597, 18130.22)(339.1634, 3507.42) FindByMolecularFeature C15 H21 N O4 16
Methacholine Methacholine [ C8 H18 N O2, overall=85.63, db=85.63, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ] 62-51-1 Methacholine + 159.1265 1.3749374 85.63 C07471 (182.1157, 1290.86)(160.1338, 1915847.2)(161.1372, 179905.73)(319.2596, 10885.75) FindByMolecularFeature C8 H18 N O2 16
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=98.95, db=98.95, Lipid ID=LMFA01050151, METLIN ID=74529 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate + 310.1786 9.681313 98.95 (333.1676, 91730.41)(334.1709, 18026.37)(335.1753, 3127.93)(643.3456, 2863.06)(311.186, 91549.47)(312.1892, 18155.52)(313.193, 3473.91) FindByMolecularFeature C17 H26 O5 16 LMFA01050151
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -10.576062 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=66.43, db=66.43, METLIN ID=35518 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -10.576062 - 310.1806 10.576062 66.43 (309.1733, 39674.15)(310.177, 6490.45) FindByMolecularFeature C17 H26 O5 16
MG(0:0/18:0/0:0) MG(0:0/18:0/0:0) [ C21 H42 O4, overall=97.67, db=97.67, METLIN ID=62319, HMP ID=HMDB11535 ] MG(0:0/18:0/0:0) + 358.3083 13.606376 97.67 (341.3059, 6086.08)(342.3067, 1560.77)(381.2975, 32824.18)(382.3006, 6989.44)(383.3067, 1451.39)(739.6062, 6666.43)(740.6086, 3175.31)(359.3157, 21527.56)(360.3187, 5741.4) FindByMolecularFeature C21 H42 O4 16 HMDB11535
MG(0:0/18:0/0:0) +13.7345 MG(0:0/18:0/0:0) [ C21 H42 O4, overall=99.93, db=99.93, METLIN ID=62319, HMP ID=HMDB11535 ] MG(0:0/18:0/0:0) +13.7345 + 358.3091 13.7345 99.93 (341.3049, 58433.06)(342.3081, 13664.12)(343.3102, 2345.09)(381.2976, 745378.1)(382.301, 171533.28)(383.3034, 26598.5)(384.307, 3868.58)(739.6051, 104505.84)(740.6084, 49562.04)(359.3161, 324044.16)(360.3189, 76238.59)(361.3218, 11107.9)(362.3239, 949.81)(376.3424, 281267.8)(377.3452, 64737.39)(378.348, 9947.07)(379.349, 929.33) FindByMolecularFeature C21 H42 O4 16 HMDB11535
MG(16:0/0:0/0:0)[rac] MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=99.53, db=99.53, Lipid ID=LMGL01010001, METLIN ID=75555 ] MG(16:0/0:0/0:0)[rac] + 330.277 13.122063 99.53 (313.2737, 17264.56)(314.2751, 4903.27)(315.2693, 1441.55)(353.2662, 99010.0)(354.2695, 21940.24)(355.2724, 3790.4)(683.5431, 13137.93)(684.5465, 5376.08)(331.2843, 80825.11)(332.2873, 19157.98)(333.2903, 3604.39)(348.3113, 47449.14)(349.3143, 10951.01)(350.3166, 2499.83) FindByMolecularFeature C19 H38 O4 16 LMGL01010001
MG(18:1(9Z)/0:0/0:0) MG(18:1(9Z)/0:0/0:0) [ C21 H40 O4, overall=83.03, db=83.03, METLIN ID=62349, HMP ID=HMDB11567 ] MG(18:1(9Z)/0:0/0:0) + 373.319 11.336 83.03 (374.3265, 15634.3)(375.3296, 3998.5) FindByMolecularFeature C21 H40 O4 16 HMDB11567
MG(20:1(11Z)/0:0/0:0) MG(20:1(11Z)/0:0/0:0) [ C23 H44 O4, overall=99.58, db=99.58, METLIN ID=62355, HMP ID=HMDB11573 ] MG(20:1(11Z)/0:0/0:0) + 401.3505 12.213124 99.58 (402.3579, 34317.79)(403.3611, 8957.06)(404.3651, 1659.1) FindByMolecularFeature C23 H44 O4 16 HMDB11573
MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd [ C27 H40 O3, overall=70.35, db=70.35, Lipid ID=LMST03020105, METLIN ID=42045 ] MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd - 458.3044 13.721686 70.35 (457.2972, 7887.95)(458.2996, 1728.23) FindByMolecularFeature C27 H40 O3 16 LMST03020105
Montanin Montanin [ C32 H48 O8, overall=70.76, db=70.76, CAS ID=66583-55-9, KEGG ID=C09135, METLIN ID=67457 ] 66583-55-9 Montanin + 560.3303 11.010813 70.76 C09135 (583.3193, 12476.91)(584.324, 3457.29)(585.3255, 1494.21)(561.3375, 64388.93)(562.3414, 19651.86)(563.3445, 3820.76) FindByMolecularFeature C32 H48 O8 16
Multifidol Multifidol [ C11 H14 O4, overall=84.85, db=84.85, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ] 125074-06-8 Multifidol + 210.0899 6.8403745 84.85 C10709 (233.0791, 32991.61)(234.0825, 4288.2)(211.0971, 29785.94)(212.1006, 3812.76)(228.1251, 2877.22) FindByMolecularFeature C11 H14 O4 16
N1,N4-Diacetylsulfanilamide N1,N4-Diacetylsulfanilamide [ C10 H12 N2 O4 S, overall=66.07, db=66.07, CAS ID=5626-90-4, METLIN ID=2528 ] 5626-90-4 N1,N4-Diacetylsulfanilamide + 256.0508 7.845313 66.07 (279.0392, 1655.8)(257.0582, 5139.97)(274.0846, 7374.21)(275.0882, 1433.45) FindByMolecularFeature C10 H12 N2 O4 S 16
Nabam Nabam [ C4 H8 N2 S4, overall=73.20, db=73.20, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam - 211.9567 0.81737506 73.2 C18748 (210.9497, 24546.41)(211.9504, 1967.46)(212.9506, 1181.29)(270.9692, 2018.74)(271.9709, 896.09)(256.955, 102701.92)(257.9561, 8766.51)(258.9556, 5543.23)(259.9579, 194.56) FindByMolecularFeature C4 H8 N2 S4 16
Nandrolone phenpropionate +14.048813 Nandrolone phenpropionate [ C27 H34 O3, overall=83.68, db=83.68, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ] 62-90-8 Nandrolone phenpropionate +14.048813 + 428.2333 14.048813 83.68 C08155 (429.2402, 29442.73)(430.2443, 7961.39)(431.2422, 3212.96) FindByMolecularFeature C27 H34 O3 16
N-Carboxyethyl-?-aminobutyric acid N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=94.45, db=94.45, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ] 3/2/4386 N-Carboxyethyl-?-aminobutyric acid + 175.0852 1.1261877 94.45 (176.0924, 147585.25)(177.0958, 13212.3)(178.104, 2935.85) FindByMolecularFeature C7 H13 N O4 16 HMDB02201
N-methylundec-10-enamide N-methylundec-10-enamide [ C12 H23 N O, overall=94.99, db=94.99, METLIN ID=65467 ] N-methylundec-10-enamide + 197.1786 10.444187 94.99 (220.1683, 6014.17)(221.1631, 1868.4)(198.1861, 139710.39)(199.1889, 17450.79)(200.1962, 2356.55) FindByMolecularFeature C12 H23 N O 16
N'-Nitrosoanabasine N'-Nitrosoanabasine [ C10 H13 N3 O, overall=89.28, db=89.28, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine - 237.1124 9.453625 89.28 C19477 (236.1052, 78119.67)(237.109, 12279.41)(238.1116, 1478.54) FindByMolecularFeature C10 H13 N3 O 16
Nonate Nonate [ C9 H16 O4, overall=82.88, db=82.88, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate + 188.1056 6.2082505 82.88 (171.1021, 8961.79)(211.0949, 53936.16)(212.0981, 6458.76)(189.1129, 16567.39)(190.1167, 1566.1)(206.1395, 23900.64)(207.1487, 3752.3) FindByMolecularFeature C9 H16 O4 16 HMDB11717
Nonate -6.1909385 Nonate [ C9 H16 O4, overall=99.78, db=99.78, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate -6.1909385 - 188.1047 6.1909385 99.78 (187.0974, 149797.22)(188.1007, 15044.0)(189.1035, 1829.61) FindByMolecularFeature C9 H16 O4 16 HMDB11717
Octhilinone Octhilinone [ C11 H19 N O S, overall=96.17, db=96.17, CAS ID=26530-20-1, KEGG ID=C18752, METLIN ID=72525 ] 26530-20-1 Octhilinone + 213.1194 9.988062 96.17 C18752 (214.1269, 22043.23)(215.1299, 2954.36)(216.1234, 1367.16) FindByMolecularFeature C11 H19 N O S 16
Oleamide Oleamide [ C18 H35 N O, overall=70.45, db=70.45, Lipid ID=LMFA08010004, METLIN ID=75450 ] Oleamide + 281.2725 13.051688 70.45 (304.2605, 5563.0)(282.2797, 24723.77)(283.2708, 4249.45)(284.2671, 709.73) FindByMolecularFeature C18 H35 N O 16 LMFA08010004
Onchidal Onchidal [ C17 H24 O3, overall=57.67, db=57.67, CAS ID=67656-42-2, KEGG ID=C20000, METLIN ID=73485 ] 67656-42-2 Onchidal + 276.1732 11.709251 57.67 C20000 (299.1618, 3532.23)(277.182, 11838.58)(278.1851, 2182.3)(279.1909, 1583.64)(294.2101, 2722.05) FindByMolecularFeature C17 H24 O3 16
Orthothymotinic Acid -8.804187 Orthothymotinic Acid [ C11 H14 O3, overall=86.58, db=86.58, CAS ID=548-51-6, METLIN ID=43837 ] 548-51-6 Orthothymotinic Acid -8.804187 - 194.094 8.804187 86.58 (193.0867, 27063.89)(194.0898, 3378.33) FindByMolecularFeature C11 H14 O3 16
PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H79 O7 P, overall=82.81, db=82.81, Lipid ID=LMGP10020070, METLIN ID=82216 ] PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 762.5604 13.734438 82.81 (785.5478, 6132.29)(786.551, 3542.45)(787.5557, 1439.46)(763.5654, 15762.43)(764.5684, 8093.94)(765.5766, 3274.84) FindByMolecularFeature C45 H79 O7 P 16 LMGP10020070
Parishin C Parishin C [ C32 H40 O19, overall=62.02, db=62.02, KEGG ID=C17466, METLIN ID=71711 ] Parishin C + 728.2165 14.25175 62.02 C17466 (729.2242, 15965.18)(730.2258, 10394.21)(731.2243, 8961.36) FindByMolecularFeature C32 H40 O19 16
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=42.50, db=42.50, Lipid ID=LMGP02010967, METLIN ID=77202 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) + 743.4453 10.296187 42.5 (744.4526, 4653.04)(745.4548, 2160.91) FindByMolecularFeature C40 H68 N O8 P 16 LMGP02010967
Pederin Pederin [ C25 H45 N O9, overall=68.81, db=68.81, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ] 27973-72-4 Pederin + 503.3123 6.9224367 68.81 C15760 (504.3141, 8069.19)(505.3187, 2221.7) FindByMolecularFeature C25 H45 N O9 16
Penicillin X Penicillin X [ C16 H18 N2 O5 S, overall=90.72, db=90.72, CAS ID=525-91-7, KEGG ID=C17404, METLIN ID=71668 ] 525-91-7 Penicillin X + 350.0923 11.820375 90.72 C17404 (351.0996, 31391.25)(352.1033, 6567.27)(353.1011, 3333.09) FindByMolecularFeature C16 H18 N2 O5 S 16
Pentachloroethane Pentachloroethane [ C2 H Cl5, overall=46.70, db=46.70, CAS ID=76-01-7, KEGG ID=C19496, METLIN ID=73188 ] 76-01-7 Pentachloroethane + 177.8706 0.90099996 46.7 C19496 (200.8598, 37435.88)(378.7288, 8199.9) FindByMolecularFeature C2 H Cl5 16
Pentachlorophenol Pentachlorophenol [ C6 H Cl5 O, overall=42.44, db=42.44, CAS ID=87-86-5, KEGG ID=C02575, METLIN ID=44572 ] 87-86-5 Pentachlorophenol + 241.8637 0.89225 42.44 C02575 (264.8531, 53775.77)(506.7156, 8218.63) FindByMolecularFeature C6 H Cl5 O 16
Perindopril Perindopril [ C19 H32 N2 O5, overall=76.45, db=76.45, CAS ID=82834-16-0, KEGG ID=C07706, METLIN ID=1795 ] 82834-16-0 Perindopril + 368.2313 13.121938 76.45 C07706 (369.2389, 14912.41)(370.2434, 3751.11)(371.2405, 1900.09) FindByMolecularFeature C19 H32 N2 O5 16
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=71.90, db=71.90, Lipid ID=LMGP04050030, METLIN ID=80018 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) + 530.2663 12.846374 71.9 (531.2741, 21816.2)(532.2786, 8782.81)(533.2824, 1749.31)(548.3016, 18522.56)(549.3043, 7593.26) FindByMolecularFeature C26 H43 O9 P 16 LMGP04050030
PG(22:2(13Z,16Z)/0:0) -9.453875 PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=86.11, db=86.11, Lipid ID=LMGP04050027, METLIN ID=80015 ] PG(22:2(13Z,16Z)/0:0) -9.453875 - 610.3465 9.453875 86.11 (609.3392, 16634.63)(610.3421, 6732.57)(611.346, 1489.65) FindByMolecularFeature C28 H53 O9 P 16 LMGP04050027
Phytuberin Phytuberin [ C17 H26 O4, overall=85.87, db=85.87, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin + 294.1833 10.0981865 85.87 C09709 (317.1747, 3324.15)(295.1903, 17735.59)(296.1945, 3386.82)(297.2001, 1452.33)(312.2199, 2000.01) FindByMolecularFeature C17 H26 O4 16
Phytuberin -10.07875 Phytuberin [ C17 H26 O4, overall=98.36, db=98.36, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -10.07875 - 294.1826 10.07875 98.36 C09709 (293.1753, 37584.83)(294.1785, 6899.58)(295.1802, 1201.06) FindByMolecularFeature C17 H26 O4 16
Phytuberin -13.4278755 Phytuberin [ C17 H26 O4, overall=81.30, db=81.30, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -13.4278755 - 294.1825 13.4278755 81.3 C09709 (293.1753, 13138.56)(294.1783, 2916.12) FindByMolecularFeature C17 H26 O4 16
Phytuberin -13.720374 Phytuberin [ C17 H26 O4, overall=96.93, db=96.93, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -13.720374 - 294.1824 13.720374 96.93 C09709 (293.1751, 22487.54)(294.1783, 3942.7)(295.1823, 830.0) FindByMolecularFeature C17 H26 O4 16
Phytuberin -9.453625 Phytuberin [ C17 H26 O4, overall=98.21, db=98.21, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -9.453625 - 294.1827 9.453625 98.21 C09709 (587.3568, 17352.7)(588.3606, 6321.75)(589.3635, 1703.97)(293.1752, 226518.4)(294.1783, 42538.96)(295.181, 5406.24)(296.1837, 573.09) FindByMolecularFeature C17 H26 O4 16
PI(12:0/12:0) +11.812812 PI(12:0/12:0) [ C33 H63 O13 P, overall=75.59, db=75.59, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +11.812812 + 715.4295 11.812812 75.59 (716.4368, 12893.1)(717.4411, 6562.92)(718.444, 1707.87) FindByMolecularFeature C33 H63 O13 P 16 LMGP06010962
PI(22:1(11Z)/0:0) +11.831626 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=81.25, db=81.25, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +11.831626 + 671.4031 11.831626 81.25 (672.4096, 9330.5)(673.4129, 4436.99)(674.4114, 1240.79) FindByMolecularFeature C31 H59 O12 P 16 LMGP06050022
Picolinic acid +1.5793749 Picolinic acid [ C6 H5 N O2, overall=87.74, db=87.74, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ] 98-98-6 Picolinic acid +1.5793749 + 123.032 1.5793749 87.74 C10164 (124.0393, 79156.85)(125.0425, 6014.36)(141.0648, 1399.73) FindByMolecularFeature C6 H5 N O2 16
Pirimicarb Pirimicarb [ C11 H18 N4 O2, overall=95.49, db=95.49, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ] 23103-98-2 Pirimicarb + 238.1421 4.0516872 95.49 C11079 (261.1339, 1367.85)(239.1495, 61281.94)(240.1526, 7310.76)(241.1545, 1814.14)(256.1758, 39162.15)(257.1792, 5223.46) FindByMolecularFeature C11 H18 N4 O2 16
Pregna-4,16-diene-3,11,20-trione -10.914187 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=74.90, db=74.90, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -10.914187 - 326.1907 10.914187 74.9 C15146 (325.1834, 65339.75)(326.1869, 12581.47)(327.183, 3978.77)(328.1802, 395.97) FindByMolecularFeature C21 H26 O3 16
Pregna-4,16-diene-3,11,20-trione -11.025813 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=80.28, db=80.28, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -11.025813 - 326.1905 11.025813 80.28 C15146 (325.1834, 30212.69)(326.1866, 6352.39)(327.1836, 1470.45) FindByMolecularFeature C21 H26 O3 16
Pregna-4,16-diene-3,11,20-trione -11.168564 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=70.75, db=70.75, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -11.168564 - 326.1907 11.168564 70.75 C15146 (325.1833, 35809.15)(326.1867, 6678.3)(327.1827, 2766.45) FindByMolecularFeature C21 H26 O3 16
Propiomazine Propiomazine [ C20 H24 N2 O S, overall=91.13, db=91.13, CAS ID=1240-15-9, KEGG ID=C07405, METLIN ID=44141 ] 1240-15-9 Propiomazine + 362.1439 7.231938 91.13 C07405 (363.1507, 30799.57)(364.1545, 7416.11)(365.1562, 1642.92) FindByMolecularFeature C20 H24 N2 O S 16
PS(P-16:0/0:0) +11.699564 PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=81.17, db=81.17, Lipid ID=LMGP03070003, METLIN ID=78866 ] PS(P-16:0/0:0) +11.699564 + 481.2803 11.699564 81.17 (499.3147, 11486.24)(500.318, 2963.21)(980.5935, 5561.59)(981.5954, 3327.68)(982.6001, 1408.27) FindByMolecularFeature C22 H44 N O8 P 16 LMGP03070003
PS(P-20:0/0:0) PS(P-20:0/0:0) [ C26 H52 N O8 P, overall=81.12, db=81.12, Lipid ID=LMGP03070001, METLIN ID=78864 ] PS(P-20:0/0:0) + 559.3208 5.2409377 81.12 (560.329, 569228.0)(561.332, 158043.16)(562.3336, 37046.75)(563.3361, 6206.59) FindByMolecularFeature C26 H52 N O8 P 16 LMGP03070001
Quinacetol Quinacetol [ C11 H9 N O2, overall=96.47, db=96.47, CAS ID=57130-91-3, KEGG ID=C18944, METLIN ID=72704 ] 57130-91-3 Quinacetol + 187.064 3.96675 96.47 C18944 (188.0712, 59467.86)(189.0746, 8682.09)(205.0979, 150300.98)(206.1013, 19164.65)(207.1044, 2363.99) FindByMolecularFeature C11 H9 N O2 16
Resolvin D4 Resolvin D4 [ C22 H32 O5, overall=61.12, db=61.12, Lipid ID=LMFA04000009, METLIN ID=36433 ] Resolvin D4 + 376.2215 13.121812 61.12 (399.2126, 4240.92)(400.2178, 1730.19)(401.219, 1639.95)(377.2291, 36976.66)(378.2353, 8248.23)(379.2343, 4524.65) FindByMolecularFeature C22 H32 O5 16 LMFA04000009
Rishitin Rishitin [ C14 H22 O2, overall=98.28, db=98.28, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin - 222.1615 9.453313 98.28 C09715 (221.1541, 82825.98)(222.1576, 13215.11)(223.1596, 1495.27) FindByMolecularFeature C14 H22 O2 16
Rishitin -11.446188 Rishitin [ C14 H22 O2, overall=85.87, db=85.87, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -11.446188 - 222.1616 11.446188 85.87 C09715 (221.1542, 13579.62)(222.1575, 1962.26) FindByMolecularFeature C14 H22 O2 16
Ser His His Ser His His [ C15 H21 N7 O5, overall=96.78, db=96.78, METLIN ID=22669 ] Ser His His - 379.1594 9.454438 96.78 (378.1524, 14704.08)(379.1557, 3067.84)(380.157, 693.03) FindByMolecularFeature C15 H21 N7 O5 16
Stoloniferone G Stoloniferone G [ C28 H44 O5, overall=62.26, db=62.26, Lipid ID=LMST01031094, METLIN ID=84044 ] Stoloniferone G + 477.3466 14.049874 62.26 (478.353, 5500.57)(479.3536, 2633.45)(480.3635, 1740.5) FindByMolecularFeature C28 H44 O5 16 LMST01031094
Strictosidine aglycone Strictosidine aglycone [ C21 H24 N2 O4, overall=38.55, db=38.55, CAS ID=85925-13-9, KEGG ID=C03309, METLIN ID=64335 ] 85925-13-9 Strictosidine aglycone + 368.1757 11.776501 38.55 C03309 (391.1635, 3515.39)(386.2093, 4509.75) FindByMolecularFeature C21 H24 N2 O4 16
Strigolactone ABC-rings Strigolactone ABC-rings [ C14 H18 O3, overall=77.81, db=77.81, CAS ID=, KEGG ID=C18036, METLIN ID=64132 ] Strigolactone ABC-rings + 234.1261 10.090687 77.81 C18036 (235.1331, 11451.02)(236.1379, 2293.22) FindByMolecularFeature C14 H18 O3 16
Sulfaphenazole Sulfaphenazole [ C15 H14 N4 O2 S, overall=53.31, db=53.31, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ] 526-08-9 Sulfaphenazole + 314.0866 10.82225 53.31 D01954 (297.0829, 7446.38)(298.0834, 2308.83)(299.0821, 1882.86)(337.0761, 15954.19)(338.0766, 4558.65)(339.0731, 3418.82)(315.0951, 3483.03)(332.1202, 7252.15)(333.1193, 2587.58)(334.1188, 1311.2) FindByMolecularFeature C15 H14 N4 O2 S 16
Tacrolimus Tacrolimus [ C44 H69 N O12, overall=63.28, db=63.28, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus + 803.4814 11.714374 63.28 C01375 (804.49, 5678.94)(805.4945, 2811.99) FindByMolecularFeature C44 H69 N O12 16 LMPK04000003
Tacrolimus +11.775501 Tacrolimus [ C44 H69 N O12, overall=97.17, db=97.17, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus +11.775501 + 803.4823 11.775501 97.17 C01375 (804.4893, 15405.01)(805.4923, 7782.25)(806.4966, 2110.83) FindByMolecularFeature C44 H69 N O12 16 LMPK04000003
Tetradecyl sulfate Tetradecyl sulfate [ C14 H30 O4 S, overall=86.83, db=86.83, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ] 139-88-8 Tetradecyl sulfate - 354.2064 10.89725 86.83 D06882 (353.1993, 5938.8)(354.2024, 1328.84)(355.1988, 808.63) FindByMolecularFeature C14 H30 O4 S 16
Tetradecyl sulfate -11.0895 Tetradecyl sulfate [ C14 H30 O4 S, overall=95.61, db=95.61, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ] 139-88-8 Tetradecyl sulfate -11.0895 - 294.1852 11.0895 95.61 D06882 (293.1783, 34629.41)(294.1815, 6062.05)(295.1794, 1840.54) FindByMolecularFeature C14 H30 O4 S 16
THTC THTC [ C5 H8 O2 S, overall=94.18, db=94.18, KEGG ID=C11074, METLIN ID=68817 ] THTC + 132.0248 1.3987501 94.18 C11074 (133.032, 51693.04)(134.0347, 3239.27)(135.0296, 2364.27)(150.0591, 389281.0)(151.0618, 23889.2)(152.0577, 19774.22)(153.0634, 2853.42) FindByMolecularFeature C5 H8 O2 S 16
Thyrotropin releasing hormone Thyrotropin releasing hormone [ C16 H22 N6 O4, overall=94.20, db=94.20, CAS ID=24305-27-9, KEGG ID=C03958, METLIN ID=44807, HMP ID=HMDB05763 ] 24305-27-9 Thyrotropin releasing hormone - 362.1694 9.454376 94.2 C03958 (361.1619, 22900.73)(362.1661, 4880.49)(363.1661, 1040.89)(407.1674, 1598.9) FindByMolecularFeature C16 H22 N6 O4 16 HMDB05763
trans-2-Phenylcyclopropanecarboxylic acid +11.666374 trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=82.91, db=82.91, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ] 939-90-2 trans-2-Phenylcyclopropanecarboxylic acid +11.666374 + 162.0686 11.666374 82.91 C15419 (163.0759, 32421.31)(164.0797, 4472.5) FindByMolecularFeature C10 H10 O2 16
trans-2-Phenylcyclopropanecarboxylic acid +11.726624 trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=80.96, db=80.96, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ] 939-90-2 trans-2-Phenylcyclopropanecarboxylic acid +11.726624 + 162.0686 11.726624 80.96 C15419 (163.0759, 29357.43)(164.0795, 4424.89) FindByMolecularFeature C10 H10 O2 16
trans-3-Aminocyclopentane-1-carboxylic acid trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=86.77, db=86.77, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid + 129.0793 0.86881256 86.77 C13696 (152.068, 20012.96)(153.0625, 1105.12)(130.0863, 33538.97)(131.0896, 2386.39)(147.1132, 94280.55)(148.1161, 7480.18)(276.1924, 4741.72) FindByMolecularFeature C6 H11 N O2 16
trans-3-Aminocyclopentane-1-carboxylic acid +1.085125 trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=87.15, db=87.15, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid +1.085125 + 129.0791 1.085125 87.15 C13696 (152.0698, 17863.86)(153.0687, 4455.61)(281.1487, 1808.55)(130.0866, 443376.1)(131.0896, 32532.2) FindByMolecularFeature C6 H11 N O2 16
Tributyl phosphate Tributyl phosphate [ C12 H27 O4 P, overall=96.09, db=96.09, CAS ID=126-73-8, KEGG ID=C14439, METLIN ID=70062 ] 126-73-8 Tributyl phosphate + 266.1656 11.34575 96.09 C14439 (289.1553, 7572.36)(290.1588, 1654.96)(267.1729, 81440.81)(268.1766, 11175.01)(269.1788, 2046.17) FindByMolecularFeature C12 H27 O4 P 16
Tributyl phosphate +11.419937 Tributyl phosphate [ C12 H27 O4 P, overall=98.00, db=98.00, CAS ID=126-73-8, KEGG ID=C14439, METLIN ID=70062 ] 126-73-8 Tributyl phosphate +11.419937 + 266.1654 11.419937 98 C14439 (289.1548, 10634.95)(290.1574, 1545.15)(267.1726, 99488.69)(268.1761, 14552.13)(269.1783, 1967.26) FindByMolecularFeature C12 H27 O4 P 16
Trihomomethionine Trihomomethionine [ C8 H17 N O2 S, overall=97.66, db=97.66, CAS ID=, KEGG ID=C17221, METLIN ID=64500 ] Trihomomethionine - 237.1031 6.548124 97.66 C17221 (473.1927, 962.17)(236.0957, 34324.87)(237.0992, 3556.49)(238.0943, 1552.2) FindByMolecularFeature C8 H17 N O2 S 16
Triphenyl phosphate Triphenyl phosphate [ C18 H15 O4 P, overall=84.60, db=84.60, CAS ID=115-86-6, KEGG ID=C14235, METLIN ID=69897 ] 115-86-6 Triphenyl phosphate + 326.071 11.248625 84.6 C14235 (349.0605, 3198.16)(327.0783, 12484.05)(328.0824, 2305.32)(344.1045, 2780.01) FindByMolecularFeature C18 H15 O4 P 16
Triphenylphosphine oxide Triphenylphosphine oxide [ C18 H15 O P, overall=98.34, db=98.34, CAS ID=791-28-6, METLIN ID=64889 ] 791-28-6 Triphenylphosphine oxide + 278.0865 8.893125 98.34 (301.0753, 2473.04)(279.0938, 57902.08)(280.0974, 12180.61)(281.1016, 1444.29) FindByMolecularFeature C18 H15 O P 16
Tropicamide Tropicamide [ C17 H20 N2 O2, overall=56.80, db=56.80, CAS ID=1508-75-4, METLIN ID=43367 ] 1508-75-4 Tropicamide - 330.1588 9.45325 56.8 (329.1515, 7538.93)(330.1564, 1682.29)(331.1491, 2405.77)(332.152, 291.46) FindByMolecularFeature C17 H20 N2 O2 16
Ubiquinone Ubiquinone [ C14 H18 O4, overall=72.32, db=72.32, CAS ID=727-81-1, KEGG ID=C00399, METLIN ID=6435, HMP ID=HMDB02012 ] 727-81-1 Ubiquinone + 250.1213 10.371751 72.32 C00399 (251.1284, 9859.34)(252.1317, 2345.67) FindByMolecularFeature C14 H18 O4 16 HMDB02012
Uplandicine Uplandicine [ C17 H27 N O7, overall=79.88, db=79.88, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ] 74202-10-1 Uplandicine - 357.1776 9.453563 79.88 C10412 (356.1702, 11196.07)(357.1733, 2143.14) FindByMolecularFeature C17 H27 N O7 16
Zearalanone Zearalanone [ C18 H24 O5, overall=64.92, db=64.92, CAS ID=5975-78-0, KEGG ID=C14754, METLIN ID=70308 ] 5975-78-0 Zearalanone + 320.1598 12.003813 64.92 C14754 (343.1514, 3138.83)(321.1668, 32947.49)(322.1705, 5862.59)(323.1722, 3441.98) FindByMolecularFeature C18 H24 O5 16
Zopiclone Zopiclone [ C17 H17 Cl N6 O3, overall=66.02, db=66.02, CAS ID=43200-80-2, KEGG ID=C12808, METLIN ID=3076 ] 43200-80-2 Zopiclone + 388.1046 11.922875 66.02 C12808 (371.1017, 5612.29)(372.1009, 2080.5)(373.0974, 1969.51)(411.0936, 24430.14)(412.0948, 8242.46)(413.0918, 5959.31)(414.0933, 1341.88)(389.1115, 28018.78)(390.1125, 11271.61)(391.1107, 6789.65)(392.1109, 1464.26) FindByMolecularFeature C17 H17 Cl N6 O3 16
(+/-)-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=94.75, db=94.75, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol - 339.2035 8.740866 94.75 C04875 (338.1961, 26815.37)(339.1993, 5689.2)(340.2019, 876.8) FindByMolecularFeature C17 H27 N O3 15
(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=98.18, db=98.18, Lipid ID=LMST01010327, METLIN ID=83928 ] (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol + 501.3667 12.277534 98.18 (502.3736, 20939.68)(503.3773, 6846.07)(504.3786, 1559.08) FindByMolecularFeature C27 H48 O7 15 LMST01010327
(R)-Lactate -1.3878 (R)-Lactate [ C3 H6 O3, overall=47.78, db=47.78, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ] 10326-41-7 (R)-Lactate -1.3878 - 90.0326 1.3878 47.78 C00256 (89.0244, 10124.38)(135.0312, 11116.7)(136.0374, 1354.37)(137.0358, 5027.77) FindByMolecularFeature C3 H6 O3 15
109.0015@0.8355333 109.0015@0.8355333 + 109.0015 0.8355333 (110.0088, 201968.89)(111.0101, 35012.78) FindByMolecularFeature 15
10-keto stearic acid +12.417466 10-keto stearic acid [ C18 H34 O3, overall=85.41, db=85.41, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid +12.417466 + 298.251 12.417466 85.41 (281.2482, 2494.03)(321.2397, 5229.93)(322.2436, 979.64)(299.2587, 3737.3)(316.2854, 3726.46) FindByMolecularFeature C18 H34 O3 15 LMFA01060066
14E-Octadecenal 14E-Octadecenal [ C18 H34 O, overall=85.41, db=85.41, Lipid ID=LMFA06000231, METLIN ID=46517 ] 14E-Octadecenal + 266.2615 13.734934 85.41 (249.2582, 2429.13)(267.2685, 13834.28)(268.2715, 2960.84) FindByMolecularFeature C18 H34 O 15 LMFA06000231
15-hydroxy stearic acid -12.077067 15-hydroxy stearic acid [ C18 H36 O3, overall=83.07, db=83.07, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.077067 - 300.2654 12.077067 83.07 (299.2584, 5713.81)(300.2616, 1013.49) FindByMolecularFeature C18 H36 O3 15 LMFA01050067
16?-Hydroxy-17-epistanozolol 16?-Hydroxy-17-epistanozolol [ C21 H32 N2 O2, overall=45.98, db=45.98, CAS ID=125509-91-3, METLIN ID=2493 ] 125509-91-3 16?-Hydroxy-17-epistanozolol + 344.2495 12.798066 45.98 (367.2372, 3791.6)(345.2582, 13655.04)(346.2614, 3858.32)(347.2576, 1676.14) FindByMolecularFeature C21 H32 N2 O2 15
161.8496@0.9232666 161.8496@0.9232666 - 161.8496 0.9232666 (160.8424, 343679.53)(161.8422, 9027.86)(162.8391, 298509.44)(163.8395, 7532.16) FindByMolecularFeature 15
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=84.61, db=84.61, 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 + 384.1717 11.447534 84.61 C15309 (385.1786, 9435.07)(386.1818, 2084.37) FindByMolecularFeature C21 H27 F O4 15
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.486068 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=82.07, db=82.07, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.486068 - 340.2062 11.486068 82.07 C15090 (339.1988, 42616.7)(340.2022, 8621.88)(341.2018, 2160.71) FindByMolecularFeature C22 H28 O3 15
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.535733 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=73.12, db=73.12, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.535733 - 340.2062 11.535733 73.12 C15090 (339.1988, 35879.22)(340.2025, 6431.95)(341.199, 2370.6)(342.1952, 486.39) FindByMolecularFeature C22 H28 O3 15
18-oxo-Resolvin E1 18-oxo-Resolvin E1 [ C20 H28 O5, overall=45.68, db=45.68, Lipid ID=LMFA03070044, METLIN ID=75044 ] 18-oxo-Resolvin E1 + 348.1942 12.258667 45.68 (371.1837, 4746.83)(349.2008, 3589.22)(366.226, 1381.76) FindByMolecularFeature C20 H28 O5 15 LMFA03070044
2-(3'-Methylthio)propylmalic acid +11.922 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=70.51, db=70.51, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid +11.922 + 222.0572 11.922 70.51 C17214 (223.0645, 10797.61)(224.0659, 2001.38)(225.0638, 1652.43) FindByMolecularFeature C8 H14 O5 S 15
2-(3'-Methylthio)propylmalic acid +13.648602 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=66.90, db=66.90, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid +13.648602 + 222.0572 13.648602 66.9 C17214 (223.0645, 15194.96)(224.0655, 3474.74)(225.0633, 2507.14)(445.1203, 6511.42)(446.1199, 2975.73)(447.1185, 2600.73) FindByMolecularFeature C8 H14 O5 S 15
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.5576 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=81.24, db=81.24, KEGG ID=C15027, METLIN ID=70521 ] 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.5576 + 452.16 10.5576 81.24 C15027 (453.1669, 12970.08)(454.1715, 3774.39)(455.1683, 1614.78) FindByMolecularFeature C27 H26 O5 15
2,3,6-Trichlorobiphenyl 2,3,6-Trichlorobiphenyl [ C12 H7 Cl3, overall=29.03, db=29.03, CAS ID=55702-45-9, KEGG ID=C14359, METLIN ID=69994 ] 55702-45-9 2,3,6-Trichlorobiphenyl - 255.9643 0.80459994 29.03 C14359 (254.9571, 11796.88)(255.9569, 1238.65)(300.9613, 3063.27) FindByMolecularFeature C12 H7 Cl3 15
2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone [ C21 H20 O4, overall=64.96, db=64.96, Lipid ID=LMPK12120233, METLIN ID=52037 ] 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone + 336.1365 12.4064665 64.96 (359.1255, 1715.14)(337.1436, 11719.98)(338.1478, 1911.14)(339.1433, 1781.86) FindByMolecularFeature C21 H20 O4 15 LMPK12120233
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.757935 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=68.91, db=68.91, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.757935 + 404.2568 12.757935 68.91 (427.2464, 6774.97)(428.2498, 2049.98)(429.2547, 1517.33)(405.2635, 3234.32)(422.29, 2453.04)(423.2897, 1195.33) FindByMolecularFeature C24 H36 O5 15
250.178@6.948333 250.178@6.948333 + 250.178 6.948333 (251.1847, 3806.45)(252.185, 1486.66)(268.2119, 4393.25)(269.2136, 1535.03) FindByMolecularFeature 15
289.7935@0.9012667 289.7935@0.9012667 + 289.7935 0.9012667 (312.7822, 70182.46)(602.5778, 6152.06) FindByMolecularFeature 15
2-amino-4'-hydroxy-Propiophenone 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=99.12, db=99.12, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone + 165.0797 3.428 99.12 (188.0694, 4867.51)(189.0725, 1807.58)(166.0866, 969107.9)(167.09, 100498.0)(168.0927, 8633.65)(331.1675, 4770.18)(332.1729, 1423.49) FindByMolecularFeature C9 H11 N O2 15
2-Methylbutyroylcarnitine +9.005066 2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=82.32, db=82.32, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ] 31023-25-3 2-Methylbutyroylcarnitine +9.005066 + 228.1371 9.005066 82.32 (211.133, 2469.39)(251.1261, 10702.39)(252.1314, 1605.04)(229.1441, 15096.41)(230.1464, 2362.2)(246.1707, 20567.23)(247.174, 3419.32) FindByMolecularFeature C12 H24 N O4 15 HMDB00378
2-Oxosuccinamate 2-Oxosuccinamate [ C4 H5 N O4, overall=17.71, db=17.71, KEGG ID=C02362, METLIN ID=65753 ] 2-Oxosuccinamate - 131.0244 0.9619333 17.71 C02362 (261.0415, 15046.81)(321.0605, 1732.99)(307.033, 6996.75)(130.0173, 19192.07) FindByMolecularFeature C4 H5 N O4 15
2R-aminoheptanoic acid 2R-aminoheptanoic acid [ C7 H15 N O2, overall=98.21, db=98.21, METLIN ID=35932 ] 2R-aminoheptanoic acid + 145.1108 1.4066669 98.21 (146.1181, 497254.44)(147.1211, 42432.63)(148.1231, 5037.05) FindByMolecularFeature C7 H15 N O2 15
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.010135 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=74.01, db=74.01, 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 +11.010135 + 302.1477 11.010135 74.01 C19417 (303.1547, 13934.72)(304.1586, 2334.95) FindByMolecularFeature C16 H24 O4 15
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.658465 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=94.68, db=94.68, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.658465 - 392.2913 9.658465 94.68 (783.5762, 3833.3)(784.5806, 1809.66)(391.284, 115282.34)(392.2873, 29729.33)(393.2899, 4828.11)(394.2919, 632.14)(437.2892, 14308.94)(438.2928, 3863.24)(439.2952, 891.71) FindByMolecularFeature C24 H40 O4 15
393.7567@0.88833326 393.7567@0.88833326 - 393.7567 0.88833326 (786.5076, 4065.76)(846.5196, 3739.21)(392.7484, 6080.48) FindByMolecularFeature 15
3-Dehydrocarnitine +3.0684664 3-Dehydrocarnitine [ C7 H14 N O3, overall=97.42, db=97.42, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +3.0684664 + 159.0901 3.0684664 97.42 C02636 (142.0864, 9166.03)(143.0872, 1129.88)(182.079, 28925.39)(183.0815, 2772.31)(341.1685, 2438.81)(160.0975, 282728.44)(161.1005, 24029.43)(162.1029, 2899.7) FindByMolecularFeature C7 H14 N O3 15
3'-Deoxystreptomycin 6,3''-bis-phosphate 3'-Deoxystreptomycin 6,3''-bis-phosphate [ C21 H41 N7 O17 P2, overall=64.78, db=64.78, CAS ID=, KEGG ID=C04660, METLIN ID=2515 ] 3'-Deoxystreptomycin 6,3''-bis-phosphate + 742.2323 14.251132 64.78 C04660 (743.2397, 9660.13)(744.2418, 6441.46)(745.2383, 5287.49) FindByMolecularFeature C21 H41 N7 O17 P2 15
4-(Trimethylammonio)but-2-enoate +1.2657334 4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=92.94, db=92.94, KEGG ID=C04114, METLIN ID=66118 ] 4-(Trimethylammonio)but-2-enoate +1.2657334 + 143.0948 1.2657334 92.94 C04114 (166.0867, 7110.14)(144.1021, 68703.03)(145.1054, 6821.54)(146.1171, 1551.65)(161.1287, 41710.2) FindByMolecularFeature C7 H14 N O2 15
4E,9Z-Tetradecadienal +10.130666 4E,9Z-Tetradecadienal [ C14 H24 O, overall=84.15, db=84.15, Lipid ID=LMFA06000174, METLIN ID=46464 ] 4E,9Z-Tetradecadienal +10.130666 + 208.1833 10.130666 84.15 (191.18, 15609.44)(192.1825, 2474.55)(209.1905, 31338.96)(210.194, 5654.84) FindByMolecularFeature C14 H24 O 15 LMFA06000174
4-Hydroxyethinylestradiol 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=79.78, db=79.78, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol - 312.1749 10.362533 79.78 (311.1676, 45563.73)(312.1711, 9770.5)(313.1683, 2782.76)(314.1656, 375.43) FindByMolecularFeature C20 H24 O3 15
4-Hydroxyethinylestradiol -10.454134 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=74.41, db=74.41, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol -10.454134 - 312.175 10.454134 74.41 (311.1676, 27022.4)(312.1713, 6061.47)(313.1679, 2117.88) FindByMolecularFeature C20 H24 O3 15
4-keto palmitic acid +10.478467 4-keto palmitic acid [ C16 H30 O3, overall=98.55, db=98.55, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +10.478467 + 270.22 10.478467 98.55 (293.2093, 65963.25)(294.213, 12578.19)(295.224, 2037.44)(288.2539, 107207.55)(289.2569, 18598.39)(290.2599, 2612.85) FindByMolecularFeature C16 H30 O3 15 LMFA01060052
4-Prenylresveratrol +11.011469 4-Prenylresveratrol [ C19 H20 O3, overall=56.39, db=56.39, Lipid ID=LMPK13090014, KEGG ID=C10285, METLIN ID=53242 ] 4-Prenylresveratrol +11.011469 + 296.1398 11.011469 56.39 C10285 (319.1312, 1279.62)(297.1469, 20742.09)(298.1502, 3561.39)(299.1475, 2678.74) FindByMolecularFeature C19 H20 O3 15 LMPK13090014
4-Sulfobenzyl alcohol 4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=28.57, db=28.57, KEGG ID=C06678, METLIN ID=66489 ] 4-Sulfobenzyl alcohol - 188.0114 0.96333337 28.57 C06678 (187.0038, 3996.28)(247.026, 41397.98)(233.0089, 23159.01)(234.0136, 1469.93)(235.0066, 730.52) FindByMolecularFeature C7 H8 O4 S 15
5-Hydroxyectoine 5-Hydroxyectoine [ C6 H10 N2 O3, overall=97.72, db=97.72, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine + 158.07 0.96133333 97.72 C16432 (159.0769, 125101.5)(160.0843, 10038.57)(161.0926, 3132.51)(176.1036, 465581.72)(177.106, 35424.9)(178.1067, 6828.69)(317.1487, 1302.82) FindByMolecularFeature C6 H10 N2 O3 15
6,8-Dihydroxypurine -1.6098667 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=85.57, db=85.57, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine -1.6098667 - 152.0333 1.6098667 85.57 (151.0258, 53260.25)(152.0293, 3339.79) FindByMolecularFeature C5 H4 N4 O2 15 HMDB01182
6,9,12,15,18-Tetracosapentaynoic acid 6,9,12,15,18-Tetracosapentaynoic acid [ C24 H28 O2, overall=75.30, db=75.30, METLIN ID=35336 ] 6,9,12,15,18-Tetracosapentaynoic acid + 370.19 11.820067 75.3 (371.1972, 8863.26)(372.2033, 2623.6) FindByMolecularFeature C24 H28 O2 15
Ac-Tyr-OEt Ac-Tyr-OEt [ C13 H17 N O4, overall=70.43, db=70.43, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt + 251.1166 10.040201 70.43 C01657 (252.1239, 25677.22)(253.1302, 4461.63) FindByMolecularFeature C13 H17 N O4 15
AminoDHQ AminoDHQ [ C7 H11 N O5, overall=83.07, db=83.07, CAS ID=, KEGG ID=C12109, METLIN ID=63733 ] AminoDHQ + 189.0645 1.5796 83.07 C12109 (172.0608, 2426.07)(212.0536, 8894.78)(190.0718, 32838.69)(191.0753, 3125.74) FindByMolecularFeature C7 H11 N O5 15
Avermectin A1a monosaccharide Avermectin A1a monosaccharide [ C42 H62 O11, overall=63.18, db=63.18, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide + 759.4557 11.733534 63.18 C11982 (760.463, 5712.31)(761.468, 2960.76) FindByMolecularFeature C42 H62 O11 15
beta-D-Gentiobiosyl crocetin beta-D-Gentiobiosyl crocetin [ C32 H44 O14, overall=89.29, db=89.29, KEGG ID=C19869, METLIN ID=73402 ] beta-D-Gentiobiosyl crocetin + 674.2535 12.854135 89.29 C19869 (675.2614, 13041.29)(676.2648, 4949.39)(677.2643, 1928.08) FindByMolecularFeature C32 H44 O14 15
Betaine Betaine [ C5 H12 N O2, overall=99.05, db=99.05, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine + 117.0789 1.0362668 99.05 C00719 (140.0685, 46387.64)(118.0865, 724008.4)(119.0898, 44266.84)(120.0969, 5759.43)(235.165, 2261.7) FindByMolecularFeature C5 H12 N O2 15 HMDB00043
Betaine +1.2870667 Betaine [ C5 H12 N O2, overall=99.15, db=99.15, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine +1.2870667 + 117.079 1.2870667 99.15 C00719 (140.0712, 6104.21)(118.0866, 490917.8)(119.0896, 31106.06)(120.0921, 2829.2)(235.1653, 2617.74) FindByMolecularFeature C5 H12 N O2 15 HMDB00043
Bioresmethrin Bioresmethrin [ C22 H26 O3, overall=64.77, db=64.77, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ] 28434-01-7 Bioresmethrin - 338.1892 9.454733 64.77 C16810 (337.1818, 5020.75)(338.1899, 1301.28) FindByMolecularFeature C22 H26 O3 15
Bis (2-hydroxypropyl) amine +2.9927332 Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=86.73, db=86.73, CAS ID=110-97-4, METLIN ID=44741 ] 110-97-4 Bis (2-hydroxypropyl) amine +2.9927332 + 133.1104 2.9927332 86.73 (134.1175, 38820.13)(135.1209, 3395.61) FindByMolecularFeature C6 H15 N O2 15
C10 H2 Cl2 N O3 S4 [ C10 H2 Cl2 N O3 S4, overall=23.74, db=0.00, mfg=47.49 ] C10 H2 Cl2 N O3 S4 + 381.8293 0.8892666 23.74 (404.8189, 20763.49)(786.6396, 6661.14)(787.6232, 2291.0)(788.6306, 5016.04)(789.6397, 2534.29) FindByMolecularFeature C10 H2 Cl2 N O3 S4 15
C10 H2 N3 O [ C10 H2 N3 O, overall=42.23, db=0.00, mfg=84.47 ] C10 H2 N3 O + 180.0194 2.0615335 42.23 (181.0264, 24450.94)(182.0304, 1637.31)(198.0533, 18938.86)(199.0557, 1774.56) FindByMolecularFeature C10 H2 N3 O 15
C10 H2 N3 O5 S2 [ C10 H2 N3 O5 S2, overall=44.02, db=0.00, mfg=88.04 ] C10 H2 N3 O5 S2 - 307.9442 0.77340007 44.02 (306.9372, 28803.72)(307.9378, 2730.95)(308.9361, 2883.18) FindByMolecularFeature C10 H2 N3 O5 S2 15
C12 H29 N11 O5 [ C12 H29 N11 O5, overall=30.10, db=0.00, mfg=60.21 ] C12 H29 N11 O5 + 407.2361 10.281333 30.1 (425.2701, 3157.02)(832.5036, 3551.42)(833.508, 1860.01) FindByMolecularFeature C12 H29 N11 O5 15
C13 H16 N14 O5 [ C13 H16 N14 O5, overall=41.72, db=0.00, mfg=83.45 ] C13 H16 N14 O5 + 448.1412 8.490999 41.72 (449.1485, 5448.4)(450.1512, 1376.81)(466.176, 19184.4)(467.179, 3747.01) FindByMolecularFeature C13 H16 N14 O5 15
C13 H25 N O2 +8.807467 [ C13 H25 N O2, overall=40.15, db=0.00, mfg=80.30 ] C13 H25 N O2 +8.807467 + 227.1891 8.807467 40.15 (250.1783, 17107.84)(251.1786, 3160.65)(228.1964, 19620.47)(229.1989, 3764.15) FindByMolecularFeature C13 H25 N O2 15
C13 H29 N [ C13 H29 N, overall=43.35, db=0.00, mfg=86.69 ] C13 H29 N + 199.2307 9.921267 43.35 (200.2377, 16810.37)(201.2409, 2329.43) FindByMolecularFeature C13 H29 N 15
C13 H5 Cl N2 O14 S2 [ C13 H5 Cl N2 O14 S2, overall=38.27, db=0.00, mfg=76.54 ] C13 H5 Cl N2 O14 S2 - 511.8869 0.8704666 38.27 (510.8792, 48195.93)(511.883, 4299.2)(512.8776, 15591.41)(513.8812, 1306.55)(514.8689, 6024.64) FindByMolecularFeature C13 H5 Cl N2 O14 S2 15
C14 H27 N10 O [ C14 H27 N10 O, overall=27.83, db=0.00, mfg=55.66 ] C14 H27 N10 O + 351.2388 12.2076 27.83 (352.2461, 22516.04)(353.2401, 7576.51) FindByMolecularFeature C14 H27 N10 O 15
C14 H6 N2 O16 S2 [ C14 H6 N2 O16 S2, overall=38.18, db=0.00, mfg=76.36 ] C14 H6 N2 O16 S2 - 521.9156 0.86819994 38.18 (520.9083, 38366.82)(521.9108, 3810.19)(522.9145, 1208.39) FindByMolecularFeature C14 H6 N2 O16 S2 15
C15 H2 O17 [ C15 H2 O17, overall=42.65, db=0.00, mfg=85.31 ] C15 H2 O17 - 453.9286 0.8689334 42.65 (452.921, 54800.31)(453.9247, 4992.08)(454.9263, 1955.59) FindByMolecularFeature C15 H2 O17 15
C15 H31 O8 [ C15 H31 O8, overall=49.45, db=0.00, mfg=98.90 ] C15 H31 O8 + 339.2026 5.8153996 49.45 (340.2104, 6290.04)(357.2368, 189633.27)(358.2392, 16612.34)(696.438, 29598.81)(697.4411, 10195.06)(698.4443, 2544.07) FindByMolecularFeature C15 H31 O8 15
C17 H32 N7 [ C17 H32 N7, overall=35.15, db=0.00, mfg=70.31 ] C17 H32 N7 + 334.2718 11.7174015 35.15 (335.2791, 2310.59)(352.3058, 6919.01)(353.3098, 2156.0) FindByMolecularFeature C17 H32 N7 15
C17 H32 N7 +11.774 [ C17 H32 N7, overall=34.31, db=0.00, mfg=68.63 ] C17 H32 N7 +11.774 + 334.2718 11.774 34.31 (335.2783, 3193.86)(352.3056, 6175.9)(353.3071, 2021.52) FindByMolecularFeature C17 H32 N7 15
C17 H37 N +11.545199 [ C17 H37 N, overall=42.80, db=0.00, mfg=85.60 ] C17 H37 N +11.545199 + 255.2932 11.545199 42.8 (256.3005, 34722.54)(257.3036, 6514.11) FindByMolecularFeature C17 H37 N 15
C23 H41 N [ C23 H41 N, overall=42.29, db=0.00, mfg=84.58 ] C23 H41 N + 331.324 11.8392 42.29 (332.3314, 18997.37)(333.3346, 5038.61) FindByMolecularFeature C23 H41 N 15
C23 H46 N2 O3 [ C23 H46 N2 O3, overall=39.20, db=0.00, mfg=78.39 ] C23 H46 N2 O3 + 398.3507 11.545333 39.2 (421.3384, 2061.31)(399.3583, 7552.91)(400.3611, 2366.25) FindByMolecularFeature C23 H46 N2 O3 15
C23 H47 N8 O2 [ C23 H47 N8 O2, overall=41.15, db=0.00, mfg=82.30 ] C23 H47 N8 O2 + 467.3821 11.390399 41.15 (468.3888, 8098.19)(469.3919, 2204.41) FindByMolecularFeature C23 H47 N8 O2 15
C29 H22 Cl N4 O29 S [ C29 H22 Cl N4 O29 S, overall=41.18, db=0.00, mfg=82.35 ] C29 H22 Cl N4 O29 S - 956.979 0.9102667 41.18 (955.9719, 18929.25)(956.9751, 3849.04)(957.9696, 6458.57)(958.9731, 1141.96) FindByMolecularFeature C29 H22 Cl N4 O29 S 15
C30 H36 N19 O [ C30 H36 N19 O, overall=35.30, db=0.00, mfg=70.61 ] C30 H36 N19 O - 678.3333 9.454133 35.3 (677.3266, 2584.87)(678.3311, 1128.02) FindByMolecularFeature C30 H36 N19 O 15
C30 H53 N8 O4 [ C30 H53 N8 O4, overall=37.63, db=0.00, mfg=75.27 ] C30 H53 N8 O4 + 589.4186 12.242799 37.63 (590.4259, 12745.8)(591.4282, 4877.71) FindByMolecularFeature C30 H53 N8 O4 15
C33 H43 N8 O2 [ C33 H43 N8 O2, overall=35.24, db=0.00, mfg=70.48 ] C33 H43 N8 O2 + 583.3504 11.868467 35.24 (584.3576, 5515.32)(585.3604, 2515.94) FindByMolecularFeature C33 H43 N8 O2 15
C34 H27 Cl N13 O [ C34 H27 Cl N13 O, overall=36.71, db=0.00, mfg=73.41 ] C34 H27 Cl N13 O + 668.214 13.6500025 36.71 (669.2232, 10611.35)(670.2242, 6055.62)(671.2204, 5451.46) FindByMolecularFeature C34 H27 Cl N13 O 15
C4 H3 Cl O3 S2 [ C4 H3 Cl O3 S2, overall=23.80, db=0.00, mfg=47.60 ] C4 H3 Cl O3 S2 + 197.9216 0.88973325 23.8 (220.9105, 32837.06)(418.8343, 10134.83) FindByMolecularFeature C4 H3 Cl O3 S2 15
C44 H61 N15 O3 [ C44 H61 N15 O3, overall=32.69, db=0.00, mfg=65.38 ] C44 H61 N15 O3 + 847.5082 11.694999 32.69 (848.5151, 4851.42)(849.5185, 2616.45) FindByMolecularFeature C44 H61 N15 O3 15
C46 H59 N18 [ C46 H59 N18, overall=48.17, db=0.00, mfg=96.34 ] C46 H59 N18 + 863.5181 12.437734 48.17 (864.5241, 10640.22)(865.527, 6346.11)(866.5304, 2105.02) FindByMolecularFeature C46 H59 N18 15
C48 H72 N3 O7 [ C48 H72 N3 O7, overall=48.08, db=0.00, mfg=96.16 ] C48 H72 N3 O7 + 802.536 14.0484 48.08 (803.5444, 37769.31)(804.5473, 18556.8)(805.5507, 6494.18) FindByMolecularFeature C48 H72 N3 O7 15
C5 H3 N2 O S [ C5 H3 N2 O S, overall=39.97, db=0.00, mfg=79.94 ] C5 H3 N2 O S + 138.9947 0.83580005 39.97 (140.0021, 90395.21)(141.0051, 6619.3)(141.9993, 1411.64) FindByMolecularFeature C5 H3 N2 O S 15
C5 H5 Cl O9 S [ C5 H5 Cl O9 S, overall=32.52, db=0.00, mfg=65.03 ] C5 H5 Cl O9 S + 275.9367 0.88280004 32.52 (298.9263, 27197.05)(574.8612, 10733.54)(575.8594, 2873.36)(576.8515, 9207.1) FindByMolecularFeature C5 H5 Cl O9 S 15
C6 H Cl N4 O7 S [ C6 H Cl N4 O7 S, overall=47.59, db=0.00, mfg=95.18 ] C6 H Cl N4 O7 S - 307.9258 0.87333333 47.59 (306.9185, 103313.72)(307.9213, 5611.25)(308.9159, 35466.03)(309.919, 1246.01) FindByMolecularFeature C6 H Cl N4 O7 S 15
C6 H Cl3 N2 O S [ C6 H Cl3 N2 O S, overall=23.79, db=0.00, mfg=47.57 ] C6 H Cl3 N2 O S + 253.8893 0.88806665 23.79 (276.8791, 30278.49)(530.7641, 15704.21) FindByMolecularFeature C6 H Cl3 N2 O S 15
C7 H4 Cl2 O11 S [ C7 H4 Cl2 O11 S, overall=45.52, db=0.00, mfg=91.03 ] C7 H4 Cl2 O11 S - 365.8838 0.87606674 45.52 (790.7786, 2851.92)(364.8767, 47227.18)(365.8805, 2266.19)(366.8739, 29671.2)(367.8773, 1271.89)(368.8692, 7109.5) FindByMolecularFeature C7 H4 Cl2 O11 S 15
C8 H Cl N2 O3 S [ C8 H Cl N2 O3 S, overall=43.60, db=0.00, mfg=87.19 ] C8 H Cl N2 O3 S - 239.9386 0.8747332 43.6 (238.9314, 56757.54)(239.9343, 1941.13)(240.9286, 20310.34)(241.9329, 943.47)(298.9539, 1199.18) FindByMolecularFeature C8 H Cl N2 O3 S 15
C8 H6 O2 S5 [ C8 H6 O2 S5, overall=40.72, db=0.00, mfg=81.44 ] C8 H6 O2 S5 - 293.8983 0.9082001 40.72 (292.891, 79817.21)(293.8908, 16359.95)(294.889, 13417.25)(295.8894, 1981.72)(274.8803, 12369.35)(275.8804, 2433.22)(276.8765, 2618.85) FindByMolecularFeature C8 H6 O2 S5 15
C8 N O2 S [ C8 N O2 S, overall=34.56, db=0.00, mfg=69.12 ] C8 N O2 S + 173.9658 0.91573334 34.56 (196.9551, 39613.96)(197.9553, 4384.86)(191.9995, 46127.32) FindByMolecularFeature C8 N O2 S 15
C9 H2 N2 O3 S [ C9 H2 N2 O3 S, overall=42.99, db=0.00, mfg=85.97 ] C9 H2 N2 O3 S + 217.9785 0.87920004 42.99 (240.9677, 231927.12)(241.9712, 11325.28)(242.9705, 6650.72)(458.9452, 24333.74) FindByMolecularFeature C9 H2 N2 O3 S 15
C9 H27 N8 O7 [ C9 H27 N8 O7, overall=47.94, db=0.00, mfg=95.88 ] C9 H27 N8 O7 + 359.2 5.741467 47.94 (360.2073, 8582.56)(361.21, 1660.57)(377.2343, 413634.16)(378.237, 44636.43)(379.2404, 1855.0)(736.4333, 120339.29)(737.4367, 41922.86)(738.4387, 11863.51)(739.4415, 2098.99) FindByMolecularFeature C9 H27 N8 O7 15
C9 H7 N5 [ C9 H7 N5, overall=42.29, db=0.00, mfg=84.58 ] C9 H7 N5 + 185.0694 1.0186667 42.29 (186.0768, 77344.7)(187.0801, 8202.55)(203.1036, 14172.38) FindByMolecularFeature C9 H7 N5 15
C9 H8 N5 O2 S [ C9 H8 N5 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C9 H8 N5 O2 S + 250.0398 12.605533 23.81 (251.0471, 7491.54)(501.0864, 8661.01)(502.0881, 4085.4)(503.0847, 3519.29) FindByMolecularFeature C9 H8 N5 O2 S 15
Callytriol C -10.9184 Callytriol C [ C23 H24 O3, overall=83.40, db=83.40, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C -10.9184 - 394.1775 10.9184 83.4 C17005 (393.1702, 6133.37)(394.1743, 1651.27)(395.1726, 682.45) FindByMolecularFeature C23 H24 O3 15
Callytriol C -10.988733 Callytriol C [ C23 H24 O3, overall=78.81, db=78.81, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C -10.988733 - 394.1776 10.988733 78.81 C17005 (393.17, 5082.72)(394.174, 1087.04) FindByMolecularFeature C23 H24 O3 15
Capillartemisin B Capillartemisin B [ C19 H24 O4, overall=77.45, db=77.45, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ] 85819-51-8 Capillartemisin B + 316.1662 9.4742 77.45 C17795 (339.1561, 5252.81)(317.1732, 13150.02)(318.1765, 2875.9) FindByMolecularFeature C19 H24 O4 15
Capsi-amide Capsi-amide [ C17 H35 N O, overall=81.16, db=81.16, CAS ID=64317-66-4, KEGG ID=C17515, METLIN ID=71748 ] 64317-66-4 Capsi-amide + 269.2724 12.3259325 81.16 C17515 (270.2799, 14662.69)(271.2832, 2203.53) FindByMolecularFeature C17 H35 N O 15
CAY10589 CAY10589 [ C25 H28 Cl N3 O2 S, overall=80.40, db=80.40, CAS ID=1077626-52-8, METLIN ID=45473 ] 1077626-52-8 CAY10589 - 469.1569 3.3279998 80.4 (468.1496, 43895.21)(469.1526, 9012.44)(470.1471, 18270.54)(471.1496, 4327.07)(472.1462, 1809.58) FindByMolecularFeature C25 H28 Cl N3 O2 S 15
cholesteryl beta-D-glucoside cholesteryl beta-D-glucoside [ C33 H56 O6, overall=73.11, db=73.11, Lipid ID=LMST01010173, KEGG ID=C03855, METLIN ID=57618 ] cholesteryl beta-D-glucoside + 548.4094 14.480599 73.11 C03855 (549.4147, 8251.72)(550.4188, 2290.67) FindByMolecularFeature C33 H56 O6 15 LMST01010173
cis-Caryophyllene +10.393535 cis-Caryophyllene [ C14 H22, overall=86.05, db=86.05, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.393535 + 208.1834 10.393535 86.05 (191.18, 43650.41)(192.1833, 6577.72)(209.1907, 23811.35)(210.1942, 4284.07) FindByMolecularFeature C14 H22 15
cis-Caryophyllene +10.4766 cis-Caryophyllene [ C14 H22, overall=96.54, db=96.54, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.4766 + 208.1834 10.4766 96.54 (191.1801, 88464.7)(192.1838, 13710.22)(193.1907, 1407.52)(209.1906, 20847.96)(210.1938, 3969.68) FindByMolecularFeature C14 H22 15
Cys Val Gly Cys Val Gly [ C10 H19 N3 O4 S, overall=58.36, db=58.36, METLIN ID=19930 ] Cys Val Gly + 277.1069 4.1838665 58.36 (260.1036, 5579.93)(300.0965, 12858.97)(301.1051, 1864.01)(278.1149, 6218.76)(279.1204, 1335.84)(295.1426, 6674.15)(296.1524, 1129.68)(297.141, 2122.57) FindByMolecularFeature C10 H19 N3 O4 S 15
Derricin +5.4273334 Derricin [ C21 H22 O3, overall=68.94, db=68.94, Lipid ID=LMPK12120009, METLIN ID=51815 ] Derricin +5.4273334 + 322.1533 5.4273334 68.94 (345.1425, 29051.18)(346.1465, 5994.8)(347.1514, 1334.07)(667.2955, 26562.41)(668.2979, 9578.95)(669.3061, 5986.89)(323.1607, 116145.64)(324.1639, 22095.53)(325.1696, 4751.78)(645.3133, 4243.68)(646.3158, 1555.49) FindByMolecularFeature C21 H22 O3 15 LMPK12120009
Dihydrolevobunolol Dihydrolevobunolol [ C17 H27 N O3, overall=99.25, db=99.25, CAS ID=, METLIN ID=939 ] Dihydrolevobunolol + 293.1995 8.760601 99.25 (316.1887, 128577.18)(317.1919, 25377.92)(318.1955, 3700.41)(609.3867, 13893.03)(610.3907, 6117.04)(611.3937, 1446.58) FindByMolecularFeature C17 H27 N O3 15
Dinoterb -11.046 Dinoterb [ C10 H12 N2 O5, overall=98.70, db=98.70, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ] 1420-07-1 Dinoterb -11.046 - 240.0742 11.046 98.7 C18671 (239.067, 69031.15)(240.0707, 8636.27)(241.0734, 1424.21) FindByMolecularFeature C10 H12 N2 O5 15
Divinylchlorophyll a Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=74.39, db=74.39, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ] Divinylchlorophyll a + 907.5445 12.432 74.39 C11850 (908.5521, 10918.89)(909.5558, 6566.7)(910.559, 2266.03) FindByMolecularFeature C55 H70 Mg N4 O5 15
DMPO DMPO [ C6 H11 N O, overall=99.51, db=99.51, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO + 113.0842 1.2604668 99.51 (136.076, 39195.81)(137.0792, 3854.32)(114.0915, 293840.8)(115.0947, 18886.45)(116.1004, 1998.78)(131.118, 1173471.4)(132.1213, 84483.42)(133.1233, 5325.25) FindByMolecularFeature C6 H11 N O 15
D-Xylulose D-Xylulose [ C5 H10 O5, overall=97.46, db=97.46, CAS ID=551-84-8, KEGG ID=C00310, METLIN ID=63099 ] 551-84-8 D-Xylulose + 150.0534 1.0047333 97.46 C00310 (173.0427, 273733.84)(174.046, 17195.19)(175.0469, 3683.17)(323.0949, 22375.05)(324.0983, 2822.34)(168.0852, 32621.84)(169.0901, 2537.22)(170.0777, 2246.04) FindByMolecularFeature C5 H10 O5 15
Ferimzone Ferimzone [ C15 H18 N4, overall=80.39, db=80.39, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ] 89269-64-7 Ferimzone + 254.1523 9.024868 80.39 C18579 (237.1464, 1803.11)(277.1418, 7012.1)(278.146, 1429.7)(255.1597, 7817.82)(256.1686, 1764.61)(272.1864, 8721.24)(273.19, 1997.97) FindByMolecularFeature C15 H18 N4 15
Fusicoccin A Fusicoccin A [ C36 H58 O12, overall=67.49, db=67.49, METLIN ID=53693 ] Fusicoccin A + 699.4203 10.3006 67.49 (700.4262, 5399.02)(701.4279, 2222.44) FindByMolecularFeature C36 H58 O12 15
HC Yellow No. 4 -3.4049997 HC Yellow No. 4 [ C10 H14 N2 O5, overall=99.58, db=99.58, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ] 59820-43-8 HC Yellow No. 4 -3.4049997 - 242.0897 3.4049997 99.58 C19431 (241.0829, 48297.88)(242.0861, 5468.15)(243.0889, 1131.15)(287.0879, 41269.49)(288.0911, 4986.64)(289.0929, 1352.88) FindByMolecularFeature C10 H14 N2 O5 15
Isopropenylacetic acid Isopropenylacetic acid [ C5 H8 O2, overall=87.29, db=87.29, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid + 100.0525 11.009533 87.29 (83.0489, 11538.66)(223.0955, 1232.87)(101.0598, 77354.31)(102.0634, 5214.47) FindByMolecularFeature C5 H8 O2 15 LMFA01020110
Ivermectin B1a Ivermectin B1a [ C48 H74 O14, overall=92.64, db=92.64, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a + 437.254 11.6830015 92.64 C07970 (455.2878, 3360.08)(892.5421, 11370.99)(893.5449, 6642.17)(894.5494, 2553.12) FindByMolecularFeature C48 H74 O14 15
L-Alanine, N-propyl- L-Alanine, N-propyl- [ C6 H13 N O2, overall=98.52, db=98.52, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- + 131.0949 1.0376667 98.52 (154.0846, 23039.88)(285.1789, 14921.39)(286.1817, 2980.13)(132.1023, 700716.1)(133.1056, 51369.06)(134.1123, 5245.22)(263.1973, 85762.48)(264.2004, 11819.01) FindByMolecularFeature C6 H13 N O2 15
L-Alanine, N-propyl- +2.2664669 L-Alanine, N-propyl- [ C6 H13 N O2, overall=97.77, db=97.77, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +2.2664669 + 131.0949 2.2664669 97.77 (154.0845, 5594.0)(132.1024, 408675.62)(133.1054, 32923.84)(134.1151, 1901.07)(263.1984, 1390.98) FindByMolecularFeature C6 H13 N O2 15
L-Histidine L-Histidine [ C6 H9 N3 O2, overall=94.92, db=94.92, CAS ID=71-00-1, KEGG ID=C00135, METLIN ID=21, HMP ID=HMDB00177 ] 71-00-1 L-Histidine + 155.0699 0.9126667 94.92 C00135 (156.0771, 168164.2)(157.0803, 12802.24)(158.0892, 3347.27) FindByMolecularFeature C6 H9 N3 O2 15 HMDB00177
Lyngbyatoxin Lyngbyatoxin [ C27 H39 N3 O2, overall=47.32, db=47.32, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ] 70497-14-2 Lyngbyatoxin + 459.2863 6.8212667 47.32 C15720 (460.2935, 5954.59)(461.2943, 2177.43)(462.2886, 1676.73) FindByMolecularFeature C27 H39 N3 O2 15
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -9.661733 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=91.92, db=91.92, METLIN ID=35518 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate -9.661733 - 310.1772 9.661733 91.92 (309.1699, 16506.48)(310.1734, 3125.7)(311.1735, 1048.82) FindByMolecularFeature C17 H26 O5 15
MG(16:1(9Z)/0:0/0:0) MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=70.29, db=70.29, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) - 328.2604 12.8178 70.29 (327.2527, 5080.01)(328.2555, 1385.96) FindByMolecularFeature C19 H36 O4 15 HMDB11565
MG(22:1(13Z)/0:0/0:0) MG(22:1(13Z)/0:0/0:0) [ C25 H48 O4, overall=79.61, db=79.61, METLIN ID=62364, HMP ID=HMDB11582 ] MG(22:1(13Z)/0:0/0:0) + 429.3815 12.895802 79.61 (430.3886, 12409.59)(431.3923, 3826.24) FindByMolecularFeature C25 H48 O4 15 HMDB11582
MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd [ C27 H38 O2, overall=20.49, db=20.49, Lipid ID=LMST03020091, METLIN ID=42031 ] MID42031:25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 25-hydroxy-16,17,23,23,24,24-hexadehyd - 394.2834 13.720666 20.49 (393.2761, 24784.16)(394.2793, 6940.11)(395.2743, 9022.16)(396.2769, 2358.35)(439.2813, 841.64) FindByMolecularFeature C27 H38 O2 15 LMST03020091
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=55.26, db=55.26, 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- + 787.4717 10.289134 55.26 (788.4762, 4214.67)(789.4809, 2348.64) FindByMolecularFeature C40 H66 O14 15 LMST01080059
Montanol Montanol [ C21 H36 O4, overall=53.86, db=53.86, CAS ID=71117-50-5, KEGG ID=C09137, METLIN ID=67459 ] 71117-50-5 Montanol - 352.2578 14.091 53.86 C09137 (351.2504, 4638.42)(352.2546, 838.22) FindByMolecularFeature C21 H36 O4 15
N-Acetylserine N-Acetylserine [ C5 H9 N O4, overall=95.30, db=95.30, CAS ID=16354-58-8, METLIN ID=308, HMP ID=HMDB02931 ] 16354-58-8 N-Acetylserine + 147.0537 0.9485334 95.3 (170.0426, 60320.26)(171.0463, 5075.98)(148.0609, 551939.3)(149.0641, 34887.25)(150.0734, 10341.32)(295.1154, 3733.37) FindByMolecularFeature C5 H9 N O4 15 HMDB02931
Neoilludin A Neoilludin A [ C15 H22 O6, overall=82.51, db=82.51, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A + 298.1419 6.095267 82.51 C19956 (321.1318, 21683.88)(322.1361, 3299.65)(323.1441, 1263.63)(299.1495, 11383.72)(300.1544, 2241.65)(316.1754, 2681.41) FindByMolecularFeature C15 H22 O6 15
Noruron Noruron [ C13 H22 N2 O, overall=95.14, db=95.14, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ] 18530-56-8 Noruron + 244.1542 3.3713999 95.14 C19111 (245.1616, 172709.06)(246.165, 21935.16)(247.1665, 2960.27) FindByMolecularFeature C13 H22 N2 O 15
N-stearoyl valine N-stearoyl valine [ C23 H45 N O3, overall=81.92, db=81.92, Lipid ID=LMFA08020122, METLIN ID=75504 ] N-stearoyl valine + 383.3395 13.348999 81.92 (406.3286, 8079.64)(407.3329, 2174.14)(384.3469, 7947.58)(385.3495, 2281.02) FindByMolecularFeature C23 H45 N O3 15 LMFA08020122
Ochotensine Ochotensine [ C21 H21 N O4, overall=80.29, db=80.29, CAS ID=4959-88-0, KEGG ID=C09597, METLIN ID=67834 ] 4959-88-0 Ochotensine - 411.1676 10.913133 80.29 C09597 (410.1604, 5293.25)(411.1637, 1471.74) FindByMolecularFeature C21 H21 N O4 15
Onchidal +9.473535 Onchidal [ C17 H24 O3, overall=49.92, db=49.92, CAS ID=67656-42-2, KEGG ID=C20000, METLIN ID=73485 ] 67656-42-2 Onchidal +9.473535 + 276.1749 9.473535 49.92 C20000 (299.1682, 1723.07)(277.1822, 7974.21)(278.1861, 1201.09)(279.1915, 1096.64) FindByMolecularFeature C17 H24 O3 15
Pantothenic Acid -3.6637335 Pantothenic Acid [ C9 H17 N O5, overall=99.50, db=99.50, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 Pantothenic Acid -3.6637335 - 219.1104 3.6637335 99.5 C00864 (437.2126, 23368.35)(438.2162, 4679.92)(439.2195, 1154.99)(218.1031, 131641.53)(219.1066, 13852.26)(220.1082, 1936.48) FindByMolecularFeature C9 H17 N O5 15
para-Phenylenediamine para-Phenylenediamine [ C6 H8 N2, overall=65.55, db=65.55, CAS ID=106-50-3, KEGG ID=C19499, METLIN ID=73191 ] 106-50-3 para-Phenylenediamine + 108.0672 3.4272664 65.55 C19499 (109.0742, 16719.38)(126.1011, 229388.11)(127.1034, 5673.38) FindByMolecularFeature C6 H8 N2 15
PE-NMe(18:0/18:0) PE-NMe(18:0/18:0) [ C42 H84 N O8 P, overall=44.97, db=44.97, Lipid ID=LMGP02010344, METLIN ID=40740 ] PE-NMe(18:0/18:0) + 783.5709 13.4352665 44.97 (784.5775, 4290.36)(785.5815, 2049.65) FindByMolecularFeature C42 H84 N O8 P 15 LMGP02010344
Phenyl glucuronide +4.0656 Phenyl glucuronide [ C12 H14 O7, overall=97.99, db=97.99, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide +4.0656 + 270.0747 4.0656 97.99 (253.0709, 1652.47)(293.0638, 74735.33)(294.0671, 10703.17)(295.0696, 1998.31)(563.1379, 10756.18)(564.1412, 2878.78)(271.0818, 82684.04)(272.0854, 10826.09)(273.0885, 2525.87)(288.1084, 30148.45)(289.1137, 5320.31) FindByMolecularFeature C12 H14 O7 15
PI(12:0/12:0) +11.752801 PI(12:0/12:0) [ C33 H63 O13 P, overall=57.78, db=57.78, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +11.752801 + 715.4286 11.752801 57.78 (716.4362, 4969.59)(717.4391, 2791.84) FindByMolecularFeature C33 H63 O13 P 15 LMGP06010962
PI(22:1(11Z)/0:0) +11.772334 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=58.46, db=58.46, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +11.772334 + 671.4039 11.772334 58.46 (672.4104, 5036.33)(673.4134, 2393.52) FindByMolecularFeature C31 H59 O12 P 15 LMGP06050022
p-menthane skeleton p-menthane skeleton [ C10 H20, overall=86.62, db=86.62, METLIN ID=53308 ] p-menthane skeleton + 157.1834 7.168333 86.62 (158.1908, 32600.23)(159.1939, 3652.89) FindByMolecularFeature C10 H20 15
Promacyl Promacyl [ C16 H23 N O3, overall=79.92, db=79.92, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl - 277.1671 12.077532 79.92 C18955 (276.1598, 7130.23)(277.1656, 1278.76) FindByMolecularFeature C16 H23 N O3 15
RO 40-5966 (Methylmibefradil Metabolite) RO 40-5966 (Methylmibefradil Metabolite) [ C26 H34 F N3 O, overall=74.58, db=74.58, CAS ID=116666-60-5, METLIN ID=1280 ] 116666-60-5 RO 40-5966 (Methylmibefradil Metabolite) + 445.252 4.973533 74.58 (446.259, 20051.27)(447.2629, 4677.72) FindByMolecularFeature C26 H34 F N3 O 15
Silafluofen -11.528934 Silafluofen [ C25 H29 F O2 Si, overall=71.68, db=71.68, CAS ID=105024-66-6, KEGG ID=C18412, METLIN ID=72220 ] 105024-66-6 Silafluofen -11.528934 - 408.1934 11.528934 71.68 C18412 (407.1857, 5444.74)(408.1897, 1204.06)(409.1821, 746.81) FindByMolecularFeature C25 H29 F O2 Si 15
Sophoracoumestan B Sophoracoumestan B [ C17 H10 O7, overall=60.86, db=60.86, Lipid ID=LMPK12090037, METLIN ID=48351 ] Sophoracoumestan B + 326.0446 0.8744667 60.86 (327.0518, 91076.81)(328.0557, 8939.87) FindByMolecularFeature C17 H10 O7 15 LMPK12090037
Stovaine Stovaine [ C14 H21 N O2, overall=79.16, db=79.16, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ] 644-26-8 Stovaine - 235.1572 11.747466 79.16 C14169 (234.15, 6222.46)(235.1524, 1313.46) FindByMolecularFeature C14 H21 N O2 15
Symphytine Symphytine [ C20 H31 N O6, overall=75.39, db=75.39, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ] 22571-95-5 Symphytine + 381.2128 5.8336663 75.39 C10409 (382.2203, 4004.3)(399.2476, 397433.38)(400.2501, 48360.73)(401.2519, 2203.37)(780.4583, 23169.41)(781.4611, 8494.03)(782.4657, 2489.76) FindByMolecularFeature C20 H31 N O6 15
Tetradecylamine Tetradecylamine [ C14 H31 N, overall=84.88, db=84.88, CAS ID=2016-42-4, METLIN ID=3313 ] 2016-42-4 Tetradecylamine + 213.2463 10.146266 84.88 (214.2536, 50466.25)(215.2572, 8295.86) FindByMolecularFeature C14 H31 N 15
Thyrotropin releasing hormone -10.077534 Thyrotropin releasing hormone [ C16 H22 N6 O4, overall=82.08, db=82.08, CAS ID=24305-27-9, KEGG ID=C03958, METLIN ID=44807, HMP ID=HMDB05763 ] 24305-27-9 Thyrotropin releasing hormone -10.077534 - 362.1696 10.077534 82.08 C03958 (361.1625, 4201.71)(362.1655, 973.33) FindByMolecularFeature C16 H22 N6 O4 15 HMDB05763
Trinexapac-ethyl Trinexapac-ethyl [ C13 H16 O5, overall=55.76, db=55.76, CAS ID=95266-40-3, KEGG ID=C18541, METLIN ID=72347 ] 95266-40-3 Trinexapac-ethyl - 252.0993 8.671267 55.76 C18541 (251.0921, 11789.55)(252.0984, 3487.3) FindByMolecularFeature C13 H16 O5 15
Val Lys +1.094 Val Lys [ C11 H23 N3 O3, overall=98.10, db=98.10, METLIN ID=23854 ] Val Lys +1.094 + 245.175 1.094 98.1 (268.1626, 3038.85)(246.1818, 1047095.25)(247.1851, 138694.16)(248.1869, 13623.64) FindByMolecularFeature C11 H23 N3 O3 15
(6S)-dehydrovomifoliol -8.570214 (6S)-dehydrovomifoliol [ C13 H18 O3, overall=84.18, db=84.18, KEGG ID=C02533, METLIN ID=53371 ] (6S)-dehydrovomifoliol -8.570214 - 222.1251 8.570214 84.18 C02533 (221.1178, 7184.32)(222.1209, 1179.91) FindByMolecularFeature C13 H18 O3 14
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=36.76, db=36.76, KEGG ID=C12263, METLIN ID=69405 ] 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene + 220.1107 9.471572 36.76 C12263 (203.1083, 5773.54)(221.1177, 5649.91)(238.1447, 2630.6) FindByMolecularFeature C13 H16 O3 14
10-keto stearic acid 10-keto stearic acid [ C18 H34 O3, overall=84.58, db=84.58, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid + 298.2512 12.199072 84.58 (281.2482, 6231.37)(282.2514, 2433.2)(321.2401, 15111.69)(322.2445, 2991.65)(299.2585, 7745.75)(300.2602, 2870.29)(316.2828, 1500.7) FindByMolecularFeature C18 H34 O3 14 LMFA01060066
12,13-dihydroxy-11-methoxy-9-octadecenoic acid 12,13-dihydroxy-11-methoxy-9-octadecenoic acid [ C19 H36 O5, overall=74.17, db=74.17, Lipid ID=LMFA01080006, METLIN ID=74817 ] 12,13-dihydroxy-11-methoxy-9-octadecenoic acid + 344.2562 11.432142 74.17 (367.2447, 5933.58)(368.2493, 1645.97)(362.2899, 2920.46) FindByMolecularFeature C19 H36 O5 14 LMFA01080006
15-hydroxy stearic acid 15-hydroxy stearic acid [ C18 H36 O3, overall=82.93, db=82.93, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid - 300.2656 12.017428 82.93 (299.2582, 4861.37)(300.262, 977.82) FindByMolecularFeature C18 H36 O3 14 LMFA01050067
18-hydroxy-9R,10S-epoxy-stearic acid 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=99.03, db=99.03, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid + 314.2457 10.3962145 99.03 (337.2351, 57675.85)(338.2378, 12103.32)(339.2459, 2069.57)(332.28, 178786.11)(333.2832, 37833.98)(334.2869, 5389.96) FindByMolecularFeature C18 H34 O4 14 LMFA02000003
18-hydroxy-9R,10S-epoxy-stearic acid +10.478 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=98.59, db=98.59, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +10.478 + 314.2459 10.478 98.59 (337.2351, 76118.85)(338.2382, 15687.34)(339.2459, 1452.45)(332.2802, 237342.0)(333.2832, 48247.51)(334.286, 7121.7) FindByMolecularFeature C18 H34 O4 14 LMFA02000003
19-hydroxy-Resolvin E1 +11.994784 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=43.72, db=43.72, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 +11.994784 + 366.2042 11.994784 43.72 (389.1928, 3655.0)(367.2127, 4696.15)(384.2372, 2429.42) FindByMolecularFeature C20 H30 O6 14 LMFA03070045
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=59.57, db=59.57, KEGG ID=C15050, METLIN ID=70544 ] 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate - 380.1618 10.368071 59.57 C15050 (379.1546, 5383.98)(380.159, 660.12)(381.1495, 554.87) FindByMolecularFeature C23 H24 O5 14
233.8322@0.90128565 233.8322@0.90128565 + 233.8322 0.90128565 (256.8211, 203639.42)(490.6514, 57526.73) FindByMolecularFeature 14
2'-Deoxymugineic acid +1.2750714 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=98.06, db=98.06, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid +1.2750714 + 304.1273 1.2750714 98.06 C15485 (287.1249, 2350.06)(305.135, 296204.1)(306.1381, 42357.09)(307.142, 7545.64)(308.1441, 910.61) FindByMolecularFeature C12 H20 N2 O7 14
2-oxo-octadecanoic acid 2-oxo-octadecanoic acid [ C18 H34 O3, overall=77.82, db=77.82, KEGG ID=C00869, METLIN ID=35809 ] 2-oxo-octadecanoic acid - 298.2495 11.673072 77.82 C00869 (297.2426, 6100.7)(298.2471, 1494.0) FindByMolecularFeature C18 H34 O3 14
2-Phenylbutyrolactone +8.422928 2-Phenylbutyrolactone [ C10 H10 O2, overall=85.34, db=85.34, CAS ID=6836-98-2, METLIN ID=1824 ] 6836-98-2 2-Phenylbutyrolactone +8.422928 + 162.0686 8.422928 85.34 (163.076, 22598.73)(164.0795, 2419.61) FindByMolecularFeature C10 H10 O2 14
3-(6'-Methylthio)hexylmalic acid 3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=81.49, db=81.49, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ] 3-(6'-Methylthio)hexylmalic acid + 264.1051 1.1977142 81.49 C17227 (265.1125, 168117.55)(266.1158, 26193.26)(267.1129, 9125.04)(268.1176, 1238.32) FindByMolecularFeature C11 H20 O5 S 14
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.8762865 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=93.42, db=93.42, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.8762865 - 390.2756 9.8762865 93.42 C11637 (779.546, 7873.93)(780.5484, 4212.55)(781.5512, 1424.31)(389.2683, 43193.46)(390.2712, 11384.47)(391.2749, 2251.53)(435.2735, 22293.0)(436.2768, 6140.49)(437.2802, 1069.64) FindByMolecularFeature C24 H38 O4 14
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +10.012644 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=99.57, db=99.57, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +10.012644 + 388.2612 10.012644 99.57 (371.2585, 22432.47)(372.2613, 6120.5)(411.251, 226947.44)(412.2543, 60517.96)(413.2575, 9752.31)(414.2645, 979.16)(799.5134, 717694.6)(800.5177, 382281.06)(801.5196, 114653.84)(802.522, 24620.55)(803.5249, 3836.65)(389.2693, 297525.03)(390.2723, 77507.9)(391.2762, 12702.05)(392.2801, 1424.86)(406.2954, 734604.1)(407.2986, 207790.58)(408.3014, 34335.43)(409.3024, 3404.09) FindByMolecularFeature C24 H36 O4 14
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.894357 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.03, db=99.03, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.894357 + 372.2665 9.894357 99.03 (355.2635, 95713.27)(356.2668, 27159.36)(357.2702, 4026.74)(373.2742, 165183.34)(374.2775, 41702.61)(375.2804, 7125.61) FindByMolecularFeature C24 H36 O3 14
3-Acetamidopropanal +1.3972857 3-Acetamidopropanal [ C5 H9 N O2, overall=87.51, db=87.51, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +1.3972857 + 115.0633 1.3972857 87.51 C18170 (253.1181, 3699.48)(116.0708, 304559.78)(117.0739, 20058.74)(231.1349, 45763.43)(232.1315, 6716.07)(233.1428, 3177.88) FindByMolecularFeature C5 H9 N O2 14
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone [ C5 H3 Cl3 O3, overall=61.92, db=61.92, CAS ID=77439-76-0, KEGG ID=C19205, METLIN ID=72929 ] 77439-76-0 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone + 193.9347 0.88499993 61.92 C19205 (216.9236, 447367.78)(217.9266, 10758.42)(218.9206, 140571.72)(219.9239, 3215.52)(410.8556, 41159.18)(411.8588, 2228.64)(412.8538, 26782.92)(413.8633, 1224.06) FindByMolecularFeature C5 H3 Cl3 O3 14
3-hydroxy-dodecanedioic acid +7.8010716 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=78.91, db=78.91, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +7.8010716 + 246.1476 7.8010716 78.91 (229.1443, 4327.01)(269.1367, 15776.93)(270.1405, 2784.15)(247.1545, 15070.11)(248.1581, 2892.79)(249.1503, 650.09)(264.1814, 8585.71)(265.1817, 1526.32)(266.1809, 4092.63) FindByMolecularFeature C12 H22 O5 14 HMDB00413 LMFA01170089
3-methyl-tetradecanedioic acid 3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=45.67, db=45.67, Lipid ID=LMFA01170019, METLIN ID=74909 ] 3-methyl-tetradecanedioic acid + 272.1996 12.228642 45.67 (295.1887, 3922.65)(273.2073, 3518.87)(274.2106, 1836.8) FindByMolecularFeature C15 H28 O4 14 LMFA01170019
4E,9Z-Tetradecadienal +10.207429 4E,9Z-Tetradecadienal [ C14 H24 O, overall=81.97, db=81.97, Lipid ID=LMFA06000174, METLIN ID=46464 ] 4E,9Z-Tetradecadienal +10.207429 + 208.1834 10.207429 81.97 (191.1799, 24112.23)(192.1833, 3540.46)(209.1907, 36409.15)(210.1936, 6847.32)(226.2165, 1708.44) FindByMolecularFeature C14 H24 O 14 LMFA06000174
4-keto palmitic acid +11.509143 4-keto palmitic acid [ C16 H30 O3, overall=60.39, db=60.39, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +11.509143 + 270.2204 11.509143 60.39 (253.2164, 3641.8)(254.2188, 1290.38)(293.2089, 14576.79)(294.2113, 5276.46)(271.227, 9282.46)(272.229, 2310.03)(288.2535, 2532.02) FindByMolecularFeature C16 H30 O3 14 LMFA01060052
4-Methyl-5-nitrocatechol 4-Methyl-5-nitrocatechol [ C7 H7 N O4, overall=55.83, db=55.83, CAS ID=68906-21-8, KEGG ID=C18315, METLIN ID=72150 ] 68906-21-8 4-Methyl-5-nitrocatechol - 169.0348 0.93514293 55.83 C18315 (337.0629, 2643.45)(168.0277, 19796.92)(169.0288, 958.64)(214.0335, 8181.75) FindByMolecularFeature C7 H7 N O4 14
4-Methyl-5-nitrocatechol +0.94100004 4-Methyl-5-nitrocatechol [ C7 H7 N O4, overall=64.00, db=64.00, CAS ID=68906-21-8, KEGG ID=C18315, METLIN ID=72150 ] 68906-21-8 4-Methyl-5-nitrocatechol +0.94100004 + 169.0355 0.94100004 64 C18315 (152.032, 8278.49)(192.0244, 22666.25)(193.027, 1707.09)(170.0424, 77997.48)(171.0461, 5116.23) FindByMolecularFeature C7 H7 N O4 14
4Z-tetradecenoic acid 4Z-tetradecenoic acid [ C14 H26 O2, overall=72.62, db=72.62, METLIN ID=34912 ] 4Z-tetradecenoic acid + 226.194 10.14007 72.62 (249.1834, 13616.27)(250.1861, 3122.85)(227.2014, 2036.85)(244.2276, 13172.33)(245.2306, 2420.78) FindByMolecularFeature C14 H26 O2 14
5-Fluoromuconolactone 5-Fluoromuconolactone [ C6 H5 F O4, overall=86.53, db=86.53, KEGG ID=C16477, METLIN ID=71218 ] 5-Fluoromuconolactone - 160.0158 0.9615714 86.53 C16477 (319.0247, 3379.2)(320.0268, 793.71)(321.0216, 637.78)(159.0055, 63905.73)(160.0133, 1970.55)(219.0281, 15957.38)(220.0298, 6808.31)(221.0262, 7250.82)(205.0142, 146844.16)(206.0188, 5904.83)(207.0181, 3905.75) FindByMolecularFeature C6 H5 F O4 14
5-trans U-44069 +12.827286 5-trans U-44069 [ C21 H34 O4, overall=53.51, db=53.51, METLIN ID=45679 ] 5-trans U-44069 +12.827286 + 350.243 12.827286 53.51 (373.2351, 2132.56)(351.2501, 6402.51)(352.2523, 1633.87)(353.2454, 552.4) FindByMolecularFeature C21 H34 O4 14
675.5181@0.8919285 675.5181@0.8919285 - 675.5181 0.8919285 (1350.0183, 1274.04)(674.5112, 8143.37)(675.5111, 2648.84)(676.5079, 16208.09)(677.5065, 6794.43)(678.5051, 18282.9)(679.505, 5308.77)(680.5023, 12557.82)(681.5039, 2344.87)(682.5012, 5906.12) FindByMolecularFeature 14
6-Hydroxyluteolin 6-glucoside-3'-rhamnoside 6-Hydroxyluteolin 6-glucoside-3'-rhamnoside [ C27 H30 O16, overall=51.24, db=51.24, Lipid ID=LMPK12111188, METLIN ID=49613 ] 6-Hydroxyluteolin 6-glucoside-3'-rhamnoside + 610.1493 10.430715 51.24 (633.1396, 4703.95)(634.1415, 1585.93)(628.1825, 8845.56)(629.187, 2612.56) FindByMolecularFeature C27 H30 O16 14 LMPK12111188
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate +4.202357 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=46.98, db=46.98, KEGG ID=C04584, METLIN ID=66215 ] 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate +4.202357 + 151.0273 4.202357 46.98 C04584 (152.0344, 9915.53)(169.0611, 11646.7) FindByMolecularFeature C7 H5 N O3 14
Ala Ile Arg Ala Ile Arg [ C15 H30 N6 O4, overall=37.10, db=37.10, METLIN ID=16889 ] Ala Ile Arg + 375.256 12.842285 37.1 (376.2634, 5202.51)(377.266, 2218.45) FindByMolecularFeature C15 H30 N6 O4 14
Alteichin Alteichin [ C20 H14 O6, overall=64.55, db=64.55, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ] 88899-62-1 Alteichin - 350.0776 1.6125001 64.55 C10295 (349.0699, 28232.36)(350.0723, 4115.63)(351.08, 3159.13)(352.0768, 511.75) FindByMolecularFeature C20 H14 O6 14
Anhalonidine Anhalonidine [ C12 H17 N O3, overall=94.54, db=94.54, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine + 245.1022 1.1636428 94.54 C16704 (246.1094, 234107.45)(247.1133, 25977.41)(248.1148, 7182.91) FindByMolecularFeature C12 H17 N O3 14
b-D-Galactopyranose b-D-Galactopyranose [ C6 H12 O6, overall=96.31, db=96.31, CAS ID=7296-64-2, KEGG ID=C17207, METLIN ID=3754 ] 7296-64-2 b-D-Galactopyranose + 197.0899 0.954 96.31 C17207 (180.0868, 69806.98)(181.0899, 5025.64)(198.0978, 391665.22)(199.1019, 31599.76)(200.1021, 8128.4) FindByMolecularFeature C6 H12 O6 14
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.5495715 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=83.75, db=83.75, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.5495715 + 608.3209 7.5495715 83.75 (631.3093, 2979.08)(632.3119, 1447.04)(609.3281, 23834.64)(610.3316, 9879.3)(611.346, 3241.69) FindByMolecularFeature C33 H44 N4 O7 14
Bullatacinone Bullatacinone [ C37 H66 O7, overall=57.98, db=57.98, CAS ID=123012-00-0, KEGG ID=C08470, METLIN ID=67001 ] 123012-00-0 Bullatacinone + 644.4598 13.599572 57.98 C08470 (645.4667, 5551.13)(646.4706, 1832.45) FindByMolecularFeature C37 H66 O7 14
C10 H16 N4 [ C10 H16 N4, overall=23.73, db=0.00, mfg=47.47 ] C10 H16 N4 + 192.1364 4.917357 23.73 (215.1269, 2183.36)(193.1438, 12050.09)(210.1696, 4265.39) FindByMolecularFeature C10 H16 N4 14
C10 H2 O13 S [ C10 H2 O13 S, overall=33.99, db=0.00, mfg=67.99 ] C10 H2 O13 S + 361.9191 0.8787142 33.99 (384.9094, 2034.86)(362.9265, 66495.66)(363.9299, 3290.03)(364.9427, 2219.06)(724.853, 5732.06) FindByMolecularFeature C10 H2 O13 S 14
C11 H2 Cl2 N O S2 [ C11 H2 Cl2 N O S2, overall=43.67, db=0.00, mfg=87.34 ] C11 H2 Cl2 N O S2 - 297.897 0.87749994 43.67 (594.792, 1149.57)(296.8898, 71795.36)(297.8839, 10453.2)(298.8867, 48336.45)(299.8805, 7596.22)(300.8835, 10083.17) FindByMolecularFeature C11 H2 Cl2 N O S2 14
C13 H Cl O6 S2 [ C13 H Cl O6 S2, overall=41.77, db=0.00, mfg=83.53 ] C13 H Cl O6 S2 + 351.8907 0.88199997 41.77 (352.8975, 79326.51)(353.9013, 4672.28)(354.8947, 27806.67)(704.7938, 6617.87) FindByMolecularFeature C13 H Cl O6 S2 14
C13 H25 N5 O2 S [ C13 H25 N5 O2 S, overall=42.34, db=0.00, mfg=84.68 ] C13 H25 N5 O2 S + 315.1738 5.5141435 42.34 (653.3334, 1839.8)(316.1812, 10444.3)(333.2079, 165228.77)(334.2113, 14488.93)(648.3795, 40446.95)(649.3826, 13697.29)(650.3849, 3523.83)(631.3532, 2382.99) FindByMolecularFeature C13 H25 N5 O2 S 14
C13 H28 O4 [ C13 H28 O4, overall=23.65, db=0.00, mfg=47.30 ] C13 H28 O4 + 248.1991 9.259572 23.65 (271.1922, 1463.22)(249.2064, 7143.01)(250.2094, 1533.08)(251.194, 1436.59)(266.2323, 2174.86) FindByMolecularFeature C13 H28 O4 14
C14 H2 N S4 [ C14 H2 N S4, overall=42.70, db=0.00, mfg=85.39 ] C14 H2 N S4 + 311.9093 0.92164284 42.7 (334.898, 13180.7)(335.8982, 2708.0)(336.8927, 2568.98)(329.9433, 29142.27)(330.9431, 6552.39)(331.9406, 5126.78) FindByMolecularFeature C14 H2 N S4 14
C15 H26 N4 O4 [ C15 H26 N4 O4, overall=49.33, db=0.00, mfg=98.65 ] C15 H26 N4 O4 + 326.1944 4.5865006 49.33 (349.1859, 1166.08)(327.2014, 37424.98)(328.2059, 6538.35)(344.2289, 370776.97)(345.2316, 62221.41)(346.2331, 10238.62)(347.235, 1191.89) FindByMolecularFeature C15 H26 N4 O4 14
C17 H37 N [ C17 H37 N, overall=41.20, db=0.00, mfg=82.39 ] C17 H37 N + 255.2932 10.230927 41.2 (256.3008, 15755.44)(257.3036, 3379.85) FindByMolecularFeature C17 H37 N 14
C17 H37 N11 [ C17 H37 N11, overall=39.59, db=0.00, mfg=79.18 ] C17 H37 N11 + 395.3246 11.766929 39.59 (396.331, 7606.79)(397.3319, 2102.73) FindByMolecularFeature C17 H37 N11 14
C19 H Cl N2 O16 S [ C19 H Cl N2 O16 S, overall=38.64, db=0.00, mfg=77.28 ] C19 H Cl N2 O16 S - 579.8741 0.87000006 38.64 (578.8672, 38475.36)(579.8698, 3545.25)(580.8658, 12593.05) FindByMolecularFeature C19 H Cl N2 O16 S 14
C21 H52 N16 O4 [ C21 H52 N16 O4, overall=40.19, db=0.00, mfg=80.37 ] C21 H52 N16 O4 + 592.4351 14.436998 40.19 (593.4422, 10140.25)(594.4456, 2811.83) FindByMolecularFeature C21 H52 N16 O4 14
C22 H50 N23 [ C22 H50 N23, overall=39.76, db=0.00, mfg=79.51 ] C22 H50 N23 + 636.4613 14.397285 39.76 (637.469, 7991.52)(638.4727, 2527.29) FindByMolecularFeature C22 H50 N23 14
C23 H40 Cl2 N6 O2 S [ C23 H40 Cl2 N6 O2 S, overall=23.80, db=0.00, mfg=47.61 ] C23 H40 Cl2 N6 O2 S + 534.231 8.494499 23.8 (557.2202, 2734.85)(552.2648, 3507.65) FindByMolecularFeature C23 H40 Cl2 N6 O2 S 14
C23 H47 N8 O2 +12.606644 [ C23 H47 N8 O2, overall=40.27, db=0.00, mfg=80.55 ] C23 H47 N8 O2 +12.606644 + 467.3823 12.606644 40.27 (468.3896, 17728.45)(469.3933, 5421.86) FindByMolecularFeature C23 H47 N8 O2 14
C24 H41 N8 O [ C24 H41 N8 O, overall=49.59, db=0.00, mfg=99.17 ] C24 H41 N8 O + 457.3403 12.282644 49.59 (458.3478, 32702.81)(459.3507, 9811.32)(460.3544, 1846.8) FindByMolecularFeature C24 H41 N8 O 14
C24 H49 N3 O4 [ C24 H49 N3 O4, overall=49.40, db=0.00, mfg=98.80 ] C24 H49 N3 O4 + 443.3722 13.198213 49.4 (444.3792, 39382.6)(445.3818, 10919.01)(446.3851, 2125.73) FindByMolecularFeature C24 H49 N3 O4 14
C25 H30 Cl N3 O2 [ C25 H30 Cl N3 O2, overall=23.81, db=0.00, mfg=47.62 ] C25 H30 Cl N3 O2 + 439.2041 10.13343 23.81 (440.2099, 5520.05)(457.2386, 10788.25) FindByMolecularFeature C25 H30 Cl N3 O2 14
C27 H51 N5 O10 [ C27 H51 N5 O10, overall=45.07, db=0.00, mfg=90.13 ] C27 H51 N5 O10 + 605.3636 6.096 45.07 (606.3713, 295913.88)(607.3742, 72538.76)(608.3773, 6938.84) FindByMolecularFeature C27 H51 N5 O10 14
C28 H60 N O10 [ C28 H60 N O10, overall=37.40, db=0.00, mfg=74.81 ] C28 H60 N O10 + 570.4228 14.459571 37.4 (571.4293, 8582.74)(572.434, 2266.61) FindByMolecularFeature C28 H60 N O10 14
C29 H55 N O8 [ C29 H55 N O8, overall=47.53, db=0.00, mfg=95.06 ] C29 H55 N O8 + 545.3925 12.258787 47.53 (546.4003, 12593.29)(547.4035, 4495.67)(548.407, 1435.87) FindByMolecularFeature C29 H55 N O8 14
C3 H2 N2 O7 [ C3 H2 N2 O7, overall=42.91, db=0.00, mfg=85.82 ] C3 H2 N2 O7 - 177.9863 0.808 42.91 (176.9794, 13996.44)(222.9847, 15752.02)(223.9867, 915.39) FindByMolecularFeature C3 H2 N2 O7 14
C3 H6 N2 O S2 [ C3 H6 N2 O S2, overall=38.07, db=0.00, mfg=76.15 ] C3 H6 N2 O S2 + 149.9909 0.8796428 38.07 (172.9801, 88075.67)(173.9833, 2720.12)(174.9838, 1586.27)(322.9703, 16902.27) FindByMolecularFeature C3 H6 N2 O S2 14
C31 H49 N16 O3 [ C31 H49 N16 O3, overall=46.90, db=0.00, mfg=93.81 ] C31 H49 N16 O3 + 693.4161 6.3328567 46.9 (694.4231, 279501.84)(695.4275, 117295.13)(696.4317, 18100.0)(697.4298, 964.91) FindByMolecularFeature C31 H49 N16 O3 14
C32 H21 Cl N11 O [ C32 H21 Cl N11 O, overall=40.85, db=0.00, mfg=81.71 ] C32 H21 Cl N11 O + 610.1617 13.649644 40.85 (593.1602, 4219.18)(594.1589, 2400.06)(595.1569, 1836.5)(633.158, 13190.75)(634.1544, 6441.06)(635.1498, 5196.96)(636.1494, 1904.03)(611.1677, 5607.05)(612.1683, 3841.48)(613.1674, 2738.81)(628.1961, 248156.6)(629.1968, 143203.89)(630.195, 103859.63)(631.1946, 41492.33) FindByMolecularFeature C32 H21 Cl N11 O 14
C32 H60 N15 O3 [ C32 H60 N15 O3, overall=33.38, db=0.00, mfg=66.76 ] C32 H60 N15 O3 + 702.5012 14.350716 33.38 (703.5084, 4432.53)(704.5098, 2216.75) FindByMolecularFeature C32 H60 N15 O3 14
C33 H63 N4 O5 S4 [ C33 H63 N4 O5 S4, overall=35.57, db=0.00, mfg=71.14 ] C33 H63 N4 O5 S4 + 723.3671 12.853787 35.57 (724.3741, 8403.39)(725.3772, 3653.01)(726.3844, 3214.48) FindByMolecularFeature C33 H63 N4 O5 S4 14
C36 H21 Cl N8 O2 [ C36 H21 Cl N8 O2, overall=34.94, db=0.00, mfg=69.88 ] C36 H21 Cl N8 O2 + 632.1509 13.649144 34.94 (633.1581, 18431.02)(634.1538, 10882.98)(635.1503, 8506.9)(636.1505, 3113.11) FindByMolecularFeature C36 H21 Cl N8 O2 14
C45 H59 N8 O4 [ C45 H59 N8 O4, overall=47.22, db=0.00, mfg=94.44 ] C45 H59 N8 O4 + 775.4657 12.488571 47.22 (776.4727, 9059.45)(777.4757, 5021.99)(778.4782, 1791.85) FindByMolecularFeature C45 H59 N8 O4 14
C48 H29 Cl N [ C48 H29 Cl N, overall=41.61, db=0.00, mfg=83.21 ] C48 H29 Cl N + 654.1992 13.649501 41.61 (655.2058, 12449.33)(656.2064, 8085.79)(657.2056, 6639.36)(658.2057, 2045.68) FindByMolecularFeature C48 H29 Cl N 14
C49 H76 N4 O4 [ C49 H76 N4 O4, overall=49.68, db=0.00, mfg=99.37 ] C49 H76 N4 O4 + 784.586 10.608927 49.68 (807.5759, 997691.4)(808.5802, 521922.5)(809.5824, 159128.0)(810.5854, 34181.59)(785.5935, 524581.1)(786.5966, 296406.38)(787.599, 83513.5)(788.6014, 17854.5)(789.6045, 3250.87) FindByMolecularFeature C49 H76 N4 O4 14
C6 H Cl3 N O4 S [ C6 H Cl3 N O4 S, overall=45.50, db=0.00, mfg=91.00 ] C6 H Cl3 N O4 S - 287.8682 0.8813572 45.5 (286.8609, 61155.84)(287.8646, 1774.77)(288.858, 62590.66)(289.8615, 1705.62)(290.8554, 21423.98) FindByMolecularFeature C6 H Cl3 N O4 S 14
C6 H14 O3 +3.947071 [ C6 H14 O3, overall=42.04, db=0.00, mfg=84.08 ] C6 H14 O3 +3.947071 + 134.0949 3.947071 42.04 (157.085, 12343.17)(158.085, 2913.82)(135.1018, 16201.23)(152.1282, 16234.8)(153.1318, 1645.56) FindByMolecularFeature C6 H14 O3 14
C7 H8 Cl2 O2 S4 [ C7 H8 Cl2 O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C7 H8 Cl2 O2 S4 + 321.8765 0.8860715 23.81 (344.8654, 31672.01)(666.738, 9043.54)(322.8857, 1724.28) FindByMolecularFeature C7 H8 Cl2 O2 S4 14
C8 H4 O2 [ C8 H4 O2, overall=41.64, db=0.00, mfg=83.27 ] C8 H4 O2 - 132.021 0.9615715 41.64 (263.0347, 17674.1)(264.0389, 1317.65)(265.0348, 1265.86)(131.0138, 28064.1)(132.0204, 660.13)(133.0152, 808.9)(177.0198, 984.96)(113.0022, 1884.29) FindByMolecularFeature C8 H4 O2 14
C8 H4 O3 +11.937571 [ C8 H4 O3, overall=41.91, db=0.00, mfg=83.81 ] C8 H4 O3 +11.937571 + 148.0166 11.937571 41.91 (149.0239, 45273.91)(150.0282, 3515.32) FindByMolecularFeature C8 H4 O3 14
C9 H20 O4 [ C9 H20 O4, overall=23.81, db=0.00, mfg=47.61 ] C9 H20 O4 + 192.1367 5.009429 23.81 (215.1286, 3157.55)(193.1434, 16968.56)(210.1702, 4949.83) FindByMolecularFeature C9 H20 O4 14
C9 H29 N8 O7 [ C9 H29 N8 O7, overall=46.94, db=0.00, mfg=93.87 ] C9 H29 N8 O7 + 361.2157 5.9140005 46.94 (362.2233, 2684.69)(379.2495, 168671.72)(380.2526, 17362.56)(381.2432, 2516.66)(740.4636, 24603.45)(741.4673, 8428.19)(742.4696, 2829.93) FindByMolecularFeature C9 H29 N8 O7 14
Callytriol C -11.158357 Callytriol C [ C23 H24 O3, overall=72.13, db=72.13, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C -11.158357 - 394.1776 11.158357 72.13 C17005 (393.171, 4205.05)(394.1738, 1466.41) FindByMolecularFeature C23 H24 O3 14
cis-5-Tetradecenoylcarnitine cis-5-Tetradecenoylcarnitine [ C21 H40 N O4, overall=92.42, db=92.42, CAS ID=835598-21-5, METLIN ID=6437, HMP ID=HMDB02014 ] 835598-21-5 cis-5-Tetradecenoylcarnitine + 352.2615 12.298429 92.42 (375.251, 3631.24)(376.2554, 1587.32)(370.2951, 24053.31)(371.298, 6824.63)(372.3056, 1422.67) FindByMolecularFeature C21 H40 N O4 14 HMDB02014
Debromoaplysiatoxin -6.933286 Debromoaplysiatoxin [ C32 H48 O10, overall=83.02, db=83.02, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -6.933286 - 592.3246 6.933286 83.02 C05148 (1183.6445, 2914.38)(1184.6477, 2497.16)(1185.6562, 2374.16)(1186.6628, 1299.74)(1187.6705, 1020.51)(591.3172, 327454.47)(592.3204, 115101.09)(593.3301, 48614.22)(594.3346, 13013.03)(595.3382, 2767.94) FindByMolecularFeature C32 H48 O10 14
desmethylnortriptyline glucuronide -11.651071 desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.73, db=77.73, CAS ID=, METLIN ID=1613 ] desmethylnortriptyline glucuronide -11.651071 - 425.1835 11.651071 77.73 (424.1762, 3826.76)(425.1777, 1033.47) FindByMolecularFeature C24 H27 N O6 14
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.735144 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=88.70, db=88.70, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ] DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.735144 + 724.6046 13.735144 88.7 (707.6002, 4779.45)(708.6018, 1948.82)(747.5922, 177984.28)(748.595, 76767.06)(749.5972, 19981.3)(750.6002, 3638.11)(725.6085, 6444.76)(726.6125, 2660.4)(742.6388, 160170.34)(743.642, 67726.58)(744.6439, 16888.03)(745.6464, 2805.45) FindByMolecularFeature C47 H80 O5 14 LMGL02010293
Di-n-propylphthalate Di-n-propylphthalate [ C14 H18 O4, overall=63.36, db=63.36, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ] 131-16-8 Di-n-propylphthalate + 250.1215 10.993215 63.36 C14469 (273.1112, 3172.37)(251.1286, 6804.84)(252.1329, 1814.38) FindByMolecularFeature C14 H18 O4 14
Doisynoestrol Doisynoestrol [ C19 H22 O3, overall=66.53, db=66.53, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol - 298.1598 9.812428 66.53 C15453 (297.1524, 14998.96)(298.1555, 3031.68)(299.153, 1318.74) FindByMolecularFeature C19 H22 O3 14
Doisynoestrol -9.861929 Doisynoestrol [ C19 H22 O3, overall=73.23, db=73.23, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -9.861929 - 298.1597 9.861929 73.23 C15453 (297.1522, 14709.84)(298.1553, 2731.58)(299.1511, 910.47) FindByMolecularFeature C19 H22 O3 14
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.339429 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=72.01, db=72.01, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.339429 + 414.2049 10.339429 72.01 C15440 (437.1941, 8275.74)(438.1967, 2839.98)(415.2111, 5406.86)(416.2145, 2935.0) FindByMolecularFeature C24 H30 O6 14
Estradiol disulfate Estradiol disulfate [ C18 H24 O8 S2, overall=66.73, db=66.73, CAS ID=3233-70-3, METLIN ID=3561 ] 3233-70-3 Estradiol disulfate - 432.0927 3.4147856 66.73 (431.0855, 13737.91)(432.0874, 1723.48)(433.0829, 4777.89) FindByMolecularFeature C18 H24 O8 S2 14
Fagomine Fagomine [ C6 H13 N O3, overall=86.57, db=86.57, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine + 147.0898 1.0799285 86.57 C10144 (317.1702, 4264.53)(148.0972, 26110.89)(149.0999, 2053.82) FindByMolecularFeature C6 H13 N O3 14
Fluvoxamine Fluvoxamine [ C15 H21 F3 N2 O2, overall=76.98, db=76.98, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine + 318.1585 6.4587145 76.98 C07571 (341.1485, 5501.33)(342.1514, 1532.7)(343.1345, 1997.17)(659.307, 4398.38)(319.1656, 174829.19)(320.1688, 35708.57)(321.1707, 6436.02)(637.3226, 4072.22)(638.3277, 1859.11) FindByMolecularFeature C15 H21 F3 N2 O2 14
Glycyl-L-leucine Glycyl-L-leucine [ C8 H16 N2 O3, overall=84.90, db=84.90, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine + 188.1167 1.3293571 84.9 C02155 (189.1239, 80710.38)(190.1267, 9385.9) FindByMolecularFeature C8 H16 N2 O3 14 HMDB00759
Graphinone Graphinone [ C16 H24 O5, overall=97.04, db=97.04, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone + 318.1442 4.3380713 97.04 C09674 (319.1517, 157585.0)(320.1546, 27612.64)(321.1565, 8266.23) FindByMolecularFeature C16 H24 O5 14
Hexanoylglycine Hexanoylglycine [ C8 H15 N O3, overall=83.93, db=83.93, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine + 173.1058 1.3787858 83.93 (196.0986, 3340.89)(369.2028, 3551.77)(174.113, 51391.26)(175.1157, 6025.2) FindByMolecularFeature C8 H15 N O3 14 HMDB00701
Ile Lys Met -10.589643 Ile Lys Met [ C17 H34 N4 O4 S, overall=64.66, db=64.66, METLIN ID=20653 ] Ile Lys Met -10.589643 - 450.2497 10.589643 64.66 (449.2424, 26449.14)(450.2458, 7375.6)(451.2407, 9411.97)(452.2498, 2815.39) FindByMolecularFeature C17 H34 N4 O4 S 14
Ivermectin B1a +11.733 Ivermectin B1a [ C48 H74 O14, overall=93.21, db=93.21, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a +11.733 + 891.5341 11.733 93.21 C07970 (892.5413, 11374.17)(893.5455, 6764.93)(894.5465, 2260.46) FindByMolecularFeature C48 H74 O14 14
L-prolyl-L-glycine L-prolyl-L-glycine [ C7 H12 N2 O3, overall=96.18, db=96.18, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine + 172.0854 1.0258572 96.18 (195.0781, 7176.27)(196.076, 2437.32)(173.0926, 977714.94)(174.096, 89556.95)(175.1061, 10781.64) FindByMolecularFeature C7 H12 N2 O3 14 HMDB11178
methyl 9,10-epoxy-12,15-octadecadienoate methyl 9,10-epoxy-12,15-octadecadienoate [ C19 H32 O3, overall=56.40, db=56.40, Lipid ID=LMFA01070012, METLIN ID=74809 ] methyl 9,10-epoxy-12,15-octadecadienoate + 308.2355 12.304428 56.4 (331.2255, 3550.59)(332.2276, 1626.91)(326.2691, 3462.73) FindByMolecularFeature C19 H32 O3 14 LMFA01070012
MG(16:1(9Z)/0:0/0:0) +12.767072 MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=41.97, db=41.97, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) +12.767072 + 328.2601 12.767072 41.97 (351.2488, 3338.77)(352.2505, 1628.53)(346.293, 3222.34) FindByMolecularFeature C19 H36 O4 14 HMDB11565
MRE-269 +6.8467145 MRE-269 [ C25 H29 N3 O3, overall=99.58, db=99.58, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 +6.8467145 + 419.2208 6.8467145 99.58 (420.2281, 90293.81)(421.231, 26720.24)(422.2345, 4509.41) FindByMolecularFeature C25 H29 N3 O3 14
Myxalamid B Myxalamid B [ C25 H39 N O3, overall=75.52, db=75.52, CAS ID=86934-10-3, KEGG ID=C12159, METLIN ID=69330 ] 86934-10-3 Myxalamid B + 423.2745 13.197714 75.52 C12159 (424.2818, 11282.56)(425.2865, 3628.84)(426.2829, 1591.05) FindByMolecularFeature C25 H39 N O3 14
N2-Succinyl-L-ornithine N2-Succinyl-L-ornithine [ C9 H16 N2 O5, overall=97.37, db=97.37, CAS ID=899816-95-6, KEGG ID=C03415, METLIN ID=6075, HMP ID=HMDB01199 ] 899816-95-6 N2-Succinyl-L-ornithine + 232.1067 1.0142143 97.37 C03415 (233.114, 153532.33)(234.1169, 16347.34)(235.1177, 2543.16) FindByMolecularFeature C9 H16 N2 O5 14 HMDB01199
N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone [ C20 H33 N O4, overall=47.59, db=47.59, METLIN ID=45315 ] N-3-oxo-hexadec-11(Z)-enoyl-L-Homoserine lactone + 351.2386 12.323285 47.59 (352.2457, 14489.11)(353.2435, 3506.86) FindByMolecularFeature C20 H33 N O4 14
Nafoxidine Nafoxidine [ C29 H31 N O2, overall=45.87, db=45.87, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine + 425.239 6.0065002 45.87 C14212 (426.2436, 1348.26)(443.2734, 219735.12)(444.2763, 28575.94)(445.277, 1988.82)(868.5111, 8497.38)(869.5143, 4119.44) FindByMolecularFeature C29 H31 N O2 14
N-stearoyl tyrosine +6.865071 N-stearoyl tyrosine [ C27 H45 N O4, overall=99.50, db=99.50, Lipid ID=LMFA08020100, METLIN ID=75482 ] N-stearoyl tyrosine +6.865071 + 447.3348 6.865071 99.5 (430.3316, 30908.4)(431.3348, 9223.98)(432.3377, 1642.46)(448.3422, 54812.57)(449.345, 16285.75)(450.3477, 2672.2) FindByMolecularFeature C27 H45 N O4 14 LMFA08020100
PA(14:0/12:0) PA(14:0/12:0) [ C29 H57 O8 P, overall=73.33, db=73.33, Lipid ID=LMGP10010933, METLIN ID=82099 ] PA(14:0/12:0) + 586.3598 11.627714 73.33 (587.3675, 10115.74)(588.3693, 3298.97) FindByMolecularFeature C29 H57 O8 P 14 LMGP10010933
PC(O-16:0/19:1(9Z)) PC(O-16:0/19:1(9Z)) [ C43 H87 N O7 P, overall=47.14, db=47.14, Lipid ID=LMGP01020186, METLIN ID=76417 ] PC(O-16:0/19:1(9Z)) + 737.6349 0.9046429 47.14 (760.6221, 17430.78)(755.6696, 8962.23)(756.6929, 4071.19)(757.6658, 9813.89) FindByMolecularFeature C43 H87 N O7 P 14 LMGP01020186
Phenyl glucuronide +3.6685002 Phenyl glucuronide [ C12 H14 O7, overall=96.29, db=96.29, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide +3.6685002 + 270.0746 3.6685002 96.29 (293.0637, 45865.04)(294.068, 5320.13)(295.07, 1695.53)(271.0819, 59560.36)(272.0856, 8242.76)(273.0908, 1837.11)(288.1083, 2627.87) FindByMolecularFeature C12 H14 O7 14
PI(22:1(11Z)/0:0) PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=81.41, db=81.41, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) + 671.4031 6.2799997 81.41 (672.4104, 387233.47)(673.4147, 163325.12)(674.4188, 23961.28)(675.4185, 1432.72) FindByMolecularFeature C31 H59 O12 P 14 LMGP06050022
Piperidine Piperidine [ C5 H11 N, overall=98.54, db=98.54, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine + 85.0892 0.85107136 98.54 C01746 (86.0966, 239715.53)(87.0999, 15197.06)(103.1233, 573501.0)(104.1265, 39616.0)(105.129, 1217.22) FindByMolecularFeature C5 H11 N 14
Populin Populin [ C20 H22 O8, overall=99.36, db=99.36, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin + 390.1316 6.4705 99.36 C10823 (373.1283, 5796.75)(413.1207, 27623.56)(414.1245, 6748.89)(391.1389, 3594.82)(408.1653, 77491.93)(409.1687, 18412.22)(410.1712, 3967.68) FindByMolecularFeature C20 H22 O8 14
PS(O-18:0/17:0) PS(O-18:0/17:0) [ C41 H82 N O9 P, overall=95.30, db=95.30, Lipid ID=LMGP03020024, METLIN ID=78671 ] PS(O-18:0/17:0) - 809.5805 13.720857 95.3 (808.5727, 26216.61)(809.5757, 12264.05)(810.5785, 3364.84) FindByMolecularFeature C41 H82 N O9 P 14 LMGP03020024
Rishitin -8.740714 Rishitin [ C14 H22 O2, overall=78.84, db=78.84, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -8.740714 - 222.1616 8.740714 78.84 C09715 (221.1543, 7674.77)(222.1571, 1584.39) FindByMolecularFeature C14 H22 O2 14
Secnidazole Secnidazole [ C7 H11 N3 O3, overall=82.56, db=82.56, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole + 185.081 1.3341429 82.56 (208.0698, 5811.56)(186.0885, 105490.02)(187.0938, 9713.54)(188.0941, 2665.6)(203.1135, 19303.69)(371.168, 3706.6) FindByMolecularFeature C7 H11 N3 O3 14
Silafluofen Silafluofen [ C25 H29 F O2 Si, overall=92.63, db=92.63, CAS ID=105024-66-6, KEGG ID=C18412, METLIN ID=72220 ] 105024-66-6 Silafluofen - 408.1933 11.478928 92.63 C18412 (407.186, 7441.94)(408.1885, 2311.22)(409.1854, 805.19) FindByMolecularFeature C25 H29 F O2 Si 14
trans-3-Aminocyclopentane-1-carboxylic acid +1.3614998 trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=98.98, db=98.98, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid +1.3614998 + 129.0792 1.3614998 98.98 C13696 (152.0687, 5168.44)(130.0864, 326064.84)(131.0894, 21606.89)(132.1008, 2587.76) FindByMolecularFeature C6 H11 N O2 14
Val Leu +4.1235714 Val Leu [ C11 H22 N2 O3, overall=93.15, db=93.15, METLIN ID=23950 ] Val Leu +4.1235714 + 230.1637 4.1235714 93.15 (253.1526, 16575.55)(254.1547, 2769.13)(483.3137, 3647.25)(484.3168, 1509.62)(231.1716, 464510.47)(232.1743, 65990.64)(233.1761, 7024.58)(461.3332, 52860.08)(462.3356, 13149.34)(463.3382, 2464.22) FindByMolecularFeature C11 H22 N2 O3 14
Volkenin Volkenin [ C12 H17 N O7, overall=92.61, db=92.61, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ] 66575-40-4 Volkenin + 287.1014 1.1675713 92.61 C08344 (288.1088, 13567.21)(289.1108, 963.05)(305.1351, 45093.43)(306.1386, 8055.3)(307.1413, 2109.03) FindByMolecularFeature C12 H17 N O7 14
(-)-erythro-(2R,3R)-Dihydroxybutylamide (-)-erythro-(2R,3R)-Dihydroxybutylamide [ C4 H9 N O3, overall=46.46, db=46.46, KEGG ID=C11108, METLIN ID=68849 ] (-)-erythro-(2R,3R)-Dihydroxybutylamide + 119.0581 0.94661534 46.46 C11108 (102.055, 16291.22)(142.047, 19074.23)(120.0651, 82478.03) FindByMolecularFeature C4 H9 N O3 13
(2R,4R)-2-phenylthiazolidine-4-carboxylic acid (2R,4R)-2-phenylthiazolidine-4-carboxylic acid [ C10 H11 N O2 S, overall=63.00, db=63.00, METLIN ID=65469 ] (2R,4R)-2-phenylthiazolidine-4-carboxylic acid - 269.0751 6.273769 63 (268.0675, 5818.16)(269.07, 801.15)(270.065, 852.66) FindByMolecularFeature C10 H11 N O2 S 13
(4OH,8Z,t18:1) sphingosine +10.019846 (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=24.92, db=24.92, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine +10.019846 + 315.2765 10.019846 24.92 (298.2704, 1598.88)(338.2651, 3611.58)(339.2615, 1452.2)(316.2842, 3602.19)(317.286, 1176.06) FindByMolecularFeature C18 H37 N O3 13 LMSP01080009
(4S)-4,5-Dihydroxypentan-2,3-dione (4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=99.39, db=99.39, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ] (4S)-4,5-Dihydroxypentan-2,3-dione - 132.0422 3.5707693 99.39 C11838 (131.0348, 71235.7)(132.0383, 4736.98)(133.0402, 860.93)(113.0245, 3083.73) FindByMolecularFeature C5 H8 O4 13
10,11-dihydroxy stearic acid 10,11-dihydroxy stearic acid [ C18 H36 O4, overall=67.29, db=67.29, Lipid ID=LMFA01050092, METLIN ID=35469 ] 10,11-dihydroxy stearic acid + 338.2431 10.907538 67.29 (339.2505, 8267.75)(340.2534, 2659.49) FindByMolecularFeature C18 H36 O4 13 LMFA01050092
11R-hydroxy-dodecanoic acid 11R-hydroxy-dodecanoic acid [ C12 H24 O3, overall=81.19, db=81.19, METLIN ID=35608 ] 11R-hydroxy-dodecanoic acid + 238.1547 10.253769 81.19 (221.153, 1626.66)(239.1622, 9343.35)(240.1659, 1642.86) FindByMolecularFeature C12 H24 O3 13
1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.4969234 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=94.99, db=94.99, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.4969234 + 207.0538 4.4969234 94.99 C14801 (190.0503, 9312.48)(230.0431, 224155.05)(231.0462, 26841.56)(232.0479, 3248.12)(437.0956, 125709.42)(438.0984, 28633.69)(439.1006, 5400.25)(208.0614, 312484.66)(209.0649, 33090.63)(210.0671, 4966.75) FindByMolecularFeature C10 H9 N O4 13
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.442461 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=79.85, db=79.85, KEGG ID=C15050, METLIN ID=70544 ] 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.442461 - 380.1621 10.442461 79.85 C15050 (379.1548, 3651.86)(380.1594, 762.59) FindByMolecularFeature C23 H24 O5 13
2,3,5-Trimethacarb 2,3,5-Trimethacarb [ C11 H15 N O2, overall=96.45, db=96.45, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb + 193.1111 3.0774615 96.45 C18957 (194.1184, 131031.1)(195.1216, 16260.01)(196.124, 2179.86)(211.1443, 1538.07) FindByMolecularFeature C11 H15 N O2 13
256.829@0.9196153 256.829@0.9196153 - 256.829 0.9196153 (255.8219, 29027.61)(256.8227, 2123.4)(257.8189, 27566.17)(258.8203, 2057.66)(259.8162, 10024.87)(315.8426, 720.68) FindByMolecularFeature 13
2E-hexenol +1.5606154 2E-hexenol [ C6 H12 O, overall=87.83, db=87.83, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +1.5606154 + 117.1154 1.5606154 87.83 (118.1227, 89930.23)(119.126, 5855.51) FindByMolecularFeature C6 H12 O 13 LMFA05000060
2-Hexynoic acid, 6-hydroxy- 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=37.83, db=37.83, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- + 150.0282 0.8362308 37.83 (151.0355, 111275.25)(152.0373, 22358.68)(153.0339, 17047.44)(154.0376, 514.87) FindByMolecularFeature C6 H8 O3 13 LMFA01050273
2-Hexynoic acid, 6-hydroxy- +11.009538 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=87.23, db=87.23, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +11.009538 + 128.0475 11.009538 87.23 (111.0442, 34460.48)(112.0475, 3111.12)(129.0549, 76225.66)(130.058, 5269.92) FindByMolecularFeature C6 H8 O3 13 LMFA01050273
2-methylene-4-oxo-pentanedioic acid 2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=43.87, db=43.87, Lipid ID=LMFA01170047, METLIN ID=74922 ] 2-methylene-4-oxo-pentanedioic acid - 158.0206 0.9618463 43.87 (315.0327, 2232.45)(361.0375, 1066.48)(157.0148, 14952.62)(217.0348, 12826.92)(203.0189, 57418.1) FindByMolecularFeature C6 H6 O5 13 LMFA01170047
2-Naphthalenesulfonic acid 2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=91.31, db=91.31, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ] 120-18-3 2-Naphthalenesulfonic acid - 208.019 5.224615 91.31 C16202 (207.0117, 9961.68)(208.0155, 1716.46)(209.0101, 758.46) FindByMolecularFeature C10 H8 O3 S 13
2-oxo-octadecanoic acid -12.407154 2-oxo-octadecanoic acid [ C18 H34 O3, overall=62.99, db=62.99, KEGG ID=C00869, METLIN ID=35809 ] 2-oxo-octadecanoic acid -12.407154 - 298.25 12.407154 62.99 C00869 (297.2419, 4592.88)(298.2459, 1392.14) FindByMolecularFeature C18 H34 O3 13
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.263 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=97.06, db=97.06, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.263 - 392.2915 9.263 97.06 (783.5768, 28489.64)(784.5796, 15934.57)(785.5831, 4644.93)(786.5858, 821.81)(391.2844, 183193.98)(392.2877, 47130.17)(393.2901, 7220.02)(394.2918, 623.69)(451.3046, 1426.42)(437.2894, 133983.34)(438.2927, 37728.3)(439.2961, 7448.25)(440.2973, 839.44) FindByMolecularFeature C24 H40 O4 13
4-(Trimethylammonio)but-2-enoate 4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=87.18, db=87.18, KEGG ID=C04114, METLIN ID=66118 ] 4-(Trimethylammonio)but-2-enoate + 143.0948 1.1036923 87.18 C04114 (166.0847, 2110.39)(144.1022, 824016.5)(145.1056, 67134.84) FindByMolecularFeature C7 H14 N O2 13
4,12-dihydroxy-hexadecanoic acid +10.441308 4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=65.75, db=65.75, Lipid ID=LMFA01050189, METLIN ID=74567 ] 4,12-dihydroxy-hexadecanoic acid +10.441308 + 305.2566 10.441308 65.75 (306.264, 7633.12)(307.2657, 2243.55) FindByMolecularFeature C16 H32 O4 13 LMFA01050189
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.3558462 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=98.01, db=98.01, 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 +1.3558462 + 140.0588 1.3558462 98.01 C13693 (123.0556, 274240.0)(124.0585, 19968.55)(125.0622, 1151.69)(163.0494, 3388.15)(141.0664, 502999.7)(142.0693, 36155.6)(143.0732, 3465.74)(281.123, 1041.01) FindByMolecularFeature C6 H8 N2 O2 13
491.8104@0.9153077 491.8104@0.9153077 - 491.8104 0.9153077 (490.8009, 5511.2)(491.7997, 1853.59)(492.8016, 1694.13) FindByMolecularFeature 13
4-Heptyloxyphenol -9.54677 4-Heptyloxyphenol [ C13 H20 O2, overall=77.05, db=77.05, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol -9.54677 - 208.1461 9.54677 77.05 C14236 (207.1389, 8261.66)(208.1425, 1747.32) FindByMolecularFeature C13 H20 O2 13
4-Hydroxycinnamic acid 4-Hydroxycinnamic acid [ C9 H8 O3, overall=95.53, db=95.53, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ] 7400-08-0 4-Hydroxycinnamic acid + 164.0481 1.6382307 95.53 C00811 (147.0446, 1736.64)(165.0553, 12935.97)(166.0609, 1723.58)(167.0585, 1388.01)(182.082, 206541.84)(183.0853, 22522.83)(184.0904, 2760.34) FindByMolecularFeature C9 H8 O3 13 HMDB02035
4-Hydroxyethinylestradiol -10.5929985 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=74.87, db=74.87, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol -10.5929985 - 312.1751 10.5929985 74.87 (311.168, 108508.45)(312.1713, 20815.56)(313.168, 5776.57)(314.1694, 982.12) FindByMolecularFeature C20 H24 O3 13
4-keto palmitic acid +11.285385 4-keto palmitic acid [ C16 H30 O3, overall=56.88, db=56.88, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +11.285385 + 270.2204 11.285385 56.88 (253.2162, 4105.79)(293.2097, 6163.82)(294.2122, 3947.48)(271.2274, 4187.73) FindByMolecularFeature C16 H30 O3 13 LMFA01060052
4Z-tetradecenoic acid +10.210308 4Z-tetradecenoic acid [ C14 H26 O2, overall=82.56, db=82.56, METLIN ID=34912 ] 4Z-tetradecenoic acid +10.210308 + 226.1939 10.210308 82.56 (209.1905, 20633.78)(210.1936, 3958.24)(249.1831, 15501.56)(250.1868, 3319.3)(227.2006, 1398.19)(244.2276, 17552.76)(245.2307, 3102.98) FindByMolecularFeature C14 H26 O2 13
559.6006@0.8926922 559.6006@0.8926922 - 559.6006 0.8926922 (1118.1815, 2462.65)(1119.1769, 1513.74)(558.5923, 36426.32)(559.5916, 2238.7)(560.5896, 54319.46)(561.5869, 2284.97)(562.5867, 45893.98)(563.5859, 1219.13)(564.5836, 25636.13)(565.5981, 505.47) FindByMolecularFeature 13
5-Amino-1-ribofuranosylimidazole-4-carboxyamide +11.92223 5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, overall=54.33, db=54.33, KEGG ID=C04663, METLIN ID=66234 ] 5-Amino-1-ribofuranosylimidazole-4-carboxyamide +11.92223 + 296.0755 11.92223 54.33 C04663 (297.083, 19548.06)(298.0838, 5875.37)(299.0808, 4218.28) FindByMolecularFeature C9 H14 N4 O6 13
5-Phenyl-1,3-oxazinane-2,4-dione 5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=85.26, db=85.26, KEGG ID=C16596, METLIN ID=71253 ] 5-Phenyl-1,3-oxazinane-2,4-dione + 191.0589 5.1842303 85.26 C16596 (174.0556, 6346.72)(214.0481, 58186.17)(215.0515, 6334.21)(405.1059, 6656.4)(192.0661, 70139.33)(193.0697, 7846.32) FindByMolecularFeature C10 H9 N O3 13
617.5602@0.89223087 617.5602@0.89223087 - 617.5602 0.89223087 (616.5529, 19557.75)(617.5513, 6193.45)(618.5492, 35228.87)(619.5477, 11200.54)(620.5464, 35164.38)(621.5448, 7781.05)(622.5435, 19627.43)(623.5435, 3173.95)(624.5422, 10324.94) FindByMolecularFeature 13
7?-Hydroxy-5?-cholan-24-oic Acid 7?-Hydroxy-5?-cholan-24-oic Acid [ C24 H40 O3, overall=78.10, db=78.10, METLIN ID=42630 ] 7?-Hydroxy-5?-cholan-24-oic Acid - 376.296 11.955077 78.1 (375.289, 12050.56)(376.2925, 3079.74)(421.2939, 7831.7)(422.2963, 2427.64) FindByMolecularFeature C24 H40 O3 13
Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- [ C17 H26 O3, overall=39.10, db=39.10, Lipid ID=LMFA01050258, METLIN ID=74623 ] Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- + 278.1896 10.743307 39.1 (301.1779, 3850.88)(296.2236, 11338.47) FindByMolecularFeature C17 H26 O3 13 LMFA01050258
Ala Asp Ala Ala Asp Ala [ C10 H17 N3 O6, overall=88.90, db=88.90, METLIN ID=19544 ] Ala Asp Ala + 275.1125 1.1195384 88.9 (258.1106, 1509.07)(298.1061, 1818.83)(276.1201, 117906.01)(277.1215, 19196.78)(278.1245, 5627.26)(279.128, 592.38) FindByMolecularFeature C10 H17 N3 O6 13
allopurinol +3.0878463 allopurinol [ C5 H4 N4 O, overall=96.00, db=96.00, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol +3.0878463 + 136.0387 3.0878463 96 C06816 (159.0279, 2428.94)(137.0465, 398469.56)(138.0492, 28530.34)(139.0511, 2304.69) FindByMolecularFeature C5 H4 N4 O 13
Arbutin Arbutin [ C12 H16 O7, overall=74.06, db=74.06, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin + 272.0908 3.1823077 74.06 C06186 (295.0796, 7467.48)(296.0836, 1562.85)(273.0983, 12734.14)(274.1014, 2266.97)(290.1266, 1257.94) FindByMolecularFeature C12 H16 O7 13
Butopyronoxyl +5.5543847 Butopyronoxyl [ C12 H18 O4, overall=89.57, db=89.57, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +5.5543847 + 226.1214 5.5543847 89.57 C19142 (249.1103, 26249.58)(250.1149, 3863.48)(227.1287, 63192.08)(228.1322, 9323.27)(229.1398, 2476.64)(244.1551, 17234.67)(245.1576, 2881.38) FindByMolecularFeature C12 H18 O4 13
C11 O4 S4 [ C11 O4 S4, overall=23.81, db=0.00, mfg=47.62 ] C11 O4 S4 + 323.8686 0.8881539 23.81 (346.8587, 16948.36)(670.7251, 8648.44) FindByMolecularFeature C11 O4 S4 13
C12 H9 N2 O2 S [ C12 H9 N2 O2 S, overall=23.79, db=0.00, mfg=47.58 ] C12 H9 N2 O2 S - 245.0383 0.9625385 23.79 (244.0311, 6265.21)(304.0519, 4863.95) FindByMolecularFeature C12 H9 N2 O2 S 13
C13 H10 Cl2 N O12 S4 [ C13 H10 Cl2 N O12 S4, overall=44.56, db=0.00, mfg=89.12 ] C13 H10 Cl2 N O12 S4 - 569.8455 0.872 44.56 (568.8383, 38503.61)(569.8404, 3260.39)(570.8354, 26316.37)(571.8389, 2792.25)(572.831, 8896.05) FindByMolecularFeature C13 H10 Cl2 N O12 S4 13
C13 H28 O3 S2 +4.295846 [ C13 H28 O3 S2, overall=43.81, db=0.00, mfg=87.63 ] C13 H28 O3 S2 +4.295846 + 296.1472 4.295846 43.81 (319.1337, 1263.96)(297.1539, 3539.93)(298.1606, 525.19)(299.1517, 516.05)(314.181, 13135.22)(315.185, 2295.78)(316.1872, 1287.19) FindByMolecularFeature C13 H28 O3 S2 13
C14 H19 Cl3 N2 O3 S2 [ C14 H19 Cl3 N2 O3 S2, overall=45.96, db=0.00, mfg=91.93 ] C14 H19 Cl3 N2 O3 S2 - 431.9901 5.028384 45.96 (430.9828, 220557.45)(431.9859, 29956.7)(432.98, 278794.44)(433.9831, 37714.33)(434.9773, 110329.08)(435.9804, 17980.44)(436.9746, 30143.52)(437.9778, 3964.08)(438.9737, 2101.53)(490.9996, 695.32)(476.9872, 1837.32) FindByMolecularFeature C14 H19 Cl3 N2 O3 S2 13
C14 H30 O3 +11.700692 [ C14 H30 O3, overall=23.24, db=0.00, mfg=46.47 ] C14 H30 O3 +11.700692 + 246.2206 11.700692 23.24 (269.2107, 3777.82)(247.2273, 4395.44)(264.2536, 4112.89)(265.256, 1443.2) FindByMolecularFeature C14 H30 O3 13
C14 H32 N2 O6 [ C14 H32 N2 O6, overall=42.15, db=0.00, mfg=84.30 ] C14 H32 N2 O6 - 324.2266 13.428771 42.15 (323.2191, 5705.21)(324.2227, 1020.19) FindByMolecularFeature C14 H32 N2 O6 13
C15 H Cl N O8 S4 [ C15 H Cl N O8 S4, overall=40.15, db=0.00, mfg=80.31 ] C15 H Cl N O8 S4 - 485.8257 0.9065384 40.15 (484.8202, 6969.87)(485.8211, 2097.6)(486.8178, 3661.78)(487.8176, 1111.86) FindByMolecularFeature C15 H Cl N O8 S4 13
C16 H33 N8 O [ C16 H33 N8 O, overall=31.34, db=0.00, mfg=62.69 ] C16 H33 N8 O + 353.2781 10.869924 31.34 (354.2854, 5615.18)(355.2853, 1840.52) FindByMolecularFeature C16 H33 N8 O 13
C16 H34 O9 [ C16 H34 O9, overall=49.66, db=0.00, mfg=99.32 ] C16 H34 O9 + 370.2203 4.8110776 49.66 (393.2083, 1927.98)(371.2278, 26627.03)(372.2314, 5075.96)(388.2546, 698552.8)(389.2578, 132903.22)(390.2594, 24366.92)(391.2617, 2811.12) FindByMolecularFeature C16 H34 O9 13
C16 H37 N7 O13 S [ C16 H37 N7 O13 S, overall=32.36, db=0.00, mfg=64.73 ] C16 H37 N7 O13 S + 567.2161 3.4280002 32.36 (590.2073, 3187.63)(568.2234, 11480.85)(569.2246, 1597.88) FindByMolecularFeature C16 H37 N7 O13 S 13
C18 H32 N4 [ C18 H32 N4, overall=38.90, db=0.00, mfg=77.80 ] C18 H32 N4 + 304.2607 12.239461 38.9 (327.2459, 2098.89)(305.2653, 7087.24)(306.2707, 2334.12)(307.2607, 1029.0)(322.2953, 21375.16)(323.2979, 5445.09) FindByMolecularFeature C18 H32 N4 13
C18 H41 N8 O8 [ C18 H41 N8 O8, overall=40.85, db=0.00, mfg=81.70 ] C18 H41 N8 O8 + 497.3043 6.4374614 40.85 (498.3121, 319029.88)(499.3144, 40467.02)(500.3031, 1276.95) FindByMolecularFeature C18 H41 N8 O8 13
C21 H48 N23 [ C21 H48 N23, overall=39.59, db=0.00, mfg=79.18 ] C21 H48 N23 + 622.4455 13.619694 39.59 (623.4528, 6878.71)(624.4569, 2104.99) FindByMolecularFeature C21 H48 N23 13
C22 H24 N14 O2 [ C22 H24 N14 O2, overall=41.08, db=0.00, mfg=82.17 ] C22 H24 N14 O2 + 516.2203 10.388231 41.08 (539.2106, 3099.87)(534.2549, 8468.32)(535.2566, 2434.18) FindByMolecularFeature C22 H24 N14 O2 13
C23 H10 O S3 [ C23 H10 O S3, overall=47.65, db=0.00, mfg=95.30 ] C23 H10 O S3 - 397.9902 6.4557695 47.65 (396.9828, 5492.03)(397.9852, 1455.44)(398.9805, 872.79) FindByMolecularFeature C23 H10 O S3 13
C27 H28 N18 O [ C27 H28 N18 O, overall=38.29, db=0.00, mfg=76.59 ] C27 H28 N18 O + 620.268 9.043615 38.29 (643.257, 4972.71)(644.2608, 1233.63)(638.3028, 4838.7)(639.307, 1671.54) FindByMolecularFeature C27 H28 N18 O 13
C28 H30 O5 S4 [ C28 H30 O5 S4, overall=37.05, db=0.00, mfg=74.09 ] C28 H30 O5 S4 + 574.0983 13.154078 37.05 (575.1056, 9371.08)(576.1071, 5102.26)(577.1041, 3759.41) FindByMolecularFeature C28 H30 O5 S4 13
C29 H40 O3 -10.588614 [ C29 H40 O3, overall=39.24, db=0.00, mfg=78.49 ] C29 H40 O3 -10.588614 - 436.298 10.588614 39.24 (435.291, 11839.99)(436.2939, 3153.26)(481.3002, 1466.19)(482.3011, 576.49) FindByMolecularFeature C29 H40 O3 13
C29 H55 N5 O11 [ C29 H55 N5 O11, overall=45.57, db=0.00, mfg=91.15 ] C29 H55 N5 O11 + 649.3889 6.155154 45.57 (650.3972, 294874.38)(651.3999, 81843.21)(652.4023, 7333.88) FindByMolecularFeature C29 H55 N5 O11 13
C30 H42 N3 O -14.2279215 [ C30 H42 N3 O, overall=33.79, db=0.00, mfg=67.58 ] C30 H42 N3 O -14.2279215 - 460.3326 14.2279215 33.79 (459.3252, 1771.99)(460.33, 911.97)(505.3309, 2362.22)(506.3339, 1102.19) FindByMolecularFeature C30 H42 N3 O 13
C32 H57 N12 O8 [ C32 H57 N12 O8, overall=45.89, db=0.00, mfg=91.78 ] C32 H57 N12 O8 + 737.4423 6.4361544 45.89 (738.4496, 149690.88)(739.4523, 50607.66)(740.4566, 5055.96) FindByMolecularFeature C32 H57 N12 O8 13
C4 Cl N3 O2 [ C4 Cl N3 O2, overall=23.77, db=0.00, mfg=47.54 ] C4 Cl N3 O2 + 156.968 0.83807695 23.77 (139.9661, 1587.46)(157.9753, 7655.56)(175.0013, 3548.76) FindByMolecularFeature C4 Cl N3 O2 13
C4 H4 O2 S [ C4 H4 O2 S, overall=23.65, db=0.00, mfg=47.29 ] C4 H4 O2 S - 115.9961 0.82984614 23.65 (114.9888, 47553.22)(115.9903, 6342.35)(175.0073, 1482.0) FindByMolecularFeature C4 H4 O2 S 13
C40 H78 N10 O2 [ C40 H78 N10 O2, overall=31.47, db=0.00, mfg=62.95 ] C40 H78 N10 O2 - 730.631 14.090845 31.47 (729.6237, 1993.96)(730.6262, 1224.27) FindByMolecularFeature C40 H78 N10 O2 13
C42 H21 Cl N7 O4 [ C42 H21 Cl N7 O4, overall=34.59, db=0.00, mfg=69.17 ] C42 H21 Cl N7 O4 + 722.1355 14.253229 34.59 (723.1428, 5292.1)(724.1426, 3520.18)(725.1417, 3353.86) FindByMolecularFeature C42 H21 Cl N7 O4 13
C47 H19 Cl N O [ C47 H19 Cl N O, overall=45.27, db=0.00, mfg=90.55 ] C47 H19 Cl N O + 648.1167 13.650155 45.27 (649.1243, 6099.12)(650.1263, 3866.09)(651.123, 3190.85)(652.1225, 1372.28) FindByMolecularFeature C47 H19 Cl N O 13
C5 H Cl O5 S4 [ C5 H Cl O5 S4, overall=36.81, db=0.00, mfg=73.63 ] C5 H Cl O5 S4 - 303.8412 0.88023067 36.81 (666.6951, 13503.8)(667.6901, 2271.41)(668.6917, 11539.21)(669.6918, 2029.38)(670.6863, 6425.74)(671.7039, 1844.14)(302.8365, 9007.13) FindByMolecularFeature C5 H Cl O5 S4 13
C6 H8 O5 S [ C6 H8 O5 S, overall=47.03, db=0.00, mfg=94.05 ] C6 H8 O5 S - 192.0091 1.3858464 47.03 (191.002, 63199.6)(192.0053, 5084.85)(193.0045, 3798.44)(251.0227, 6641.06)(237.0067, 2115.86) FindByMolecularFeature C6 H8 O5 S 13
C8 H11 N O5 [ C8 H11 N O5, overall=49.59, db=0.00, mfg=99.18 ] C8 H11 N O5 - 201.0635 1.3854617 49.59 (200.0566, 9393.62)(201.0574, 1265.34)(260.0775, 37405.46)(261.0805, 4901.28)(262.0825, 785.27)(246.062, 2390.0) FindByMolecularFeature C8 H11 N O5 13
C8 H4 O3 +14.048844 [ C8 H4 O3, overall=42.16, db=0.00, mfg=84.31 ] C8 H4 O3 +14.048844 + 148.0164 14.048844 42.16 (149.0237, 18580.24)(150.0268, 2136.72) FindByMolecularFeature C8 H4 O3 13
C9 H4 N O8 S [ C9 H4 N O8 S, overall=36.19, db=0.00, mfg=72.39 ] C9 H4 N O8 S + 285.9654 0.8791539 36.19 (308.9547, 37951.32)(309.957, 2568.79)(594.9193, 9374.16) FindByMolecularFeature C9 H4 N O8 S 13
CAY10401 -10.588538 CAY10401 [ C24 H34 N2 O2, overall=56.92, db=56.92, CAS ID=288862-89-5, METLIN ID=63081 ] 288862-89-5 CAY10401 -10.588538 - 428.2678 10.588538 56.92 (427.2608, 168165.05)(428.264, 40633.87)(429.2586, 51963.54)(430.2617, 13889.71)(431.2633, 1952.77) FindByMolecularFeature C24 H34 N2 O2 13
Chlorethoxyfos Chlorethoxyfos [ C6 H11 Cl4 O3 P S, overall=28.03, db=28.03, CAS ID=54593-83-8, KEGG ID=C18677, METLIN ID=72457 ] 54593-83-8 Chlorethoxyfos + 333.8946 0.8877693 28.03 C18677 (356.8841, 29772.05)(690.7791, 9910.88)(691.7784, 2825.15)(334.898, 8444.21)(335.8985, 1716.15) FindByMolecularFeature C6 H11 Cl4 O3 P S 13
Debromoaplysiatoxin +6.9469995 Debromoaplysiatoxin [ C32 H48 O10, overall=83.01, db=83.01, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin +6.9469995 + 592.3262 6.9469995 83.01 C05148 (615.3148, 19823.77)(616.3178, 8210.16)(1207.6396, 1098.34)(1208.6418, 1251.61)(593.3299, 519484.5)(594.3349, 136766.0)(595.3402, 29425.1)(596.346, 4996.15)(597.3442, 637.26)(1185.658, 1833.36) FindByMolecularFeature C32 H48 O10 13
decanamide decanamide [ C10 H21 N O, overall=86.25, db=86.25, Lipid ID=LMFA08010005, METLIN ID=46554 ] decanamide + 171.1627 9.595922 86.25 (194.1509, 2946.35)(172.1701, 14622.25)(173.1735, 1699.95) FindByMolecularFeature C10 H21 N O 13 LMFA08010005
desmethylnortriptyline glucuronide -11.509001 desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=76.92, db=76.92, CAS ID=, METLIN ID=1613 ] desmethylnortriptyline glucuronide -11.509001 - 425.1833 11.509001 76.92 (424.1762, 4053.08)(425.1788, 1257.24) FindByMolecularFeature C24 H27 N O6 13
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=87.07, db=87.07, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ] DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] + 741.6305 13.733384 87.07 (742.6378, 446677.12)(743.6403, 212144.25)(744.6424, 53697.63)(745.6444, 10049.24) FindByMolecularFeature C47 H80 O5 13 LMGL02010293
Dibekacin Dibekacin [ C18 H37 N5 O8, overall=74.23, db=74.23, CAS ID=34493-98-6, METLIN ID=44334 ] 34493-98-6 Dibekacin + 451.2626 10.267308 74.23 (469.2967, 4410.0)(470.2981, 1082.49)(920.5586, 2128.25) FindByMolecularFeature C18 H37 N5 O8 13
Dimethyl suberate -6.9046154 Dimethyl suberate [ C10 H18 O4, overall=86.51, db=86.51, CAS ID=1732-09-8, KEGG ID=C17803, METLIN ID=71908 ] 1732-09-8 Dimethyl suberate -6.9046154 - 202.1203 6.9046154 86.51 C17803 (201.113, 31466.1)(202.1161, 3165.05) FindByMolecularFeature C10 H18 O4 13
Diphenylcarbazide Diphenylcarbazide [ C13 H14 N4 O, overall=93.07, db=93.07, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide + 242.1161 5.389923 93.07 C11232 (225.113, 27706.98)(226.1165, 5188.19)(265.1054, 126091.27)(266.1089, 17280.36)(267.1202, 3485.71)(507.2201, 22400.84)(508.2228, 6028.8)(243.1234, 82091.3)(244.1272, 10766.52)(245.132, 1750.58)(260.1497, 59682.98)(261.1534, 9824.01)(262.1637, 1997.28) FindByMolecularFeature C13 H14 N4 O 13
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.959462 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=66.86, db=66.86, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.959462 + 414.2044 10.959462 66.86 C15440 (437.1942, 5918.52)(438.1955, 2143.42)(415.2113, 3228.42) FindByMolecularFeature C24 H30 O6 13
estra-5,7,9-triene-3?,17?-diol estra-5,7,9-triene-3?,17?-diol [ C18 H24 O2, overall=67.88, db=67.88, METLIN ID=41819 ] estra-5,7,9-triene-3?,17?-diol + 272.1784 11.969539 67.88 (295.1714, 2112.12)(273.1853, 9270.08)(274.1953, 1955.1) FindByMolecularFeature C18 H24 O2 13
Ethyl 3-(N-butylacetamido)propionate Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=40.96, db=40.96, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate + 215.1532 6.5665383 40.96 C18830 (198.1501, 9527.35)(238.1434, 6531.16)(216.16, 7517.0)(217.1615, 2138.46) FindByMolecularFeature C11 H21 N O3 13
Gentamicin X2 -10.598384 Gentamicin X2 [ C19 H38 N4 O10, overall=88.98, db=88.98, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 -10.598384 - 528.2651 10.598384 88.98 C17702 (527.258, 9272.95)(528.2625, 2698.32)(529.2635, 802.41) FindByMolecularFeature C19 H38 N4 O10 13
HMMF HMMF [ C3 H7 N O2, overall=82.43, db=82.43, CAS ID=20546-32-1, KEGG ID=C11488, METLIN ID=69064 ] 20546-32-1 HMMF + 89.0477 0.93569225 82.43 C11488 (72.0443, 2393.8)(112.0371, 6690.16)(90.0546, 31312.6)(91.0584, 2141.38)(179.0993, 1735.01) FindByMolecularFeature C3 H7 N O2 13
Kukoamine D Kukoamine D [ C28 H42 N4 O6, overall=61.58, db=61.58, KEGG ID=C17618, METLIN ID=71821 ] Kukoamine D + 547.3384 7.011846 61.58 C17618 (548.3467, 5366.16)(549.3482, 2211.16) FindByMolecularFeature C28 H42 N4 O6 13
l-2-hydroxy-decanoic acid l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=46.26, db=46.26, METLIN ID=35599 ] l-2-hydroxy-decanoic acid + 188.1418 5.1388454 46.26 (171.1378, 6417.94)(189.149, 10015.53)(190.1557, 2820.19) FindByMolecularFeature C10 H20 O3 13
L-Alanine, N-propyl- +2.0010004 L-Alanine, N-propyl- [ C6 H13 N O2, overall=98.92, db=98.92, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +2.0010004 + 131.0948 2.0010004 98.92 (154.0849, 3352.0)(132.1023, 209615.02)(133.1053, 14968.77)(134.1108, 857.04) FindByMolecularFeature C6 H13 N O2 13
Lumula +10.609615 Lumula [ C24 H43 N O4, overall=99.73, db=99.73, METLIN ID=45688 ] Lumula +10.609615 + 409.3196 10.609615 99.73 (410.3267, 959959.6)(411.3303, 260101.14)(412.3329, 39880.46)(413.3343, 6380.13) FindByMolecularFeature C24 H43 N O4 13
L-Urobilin L-Urobilin [ C33 H46 N4 O6, overall=99.74, db=99.74, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin + 594.3418 9.187923 99.74 C05793 (617.3308, 241729.58)(618.3342, 86437.26)(619.3368, 19721.1)(620.3403, 2807.67)(595.3494, 324505.3)(596.3524, 122747.25)(597.355, 25217.59)(598.3569, 4142.29) FindByMolecularFeature C33 H46 N4 O6 13 HMDB04159
m-Chlorophenylbiguanide m-Chlorophenylbiguanide [ C8 H10 Cl N5, overall=88.06, db=88.06, CAS ID=48144-44-1, KEGG ID=C13646, METLIN ID=69615 ] 48144-44-1 m-Chlorophenylbiguanide - 257.0662 1.043846 88.06 C13646 (256.0591, 33908.0)(257.0624, 3747.88)(258.0564, 11852.23)(259.0586, 1833.29) FindByMolecularFeature C8 H10 Cl N5 13
N,N-Diethylphenylacetamide +8.735462 N,N-Diethylphenylacetamide [ C12 H17 N O, overall=67.02, db=67.02, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide +8.735462 + 191.1315 8.735462 67.02 C10938 (192.1388, 15794.72)(193.1464, 2810.45) FindByMolecularFeature C12 H17 N O 13
N,N-Dihydroxy-L-phenylalanine N,N-Dihydroxy-L-phenylalanine [ C9 H11 N O4, overall=81.97, db=81.97, KEGG ID=C19715, METLIN ID=73313 ] N,N-Dihydroxy-L-phenylalanine + 197.0701 1.3349229 81.97 C19715 (180.0663, 10184.22)(181.0719, 4775.44)(198.077, 57270.97)(199.0807, 6569.62)(215.1038, 13507.78)(412.175, 1644.43) FindByMolecularFeature C9 H11 N O4 13
N-Butylscopolamine metabolite N-Butylscopolamine metabolite [ C12 H22 N O2, overall=72.92, db=72.92, CAS ID=, METLIN ID=2399 ] N-Butylscopolamine metabolite + 211.1583 7.5394616 72.92 (234.1477, 3701.13)(212.1656, 8567.55)(213.1604, 1531.56) FindByMolecularFeature C12 H22 N O2 13
Nicotinate D-ribonucleoside Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=95.35, db=95.35, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ] Nicotinate D-ribonucleoside + 255.0751 1.2280769 95.35 C05841 (278.0641, 4899.56)(256.0826, 733534.25)(257.0858, 98872.83)(258.0893, 13213.66)(259.0936, 1237.31)(273.1089, 142036.78)(274.113, 19340.33)(275.1176, 4954.56) FindByMolecularFeature C11 H14 N O6 13 HMDB06809
N-methylundec-10-enamide -7.809153 N-methylundec-10-enamide [ C12 H23 N O, overall=82.60, db=82.60, METLIN ID=65467 ] N-methylundec-10-enamide -7.809153 - 243.183 7.809153 82.6 (242.1757, 10680.13)(243.1788, 1940.35) FindByMolecularFeature C12 H23 N O 13
N'-Nitrosoanabasine -13.721999 N'-Nitrosoanabasine [ C10 H13 N3 O, overall=69.62, db=69.62, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine -13.721999 - 237.1124 13.721999 69.62 C19477 (236.1048, 8794.08)(237.1095, 1676.81) FindByMolecularFeature C10 H13 N3 O 13
Nonoxynol-9 Nonoxynol-9 [ C33 H60 O10, overall=72.78, db=72.78, CAS ID=, METLIN ID=43278 ] Nonoxynol-9 + 633.4448 12.224847 72.78 (634.4526, 10865.34)(635.4546, 3934.1) FindByMolecularFeature C33 H60 O10 13
N-stearoyl valine +13.384155 N-stearoyl valine [ C23 H45 N O3, overall=78.90, db=78.90, Lipid ID=LMFA08020122, METLIN ID=75504 ] N-stearoyl valine +13.384155 + 383.34 13.384155 78.9 (406.3287, 10070.27)(407.3327, 3041.5)(384.3467, 8303.52)(385.3507, 2487.48) FindByMolecularFeature C23 H45 N O3 13 LMFA08020122
PE(18:1(9Z)/18:1(11Z)) PE(18:1(9Z)/18:1(11Z)) [ C41 H78 N O8 P, overall=46.40, db=46.40, KEGG ID=C00350, METLIN ID=60473, HMP ID=HMDB09058 ] PE(18:1(9Z)/18:1(11Z)) + 765.5236 12.165076 46.4 C00350 (766.531, 6077.58)(767.5349, 3028.25) FindByMolecularFeature C41 H78 N O8 P 13 HMDB09058
Phenkapton Phenkapton [ C11 H15 Cl2 O2 P S3, overall=70.59, db=70.59, CAS ID=2275-14-1, KEGG ID=C19010, METLIN ID=72761 ] 2275-14-1 Phenkapton + 375.9346 0.8789231 70.59 C19010 (376.9418, 49805.77)(377.9453, 4039.34)(378.9404, 2162.66) FindByMolecularFeature C11 H15 Cl2 O2 P S3 13
Phenoperidine Phenoperidine [ C23 H29 N O3, overall=57.38, db=57.38, CAS ID=562-26-5, METLIN ID=1833 ] 562-26-5 Phenoperidine + 367.2122 12.315077 57.38 (368.2214, 5600.64)(369.2265, 2787.53) FindByMolecularFeature C23 H29 N O3 13
PI(12:0/12:0) PI(12:0/12:0) [ C33 H63 O13 P, overall=85.29, db=85.29, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) + 715.4295 6.381692 85.29 (716.4368, 264349.47)(717.4395, 84970.91)(718.4423, 7976.14)(719.4299, 323.04) FindByMolecularFeature C33 H63 O13 P 13 LMGP06010962
Pleurostyline Pleurostyline [ C25 H29 N3 O2, overall=74.21, db=74.21, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline + 403.2267 5.917 74.21 C10612 (404.2334, 1734.07)(421.2604, 342104.44)(422.2629, 44164.05)(423.2653, 2129.73)(824.4855, 8942.46)(825.4875, 4310.58)(826.4921, 1329.46) FindByMolecularFeature C25 H29 N3 O2 13
PPA(18:1(9Z)/18:1(9Z)) PPA(18:1(9Z)/18:1(9Z)) [ C39 H74 O11 P2, overall=46.90, db=46.90, Lipid ID=LMGP11010002, METLIN ID=40951 ] PPA(18:1(9Z)/18:1(9Z)) + 763.4497 0.90161544 46.9 (786.4417, 10249.63)(787.4626, 2945.73)(781.4787, 14609.65) FindByMolecularFeature C39 H74 O11 P2 13 LMGP11010002
PS(O-20:0/0:0) PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=70.26, db=70.26, Lipid ID=LMGP03060001, METLIN ID=78861 ] PS(O-20:0/0:0) + 561.3368 5.988616 70.26 (562.3449, 501172.2)(563.3506, 213590.6)(564.3545, 31079.9)(565.3534, 1648.45) FindByMolecularFeature C26 H54 N O8 P 13 LMGP03060001
Pyrimidodiazepine Pyrimidodiazepine [ C9 H11 N5 O2, overall=86.54, db=86.54, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ] Pyrimidodiazepine + 221.0905 1.0336154 86.54 C02587 (204.0877, 32227.17)(205.0887, 4542.13)(244.08, 71759.97)(245.0833, 7061.88)(246.0842, 1649.78)(465.169, 51072.72)(466.1724, 9647.48)(467.178, 2595.63)(222.0982, 217900.89)(223.101, 22960.25) FindByMolecularFeature C9 H11 N5 O2 13
Rishitin -13.721308 Rishitin [ C14 H22 O2, overall=72.37, db=72.37, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -13.721308 - 222.1614 13.721308 72.37 C09715 (221.1541, 9120.61)(222.158, 2175.25) FindByMolecularFeature C14 H22 O2 13
Soraphen O Soraphen O [ C18 H28 O4, overall=60.44, db=60.44, KEGG ID=C15818, METLIN ID=71101 ] Soraphen O - 308.2014 11.593001 60.44 C15818 (307.1941, 4557.72)(308.1967, 644.83)(309.1991, 549.01) FindByMolecularFeature C18 H28 O4 13
trans-1,2-Diphenylcyclobutane trans-1,2-Diphenylcyclobutane [ C16 H16, overall=83.79, db=83.79, KEGG ID=C15449, METLIN ID=70915 ] trans-1,2-Diphenylcyclobutane + 230.1063 4.7742314 83.79 C15449 (231.1137, 30983.27)(232.118, 4901.57) FindByMolecularFeature C16 H16 13
trans-3-Aminocyclopentane-1-carboxylic acid +0.92484623 trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=86.05, db=86.05, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid +0.92484623 + 129.0787 0.92484623 86.05 C13696 (130.0854, 13704.65)(131.0818, 1807.41)(147.1125, 40559.21)(148.1151, 3719.15)(276.1911, 3817.72) FindByMolecularFeature C6 H11 N O2 13
Tyr Leu Tyr Leu [ C15 H22 N2 O4, overall=94.28, db=94.28, METLIN ID=24037 ] Tyr Leu + 294.1583 3.8525388 94.28 (295.1656, 48007.48)(296.1685, 8983.01)(297.163, 1824.36)(312.1926, 1935.6) FindByMolecularFeature C15 H22 N2 O4 13
TyrMe-Ile-OH TyrMe-Ile-OH [ C22 H26 N2 O7, overall=45.95, db=45.95, METLIN ID=65260 ] TyrMe-Ile-OH - 476.1803 11.428385 45.95 (475.1728, 3534.32)(476.1738, 1806.35)(477.1615, 913.04) FindByMolecularFeature C22 H26 N2 O7 13
(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.6190834 (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=99.80, db=99.80, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.6190834 - 129.0425 1.6190834 99.8 C02237 (128.0352, 6561.7)(188.0565, 119667.66)(189.0597, 10328.23)(190.0632, 1755.54) FindByMolecularFeature C5 H7 N O3 12 HMDB00805
(S)-ATPA +3.1605003 (S)-ATPA [ C10 H16 N2 O4, overall=81.95, db=81.95, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA +3.1605003 + 228.1121 3.1605003 81.95 C13733 (251.1019, 7838.09)(252.1108, 2161.61)(229.119, 47409.45)(230.1223, 7016.04) FindByMolecularFeature C10 H16 N2 O4 12
1',2'-Dihydrochlorobactene 1',2'-Dihydrochlorobactene [ C40 H54, overall=62.57, db=62.57, Lipid ID=LMPR01070164, KEGG ID=C15910, METLIN ID=41419 ] 1',2'-Dihydrochlorobactene + 556.406 13.673332 62.57 C15910 (557.4139, 6778.94)(558.4163, 2116.67) FindByMolecularFeature C40 H54 12 LMPR01070164
1,7-Dimethyluric acid 1,7-Dimethyluric acid [ C7 H8 N4 O3, overall=96.86, db=96.86, KEGG ID=C16356, METLIN ID=61971, HMP ID=HMDB11103 ] 1,7-Dimethyluric acid - 196.0595 3.2197502 96.86 C16356 (195.0524, 70262.43)(196.0555, 6251.05)(197.0658, 1180.15) FindByMolecularFeature C7 H8 N4 O3 12 HMDB11103
1,7-Dimethyluric acid -3.8148334 1,7-Dimethyluric acid [ C7 H8 N4 O3, overall=98.75, db=98.75, KEGG ID=C16356, METLIN ID=61971, HMP ID=HMDB11103 ] 1,7-Dimethyluric acid -3.8148334 - 196.0595 3.8148334 98.75 C16356 (391.1109, 139698.02)(392.1134, 24189.63)(393.1155, 3919.01)(195.0528, 357801.8)(196.0554, 30552.48)(197.0575, 3269.19) FindByMolecularFeature C7 H8 N4 O3 12 HMDB11103
11S-hydroxy-hexadecanoic acid -11.607917 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=64.91, db=64.91, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid -11.607917 - 272.2343 11.607917 64.91 (271.2271, 4308.07)(272.2311, 1311.42) FindByMolecularFeature C16 H32 O3 12
17,20-dimethyl Prostaglandin F1? +12.982751 17,20-dimethyl Prostaglandin F1? [ C22 H40 O5, overall=47.51, db=47.51, METLIN ID=45618 ] 17,20-dimethyl Prostaglandin F1? +12.982751 + 384.2884 12.982751 47.51 (407.2766, 3268.2)(402.323, 2452.82) FindByMolecularFeature C22 H40 O5 12
2,3-Dihydroxy-6,7-Dichloroquinoxaline 2,3-Dihydroxy-6,7-Dichloroquinoxaline [ C8 H4 Cl2 N2 O2, overall=49.44, db=49.44, CAS ID=25983-13-5, METLIN ID=43902 ] 25983-13-5 2,3-Dihydroxy-6,7-Dichloroquinoxaline - 229.9673 0.81333333 49.44 (228.9601, 29075.63)(229.9615, 2719.51)(230.9587, 1257.0)(274.9643, 819.07) FindByMolecularFeature C8 H4 Cl2 N2 O2 12
2,4-Dichloro-3-oxoadipate -0.83158326 2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=60.10, db=60.10, KEGG ID=C18244, METLIN ID=72090 ] 2,4-Dichloro-3-oxoadipate -0.83158326 - 273.966 0.83158326 60.1 C18244 (272.9587, 165902.22)(273.9597, 52030.56)(274.9571, 49065.48)(275.9589, 8497.05)(276.9559, 4246.67) FindByMolecularFeature C6 H6 Cl2 O5 12
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.920082 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=68.56, db=68.56, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +12.920082 + 404.2567 12.920082 68.56 (427.2466, 5169.29)(428.2499, 1662.16)(429.2532, 1520.08)(422.2907, 2356.66) FindByMolecularFeature C24 H36 O5 12
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol [ C23 H40 O5, overall=99.14, db=99.14, Lipid ID=LMST04060001, METLIN ID=84906 ] 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol + 396.2876 12.294083 99.14 (419.2753, 1718.14)(397.2969, 4202.15)(398.3032, 1771.19)(414.321, 37384.94)(415.3242, 9771.73)(416.3266, 1911.42) FindByMolecularFeature C23 H40 O5 12 LMST04060001
2'-Deoxymugineic acid 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=97.62, db=97.62, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid + 304.1278 1.0765833 97.62 C15485 (305.135, 212074.86)(306.1381, 33522.16)(307.14, 6620.84) FindByMolecularFeature C12 H20 N2 O7 12
2-Hydroxyfelbamate 2-Hydroxyfelbamate [ C11 H14 N2 O5, overall=84.60, db=84.60, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ] 109482-32-8 2-Hydroxyfelbamate + 254.0911 1.1263334 84.6 C16582 (255.0981, 117266.07)(256.1013, 17042.38) FindByMolecularFeature C11 H14 N2 O5 12
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.622834 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=80.38, db=80.38, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.622834 + 390.2774 10.622834 80.38 C11637 (413.2662, 82554.83)(414.2701, 21513.25)(803.5422, 8875.77)(804.5469, 4368.55)(805.5586, 112300.06)(408.3116, 434411.56)(409.3143, 123908.73) FindByMolecularFeature C24 H38 O4 12
395.753@0.8863332 395.753@0.8863332 - 395.753 0.8863332 (790.5013, 3151.98)(850.5127, 3652.99)(836.5001, 3194.91)(837.5039, 1662.57)(838.4874, 5346.5)(394.7463, 11975.36)(440.7557, 879.69) FindByMolecularFeature 12
3-Acetamidopropanal +1.7176666 3-Acetamidopropanal [ C5 H9 N O2, overall=99.43, db=99.43, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +1.7176666 + 115.0634 1.7176666 99.43 C18170 (138.0527, 28880.77)(139.0556, 1025.06)(253.1167, 12072.68)(254.1215, 2190.63)(116.0708, 541884.8)(117.0739, 34582.2)(118.0829, 2370.8)(231.1348, 14277.08)(232.1407, 1608.8) FindByMolecularFeature C5 H9 N O2 12
3-maleylpyruvic acid 3-maleylpyruvic acid [ C7 H6 O6, overall=44.12, db=44.12, Lipid ID=LMFA01170065, KEGG ID=C02167, METLIN ID=45909 ] 3-maleylpyruvic acid - 232.0196 0.9639167 44.12 C02167 (231.0138, 8657.85)(291.0234, 8126.03)(277.013, 7097.79)(278.0155, 664.01)(279.015, 585.57) FindByMolecularFeature C7 H6 O6 12 LMFA01170065
4-Heptyloxyphenol +13.204749 4-Heptyloxyphenol [ C13 H20 O2, overall=84.35, db=84.35, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +13.204749 + 225.1734 13.204749 84.35 C14236 (208.1702, 4017.13)(226.1807, 35013.72)(227.1838, 5970.87) FindByMolecularFeature C13 H20 O2 12
4-methylthiazole-5-acetic-acid 4-methylthiazole-5-acetic-acid [ C6 H7 N O2 S, overall=36.98, db=36.98, CAS ID=5255-33-4, METLIN ID=1877 ] 5255-33-4 4-methylthiazole-5-acetic-acid - 157.0213 0.96258336 36.98 (359.0406, 1679.17)(360.0392, 832.98)(361.0357, 1490.27)(156.0152, 6697.16)(216.0379, 2943.2)(202.0194, 33723.03) FindByMolecularFeature C6 H7 N O2 S 12
509.63@0.89350003 509.63@0.89350003 - 509.63 0.89350003 (1018.2478, 2340.01)(1019.2643, 1402.82)(1020.2554, 2130.95)(508.6223, 9089.59)(509.6204, 3362.48)(510.6186, 4689.54) FindByMolecularFeature 12
526.655@6.526417 526.655@6.526417 + 526.655 6.526417 (527.6627, 256927.8)(528.6652, 35307.8)(529.6608, 1159.07) FindByMolecularFeature 12
5-Hydroxydopamine 5-Hydroxydopamine [ C8 H11 N O3, overall=79.55, db=79.55, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine + 169.0747 1.2087501 79.55 (170.082, 39646.16)(171.0843, 5020.05)(187.1082, 4872.22) FindByMolecularFeature C8 H11 N O3 12 HMDB04817
5-Methoxytryptophan +5.630333 5-Methoxytryptophan [ C12 H14 N2 O3, overall=85.95, db=85.95, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ] 2504-22-5 5-Methoxytryptophan +5.630333 + 234.1012 5.630333 85.95 (257.0906, 18158.73)(258.0934, 2680.89)(235.1085, 20459.97)(236.1125, 3439.75)(237.1119, 1406.19) FindByMolecularFeature C12 H14 N2 O3 12 HMDB02339
6,8-Dihydroxypurine -1.4388332 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=86.57, db=86.57, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine -1.4388332 - 152.0333 1.4388332 86.57 (151.0261, 60007.46)(152.0293, 4079.04) FindByMolecularFeature C5 H4 N4 O2 12 HMDB01182
629.7524@0.9179168 629.7524@0.9179168 - 629.7524 0.9179168 (628.7448, 3345.22)(629.7456, 1746.91)(630.7428, 1493.55) FindByMolecularFeature 12
777.2061@13.867415 777.2061@13.867415 + 777.2061 13.867415 (778.2129, 3922.56)(779.2116, 3133.87)(780.2089, 2254.17) FindByMolecularFeature 12
9,12-dioxo-dodecanoic acid 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=83.21, db=83.21, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid + 228.1368 5.4234996 83.21 (211.1337, 21544.15)(212.1362, 2602.62)(251.126, 16873.1)(252.132, 3392.52)(229.1441, 17707.64)(230.1464, 3933.33)(246.1732, 3947.51) FindByMolecularFeature C12 H20 O4 12 LMFA01060092
Acinoside Acinoside [ C28 H34 O14, overall=57.25, db=57.25, Lipid ID=LMPK12140338, METLIN ID=52822 ] Acinoside + 594.1947 13.153501 57.25 (595.203, 6667.48)(596.205, 3989.72)(597.199, 2765.31) FindByMolecularFeature C28 H34 O14 12 LMPK12140338
allopurinol allopurinol [ C5 H4 N4 O, overall=69.17, db=69.17, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol + 136.0384 1.40075 69.17 C06816 (159.028, 30433.74)(160.0305, 2000.19)(295.0665, 10719.08)(137.0458, 238377.98)(138.0488, 15596.29)(139.0505, 205948.08)(140.0538, 15044.05)(273.0856, 7127.97)(274.0973, 2709.25)(275.0886, 8952.25) FindByMolecularFeature C5 H4 N4 O 12
Allyxycarb -6.6863327 Allyxycarb [ C16 H22 N2 O2, overall=95.95, db=95.95, CAS ID=6392-46-7, KEGG ID=C18947, METLIN ID=72707 ] 6392-46-7 Allyxycarb -6.6863327 - 320.1726 6.6863327 95.95 C18947 (319.1653, 48067.51)(320.1686, 9000.05)(321.1703, 1280.5) FindByMolecularFeature C16 H22 N2 O2 12
Alteichin -1.3896666 Alteichin [ C20 H14 O6, overall=67.62, db=67.62, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ] 88899-62-1 Alteichin -1.3896666 - 350.0771 1.3896666 67.62 C10295 (349.07, 28189.76)(350.0733, 4126.46) FindByMolecularFeature C20 H14 O6 12
Amino acid(Arg-) Amino acid(Arg-) [ C6 H14 N4 O2, overall=93.97, db=93.97, KEGG ID=C02385, METLIN ID=63425 ] Amino acid(Arg-) + 174.1124 0.921 93.97 C02385 (197.1011, 13121.85)(175.1195, 879917.9)(176.1194, 68105.37)(177.1234, 6394.72) FindByMolecularFeature C6 H14 N4 O2 12
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=52.29, db=52.29, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe + 608.3202 7.3805003 52.29 (631.3113, 3365.34)(609.3275, 6173.19)(610.3303, 2757.3)(611.3432, 4063.43)(612.3445, 1144.01) FindByMolecularFeature C33 H44 N4 O7 12
C10 H18 Cl3 N4 O10 [ C10 H18 Cl3 N4 O10, overall=49.49, db=0.00, mfg=98.97 ] C10 H18 Cl3 N4 O10 - 459.0088 5.02825 49.49 (458.0015, 91192.64)(459.0047, 13760.56)(459.9988, 90768.38)(461.0018, 12457.21)(461.9963, 28591.35)(462.9993, 4269.92)(463.9973, 3564.55)(504.0059, 1522.82) FindByMolecularFeature C10 H18 Cl3 N4 O10 12
C10 H9 N5 +1.1986667 [ C10 H9 N5, overall=38.97, db=0.00, mfg=77.93 ] C10 H9 N5 +1.1986667 + 199.0853 1.1986667 38.97 (200.0926, 14250.24)(201.0902, 2954.21)(202.0836, 1843.82)(217.119, 7561.15)(218.1274, 1065.01) FindByMolecularFeature C10 H9 N5 12
C11 H11 N5 O +1.0155 [ C11 H11 N5 O, overall=35.33, db=0.00, mfg=70.66 ] C11 H11 N5 O +1.0155 + 229.0959 1.0155 35.33 (230.1032, 56711.21)(231.1041, 11891.62)(247.1293, 2406.19) FindByMolecularFeature C11 H11 N5 O 12
C12 H2 Cl2 N3 O7 S2 [ C12 H2 Cl2 N3 O7 S2, overall=44.58, db=0.00, mfg=89.17 ] C12 H2 Cl2 N3 O7 S2 - 433.8711 0.87425 44.58 (432.8635, 46233.14)(433.8673, 2978.36)(434.8611, 27905.33)(435.864, 2103.72)(436.8573, 6683.66) FindByMolecularFeature C12 H2 Cl2 N3 O7 S2 12
C12 H24 O4 [ C12 H24 O4, overall=23.34, db=0.00, mfg=46.69 ] C12 H24 O4 + 232.1683 9.325 23.34 (255.1575, 4567.82)(233.1752, 2355.11) FindByMolecularFeature C12 H24 O4 12
C13 H Cl N O3 S5 [ C13 H Cl N O3 S5, overall=33.47, db=0.00, mfg=66.93 ] C13 H Cl N O3 S5 - 413.8271 0.9066667 33.47 (412.8204, 5835.81)(413.8218, 1786.38)(414.8085, 2887.23) FindByMolecularFeature C13 H Cl N O3 S5 12
C13 H22 N4 O [ C13 H22 N4 O, overall=41.96, db=0.00, mfg=83.93 ] C13 H22 N4 O + 250.1785 5.9961667 41.96 (273.1673, 1377.66)(251.186, 16876.37)(252.1888, 3083.45) FindByMolecularFeature C13 H22 N4 O 12
C13 H3 N3 [ C13 H3 N3, overall=23.81, db=0.00, mfg=47.62 ] C13 H3 N3 - 201.0324 0.96158344 23.81 (200.0254, 2638.96)(260.0421, 5752.89) FindByMolecularFeature C13 H3 N3 12
C15 H6 N5 O16 [ C15 H6 N5 O16, overall=44.76, db=0.00, mfg=89.52 ] C15 H6 N5 O16 + 511.9803 6.4839997 44.76 (512.9873, 243719.94)(513.9898, 34564.33)(514.9892, 1317.54) FindByMolecularFeature C15 H6 N5 O16 12
C16 H31 N O [ C16 H31 N O, overall=23.55, db=0.00, mfg=47.10 ] C16 H31 N O + 253.2416 12.374416 23.55 (276.2323, 2740.28)(254.2482, 6171.63) FindByMolecularFeature C16 H31 N O 12
C16 H37 N16 O5 [ C16 H37 N16 O5, overall=39.74, db=0.00, mfg=79.48 ] C16 H37 N16 O5 + 533.3119 12.360084 39.74 (551.3459, 10726.51)(552.3486, 2856.9)(1084.656, 3415.86)(1085.6566, 2324.76) FindByMolecularFeature C16 H37 N16 O5 12
C17 H2 Cl2 O11 S5 [ C17 H2 Cl2 O11 S5, overall=23.81, db=0.00, mfg=47.62 ] C17 H2 Cl2 O11 S5 + 611.7627 0.8863333 23.81 (594.7598, 9732.05)(612.765, 9883.42) FindByMolecularFeature C17 H2 Cl2 O11 S5 12
C17 H24 N2 O4 [ C17 H24 N2 O4, overall=49.03, db=0.00, mfg=98.06 ] C17 H24 N2 O4 + 320.1736 6.7030005 49.03 (343.1631, 28258.4)(344.1669, 5532.84)(663.3365, 5660.26)(664.3384, 2208.97)(321.1814, 129767.55)(322.1845, 25589.09)(323.1876, 5717.44)(641.3538, 3040.85) FindByMolecularFeature C17 H24 N2 O4 12
C18 H27 N O4 [ C18 H27 N O4, overall=42.71, db=0.00, mfg=85.42 ] C18 H27 N O4 + 321.1943 11.40875 42.71 (344.1844, 1983.76)(322.2014, 30973.5)(323.2069, 5951.84)(324.2134, 1756.33) FindByMolecularFeature C18 H27 N O4 12
C20 H35 N15 O3 [ C20 H35 N15 O3, overall=41.06, db=0.00, mfg=82.12 ] C20 H35 N15 O3 + 533.3043 5.3040833 41.06 (534.3121, 14091.3)(535.3137, 3424.0) FindByMolecularFeature C20 H35 N15 O3 12
C20 H50 N16 O4 [ C20 H50 N16 O4, overall=40.52, db=0.00, mfg=81.04 ] C20 H50 N16 O4 + 578.4194 13.654083 40.52 (579.4266, 6845.12)(580.4299, 1835.52) FindByMolecularFeature C20 H50 N16 O4 12
C22 H49 N2 O18 [ C22 H49 N2 O18, overall=46.74, db=0.00, mfg=93.48 ] C22 H49 N2 O18 + 629.2991 3.4316666 46.74 (630.3064, 112857.07)(631.3094, 27081.0)(632.3156, 9168.41)(633.3205, 1725.89) FindByMolecularFeature C22 H49 N2 O18 12
C24 H42 N23 [ C24 H42 N23, overall=37.37, db=0.00, mfg=74.75 ] C24 H42 N23 + 652.4001 11.574416 37.37 (653.4059, 5292.99)(654.4089, 2112.68) FindByMolecularFeature C24 H42 N23 12
C24 H54 N23 O [ C24 H54 N23 O, overall=36.28, db=0.00, mfg=72.56 ] C24 H54 N23 O + 680.4877 14.364251 36.28 (681.4942, 6442.39)(682.4998, 2395.9) FindByMolecularFeature C24 H54 N23 O 12
C25 H33 N3 O6 [ C25 H33 N3 O6, overall=48.88, db=0.00, mfg=97.75 ] C25 H33 N3 O6 + 471.237 6.7221675 48.88 (494.2266, 11580.21)(495.2308, 3490.29)(472.2446, 37727.52)(473.2473, 10059.6)(474.2532, 2036.03) FindByMolecularFeature C25 H33 N3 O6 12
C27 H55 N8 O10 [ C27 H55 N8 O10, overall=49.12, db=0.00, mfg=98.24 ] C27 H55 N8 O10 + 651.4048 5.707417 49.12 (652.4121, 306713.78)(653.415, 94271.2)(654.4171, 23805.61)(655.419, 4338.12) FindByMolecularFeature C27 H55 N8 O10 12
C29 H52 N12 O2 [ C29 H52 N12 O2, overall=37.13, db=0.00, mfg=74.26 ] C29 H52 N12 O2 + 600.4344 13.635334 37.13 (601.4417, 6281.05)(602.4421, 2376.27) FindByMolecularFeature C29 H52 N12 O2 12
C29 H56 N3 S5 [ C29 H56 N3 S5, overall=38.61, db=0.00, mfg=77.23 ] C29 H56 N3 S5 + 606.3056 7.255333 38.61 (629.2961, 1912.07)(607.312, 7746.45)(608.3145, 2968.9)(609.3241, 2537.45) FindByMolecularFeature C29 H56 N3 S5 12
C29 H58 N8 O6 [ C29 H58 N8 O6, overall=37.71, db=0.00, mfg=75.42 ] C29 H58 N8 O6 + 614.4489 14.416 37.71 (615.4561, 8339.19)(616.4593, 2536.81) FindByMolecularFeature C29 H58 N8 O6 12
C3 H4 O5 S3 [ C3 H4 O5 S3, overall=38.02, db=0.00, mfg=76.03 ] C3 H4 O5 S3 - 215.9211 0.9076666 38.02 (430.8339, 9279.15)(431.8338, 3011.02)(432.8309, 2774.46)(214.9141, 12865.43)(215.9136, 1657.2)(216.9132, 1844.59) FindByMolecularFeature C3 H4 O5 S3 12
C3 H9 N S2 [ C3 H9 N S2, overall=30.14, db=0.00, mfg=60.27 ] C3 H9 N S2 + 123.0171 0.8359167 30.14 (124.0248, 393862.72)(125.0261, 67007.13)(141.0512, 3882.6) FindByMolecularFeature C3 H9 N S2 12
C30 H56 N15 O2 [ C30 H56 N15 O2, overall=37.53, db=0.00, mfg=75.06 ] C30 H56 N15 O2 + 658.4755 14.380166 37.53 (659.4822, 7143.37)(660.4855, 2470.59) FindByMolecularFeature C30 H56 N15 O2 12
C31 H67 N10 O4 [ C31 H67 N10 O4, overall=23.81, db=0.00, mfg=47.62 ] C31 H67 N10 O4 + 643.5377 0.89908344 23.81 (666.5239, 13306.71)(1310.0685, 7953.47)(1305.1187, 3192.41) FindByMolecularFeature C31 H67 N10 O4 12
C36 H40 N6 O2 [ C36 H40 N6 O2, overall=37.13, db=0.00, mfg=74.27 ] C36 H40 N6 O2 + 588.3195 12.846584 37.13 (589.3283, 11167.16)(590.3309, 4486.45) FindByMolecularFeature C36 H40 N6 O2 12
C38 H72 Cl O11 S2 [ C38 H72 Cl O11 S2, overall=33.58, db=0.00, mfg=67.16 ] C38 H72 Cl O11 S2 - 803.4202 0.89133334 33.58 (802.4121, 11224.68)(803.4195, 6890.51)(804.4094, 7556.49) FindByMolecularFeature C38 H72 Cl O11 S2 12
C38 H80 Cl N9 O S [ C38 H80 Cl N9 O S, overall=23.81, db=0.00, mfg=47.61 ] C38 H80 Cl N9 O S + 745.589 13.735416 23.81 (768.5788, 16879.85)(746.5965, 29638.75) FindByMolecularFeature C38 H80 Cl N9 O S 12
C39 H47 N8 O [ C39 H47 N8 O, overall=32.35, db=0.00, mfg=64.70 ] C39 H47 N8 O + 643.3878 12.531917 32.35 (644.3939, 3760.02)(645.398, 2100.57) FindByMolecularFeature C39 H47 N8 O 12
C4 H5 O S [ C4 H5 O S, overall=23.75, db=0.00, mfg=47.50 ] C4 H5 O S + 101.0055 0.81850004 23.75 (102.0128, 6138.43)(119.0398, 10557.29) FindByMolecularFeature C4 H5 O S 12
C42 H40 N2 O4 [ C42 H40 N2 O4, overall=31.14, db=0.00, mfg=62.28 ] C42 H40 N2 O4 + 636.2977 13.449332 31.14 (659.2867, 2802.42)(637.3053, 1271.95)(654.3317, 5606.95)(655.3373, 3127.44) FindByMolecularFeature C42 H40 N2 O4 12
C44 H61 N O8 [ C44 H61 N O8, overall=47.45, db=0.00, mfg=94.90 ] C44 H61 N O8 + 731.4395 12.502334 47.45 (732.4474, 7948.83)(733.4506, 3774.66)(734.4533, 1416.1) FindByMolecularFeature C44 H61 N O8 12
C45 H75 N6 O12 [ C45 H75 N6 O12, overall=49.66, db=0.00, mfg=99.33 ] C45 H75 N6 O12 + 891.545 10.609584 49.66 (892.5523, 50094.86)(893.5554, 26072.42)(894.5577, 8321.7)(895.5598, 1526.2) FindByMolecularFeature C45 H75 N6 O12 12
C47 H77 Cl N2 O10 [ C47 H77 Cl N2 O10, overall=49.86, db=0.00, mfg=99.71 ] C47 H77 Cl N2 O10 + 864.5261 10.609666 49.86 (865.534, 90933.9)(866.537, 47643.84)(867.5345, 42110.12)(868.5357, 18317.17)(869.5362, 5321.67) FindByMolecularFeature C47 H77 Cl N2 O10 12
C5 H2 N S2 [ C5 H2 N S2, overall=22.52, db=0.00, mfg=45.04 ] C5 H2 N S2 + 139.9623 0.8856666 22.52 (162.9514, 9987.06)(302.9129, 4780.08) FindByMolecularFeature C5 H2 N S2 12
C53 H79 N6 O [ C53 H79 N6 O, overall=30.42, db=0.00, mfg=60.84 ] C53 H79 N6 O + 815.6361 14.640083 30.42 (816.6395, 2782.05)(817.6421, 1957.72) FindByMolecularFeature C53 H79 N6 O 12
C8 H5 Cl O11 S [ C8 H5 Cl O11 S, overall=46.74, db=0.00, mfg=93.49 ] C8 H5 Cl O11 S + 343.9234 0.8810833 46.74 (366.9132, 55009.23)(367.9169, 3411.88)(368.9097, 18742.33)(710.8292, 9710.21) FindByMolecularFeature C8 H5 Cl O11 S 12
C9 H8 N O2 S4 [ C9 H8 N O2 S4, overall=42.57, db=0.00, mfg=85.14 ] C9 H8 N O2 S4 - 289.9435 0.82933336 42.57 (288.9361, 65447.97)(289.939, 13388.32)(290.9352, 11767.6)(291.941, 1175.85) FindByMolecularFeature C9 H8 N O2 S4 12
cyclandelate -10.770583 cyclandelate [ C17 H24 O3, overall=76.09, db=76.09, CAS ID=456-59-7, METLIN ID=3970 ] 456-59-7 cyclandelate -10.770583 - 276.172 10.770583 76.09 (275.1647, 4225.05)(276.1688, 1070.55) FindByMolecularFeature C17 H24 O3 12
Demeton-S-methyl Demeton-S-methyl [ C6 H15 O3 P S2, overall=32.59, db=32.59, CAS ID=919-86-8, KEGG ID=C18655, METLIN ID=72441 ] 919-86-8 Demeton-S-methyl - 230.0224 0.9629167 32.59 C18655 (229.0175, 2327.16)(289.0359, 9471.81)(275.0151, 8768.64) FindByMolecularFeature C6 H15 O3 P S2 12
Diethylene glycol Diethylene glycol [ C4 H10 O3, overall=87.65, db=87.65, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol + 106.063 1.6365832 87.65 C14689 (89.0597, 4255.95)(129.0526, 16857.54)(130.0519, 3800.49)(107.0702, 52762.33)(108.0736, 2683.68)(124.0969, 64863.55)(125.1003, 3370.12)(213.1277, 1595.65) FindByMolecularFeature C4 H10 O3 12
dihydro-?-ergocryptine dihydro-?-ergocryptine [ C32 H43 N5 O5, overall=51.34, db=51.34, CAS ID=, METLIN ID=4043 ] dihydro-?-ergocryptine + 577.3308 5.445833 51.34 (578.3375, 11220.66)(579.3413, 3052.82) FindByMolecularFeature C32 H43 N5 O5 12
DL-Serine DL-Serine [ C3 H7 N O3, overall=47.50, db=47.50, CAS ID=302-84-1, KEGG ID=C00716, METLIN ID=65527 ] 302-84-1 DL-Serine + 105.0426 0.9145834 47.5 C00716 (88.0393, 2897.89)(128.0317, 7746.18)(106.05, 27683.48) FindByMolecularFeature C3 H7 N O3 12
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.689999 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=67.36, db=67.36, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.689999 + 414.2041 10.689999 67.36 C15440 (437.1936, 3531.24)(438.1986, 1308.17)(415.2116, 3936.27)(416.2147, 1519.8) FindByMolecularFeature C24 H30 O6 12
Hexanoylglycine +1.6102499 Hexanoylglycine [ C8 H15 N O3, overall=78.22, db=78.22, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +1.6102499 + 173.106 1.6102499 78.22 (196.0986, 9149.39)(197.0984, 3440.63)(174.1126, 22623.16)(175.1145, 3165.14) FindByMolecularFeature C8 H15 N O3 12 HMDB00701
His Pro His Pro [ C11 H16 N4 O3, overall=68.02, db=68.02, METLIN ID=23935 ] His Pro + 252.1216 3.988 68.02 (253.129, 6337.07)(254.1383, 1429.61)(255.134, 3545.38)(270.1553, 8828.7)(271.1614, 1863.67) FindByMolecularFeature C11 H16 N4 O3 12
Hydroxyatrazine Hydroxyatrazine [ C8 H15 N5 O, overall=94.49, db=94.49, CAS ID=2163-68-0, KEGG ID=C06552, METLIN ID=66427 ] 2163-68-0 Hydroxyatrazine + 219.1126 2.71575 94.49 C06552 (220.1161, 268664.84)(221.1197, 32953.26)(222.1181, 1815.69) FindByMolecularFeature C8 H15 N5 O 12
I-Urobilin I-Urobilin [ C33 H42 N4 O6, overall=98.77, db=98.77, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin + 590.3109 6.9002495 98.77 C05794 (1203.605, 1328.24)(591.3182, 95393.73)(592.3214, 37302.73)(593.3244, 8436.96)(1181.6239, 4862.24)(1182.627, 3967.53)(1183.6383, 2098.14) FindByMolecularFeature C33 H42 N4 O6 12 HMDB04160
L-Alanine, N-propyl- +1.9420003 L-Alanine, N-propyl- [ C6 H13 N O2, overall=99.45, db=99.45, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +1.9420003 + 131.0949 1.9420003 99.45 (154.0845, 3020.21)(132.1021, 176895.38)(133.1052, 12631.16)(134.1125, 1333.9) FindByMolecularFeature C6 H13 N O2 12
L-Homotyrosine L-Homotyrosine [ C10 H13 N O3, overall=48.39, db=48.39, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine + 195.0908 1.38125 48.39 C18622 (413.176, 1569.0)(196.0982, 13821.96)(197.0972, 4541.33)(213.1244, 15273.73)(214.1186, 4350.21)(391.1904, 1465.42) FindByMolecularFeature C10 H13 N O3 12
Linoleamide Linoleamide [ C18 H33 N O, overall=29.39, db=29.39, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ] Linoleamide + 279.2566 12.563416 29.39 (302.2455, 2670.8)(280.2645, 6422.4)(281.2569, 3304.54) FindByMolecularFeature C18 H33 N O 12 LMFA08010008
L-isoleucyl-L-proline +4.1059165 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=84.35, db=84.35, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +4.1059165 + 228.1482 4.1059165 84.35 (251.1369, 2710.72)(229.1555, 153253.45)(230.1586, 19576.93)(457.2992, 1721.0) FindByMolecularFeature C11 H20 N2 O3 12 HMDB11174
LY255283 +11.94 LY255283 [ C19 H28 N4 O3, overall=73.55, db=73.55, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +11.94 + 360.2168 11.94 73.55 (383.204, 5695.81)(384.2085, 1593.72)(361.2254, 2864.79)(378.2512, 1914.94) FindByMolecularFeature C19 H28 N4 O3 12
Lys Lys Trp -9.709167 Lys Lys Trp [ C23 H36 N6 O4, overall=97.07, db=97.07, METLIN ID=23569 ] Lys Lys Trp -9.709167 - 460.2785 9.709167 97.07 (459.2715, 17109.93)(460.275, 4423.26)(461.2784, 864.27) FindByMolecularFeature C23 H36 N6 O4 12
Macaflavone II Macaflavone II [ C26 H26 O6, overall=32.31, db=32.31, Lipid ID=LMPK12111565, METLIN ID=49984 ] Macaflavone II + 434.1703 6.2131658 32.31 (457.1594, 3682.72)(452.2045, 2079.53) FindByMolecularFeature C26 H26 O6 12 LMPK12111565
Metipranolol Metipranolol [ C17 H27 N O4, overall=49.66, db=49.66, CAS ID=22664-55-7, KEGG ID=C07915, METLIN ID=66765 ] 22664-55-7 Metipranolol + 309.1959 11.418584 49.66 C07915 (310.2026, 6325.01)(311.2072, 2589.87) FindByMolecularFeature C17 H27 N O4 12
Myxochelin B Myxochelin B [ C20 H25 N3 O6, overall=79.17, db=79.17, KEGG ID=C12221, METLIN ID=69372 ] Myxochelin B - 449.1801 10.016666 79.17 C12221 (448.1727, 4118.0)(449.1738, 955.9) FindByMolecularFeature C20 H25 N3 O6 12
N2-Acetyl-L-aminoadipate N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=45.61, db=45.61, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate + 203.0804 3.1592503 45.61 C12986 (226.0705, 3189.41)(204.0873, 8967.43) FindByMolecularFeature C8 H13 N O5 12
Neoilludin A +6.2085004 Neoilludin A [ C15 H22 O6, overall=71.42, db=71.42, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A +6.2085004 + 298.1436 6.2085004 71.42 C19956 (281.14, 2093.95)(321.1326, 12803.42)(322.1363, 2644.35)(299.1503, 6604.97)(316.1761, 1829.47) FindByMolecularFeature C15 H22 O6 12
Neolinderatone +12.375583 Neolinderatone [ C35 H44 O4, overall=57.76, db=57.76, Lipid ID=LMPK12140211, METLIN ID=52700 ] Neolinderatone +12.375583 + 511.299 12.375583 57.76 (529.3335, 8078.35)(530.3367, 1898.24)(1040.6299, 4546.01)(1041.6339, 3417.15)(1042.6371, 1397.15) FindByMolecularFeature C35 H44 O4 12 LMPK12140211
N-Methylanthranilic Acid N-Methylanthranilic Acid [ C8 H9 N O2, overall=86.46, db=86.46, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid + 151.0637 1.0490001 86.46 C03005 (325.1192, 1775.34)(152.0706, 15079.19)(153.0739, 2126.16)(169.0975, 122531.83)(170.1008, 12617.82) FindByMolecularFeature C8 H9 N O2 12
N-Nitrosoguvacoline N-Nitrosoguvacoline [ C7 H10 N2 O3, overall=83.66, db=83.66, CAS ID=55557-02-3, KEGG ID=C19482, METLIN ID=73176 ] 55557-02-3 N-Nitrosoguvacoline + 170.0697 1.0978334 83.66 C19482 (193.0587, 4734.04)(171.0773, 425232.16)(172.08, 37920.33) FindByMolecularFeature C7 H10 N2 O3 12
N-oleoyl glutamine -13.7211685 N-oleoyl glutamine [ C23 H42 N2 O4, overall=50.46, db=50.46, Lipid ID=LMFA08020128, METLIN ID=75510 ] N-oleoyl glutamine -13.7211685 - 456.3248 13.7211685 50.46 (455.3167, 4177.37)(456.3075, 2220.21) FindByMolecularFeature C23 H42 N2 O4 12 LMFA08020128
N-stearoyl tyrosine N-stearoyl tyrosine [ C27 H45 N O4, overall=99.28, db=99.28, Lipid ID=LMFA08020100, METLIN ID=75482 ] N-stearoyl tyrosine + 447.3349 6.643334 99.28 (448.3421, 60242.73)(449.3451, 18616.76)(450.347, 3477.04) FindByMolecularFeature C27 H45 N O4 12 LMFA08020100
Otonecine Otonecine [ C9 H15 N O3, overall=46.19, db=46.19, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine + 185.1061 1.6239165 46.19 C10356 (208.0992, 4039.16)(393.2001, 1566.38)(186.113, 21939.14)(203.1397, 13598.59)(204.1397, 2531.07)(388.247, 3181.49) FindByMolecularFeature C9 H15 N O3 12
PA(18:2(9Z,12Z)/12:0) PA(18:2(9Z,12Z)/12:0) [ C33 H61 O8 P, overall=58.44, db=58.44, Lipid ID=LMGP10010338, METLIN ID=81504 ] PA(18:2(9Z,12Z)/12:0) + 638.3905 12.288333 58.44 (639.3969, 6649.58)(640.4005, 2951.96) FindByMolecularFeature C33 H61 O8 P 12 LMGP10010338
PE(O-16:0/18:3(9Z,12Z,15Z)) PE(O-16:0/18:3(9Z,12Z,15Z)) [ C39 H74 N O7 P, overall=48.83, db=48.83, Lipid ID=LMGP02020098, METLIN ID=77577 ] PE(O-16:0/18:3(9Z,12Z,15Z)) + 721.4978 12.185582 48.83 (722.5047, 7483.39)(723.5084, 3071.14) FindByMolecularFeature C39 H74 N O7 P 12 LMGP02020098
PG(O-16:0/20:2(11Z,14Z)) -10.588583 PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=99.29, db=99.29, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) -10.588583 - 806.5668 10.588583 99.29 (805.5595, 184114.58)(806.5627, 90021.95)(807.5656, 25949.06)(808.5703, 6899.89) FindByMolecularFeature C42 H81 O9 P 12 LMGP04020013
Phytuberin -14.090084 Phytuberin [ C17 H26 O4, overall=84.82, db=84.82, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -14.090084 - 294.1826 14.090084 84.82 C09709 (293.1753, 8275.62)(294.1788, 1435.99) FindByMolecularFeature C17 H26 O4 12
PI(12:0/20:4(5Z,8Z,11Z,14Z)) +12.485749 PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=79.68, db=79.68, Lipid ID=LMGP06010030, METLIN ID=80052 ] PI(12:0/20:4(5Z,8Z,11Z,14Z)) +12.485749 + 819.492 12.485749 79.68 (820.5009, 11122.51)(821.5045, 5690.1)(822.506, 2036.09) FindByMolecularFeature C41 H71 O13 P 12 LMGP06010030
Picolinic acid Picolinic acid [ C6 H5 N O2, overall=97.54, db=97.54, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ] 98-98-6 Picolinic acid + 123.0322 1.388 97.54 C10164 (124.0395, 210314.16)(125.043, 16536.54)(126.0521, 2661.94) FindByMolecularFeature C6 H5 N O2 12
Prostaglandin E2 p-benzamidophenyl ester Prostaglandin E2 p-benzamidophenyl ester [ C33 H41 N O6, overall=97.63, db=97.63, CAS ID=57790-53-1, METLIN ID=45605 ] 57790-53-1 Prostaglandin E2 p-benzamidophenyl ester + 547.2933 12.839748 97.63 (548.3012, 21256.34)(549.3042, 7375.23)(550.3093, 1791.71) FindByMolecularFeature C33 H41 N O6 12
PS(18:0/0:0) +11.664083 PS(18:0/0:0) [ C24 H48 N O9 P, overall=80.14, db=80.14, Lipid ID=LMGP03050006, METLIN ID=78834 ] PS(18:0/0:0) +11.664083 + 525.307 11.664083 80.14 (543.3407, 12599.22)(544.3438, 3448.8)(1068.6442, 2351.94)(1069.6504, 1862.87) FindByMolecularFeature C24 H48 N O9 P 12 LMGP03050006
PS(P-16:0/0:0) +11.6375 PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=47.45, db=47.45, Lipid ID=LMGP03070003, METLIN ID=78866 ] PS(P-16:0/0:0) +11.6375 + 481.2802 11.6375 47.45 (499.314, 5344.93)(980.5904, 2082.88) FindByMolecularFeature C22 H44 N O8 P 12 LMGP03070003
Rishitin -13.428584 Rishitin [ C14 H22 O2, overall=74.14, db=74.14, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -13.428584 - 222.1614 13.428584 74.14 C09715 (221.1542, 4844.21)(222.1579, 1126.21) FindByMolecularFeature C14 H22 O2 12
Sarcostin Sarcostin [ C21 H34 O6, overall=68.01, db=68.01, CAS ID=18607-76-6, KEGG ID=C17770, METLIN ID=71890 ] 18607-76-6 Sarcostin - 382.2374 11.893917 68.01 C17770 (381.2304, 5244.8)(382.2334, 1477.79) FindByMolecularFeature C21 H34 O6 12
Sucralose -5.0278335 Sucralose [ C12 H19 Cl3 O8, overall=94.70, db=94.70, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ] 56038-13-2 Sucralose -5.0278335 - 396.0131 5.0278335 94.7 C12285 (791.0213, 36159.91)(792.0243, 10449.45)(793.0183, 76920.6)(794.0217, 19829.5)(795.016, 60812.5)(796.0189, 16163.85)(797.0133, 28288.61)(798.0163, 8065.78)(799.0107, 8300.12)(395.006, 98247.0)(396.0094, 12930.91)(397.0034, 100951.65)(398.0068, 13440.85)(399.0008, 31772.03)(400.0045, 4146.01)(400.999, 3705.09)(402.0041, 452.71)(455.0257, 1548.03)(441.0114, 161860.67)(442.0145, 24508.3)(443.0087, 153593.05)(444.0117, 21330.41)(445.0064, 49830.93)(446.0093, 7282.61)(447.0043, 6017.57)(448.0085, 965.19) FindByMolecularFeature C12 H19 Cl3 O8 12
Triethylene glycol diglycidyl ether Triethylene glycol diglycidyl ether [ C12 H22 O6, overall=76.29, db=76.29, CAS ID=1954-28-5, KEGG ID=C19537, METLIN ID=73214 ] 1954-28-5 Triethylene glycol diglycidyl ether + 262.1423 5.9083323 76.29 C19537 (245.1397, 3897.34)(285.1318, 9065.84)(286.1356, 1658.52)(263.1494, 1536.08)(280.1759, 3510.28)(281.1743, 615.48) FindByMolecularFeature C12 H22 O6 12
Trp Met Trp -3.4133332 Trp Met Trp [ C27 H31 N5 O4 S, overall=68.43, db=68.43, METLIN ID=23411 ] Trp Met Trp -3.4133332 - 567.215 3.4133332 68.43 (566.2077, 7751.31)(567.208, 920.95)(568.21, 764.02) FindByMolecularFeature C27 H31 N5 O4 S 12
Ursodeoxycholic acid 3-sulfate +5.1470838 Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=63.07, db=63.07, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate +5.1470838 + 489.2783 5.1470838 63.07 (490.2851, 18174.86)(491.289, 4165.17) FindByMolecularFeature C24 H40 O7 S 12 LMST05020033
Val Leu Val Leu [ C11 H22 N2 O3, overall=95.11, db=95.11, METLIN ID=23950 ] Val Leu + 230.1638 3.932 95.11 (253.1525, 11880.64)(254.1534, 2412.67)(483.3162, 1908.55)(231.1714, 322396.44)(232.1744, 43783.77)(233.1764, 4467.61)(461.3337, 25024.19)(462.3374, 6432.66) FindByMolecularFeature C11 H22 N2 O3 12
Val Val Val Val [ C10 H20 N2 O3, overall=95.45, db=95.45, METLIN ID=23988 ] Val Val + 216.1481 3.4034166 95.45 (239.138, 5243.04)(240.1371, 2198.26)(241.1272, 1356.09)(455.2832, 3558.85)(217.1557, 442440.4)(218.1586, 52030.55)(219.1604, 6114.56)(433.3017, 6433.67)(434.3055, 1766.43) FindByMolecularFeature C10 H20 N2 O3 12
VPGPR Enterostatin +6.569 VPGPR Enterostatin [ C23 H40 N8 O6, overall=64.20, db=64.20, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ] 144964-56-7 VPGPR Enterostatin +6.569 + 541.3308 6.569 64.2 (542.338, 249531.19)(543.3405, 38451.48)(544.3388, 1466.01) FindByMolecularFeature C23 H40 N8 O6 12 HMDB03577
W123 W123 [ C17 H26 N2 O3, overall=98.77, db=98.77, METLIN ID=64710 ] W123 + 306.1952 7.54275 98.77 (329.1841, 252376.4)(330.1871, 48938.64)(331.1897, 6033.07)(635.3787, 312825.78)(636.3815, 120419.56)(637.3834, 26140.55)(638.3859, 4229.09)(307.2021, 1153010.0)(308.2056, 231402.12)(309.208, 27104.15)(310.213, 3632.79)(613.3954, 45362.09)(614.3992, 17549.22)(615.4031, 4692.97) FindByMolecularFeature C17 H26 N2 O3 12
(-)-Kanshone A (-)-Kanshone A [ C15 H24 O2, overall=60.81, db=60.81, METLIN ID=53426 ] (-)-Kanshone A + 236.1787 10.704818 60.81 (259.1674, 3777.83)(237.1855, 6035.76)(238.1881, 2029.1)(254.2128, 5151.34) FindByMolecularFeature C15 H24 O2 11
(+)-2,5-epi Goniothalesdiol (+)-2,5-epi Goniothalesdiol [ C14 H18 O5, overall=83.79, db=83.79, METLIN ID=64661 ] (+)-2,5-epi Goniothalesdiol + 244.1319 6.567455 83.79 (227.1279, 3571.04)(267.1227, 17848.11)(268.1271, 3082.1)(245.1399, 2608.53)(262.1654, 10136.52)(263.1679, 2423.04) FindByMolecularFeature C14 H18 O5 11
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.8551817 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=92.17, db=92.17, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.8551817 - 408.2858 7.8551817 92.17 (407.2788, 16934.33)(408.2817, 4123.64)(409.2854, 931.41)(453.2837, 2211.21) FindByMolecularFeature C24 H40 O5 11
(5-Phenyl-1,2,4-triazol-3-yl)urea (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=96.53, db=96.53, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea + 203.0804 1.3960909 96.53 C15383 (226.0697, 173392.83)(227.0734, 14214.28)(429.1483, 33434.5)(430.1524, 6457.26)(431.1609, 1784.76)(204.0879, 345948.2)(205.091, 32289.72)(206.0958, 6224.74)(207.1046, 551.36)(407.1696, 2846.97)(408.185, 1506.91) FindByMolecularFeature C9 H9 N5 O 11
?,?-Trehalose ?,?-Trehalose [ C12 H22 O11, overall=82.23, db=82.23, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ] 99-20-7 ?,?-Trehalose + 342.1163 1.0438184 82.23 C01083 (365.1056, 70137.0)(366.1104, 9724.5)(343.1253, 2733.23)(360.1507, 9738.21)(361.1564, 2196.15) FindByMolecularFeature C12 H22 O11 11
11S-hydroxy-hexadecanoic acid 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=84.80, db=84.80, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid - 272.234 11.300091 84.8 (271.2273, 19781.62)(272.2306, 3701.99) FindByMolecularFeature C16 H32 O3 11
137.9565@0.8172727 137.9565@0.8172727 - 137.9565 0.8172727 (334.93, 825.51)(136.9492, 4858.18)(182.9548, 8678.68)(183.956, 444.15)(184.9532, 316.17) FindByMolecularFeature 11
15-Oxo-5?-cholan-24-oic Acid +10.609545 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=96.87, db=96.87, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid +10.609545 + 374.2824 10.609545 96.87 (357.2798, 417036.0)(358.2827, 119405.72)(359.2857, 15885.22)(360.2843, 2556.48)(375.2894, 35471.48)(376.2958, 9518.53)(377.2993, 1885.27)(392.3129, 1532.17)(749.5732, 1764.21) FindByMolecularFeature C24 H38 O3 11
1-Hexadecylamine 1-Hexadecylamine [ C16 H35 N, overall=83.26, db=83.26, CAS ID=143-27-1, METLIN ID=4110 ] 143-27-1 1-Hexadecylamine + 241.2775 11.463363 83.26 (242.2847, 9647.12)(243.2888, 1949.66) FindByMolecularFeature C16 H35 N 11
241.0976@1.3506364 241.0976@1.3506364 + 241.0976 1.3506364 (242.1065, 12931.36)(243.1006, 5019.71)(259.1303, 12483.49)(260.1255, 4284.7) FindByMolecularFeature 11
26:6(8Z,11Z,14Z,17Z,20Z,23Z) 26:6(8Z,11Z,14Z,17Z,20Z,23Z) [ C26 H40 O2, overall=58.30, db=58.30, Lipid ID=LMFA01030838, METLIN ID=74374 ] 26:6(8Z,11Z,14Z,17Z,20Z,23Z) + 401.3319 13.735183 58.3 (402.3392, 5263.86)(403.3424, 1975.48) FindByMolecularFeature C26 H40 O2 11 LMFA01030838
2-Amino-5-oxohexanoate +1.0189091 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=86.19, db=86.19, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +1.0189091 + 145.0743 1.0189091 86.19 C05825 (168.0655, 19202.99)(169.0687, 2322.39)(146.0815, 1016749.75)(147.0841, 85328.75) FindByMolecularFeature C6 H11 N O3 11
2-Dehydro-3-deoxy-L-rhamnonate -1.3795455 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=82.54, db=82.54, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate -1.3795455 - 162.0526 1.3795455 82.54 C03979 (323.0977, 6509.99)(324.1009, 1123.18)(369.1029, 13029.07)(370.106, 2627.12)(161.0455, 15773.68)(162.0501, 1476.03)(221.0668, 852.76) FindByMolecularFeature C6 H10 O5 11
2E-hexenol +2.9462729 2E-hexenol [ C6 H12 O, overall=87.91, db=87.91, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +2.9462729 + 117.1154 2.9462729 87.91 (118.1227, 128119.5)(119.1259, 9561.2) FindByMolecularFeature C6 H12 O 11 LMFA05000060
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.993818 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=96.10, db=96.10, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.993818 - 388.2601 9.993818 96.1 (775.5142, 15935.61)(776.5172, 8519.7)(777.5202, 2431.46)(778.5219, 359.1)(387.253, 119614.66)(388.2561, 30636.04)(389.2586, 4464.4)(433.258, 38044.15)(434.2615, 10211.58)(435.264, 2121.49) FindByMolecularFeature C24 H36 O4 11
3-Dehydrocarnitine +1.0832727 3-Dehydrocarnitine [ C7 H14 N O3, overall=78.40, db=78.40, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +1.0832727 + 159.0899 1.0832727 78.4 C02636 (182.0799, 5742.09)(160.0972, 120079.77)(161.0992, 15332.31)(177.1243, 6282.19) FindByMolecularFeature C7 H14 N O3 11
3-ketosphingosine +11.909453 3-ketosphingosine [ C18 H35 N O2, overall=47.58, db=47.58, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ] 19767-16-9 3-ketosphingosine +11.909453 + 297.2663 11.909453 47.58 C06121 (280.263, 4227.65)(320.2559, 10494.52)(298.2737, 10361.0)(299.2731, 1802.6) FindByMolecularFeature C18 H35 N O2 11
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone [ C10 H13 N3 O3, overall=88.14, db=88.14, CAS ID=76014-82-9, KEGG ID=C19602, METLIN ID=73257 ] 76014-82-9 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone + 223.0972 3.408818 88.14 C19602 (206.0934, 8868.33)(207.0963, 2086.24)(246.0869, 2107.44)(224.104, 63688.66)(225.1085, 7735.94)(226.1145, 1152.28)(464.2249, 4799.07)(447.2067, 6305.47)(448.2085, 2257.78) FindByMolecularFeature C10 H13 N3 O3 11
420.7543@5.9201818 420.7543@5.9201818 + 420.7543 5.9201818 (421.7616, 144684.2)(422.7647, 10247.04)(438.783, 179125.36)(439.7857, 13042.08) FindByMolecularFeature 11
4-Carboxy-4-hydroxy-2-oxoadipate 4-Carboxy-4-hydroxy-2-oxoadipate [ C7 H8 O8, overall=57.50, db=57.50, KEGG ID=C04115, METLIN ID=66119 ] 4-Carboxy-4-hydroxy-2-oxoadipate - 280.0456 1.6384546 57.5 C04115 (279.0384, 36875.19)(280.0421, 4096.35)(281.0361, 11790.02)(282.0402, 605.79) FindByMolecularFeature C7 H8 O8 11
4-Heptyloxyphenol -9.613728 4-Heptyloxyphenol [ C13 H20 O2, overall=85.56, db=85.56, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol -9.613728 - 208.146 9.613728 85.56 C14236 (207.1387, 7123.68)(208.1415, 1077.38) FindByMolecularFeature C13 H20 O2 11
4-Hydroxyethinylestradiol -10.402818 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=72.91, db=72.91, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol -10.402818 - 312.175 10.402818 72.91 (311.1676, 33174.18)(312.1712, 5990.77)(313.1677, 2277.56) FindByMolecularFeature C20 H24 O3 11
4-Phospho-N-pantothenoylcysteine 4-Phospho-N-pantothenoylcysteine [ C12 H23 N2 O9 P S, overall=48.35, db=48.35, METLIN ID=6014, HMP ID=HMDB01117 ] 4-Phospho-N-pantothenoylcysteine - 402.0839 6.471819 48.35 (401.0769, 3133.51)(402.0793, 1418.98) FindByMolecularFeature C12 H23 N2 O9 P S 11 HMDB01117
5,7-Dimethoxy-6-C-methylflavanone 5,7-Dimethoxy-6-C-methylflavanone [ C18 H18 O4, overall=97.92, db=97.92, Lipid ID=LMPK12140197, METLIN ID=52686 ] 5,7-Dimethoxy-6-C-methylflavanone - 298.1197 7.765546 97.92 (297.1125, 33052.93)(298.1163, 6777.53)(299.1178, 1034.44) FindByMolecularFeature C18 H18 O4 11 LMPK12140197
501.6416@0.89290905 501.6416@0.89290905 - 501.6416 0.89290905 (1002.2656, 2590.41)(1003.2835, 1644.6)(1004.267, 2671.51)(500.6345, 44062.98)(501.6335, 3725.12)(502.6316, 61562.43)(503.6299, 3985.46)(504.6285, 47028.85)(505.6307, 1430.4)(506.6256, 21763.95)(507.6339, 777.26)(508.6236, 7877.54) FindByMolecularFeature 11
5-Methoxy-3-hydroxyanthranilate 5-Methoxy-3-hydroxyanthranilate [ C8 H9 N O4, overall=98.23, db=98.23, KEGG ID=C11466, METLIN ID=69051 ] 5-Methoxy-3-hydroxyanthranilate - 183.0532 2.9932725 98.23 C11466 (182.0459, 40102.05)(183.0492, 4611.08)(184.0527, 597.35) FindByMolecularFeature C8 H9 N O4 11
6-Acetamido-3-oxohexanoate 6-Acetamido-3-oxohexanoate [ C8 H13 N O4, overall=69.71, db=69.71, KEGG ID=C03682, METLIN ID=66023 ] 6-Acetamido-3-oxohexanoate + 187.0848 1.0807273 69.71 C03682 (188.0928, 23293.54)(189.0922, 3303.58)(205.1183, 4963.39)(375.1779, 2406.75) FindByMolecularFeature C8 H13 N O4 11
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=30.94, db=30.94, KEGG ID=C04584, METLIN ID=66215 ] 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate + 151.0248 0.93845457 30.94 C04584 (152.0322, 8289.47)(169.0589, 48001.3) FindByMolecularFeature C7 H5 N O3 11
809.4074@0.8929091 809.4074@0.8929091 - 809.4074 0.8929091 (808.4009, 21488.82)(809.4243, 4299.9)(810.397, 28248.38)(811.4047, 3719.79)(812.3947, 25771.57)(813.4018, 2681.6)(814.3917, 16796.66)(815.4055, 1668.6)(816.391, 6971.37) FindByMolecularFeature 11
9Z,12E,15Z-octadecatrienoic acid 9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=69.73, db=69.73, METLIN ID=35016 ] 9Z,12E,15Z-octadecatrienoic acid + 278.2223 13.4400015 69.73 (301.2115, 12728.14)(302.2151, 2261.2)(579.4312, 1704.46)(279.233, 2431.85) FindByMolecularFeature C18 H30 O2 11
Arg Gln Arg +5.1696362 Arg Gln Arg [ C17 H34 N10 O5, overall=87.37, db=87.37, METLIN ID=19907 ] Arg Gln Arg +5.1696362 + 458.273 5.1696362 87.37 (481.2601, 1416.72)(459.2765, 9732.12)(460.2793, 2224.82)(476.3076, 358497.47)(477.3103, 84292.17)(478.312, 16559.68)(479.315, 2107.53) FindByMolecularFeature C17 H34 N10 O5 11
Batrachotoxinin A Batrachotoxinin A [ C24 H35 N O5, overall=59.94, db=59.94, CAS ID=19457-37-5, KEGG ID=C20032, METLIN ID=73517 ] 19457-37-5 Batrachotoxinin A + 434.2756 13.122638 59.94 C20032 (435.2819, 7177.92)(436.2879, 2014.96) FindByMolecularFeature C24 H35 N O5 11
Benfluorex Benfluorex [ C19 H20 F3 N O2, overall=78.26, db=78.26, CAS ID=23602-78-0, METLIN ID=44234 ] 23602-78-0 Benfluorex - 397.1517 10.360455 78.26 (396.144, 4738.2)(397.1481, 919.31) FindByMolecularFeature C19 H20 F3 N O2 11
C10 H14 N4 [ C10 H14 N4, overall=41.83, db=0.00, mfg=83.66 ] C10 H14 N4 + 190.1203 4.8773637 41.83 (173.1169, 1915.21)(191.1284, 4710.52)(192.1311, 695.55)(208.154, 2866.01) FindByMolecularFeature C10 H14 N4 11
C10 H19 N3 O2 S [ C10 H19 N3 O2 S, overall=48.60, db=0.00, mfg=97.20 ] C10 H19 N3 O2 S + 245.1201 3.0513635 48.6 (268.1092, 6048.62)(246.1281, 29442.23)(247.1272, 3121.98)(491.2466, 42403.88)(492.2494, 11029.14)(493.2465, 4959.41) FindByMolecularFeature C10 H19 N3 O2 S 11
C10 H4 O2 [ C10 H4 O2, overall=23.80, db=0.00, mfg=47.61 ] C10 H4 O2 - 156.0244 0.96290916 23.8 (357.0404, 773.33)(155.0171, 2253.6)(201.0226, 12874.71) FindByMolecularFeature C10 H4 O2 11
C10 H9 N5 [ C10 H9 N5, overall=41.61, db=0.00, mfg=83.22 ] C10 H9 N5 + 199.0853 3.4005454 41.61 (222.0778, 4136.52)(200.0923, 35943.71)(201.0956, 5296.61)(399.1789, 2549.38) FindByMolecularFeature C10 H9 N5 11
C12 H7 N5 O [ C12 H7 N5 O, overall=41.71, db=0.00, mfg=83.42 ] C12 H7 N5 O + 237.0646 3.8851817 41.71 (260.0538, 12756.36)(261.0578, 1647.24)(238.0717, 45209.23)(239.0779, 4382.4) FindByMolecularFeature C12 H7 N5 O 11
C13 H Cl3 N2 O12 S4 [ C13 H Cl3 N2 O12 S4, overall=23.55, db=0.00, mfg=47.10 ] C13 H Cl3 N2 O12 S4 - 609.7435 0.87781817 23.55 (608.7368, 23813.87)(609.7363, 3864.06)(610.7336, 16635.08)(611.7368, 2092.35)(612.7276, 8114.52)(654.7454, 1916.4) FindByMolecularFeature C13 H Cl3 N2 O12 S4 11
C13 H2 O12 S5 [ C13 H2 O12 S5, overall=32.16, db=0.00, mfg=64.31 ] C13 H2 O12 S5 - 509.8199 0.9104545 32.16 (508.8107, 4589.54)(509.8109, 1480.65)(510.8079, 1695.84)(490.8029, 4875.23)(491.8017, 1752.21)(492.8075, 1827.62) FindByMolecularFeature C13 H2 O12 S5 11
C13 H38 N9 O9 [ C13 H38 N9 O9, overall=48.27, db=0.00, mfg=96.54 ] C13 H38 N9 O9 + 464.2794 6.089273 48.27 (465.2866, 154098.19)(466.2897, 24117.69)(467.2914, 1631.46)(946.5768, 3810.0)(947.581, 1989.73) FindByMolecularFeature C13 H38 N9 O9 11
C16 H22 N2 O4 [ C16 H22 N2 O4, overall=43.57, db=0.00, mfg=87.14 ] C16 H22 N2 O4 + 306.1583 5.8099093 43.57 (329.1475, 7485.1)(330.154, 1885.77)(307.1657, 16529.47)(308.1695, 3572.63)(309.1722, 1492.94) FindByMolecularFeature C16 H22 N2 O4 11
C17 H43 N16 O7 +6.0536366 [ C17 H43 N16 O7, overall=47.53, db=0.00, mfg=95.05 ] C17 H43 N16 O7 +6.0536366 + 583.3499 6.0536366 47.53 (584.3572, 881689.3)(585.3614, 218852.16)(586.3646, 18806.79)(587.35, 1205.7) FindByMolecularFeature C17 H43 N16 O7 11
C18 H34 O13 [ C18 H34 O13, overall=49.05, db=0.00, mfg=98.10 ] C18 H34 O13 + 458.2001 3.4565458 49.05 (481.1895, 252603.61)(482.1927, 49880.82)(483.2008, 21544.27)(484.2065, 4249.92)(939.3882, 13213.46)(940.3929, 4715.88)(941.3948, 2194.48)(459.2078, 7163.02)(460.2104, 880.37)(476.2339, 38995.69)(477.2373, 8629.36)(478.2388, 2755.22) FindByMolecularFeature C18 H34 O13 11
C18 H38 O10 [ C18 H38 O10, overall=49.82, db=0.00, mfg=99.64 ] C18 H38 O10 + 414.2465 5.0005455 49.82 (437.2361, 1658.01)(415.2538, 14436.06)(416.2573, 2718.62)(432.2807, 228209.23)(433.2838, 47778.82)(434.2858, 9179.73)(435.289, 834.64) FindByMolecularFeature C18 H38 O10 11
C19 H2 Cl2 O14 S5 [ C19 H2 Cl2 O14 S5, overall=24.42, db=0.00, mfg=48.83 ] C19 H2 Cl2 O14 S5 - 683.7379 0.90490896 24.42 (682.731, 3036.77)(683.7313, 1383.29)(684.7301, 2074.72)(685.731, 984.46)(686.7231, 895.28) FindByMolecularFeature C19 H2 Cl2 O14 S5 11
C19 H2 N O22 S +6.174182 [ C19 H2 N O22 S, overall=39.52, db=0.00, mfg=79.04 ] C19 H2 N O22 S +6.174182 + 627.8787 6.174182 39.52 (628.8859, 573811.8)(629.8891, 83775.91)(630.8882, 6380.76) FindByMolecularFeature C19 H2 N O22 S 11
C19 H35 N2 O2 [ C19 H35 N2 O2, overall=45.51, db=0.00, mfg=91.02 ] C19 H35 N2 O2 + 323.2711 13.734547 45.51 (346.2591, 6453.38)(347.2615, 2240.28)(341.3052, 46011.85)(342.3088, 10873.35)(343.3089, 2157.83) FindByMolecularFeature C19 H35 N2 O2 11
C20 H3 Cl N6 O18 [ C20 H3 Cl N6 O18, overall=40.52, db=0.00, mfg=81.03 ] C20 H3 Cl N6 O18 - 649.9198 11.629182 40.52 (648.9128, 6036.16)(649.9146, 876.08)(650.9114, 2227.75) FindByMolecularFeature C20 H3 Cl N6 O18 11
C21 H45 N [ C21 H45 N, overall=40.49, db=0.00, mfg=80.98 ] C21 H45 N + 311.3554 13.118363 40.49 (312.3625, 8010.48)(313.3664, 2246.92) FindByMolecularFeature C21 H45 N 11
C22 H2 O24 +6.2305455 [ C22 H2 O24, overall=38.88, db=0.00, mfg=77.75 ] C22 H2 O24 +6.2305455 + 649.8917 6.2305455 38.88 (650.8992, 490134.28)(651.9021, 74278.26)(652.9024, 5795.69) FindByMolecularFeature C22 H2 O24 11
C22 H4 N3 O24 +6.338182 [ C22 H4 N3 O24, overall=40.24, db=0.00, mfg=80.48 ] C22 H4 N3 O24 +6.338182 + 693.9175 6.338182 40.24 (694.9251, 300799.03)(695.9278, 46565.36)(696.927, 3816.77) FindByMolecularFeature C22 H4 N3 O24 11
C23 H42 N4 O8 [ C23 H42 N4 O8, overall=49.69, db=0.00, mfg=99.37 ] C23 H42 N4 O8 + 502.2999 5.3242726 49.69 (503.3058, 6276.38)(520.3338, 643386.1)(521.3368, 169856.86)(522.3386, 37486.38)(523.3417, 5118.58) FindByMolecularFeature C23 H42 N4 O8 11
C25 H2 O13 S3 [ C25 H2 O13 S3, overall=33.66, db=0.00, mfg=67.32 ] C25 H2 O13 S3 + 605.8658 6.1162724 33.66 (606.8731, 374560.3)(607.8786, 115651.71)(608.8814, 10932.58)(609.8805, 321.06) FindByMolecularFeature C25 H2 O13 S3 11
C25 H31 N3 O3 [ C25 H31 N3 O3, overall=49.63, db=0.00, mfg=99.25 ] C25 H31 N3 O3 + 421.2368 8.693728 49.63 (444.2253, 14991.18)(445.2305, 4467.06)(422.2442, 31800.95)(423.247, 8628.62)(424.25, 1294.01) FindByMolecularFeature C25 H31 N3 O3 11
C26 H26 N14 [ C26 H26 N14, overall=37.44, db=0.00, mfg=74.87 ] C26 H26 N14 + 534.247 10.136001 37.44 (535.2548, 9630.8)(536.256, 3685.71) FindByMolecularFeature C26 H26 N14 11
C26 H57 Cl N21 O3 [ C26 H57 Cl N21 O3, overall=23.81, db=0.00, mfg=47.62 ] C26 H57 Cl N21 O3 - 746.4619 0.892091 23.81 (745.4506, 6420.4)(746.4479, 5675.22)(747.4526, 2959.76)(791.4624, 8369.1) FindByMolecularFeature C26 H57 Cl N21 O3 11
C27 H35 N7 O2 [ C27 H35 N7 O2, overall=47.51, db=0.00, mfg=95.01 ] C27 H35 N7 O2 + 489.2852 12.386454 47.51 (507.3192, 3504.88)(508.3233, 1523.59)(996.6042, 7031.48)(997.6068, 4735.35)(998.61, 1756.59) FindByMolecularFeature C27 H35 N7 O2 11
C27 O9 [ C27 O9, overall=44.38, db=0.00, mfg=88.76 ] C27 O9 + 467.9533 6.339273 44.38 (468.9603, 197529.7)(469.9651, 49634.43)(470.9653, 1660.75) FindByMolecularFeature C27 O9 11
C3 H2 N O2 S [ C3 H2 N O2 S, overall=29.03, db=0.00, mfg=58.07 ] C3 H2 N O2 S + 115.9784 0.8361819 29.03 (98.9754, 98094.09)(99.9782, 2231.1)(254.9428, 17976.49)(116.9857, 5582.41)(232.9585, 1256.5) FindByMolecularFeature C3 H2 N O2 S 11
C3 H2 N2 O2 S [ C3 H2 N2 O2 S, overall=20.68, db=0.00, mfg=41.37 ] C3 H2 N2 O2 S + 129.9848 0.817 20.68 (130.992, 5583.26)(148.0187, 42098.04) FindByMolecularFeature C3 H2 N2 O2 S 11
C33 H72 N15 O3 [ C33 H72 N15 O3, overall=47.88, db=0.00, mfg=95.75 ] C33 H72 N15 O3 + 726.5924 13.121365 47.88 (727.601, 31499.23)(728.6048, 14481.68)(729.6067, 4096.78) FindByMolecularFeature C33 H72 N15 O3 11
C35 H75 N4 O [ C35 H75 N4 O, overall=22.87, db=0.00, mfg=45.74 ] C35 H75 N4 O - 567.5908 0.8928181 22.87 (566.5818, 13030.4)(567.5804, 1642.12)(568.5801, 4415.04)(612.5912, 2920.15) FindByMolecularFeature C35 H75 N4 O 11
C37 H49 N5 O4 [ C37 H49 N5 O4, overall=46.10, db=0.00, mfg=92.20 ] C37 H49 N5 O4 + 627.3769 6.1756363 46.1 (628.3842, 599791.25)(629.3898, 258739.75)(630.3934, 38483.35)(631.394, 2451.28) FindByMolecularFeature C37 H49 N5 O4 11
C39 H74 Cl3 N O6 [ C39 H74 Cl3 N O6, overall=23.81, db=0.00, mfg=47.62 ] C39 H74 Cl3 N O6 + 757.4584 0.9024546 23.81 (780.4463, 23731.46)(775.492, 18224.44) FindByMolecularFeature C39 H74 Cl3 N O6 11
C42 H71 N2 O S5 [ C42 H71 N2 O S5, overall=23.81, db=0.00, mfg=47.62 ] C42 H71 N2 O S5 + 779.4221 0.902 23.81 (802.4149, 9398.32)(797.4508, 8510.67) FindByMolecularFeature C42 H71 N2 O S5 11
C45 H82 O2 S2 [ C45 H82 O2 S2, overall=39.12, db=0.00, mfg=78.24 ] C45 H82 O2 S2 - 718.5764 13.72091 39.12 (717.5683, 1357.05)(718.5716, 911.33)(719.5682, 709.09)(763.5748, 3478.71)(764.5772, 2178.2)(765.5761, 1412.42) FindByMolecularFeature C45 H82 O2 S2 11
C5 H7 N O [ C5 H7 N O, overall=30.10, db=0.00, mfg=60.19 ] C5 H7 N O + 97.0527 1.0115454 30.1 (98.06, 18161.02)(99.0586, 2554.36)(115.0865, 47102.32)(212.138, 2208.33) FindByMolecularFeature C5 H7 N O 11
C7 H10 N2 O2 [ C7 H10 N2 O2, overall=46.26, db=0.00, mfg=92.51 ] C7 H10 N2 O2 + 154.075 1.3987273 46.26 (155.0823, 373835.75)(156.085, 34298.25)(157.0966, 6218.2)(172.1054, 3763.43)(326.1797, 1126.39) FindByMolecularFeature C7 H10 N2 O2 11
C8 H12 N O4 [ C8 H12 N O4, overall=39.27, db=0.00, mfg=78.54 ] C8 H12 N O4 + 186.076 1.5899091 39.27 (209.0653, 8632.97)(187.0835, 27081.03)(188.0883, 3542.35) FindByMolecularFeature C8 H12 N O4 11
C8 H17 N O4 S [ C8 H17 N O4 S, overall=44.15, db=0.00, mfg=88.30 ] C8 H17 N O4 S + 223.0874 0.9661818 44.15 (224.0948, 146147.78)(225.0996, 12331.92)(226.1026, 3151.88) FindByMolecularFeature C8 H17 N O4 S 11
C8 H5 Cl O2 S3 [ C8 H5 Cl O2 S3, overall=35.48, db=0.00, mfg=70.96 ] C8 H5 Cl O2 S3 + 263.9166 0.88372725 35.48 (286.9075, 14507.28)(550.8194, 14398.44)(551.8207, 2241.07)(552.814, 13806.64) FindByMolecularFeature C8 H5 Cl O2 S3 11
C9 H14 N2 O3 [ C9 H14 N2 O3, overall=34.38, db=0.00, mfg=68.77 ] C9 H14 N2 O3 + 198.101 3.3118181 34.38 (181.0976, 14938.94)(182.0936, 3495.62)(221.0923, 4687.1)(199.1081, 19086.52)(200.1025, 2963.47) FindByMolecularFeature C9 H14 N2 O3 11
Capsi-amide +13.055093 Capsi-amide [ C17 H35 N O, overall=84.39, db=84.39, CAS ID=64317-66-4, KEGG ID=C17515, METLIN ID=71748 ] 64317-66-4 Capsi-amide +13.055093 + 269.2724 13.055093 84.39 C17515 (292.2602, 1143.98)(270.2798, 15698.66)(271.2822, 3108.45) FindByMolecularFeature C17 H35 N O 11
Chenodeoxycholic acid 3-sulfate -7.858273 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=97.24, db=97.24, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -7.858273 - 472.2486 7.858273 97.24 (943.4908, 3871.91)(944.4941, 1913.46)(945.4939, 1062.21)(471.2412, 677088.25)(472.2443, 190280.1)(473.2434, 56587.84)(474.2449, 11235.17)(475.2517, 2405.9)(476.2572, 242.95) FindByMolecularFeature C24 H40 O7 S 11 LMST05020024
Chlorpyrifos-methyl Chlorpyrifos-methyl [ C7 H7 Cl3 N O3 P S, overall=50.77, db=50.77, CAS ID=5598-13-0, KEGG ID=C14520, METLIN ID=70121 ] 5598-13-0 Chlorpyrifos-methyl - 320.896 0.82936364 50.77 C14520 (319.8891, 7056.14)(320.888, 2665.85) FindByMolecularFeature C7 H7 Cl3 N O3 P S 11
Cholic Acid Methyl Ester Cholic Acid Methyl Ester [ C25 H42 O5, overall=40.22, db=40.22, CAS ID=1448-36-8, METLIN ID=73574 ] 1448-36-8 Cholic Acid Methyl Ester + 427.2549 6.176454 40.22 (445.2888, 75620.72)(446.2918, 10029.15)(872.5428, 9435.79)(873.5452, 4556.61)(874.5485, 1277.09) FindByMolecularFeature C25 H42 O5 11
Decenedioic acid Decenedioic acid [ C10 H16 O4, overall=77.82, db=77.82, CAS ID=72879-22-2, METLIN ID=5578, HMP ID=HMDB00603 ] 72879-22-2 Decenedioic acid + 200.106 4.7320905 77.82 (183.1022, 15307.92)(184.1051, 2518.66)(223.096, 2612.98)(201.1129, 2918.67)(218.1394, 9018.86)(219.1423, 1782.33) FindByMolecularFeature C10 H16 O4 11 HMDB00603
Dihydroxycarteolol M2 +5.418454 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=96.92, db=96.92, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +5.418454 + 324.1687 5.418454 96.92 (347.1582, 7131.82)(348.1602, 1783.34)(325.1759, 33386.57)(326.1792, 5708.36)(327.1842, 1531.6) FindByMolecularFeature C16 H24 N2 O5 11
Dihydrozeatin riboside Dihydrozeatin riboside [ C15 H23 N5 O5, overall=73.96, db=73.96, CAS ID=, KEGG ID=C16447, METLIN ID=64078 ] Dihydrozeatin riboside - 413.188 3.408909 73.96 C16447 (412.1807, 40263.91)(413.184, 6413.81)(414.1856, 1048.06) FindByMolecularFeature C15 H23 N5 O5 11
D-Urobilinogen D-Urobilinogen [ C33 H42 N4 O6, overall=81.43, db=81.43, CAS ID=17208-65-0, KEGG ID=C05791, METLIN ID=7021, HMP ID=HMDB04158 ] 17208-65-0 D-Urobilinogen - 590.3088 6.955818 81.43 C05791 (1179.6129, 21075.07)(1180.616, 15018.39)(1181.6217, 9457.28)(1182.627, 3975.59)(1183.6327, 1385.38)(589.302, 256461.4)(590.3051, 93812.38)(591.3145, 40016.94)(592.3194, 11033.59)(593.3275, 3038.15) FindByMolecularFeature C33 H42 N4 O6 11 HMDB04158
Edoxudine Edoxudine [ C11 H16 N2 O5, overall=77.02, db=77.02, CAS ID=15176-29-1, METLIN ID=44641 ] 15176-29-1 Edoxudine + 256.1069 3.2125456 77.02 (279.0965, 5853.88)(257.1141, 14367.75)(258.1184, 2328.63) FindByMolecularFeature C11 H16 N2 O5 11
Ergoline-8-methanol, 10-methoxy-, (8b)- Ergoline-8-methanol, 10-methoxy-, (8b)- [ C16 H20 N2 O2, overall=96.27, db=96.27, CAS ID=105115-78-4, METLIN ID=1516 ] 105115-78-4 Ergoline-8-methanol, 10-methoxy-, (8b)- - 318.1572 6.4517274 96.27 (317.1497, 43337.32)(318.1527, 8505.41)(319.1562, 1298.64) FindByMolecularFeature C16 H20 N2 O2 11
Hexanoylglycine +4.488 Hexanoylglycine [ C8 H15 N O3, overall=85.18, db=85.18, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +4.488 + 173.1058 4.488 85.18 (156.1025, 7914.77)(196.0957, 7804.11)(174.113, 51010.27)(175.1161, 5597.96)(347.215, 1368.03) FindByMolecularFeature C8 H15 N O3 11 HMDB00701
L-Alanine, N-propyl- +3.626727 L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.00, db=87.00, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +3.626727 + 131.0948 3.626727 87 (285.1803, 1322.2)(132.1022, 23157.48)(133.1053, 1863.62) FindByMolecularFeature C6 H13 N O2 11
Leu Ala Leu Ala [ C9 H18 N2 O3, overall=85.29, db=85.29, CAS ID=, METLIN ID=44685 ] Leu Ala + 202.1321 0.9389091 85.29 (225.1207, 13026.36)(226.1224, 2977.66)(203.1397, 120310.02)(204.1423, 12938.14) FindByMolecularFeature C9 H18 N2 O3 11
Limonene-1,2-epoxide Limonene-1,2-epoxide [ C10 H16 O, overall=82.64, db=82.64, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ] 1195-92-2 Limonene-1,2-epoxide + 152.1204 10.210273 82.64 C07271 (135.1173, 13885.49)(136.1197, 1704.03)(153.1278, 22316.68)(154.1311, 3310.65)(305.2514, 1317.62) FindByMolecularFeature C10 H16 O 11
Lithocholic acid glycine conjugate Lithocholic acid glycine conjugate [ C26 H43 N O4, overall=97.50, db=97.50, Lipid ID=LMST05030009, CAS ID=474-74-8, KEGG ID=C15557, METLIN ID=5666, HMP ID=HMDB00698 ] 474-74-8 Lithocholic acid glycine conjugate + 450.346 10.609364 97.5 C15557 (451.3533, 76729.3)(452.3561, 21690.11)(453.3558, 4460.79) FindByMolecularFeature C26 H43 N O4 11 HMDB00698 LMST05030009
L-O-Methylthreonine +0.96936363 L-O-Methylthreonine [ C5 H11 N O3, overall=87.06, db=87.06, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine +0.96936363 + 133.0742 0.96936363 87.06 (116.0705, 1479.7)(134.0814, 42965.75)(135.085, 2705.67) FindByMolecularFeature C5 H11 N O3 11
L-prolyl-L-proline L-prolyl-L-proline [ C10 H16 N2 O3, overall=80.60, db=80.60, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline + 212.1169 1.111 80.6 (213.1242, 76546.16)(214.1283, 10180.19) FindByMolecularFeature C10 H16 N2 O3 11 HMDB11180
Lupulone -10.591091 Lupulone [ C26 H38 O4, overall=73.73, db=73.73, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone -10.591091 - 414.2731 10.591091 73.73 C10706 (873.5467, 7399.1)(874.5495, 4497.9)(875.5535, 1362.17)(413.2656, 2128.93)(414.2692, 841.75)(459.2714, 32752.72)(460.275, 9159.99)(461.2811, 1873.04) FindByMolecularFeature C26 H38 O4 11
L-Urobilin +6.957091 L-Urobilin [ C33 H46 N4 O6, overall=98.21, db=98.21, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +6.957091 + 594.342 6.957091 98.21 C05793 (617.3312, 140866.53)(618.3341, 52608.69)(619.3357, 13959.67)(1211.6711, 43226.49)(1212.6752, 31823.39)(1213.6761, 13152.67)(1214.6769, 4157.4)(595.3494, 1112166.0)(596.3537, 409256.53)(597.3556, 90471.08)(598.358, 13960.41)(599.3595, 1731.8) FindByMolecularFeature C33 H46 N4 O6 11 HMDB04159
L-Urobilinogen +9.254001 L-Urobilinogen [ C33 H48 N4 O6, overall=96.71, db=96.71, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen +9.254001 + 596.3573 9.254001 96.71 C05789 (619.3479, 582956.4)(620.3508, 237117.88)(621.3531, 50359.08)(622.3563, 8382.62)(1215.7046, 141045.52)(1216.7076, 107018.31)(1217.7095, 43921.53)(1218.7108, 13374.37)(1219.7141, 3422.92)(597.3651, 217387.84)(598.368, 84197.09)(599.37, 18363.13)(600.3724, 2708.66) FindByMolecularFeature C33 H48 N4 O6 11
Lys Lys Met Lys Lys Met [ C17 H35 N5 O4 S, overall=55.28, db=55.28, METLIN ID=20748 ] Lys Lys Met + 405.2419 6.096637 55.28 (423.2753, 55173.11)(424.278, 6845.7)(425.268, 29290.56)(426.2647, 788.41)(828.5163, 30632.01)(829.5187, 11207.46)(830.5224, 3524.98) FindByMolecularFeature C17 H35 N5 O4 S 11
Mephenesin Mephenesin [ C10 H14 O3, overall=69.91, db=69.91, CAS ID=59-47-2, METLIN ID=43479 ] 59-47-2 Mephenesin + 182.0947 4.6757274 69.91 (183.102, 16159.16)(184.1043, 3183.03) FindByMolecularFeature C10 H14 O3 11
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +13.44282 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=29.96, db=29.96, Lipid ID=LMFA01050151, METLIN ID=74529 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +13.44282 + 310.178 13.44282 29.96 (333.17, 2452.34)(311.1849, 2621.05)(312.1807, 1198.65) FindByMolecularFeature C17 H26 O5 11 LMFA01050151
Methyl acetyl ricinoleate Methyl acetyl ricinoleate [ C21 H38 O4, overall=50.41, db=50.41, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ] 140-03-4 Methyl acetyl ricinoleate + 354.2783 11.762 50.41 C12280 (355.2856, 6147.68)(356.2841, 3143.56) FindByMolecularFeature C21 H38 O4 11
Methylsuccinic acid Methylsuccinic acid [ C5 H8 O4, overall=47.53, db=47.53, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ] 498-21-5 Methylsuccinic acid + 132.0422 0.979909 47.53 C08645 (133.0509, 2938.41)(150.0762, 11854.18)(282.1187, 3089.75) FindByMolecularFeature C5 H8 O4 11 HMDB01844 LMFA01170119
Naringin Naringin [ C27 H32 O14, overall=64.18, db=64.18, Lipid ID=LMPK12140235, CAS ID=10236-47-2, KEGG ID=C09789, METLIN ID=3604, HMP ID=HMDB02927 ] 10236-47-2 Naringin + 580.1788 13.154 64.18 C09789 (581.1861, 7015.83)(582.1904, 3880.65)(583.1874, 3107.39) FindByMolecularFeature C27 H32 O14 11 HMDB02927 LMPK12140235
n-Butylbenzene +10.44509 n-Butylbenzene [ C10 H14, overall=86.01, db=86.01, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene +10.44509 + 152.1208 10.44509 86.01 C18150 (135.1173, 38149.41)(136.1201, 4098.5)(153.1279, 14457.27)(154.1311, 2082.27) FindByMolecularFeature C10 H14 11
N-Carboxyethyl-?-aminobutyric acid +1.3954545 N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=54.97, db=54.97, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ] 3/2/4386 N-Carboxyethyl-?-aminobutyric acid +1.3954545 + 175.0849 1.3954545 54.97 (198.0777, 12783.11)(199.0791, 4256.94)(176.0925, 15968.25)(177.0911, 3375.26)(351.1737, 1655.02) FindByMolecularFeature C7 H13 N O4 11 HMDB02201
N-Cyclohexylformamide +1.4231818 N-Cyclohexylformamide [ C7 H13 N O, overall=99.18, db=99.18, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +1.4231818 + 127.0999 1.4231818 99.18 C11519 (150.0904, 9105.88)(151.0937, 941.72)(128.1073, 213193.02)(129.1104, 17762.72)(130.0962, 8410.27)(145.1337, 1181292.8)(146.1371, 105218.42)(147.139, 6623.96) FindByMolecularFeature C7 H13 N O 11
N-Cyclohexylformamide +1.6286362 N-Cyclohexylformamide [ C7 H13 N O, overall=98.94, db=98.94, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +1.6286362 + 127.1002 1.6286362 98.94 C11519 (128.1072, 167729.28)(129.1102, 12675.99)(145.1338, 1219817.0)(146.1372, 104169.95)(147.1394, 6986.22) FindByMolecularFeature C7 H13 N O 11
N-Desmethylzafirlukast -3.4147277 N-Desmethylzafirlukast [ C30 H31 N3 O6 S, overall=77.35, db=77.35, CAS ID=215733-04-3, METLIN ID=3053 ] 215733-04-3 N-Desmethylzafirlukast -3.4147277 - 561.1949 3.4147277 77.35 (560.1877, 7686.84)(561.19, 1617.86)(562.1889, 858.95) FindByMolecularFeature C30 H31 N3 O6 S 11
N-D-Ribosylpurine +3.0880911 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=99.00, db=99.00, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine +3.0880911 + 252.0868 3.0880911 99 C15586 (275.0757, 45986.08)(276.0792, 6210.38)(527.1613, 100347.6)(528.1636, 24317.31)(529.1674, 4999.71)(253.0943, 24063.46)(254.1005, 4318.96)(505.1792, 60981.12)(506.1825, 15899.5)(507.1868, 3303.46) FindByMolecularFeature C10 H12 N4 O4 11
Neurosporaxanthin beta-D-glucopyranoside +12.274909 Neurosporaxanthin beta-D-glucopyranoside [ C41 H56 O7, overall=62.63, db=62.63, Lipid ID=LMPR01070207, CAS ID=, METLIN ID=41458 ] Neurosporaxanthin beta-D-glucopyranoside +12.274909 + 660.4036 12.274909 62.63 (661.4112, 5117.34)(662.4165, 2271.43) FindByMolecularFeature C41 H56 O7 11 LMPR01070207
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine [ C7 H10 N4 O, overall=70.72, db=70.72, KEGG ID=C19872, METLIN ID=73404 ] N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine + 166.0846 1.2449092 70.72 C19872 (189.0742, 35278.5)(190.082, 5048.6)(167.092, 30451.81)(168.0982, 3234.14)(169.0972, 2239.73)(184.1191, 4208.91) FindByMolecularFeature C7 H10 N4 O 11
N-Hydroxy-L-phenylalanine -1.6285456 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=99.43, db=99.43, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine -1.6285456 - 181.0738 1.6285456 99.43 C19712 (180.0666, 41283.62)(181.0699, 4635.51)(182.0717, 830.58) FindByMolecularFeature C9 H11 N O3 11
N'-Nitrosoanabasine -13.427911 N'-Nitrosoanabasine [ C10 H13 N3 O, overall=56.66, db=56.66, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine -13.427911 - 237.1122 13.427911 56.66 C19477 (236.1051, 4147.6)(237.1102, 931.01) FindByMolecularFeature C10 H13 N3 O 11
Ochotensine -10.978726 Ochotensine [ C21 H21 N O4, overall=78.42, db=78.42, CAS ID=4959-88-0, KEGG ID=C09597, METLIN ID=67834 ] 4959-88-0 Ochotensine -10.978726 - 411.1679 10.978726 78.42 C09597 (410.1603, 4793.2)(411.1631, 986.95) FindByMolecularFeature C21 H21 N O4 11
Ochotensine -11.166909 Ochotensine [ C21 H21 N O4, overall=72.78, db=72.78, CAS ID=4959-88-0, KEGG ID=C09597, METLIN ID=67834 ] 4959-88-0 Ochotensine -11.166909 - 411.168 11.166909 72.78 C09597 (410.1603, 3132.26)(411.1645, 1034.92) FindByMolecularFeature C21 H21 N O4 11
Oligomycin B -10.588272 Oligomycin B [ C45 H72 O12, overall=68.47, db=68.47, CAS ID=11050-94-5, KEGG ID=C11312, METLIN ID=68982 ] 11050-94-5 Oligomycin B -10.588272 - 864.525 10.588272 68.47 C11312 (863.5177, 7882.83)(864.5216, 4283.44)(865.5193, 3884.9)(866.5198, 1145.35) FindByMolecularFeature C45 H72 O12 11
PE(19:1(9Z)/0:0) PE(19:1(9Z)/0:0) [ C24 H48 N O7 P, overall=76.69, db=76.69, Lipid ID=LMGP02050019, METLIN ID=77685 ] PE(19:1(9Z)/0:0) + 515.2939 5.0840907 76.69 (516.3025, 369228.44)(517.305, 95987.37)(518.3072, 19570.9)(519.3099, 2641.58) FindByMolecularFeature C24 H48 N O7 P 11 LMGP02050019
Perflubron Perflubron [ C8 Br F17, overall=50.69, db=50.69, CAS ID=, METLIN ID=43303 ] Perflubron + 497.8935 0.8784546 50.69 (520.8846, 5170.62)(498.8998, 17124.67)(499.8992, 2050.46) FindByMolecularFeature C8 Br F17 11
PG(15:0/22:0) PG(15:0/22:0) [ C43 H85 O10 P, overall=96.22, db=96.22, Lipid ID=LMGP04010156, METLIN ID=78981 ] PG(15:0/22:0) - 792.5895 13.720092 96.22 (791.5822, 14971.45)(792.5852, 6712.93)(793.5886, 2006.33) FindByMolecularFeature C43 H85 O10 P 11 LMGP04010156
PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) [ C46 H79 O10 P, overall=91.12, db=91.12, Lipid ID=LMGP04010453, METLIN ID=79278 ] PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) + 822.5409 10.609273 91.12 (845.53, 1245.74)(823.5482, 35148.87)(824.5507, 19218.49)(825.5525, 7999.6)(826.5557, 2141.29) FindByMolecularFeature C46 H79 O10 P 11 LMGP04010453
PGI2-EA -10.587998 PGI2-EA [ C22 H37 N O5, overall=93.32, db=93.32, Lipid ID=LMFA03010218, METLIN ID=74983 ] PGI2-EA -10.587998 - 455.2868 10.587998 93.32 (454.2795, 24060.64)(455.2827, 6538.83)(456.2854, 1510.3) FindByMolecularFeature C22 H37 N O5 11 LMFA03010218
Phe Phe Ile Phe Phe Ile [ C24 H31 N3 O4, overall=93.96, db=93.96, METLIN ID=22412 ] Phe Phe Ile - 471.2354 6.7059093 93.96 (470.2281, 11034.02)(471.2322, 2932.64)(472.2358, 601.45) FindByMolecularFeature C24 H31 N3 O4 11
Physoperuvine Physoperuvine [ C8 H15 N O, overall=98.13, db=98.13, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine + 141.1159 3.0095453 98.13 C10864 (164.107, 2723.96)(142.1227, 112121.5)(143.1253, 8685.13)(159.1497, 736482.94)(160.1528, 75887.28)(161.1553, 4715.57) FindByMolecularFeature C8 H15 N O 11
PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) [ C48 H81 O13 P, overall=62.80, db=62.80, Lipid ID=LMGP06010274, METLIN ID=80296 ] PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) - 942.5411 10.593454 62.8 (941.5338, 3003.99)(942.5374, 1821.38)(943.537, 762.32) FindByMolecularFeature C48 H81 O13 P 11 LMGP06010274
PS(O-20:0/14:1(9Z)) PS(O-20:0/14:1(9Z)) [ C40 H78 N O9 P, overall=10.70, db=10.70, Lipid ID=LMGP03020044, METLIN ID=78691 ] PS(O-20:0/14:1(9Z)) + 747.547 0.9040909 10.7 (770.5382, 17475.0)(748.5541, 2454.49)(765.5799, 9630.91)(766.6038, 6418.55)(767.5771, 10501.65)(768.5974, 1759.24) FindByMolecularFeature C40 H78 N O9 P 11 LMGP03020044
Quinagolide Quinagolide [ C20 H33 N3 O3 S, overall=87.72, db=87.72, CAS ID=87056-78-8, METLIN ID=2207 ] 87056-78-8 Quinagolide + 417.2052 6.649454 87.72 (418.2125, 125009.8)(419.2157, 35247.25)(420.219, 5826.45) FindByMolecularFeature C20 H33 N3 O3 S 11
Risperidone Risperidone [ C23 H27 F N4 O2, overall=91.58, db=91.58, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone - 470.2323 7.4231815 91.58 C07238 (469.2251, 124125.77)(470.2284, 33695.0)(471.2277, 10345.28)(472.2291, 1819.06) FindByMolecularFeature C23 H27 F N4 O2 11 HMDB05020
Saquinavir Saquinavir [ C38 H50 N6 O5, overall=58.49, db=58.49, CAS ID=127779-20-8, KEGG ID=C07243, METLIN ID=2394 ] 127779-20-8 Saquinavir + 687.4128 12.51909 58.49 C07243 (688.4205, 5610.64)(689.4241, 2795.67) FindByMolecularFeature C38 H50 N6 O5 11
Sucralose Sucralose [ C12 H19 Cl3 O8, overall=98.84, db=98.84, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ] 56038-13-2 Sucralose + 396.0147 5.0423636 98.84 C12285 (419.0043, 159866.25)(420.0082, 23408.52)(421.0015, 154923.25)(422.0045, 22290.09)(422.9988, 53361.65)(424.0014, 6795.74)(424.9968, 6897.35)(414.0488, 56377.35)(415.0515, 8134.17)(416.0459, 56146.71)(417.0491, 7984.33)(418.0432, 17978.54) FindByMolecularFeature C12 H19 Cl3 O8 11
THA +9.6845455 THA [ C24 H36 O2, overall=99.63, db=99.63, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +9.6845455 + 356.2718 9.6845455 99.63 (357.2789, 53614.66)(358.2822, 14748.69)(359.2848, 2299.37) FindByMolecularFeature C24 H36 O2 11 LMFA01030822
Tricaine Tricaine [ C9 H11 N O2, overall=46.00, db=46.00, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine + 183.0912 1.388 46 C18090 (166.0868, 15459.36)(389.173, 2666.31)(184.0976, 13904.18)(185.0975, 3422.32)(201.1255, 6506.84)(384.2101, 1320.99) FindByMolecularFeature C9 H11 N O2 11
Trigonelline Trigonelline [ C7 H8 N O2, overall=87.45, db=87.45, CAS ID=535-83-1, KEGG ID=C01004, METLIN ID=273, HMP ID=HMDB00875 ] 535-83-1 Trigonelline + 137.0479 1.0162727 87.45 C01004 (160.0369, 1849.03)(138.0552, 127921.16)(139.0583, 10864.4)(155.0821, 7218.7)(156.0786, 2048.96) FindByMolecularFeature C7 H8 N O2 11 HMDB00875
Tuliposide A Tuliposide A [ C11 H18 O8, overall=81.26, db=81.26, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A + 278.1006 1.3415455 81.26 C08561 (301.09, 20663.37)(302.0927, 3202.43)(296.1344, 10019.61)(297.1396, 1524.53)(298.125, 1790.42) FindByMolecularFeature C11 H18 O8 11
UDP-L-Ara4O UDP-L-Ara4O [ C14 H20 N2 O16 P2, overall=54.56, db=54.56, CAS ID=, KEGG ID=C16155, METLIN ID=63217 ] UDP-L-Ara4O + 556.0057 6.6097274 54.56 C16155 (557.0136, 210847.52)(558.0161, 34861.57) FindByMolecularFeature C14 H20 N2 O16 P2 11
Xestoaminol C +10.344819 Xestoaminol C [ C14 H31 N O, overall=99.79, db=99.79, Lipid ID=LMSP01080033, METLIN ID=53933 ] Xestoaminol C +10.344819 + 229.2412 10.344819 99.79 (230.2485, 17694.55)(231.252, 3205.96)(459.4883, 47671.29)(460.4918, 14820.17)(461.4947, 2532.2) FindByMolecularFeature C14 H31 N O 11 LMSP01080033
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +9.3559 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=40.88, db=40.88, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +9.3559 + 293.2013 9.3559 40.88 C04875 (316.189, 5274.46)(317.1908, 1969.77)(294.209, 7946.6)(295.2229, 1488.1) FindByMolecularFeature C17 H27 N O3 10
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -4.9524994 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=98.82, db=98.82, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -4.9524994 - 286.1774 4.9524994 98.82 (571.3467, 4195.31)(572.3505, 1504.9)(285.1704, 135037.58)(286.1735, 21032.59)(287.1754, 3009.94) FindByMolecularFeature C14 H24 O3 10 LMFA02010016
(2S,5S)-trans-Carboxymethylproline -1.3878 (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=79.91, db=79.91, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline -1.3878 - 173.0687 1.3878 79.91 C17366 (405.1475, 2850.61)(406.1399, 1613.49)(407.1317, 1335.29)(391.1349, 991.94)(172.0614, 36199.14)(173.0613, 2450.33)(232.0814, 937.67)(218.0679, 1136.72) FindByMolecularFeature C7 H11 N O4 10
(3R)-3-isopropenyl-6-oxoheptanoic acid (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=84.09, db=84.09, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid - 244.1306 5.2699 84.09 C11405 (243.1234, 28633.35)(244.1269, 4521.36) FindByMolecularFeature C10 H16 O3 10 LMFA01060179
(4OH,8Z,t18:1) sphingosine (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=42.54, db=42.54, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine + 315.2758 9.815 42.54 (298.2727, 1316.16)(338.2653, 2806.56)(316.2842, 2218.0) FindByMolecularFeature C18 H37 N O3 10 LMSP01080009
?methasone valerate +7.0387993 ?methasone valerate [ C27 H37 F O6, overall=84.56, db=84.56, CAS ID=2152-44-5, METLIN ID=3937 ] 2152-44-5 ?methasone valerate +7.0387993 + 493.2861 7.0387993 84.56 (494.2931, 43611.6)(495.2966, 13512.28)(496.2945, 4496.81) FindByMolecularFeature C27 H37 F O6 10
1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 [ C31 H52 O5, overall=69.66, db=69.66, Lipid ID=LMST03020685, METLIN ID=42611 ] 1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 + 487.357 14.5311 69.66 (505.3909, 4635.6)(506.3937, 1628.21)(992.7486, 1587.33) FindByMolecularFeature C31 H52 O5 10 LMST03020685
1220.8414@10.587599 1220.8414@10.587599 - 1220.8414 10.587599 (1219.8344, 34785.16)(1220.8378, 27722.68)(1221.8407, 11280.92)(1222.8431, 3576.62)(1223.8481, 1232.72)(1265.8351, 652.64) FindByMolecularFeature 10
12-oxo-10Z-octadecenoic acid 12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=71.26, db=71.26, METLIN ID=35813 ] 12-oxo-10Z-octadecenoic acid + 274.2508 12.217699 71.26 (297.2422, 6283.74)(298.2463, 679.12)(275.2585, 3279.05)(292.2844, 4248.68) FindByMolecularFeature C18 H32 O3 10
15-hydroxy stearic acid -12.344301 15-hydroxy stearic acid [ C18 H36 O3, overall=71.82, db=71.82, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.344301 - 300.2656 12.344301 71.82 (299.2582, 4056.55)(300.2622, 1135.91) FindByMolecularFeature C18 H36 O3 10 LMFA01050067
2-(3'-Methylthio)propylmalic acid +13.1537 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=62.30, db=62.30, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid +13.1537 + 222.0573 13.1537 62.3 C17214 (223.065, 9124.93)(224.0659, 2156.68)(225.0613, 1743.21)(445.1216, 1987.96) FindByMolecularFeature C8 H14 O5 S 10
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +3.7923996 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=68.98, db=68.98, Lipid ID=LMPK12120225, METLIN ID=52029 ] 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +3.7923996 + 298.1171 3.7923996 68.98 (321.1064, 7206.97)(322.1183, 1372.71)(299.1253, 13151.59)(300.1293, 2247.63)(301.1345, 1190.56)(316.1502, 2157.18) FindByMolecularFeature C18 H18 O4 10 LMPK12120225
25-Hydroxyvitamin D2 25-(beta-glucuronide) 25-Hydroxyvitamin D2 25-(beta-glucuronide) [ C34 H52 O8, overall=92.79, db=92.79, KEGG ID=C03033, METLIN ID=61674, HMP ID=HMDB10360 ] 25-Hydroxyvitamin D2 25-(beta-glucuronide) - 588.3646 9.4534 92.79 C03033 (587.3571, 16303.68)(588.3608, 6522.06)(589.3624, 1576.72) FindByMolecularFeature C34 H52 O8 10 HMDB10360
27-Norcholestanehexol 27-Norcholestanehexol [ C26 H46 O6, overall=71.93, db=71.93, Lipid ID=LMST04020029, METLIN ID=57911 ] 27-Norcholestanehexol + 454.3287 13.4602995 71.93 (455.3346, 14367.3)(456.338, 3895.16) FindByMolecularFeature C26 H46 O6 10 LMST04020029
2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +6.5264006 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate [ C9 H16 N5 O15 P3, overall=51.78, db=51.78, METLIN ID=5984, HMP ID=HMDB01073 ] 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +6.5264006 + 526.9895 6.5264006 51.78 (527.9969, 204970.75)(528.9988, 12228.14) FindByMolecularFeature C9 H16 N5 O15 P3 10 HMDB01073
2-Chloro-3-oxoadipate 2-Chloro-3-oxoadipate [ C6 H7 Cl O5, overall=73.40, db=73.40, KEGG ID=C12836, METLIN ID=69493 ] 2-Chloro-3-oxoadipate - 194.0007 0.8125 73.4 C12836 (192.9933, 11840.0)(193.9955, 1271.44)(194.9904, 3984.16) FindByMolecularFeature C6 H7 Cl O5 10
2-Dehydro-3-deoxy-L-rhamnonate 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=97.04, db=97.04, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate + 162.0534 0.9429 97.04 C03979 (145.0496, 15867.21)(163.061, 11072.83)(180.0869, 75500.99)(181.0899, 5504.56)(182.0956, 2155.16)(342.1397, 9342.59)(343.1463, 1959.97) FindByMolecularFeature C6 H10 O5 10
2-Oxo-4-methylthiobutanoic acid 2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=97.82, db=97.82, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ] 583-92-6 2-Oxo-4-methylthiobutanoic acid + 148.0198 0.9728001 97.82 C01180 (149.0268, 5155.07)(166.0538, 174981.0)(167.0566, 11269.15)(168.0509, 7916.55) FindByMolecularFeature C5 H8 O3 S 10 HMDB01553
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate -10.5005 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=59.70, db=59.70, 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 -10.5005 - 280.1702 10.5005 59.7 C19417 (279.1633, 5687.48)(280.1672, 991.21) FindByMolecularFeature C16 H24 O4 10
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.1107 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=98.68, db=98.68, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.1107 + 390.2773 9.1107 98.68 C11637 (373.2742, 6590.13)(413.2666, 37847.51)(414.2704, 10659.0)(415.2728, 1818.22)(803.5442, 1376.03)(391.2846, 35476.52)(392.2879, 9821.16)(393.2908, 1987.23) FindByMolecularFeature C24 H38 O4 10
398.7414@5.8198 398.7414@5.8198 + 398.7414 5.8198 (399.7489, 166243.23)(400.7515, 11186.98)(416.7697, 163921.53)(417.7716, 10840.64) FindByMolecularFeature 10
3-Acetamidopropanal +1.8041 3-Acetamidopropanal [ C5 H9 N O2, overall=99.70, db=99.70, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +1.8041 + 115.0634 1.8041 99.7 C18170 (138.0528, 35457.79)(139.0564, 1678.79)(253.1167, 12026.85)(116.0707, 662184.9)(117.074, 40759.04)(118.0816, 2644.67)(231.1349, 53756.68)(232.1378, 6994.95)(233.1395, 1222.93) FindByMolecularFeature C5 H9 N O2 10
3-Deazaneplanocin A +1.3970999 3-Deazaneplanocin A [ C12 H14 N4 O3, overall=87.54, db=87.54, CAS ID=102052-95-9, METLIN ID=64841 ] 102052-95-9 3-Deazaneplanocin A +1.3970999 + 279.1325 1.3970999 87.54 (262.1323, 4689.13)(280.1411, 101477.88)(281.1448, 17199.95)(282.1357, 4441.5) FindByMolecularFeature C12 H14 N4 O3 10
3-hydroxy-dodecanedioic acid +6.4586997 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=75.65, db=75.65, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +6.4586997 + 246.1475 6.4586997 75.65 (229.1442, 8439.77)(230.1448, 1848.09)(269.1367, 11983.74)(270.1401, 2337.61)(247.1558, 4599.99)(264.1808, 9525.5)(265.1834, 2776.25)(493.304, 5503.53) FindByMolecularFeature C12 H22 O5 10 HMDB00413 LMFA01170089
3-Mercapto-2-mercaptomethylpropanoate 3-Mercapto-2-mercaptomethylpropanoate [ C4 H8 O2 S2, overall=34.12, db=34.12, KEGG ID=C04371, METLIN ID=66171 ] 3-Mercapto-2-mercaptomethylpropanoate + 169.0232 0.8365 34.12 C04371 (170.0301, 20392.84)(171.0322, 3947.13)(172.0202, 14517.3)(173.0229, 676.41) FindByMolecularFeature C4 H8 O2 S2 10
4-(Trimethylammonio)but-2-enoate +1.4025 4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=18.79, db=18.79, KEGG ID=C04114, METLIN ID=66118 ] 4-(Trimethylammonio)but-2-enoate +1.4025 + 143.0949 1.4025 18.79 C04114 (166.0874, 2054.57)(144.1022, 68893.55)(145.1042, 7070.52)(146.0929, 28352.75)(147.0955, 1689.41) FindByMolecularFeature C7 H14 N O2 10
4-Dimethylamino-L-phenylalanine +3.1338997 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=94.77, db=94.77, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +3.1338997 + 208.122 3.1338997 94.77 C18619 (209.1293, 27288.41)(210.1291, 6844.52)(226.156, 308456.4)(227.1588, 42793.8)(228.164, 5706.9) FindByMolecularFeature C11 H16 N2 O2 10
4-Hydroxy-2-quinolone -4.4744997 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.42, db=99.42, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -4.4744997 - 161.0474 4.4744997 99.42 C16716 (160.04, 10477.81)(161.0441, 1267.04)(206.0458, 374419.56)(207.0487, 46737.29)(208.0509, 5564.55)(209.0555, 251.89) FindByMolecularFeature C9 H7 N O2 10
4-O-alpha-Cadinylangolensin 4-O-alpha-Cadinylangolensin [ C31 H40 O4, overall=43.16, db=43.16, Lipid ID=LMPK12160053, METLIN ID=53226 ] 4-O-alpha-Cadinylangolensin + 459.2681 11.6568 43.16 (477.3014, 3951.32)(936.567, 2890.04)(937.5709, 1875.62) FindByMolecularFeature C31 H40 O4 10 LMPK12160053
4-Oxovalproic acid +1.0214 4-Oxovalproic acid [ C8 H14 O3, overall=86.02, db=86.02, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +1.0214 + 175.1213 1.0214 86.02 C16655 (176.1286, 93365.02)(177.1319, 9439.29) FindByMolecularFeature C8 H14 O3 10
4-Phospho-N-pantothenoylcysteine -6.1821 4-Phospho-N-pantothenoylcysteine [ C12 H23 N2 O9 P S, overall=50.68, db=50.68, METLIN ID=6014, HMP ID=HMDB01117 ] 4-Phospho-N-pantothenoylcysteine -6.1821 - 402.0835 6.1821 50.68 (401.0763, 6578.99)(402.0801, 1630.83) FindByMolecularFeature C12 H23 N2 O9 P S 10 HMDB01117
570.6814@6.6496 570.6814@6.6496 + 570.6814 6.6496 (571.6887, 184260.61)(572.6911, 30373.21) FindByMolecularFeature 10
591.5772@0.89229995 591.5772@0.89229995 - 591.5772 0.89229995 (1182.1526, 1681.87)(1183.148, 1555.29)(590.5684, 11258.44)(591.5665, 9205.93)(592.5561, 8068.37)(593.5669, 3362.92) FindByMolecularFeature 10
739.6314@0.90489995 739.6314@0.90489995 + 739.6314 0.90489995 (762.6201, 19993.02)(763.6444, 3880.06)(764.6174, 16027.36)(757.6662, 12987.63)(758.6888, 3206.18)(759.6636, 11478.85) FindByMolecularFeature 10
795.4299@0.89189994 795.4299@0.89189994 - 795.4299 0.89189994 (794.4226, 36208.13)(795.4325, 5234.81)(796.4199, 33286.76)(797.4257, 3238.39)(798.418, 20030.09)(799.4286, 2032.79)(800.4184, 11488.82) FindByMolecularFeature 10
7-octenoic acid 7-octenoic acid [ C8 H14 O2, overall=59.53, db=59.53, METLIN ID=35230 ] 7-octenoic acid + 142.102 4.2355 59.53 (165.0894, 1782.04)(143.1083, 11729.31)(144.1054, 2056.75)(160.1326, 5678.6) FindByMolecularFeature C8 H14 O2 10
7-Oxoheptanoic acid 7-Oxoheptanoic acid [ C7 H12 O3, overall=85.76, db=85.76, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid + 161.1056 1.1984 85.76 C16590 (144.1022, 11074.28)(145.1047, 1483.99)(162.113, 112929.98)(163.1164, 9753.54) FindByMolecularFeature C7 H12 O3 10
821.4311@0.8886 821.4311@0.8886 - 821.4311 0.8886 (820.4238, 4980.57)(821.4082, 3668.36)(822.4092, 7138.11)(823.4035, 5726.3)(824.3967, 7863.02) FindByMolecularFeature 10
8-Hydroxyadenine 8-Hydroxyadenine [ C5 H5 N5 O, overall=85.42, db=85.42, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine + 151.0499 3.0957 85.42 (152.0571, 136477.02)(153.0599, 10261.56) FindByMolecularFeature C5 H5 N5 O 10 HMDB00542
8Z-heptadecenoic acid 8Z-heptadecenoic acid [ C17 H32 O2, overall=44.62, db=44.62, METLIN ID=34952 ] 8Z-heptadecenoic acid + 268.2403 11.8765 44.62 (291.23, 2259.43)(269.2484, 4331.19)(286.2725, 1577.37) FindByMolecularFeature C17 H32 O2 10
9,12-dioxo-dodecanoic acid +7.5603 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=82.15, db=82.15, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid +7.5603 + 228.1368 7.5603 82.15 (211.1337, 22122.31)(212.1379, 3455.76)(251.1264, 32315.68)(252.1301, 4437.11)(229.1444, 27930.58)(230.1477, 3994.33)(246.1708, 8704.9)(247.1771, 2497.99) FindByMolecularFeature C12 H20 O4 10 LMFA01060092
A 80987 +13.735001 A 80987 [ C37 H43 N5 O6, overall=46.19, db=46.19, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 +13.735001 + 653.325 13.735001 46.19 C15661 (654.3323, 3071.24)(655.335, 1854.63) FindByMolecularFeature C37 H43 N5 O6 10
Acarbose (M8) Acarbose (M8) [ C12 H23 N O9, overall=51.60, db=51.60, CAS ID=, METLIN ID=766 ] Acarbose (M8) + 325.1372 0.94220006 51.6 (308.1351, 6878.15)(309.1355, 1562.03)(348.1292, 3099.47)(326.1449, 7430.5)(327.1527, 1963.54) FindByMolecularFeature C12 H23 N O9 10
AF-2 AF-2 [ C11 H8 N2 O5, overall=63.06, db=63.06, CAS ID=3688-53-7, KEGG ID=C19558, METLIN ID=73228 ] 3688-53-7 AF-2 - 248.0464 1.3884001 63.06 C19558 (247.0391, 57618.57)(248.0385, 7537.96)(249.0372, 3043.1)(307.0642, 738.0) FindByMolecularFeature C11 H8 N2 O5 10
alpha-Amylcinnamaldehyde alpha-Amylcinnamaldehyde [ C14 H18 O, overall=96.05, db=96.05, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ] 122-40-7 alpha-Amylcinnamaldehyde + 224.1169 1.0603 96.05 C12288 (225.1244, 329450.97)(226.1274, 42914.63)(227.1296, 5130.57) FindByMolecularFeature C14 H18 O 10
Avermectin A1a monosaccharide +6.4822006 Avermectin A1a monosaccharide [ C42 H62 O11, overall=84.84, db=84.84, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +6.4822006 + 759.4557 6.4822006 84.84 C11982 (760.463, 85661.23)(761.4661, 30374.82)(762.4683, 3158.05) FindByMolecularFeature C42 H62 O11 10
Bestatin Bestatin [ C16 H24 N2 O4, overall=73.93, db=73.93, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin + 308.174 4.5762997 73.93 C00732 (309.1813, 33917.37)(310.184, 7444.41)(311.191, 4241.37) FindByMolecularFeature C16 H24 N2 O4 10
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe -7.4078 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=62.97, db=62.97, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe -7.4078 - 608.3189 7.4078 62.97 (607.3116, 2572.41)(608.3152, 1544.4)(609.3259, 1225.13) FindByMolecularFeature C33 H44 N4 O7 10
C10 H11 N5 +1.124 [ C10 H11 N5, overall=43.25, db=0.00, mfg=86.50 ] C10 H11 N5 +1.124 + 201.1009 1.124 43.25 (202.1082, 44573.08)(203.1109, 5419.97)(219.1345, 4904.52) FindByMolecularFeature C10 H11 N5 10
C10 H15 Cl N2 O5 [ C10 H15 Cl N2 O5, overall=49.44, db=0.00, mfg=98.88 ] C10 H15 Cl N2 O5 - 278.0666 3.4045997 49.44 (277.0593, 50038.52)(278.0628, 6044.39)(279.0566, 16859.55)(280.0595, 2423.27) FindByMolecularFeature C10 H15 Cl N2 O5 10
C10 H4 N3 O6 S3 [ C10 H4 N3 O6 S3, overall=44.14, db=0.00, mfg=88.29 ] C10 H4 N3 O6 S3 - 357.9261 0.6817 44.14 (356.9194, 5073.48)(357.9178, 894.03)(358.9167, 866.74) FindByMolecularFeature C10 H4 N3 O6 S3 10
C11 H Cl N2 O10 S2 [ C11 H Cl N2 O10 S2, overall=40.59, db=0.00, mfg=81.17 ] C11 H Cl N2 O10 S2 + 419.8768 0.88100004 40.59 (420.8844, 53836.99)(421.8873, 3405.42)(422.8824, 17652.95)(840.7548, 4541.61) FindByMolecularFeature C11 H Cl N2 O10 S2 10
C11 H8 Cl [ C11 H8 Cl, overall=23.79, db=0.00, mfg=47.59 ] C11 H8 Cl - 175.0315 0.9634 23.79 (349.055, 2367.4)(174.0241, 5591.42)(220.0292, 4339.5) FindByMolecularFeature C11 H8 Cl 10
C12 H Cl3 N5 O11 S2 [ C12 H Cl3 N5 O11 S2, overall=39.28, db=0.00, mfg=78.56 ] C12 H Cl3 N5 O11 S2 - 559.8167 0.87460005 39.28 (558.8094, 27547.81)(559.8106, 2145.21)(560.8072, 26048.29)(561.8098, 1929.95)(562.8033, 11109.14)(563.8058, 1302.78)(564.7944, 4687.77) FindByMolecularFeature C12 H Cl3 N5 O11 S2 10
C12 H16 N6 [ C12 H16 N6, overall=49.11, db=0.00, mfg=98.22 ] C12 H16 N6 + 244.1431 1.4023 49.11 (227.1398, 8908.97)(267.1351, 4453.15)(245.1507, 238097.27)(246.1537, 34105.96)(247.1524, 5115.4) FindByMolecularFeature C12 H16 N6 10
C12 H18 N9 O3 [ C12 H18 N9 O3, overall=42.43, db=0.00, mfg=84.85 ] C12 H18 N9 O3 + 336.1533 1.08 42.43 (359.1435, 2519.44)(337.1611, 29795.54)(338.1636, 5310.51) FindByMolecularFeature C12 H18 N9 O3 10
C12 H26 O8 [ C12 H26 O8, overall=47.98, db=0.00, mfg=95.97 ] C12 H26 O8 + 298.1632 3.4227002 47.98 (321.1524, 73613.96)(322.1562, 10587.04)(323.1572, 4158.51)(299.1705, 74034.73)(300.1744, 10476.08)(301.174, 7854.27)(302.1723, 1218.73)(316.1972, 3753.23) FindByMolecularFeature C12 H26 O8 10
C13 H14 N4 O5 [ C13 H14 N4 O5, overall=41.09, db=0.00, mfg=82.18 ] C13 H14 N4 O5 + 306.0957 1.2821 41.09 (289.0917, 1734.27)(329.0849, 7095.67)(330.0883, 1325.96)(307.1014, 2796.99)(324.1297, 7056.71)(325.1304, 1287.34) FindByMolecularFeature C13 H14 N4 O5 10
C13 H14 N7 O [ C13 H14 N7 O, overall=37.67, db=0.00, mfg=75.33 ] C13 H14 N7 O + 284.1269 6.5794997 37.67 (267.1219, 6612.44)(268.1254, 1541.68)(307.1165, 7315.68)(285.1341, 5333.28)(302.161, 2330.08) FindByMolecularFeature C13 H14 N7 O 10
C13 H25 N O2 [ C13 H25 N O2, overall=37.86, db=0.00, mfg=75.72 ] C13 H25 N O2 + 227.1892 8.7161 37.86 (250.1785, 8122.42)(251.1771, 1948.41)(228.1964, 20975.01)(229.1989, 4494.03) FindByMolecularFeature C13 H25 N O2 10
C13 H28 O3 S2 [ C13 H28 O3 S2, overall=41.28, db=0.00, mfg=82.56 ] C13 H28 O3 S2 + 296.1474 3.4933999 41.28 (319.1366, 22701.51)(320.1442, 2968.48)(321.1468, 2583.06)(297.1547, 37101.29)(298.1594, 6773.34)(299.1653, 3216.11)(314.1812, 15166.91)(315.1821, 3573.33) FindByMolecularFeature C13 H28 O3 S2 10
C16 H3 Cl3 N4 O11 S3 [ C16 H3 Cl3 N4 O11 S3, overall=40.67, db=0.00, mfg=81.33 ] C16 H3 Cl3 N4 O11 S3 - 627.8039 0.8735 40.67 (626.7967, 17018.99)(627.7979, 2391.01)(628.7943, 17918.6)(629.7943, 2345.73)(630.7883, 7388.27)(631.7957, 1298.33)(632.7803, 4781.98)(633.8, 1092.28) FindByMolecularFeature C16 H3 Cl3 N4 O11 S3 10
C16 H31 Cl N2 O5 S [ C16 H31 Cl N2 O5 S, overall=43.76, db=0.00, mfg=87.53 ] C16 H31 Cl N2 O5 S - 398.1643 11.430501 43.76 (397.1567, 3775.5)(398.1601, 928.9)(399.155, 1504.21) FindByMolecularFeature C16 H31 Cl N2 O5 S 10
C17 H N3 O4 S3 [ C17 H N3 O4 S3, overall=44.67, db=0.00, mfg=89.35 ] C17 H N3 O4 S3 + 406.9134 0.92080003 44.67 (407.9207, 8899.71)(408.9211, 2101.24)(409.9204, 1696.73) FindByMolecularFeature C17 H N3 O4 S3 10
C17 H24 N2 O3 [ C17 H24 N2 O3, overall=49.65, db=0.00, mfg=99.30 ] C17 H24 N2 O3 + 304.1791 7.2663 49.65 (327.1682, 88723.76)(328.1714, 16599.07)(329.175, 2672.3)(631.3458, 9477.79)(632.3487, 3711.16)(305.1865, 219886.1)(306.1896, 40588.46)(307.191, 5417.73) FindByMolecularFeature C17 H24 N2 O3 10
C19 H26 N21 O3 -10.603701 [ C19 H26 N21 O3, overall=39.36, db=0.00, mfg=78.73 ] C19 H26 N21 O3 -10.603701 - 596.2528 10.603701 39.36 (595.2455, 4458.24)(596.248, 1445.49) FindByMolecularFeature C19 H26 N21 O3 10
C20 H29 Cl N5 O17 [ C20 H29 Cl N5 O17, overall=41.96, db=0.00, mfg=83.91 ] C20 H29 Cl N5 O17 - 646.1248 10.413401 41.96 (645.1171, 3987.92)(646.1224, 1119.6)(647.1161, 1530.41) FindByMolecularFeature C20 H29 Cl N5 O17 10
C20 H47 N11 O9 [ C20 H47 N11 O9, overall=43.67, db=0.00, mfg=87.35 ] C20 H47 N11 O9 + 585.3568 6.6872 43.67 (586.364, 95332.63)(587.3662, 17827.19)(588.3625, 1197.42) FindByMolecularFeature C20 H47 N11 O9 10
C21 H35 N O S3 [ C21 H35 N O S3, overall=42.22, db=0.00, mfg=84.44 ] C21 H35 N O S3 + 413.1893 3.4190998 42.22 (436.1791, 1318.0)(414.1957, 9729.8)(415.1948, 2502.99)(416.1972, 1706.59) FindByMolecularFeature C21 H35 N O S3 10
C21 H6 N O23 S +6.2853994 [ C21 H6 N O23 S, overall=38.71, db=0.00, mfg=77.43 ] C21 H6 N O23 S +6.2853994 + 671.9046 6.2853994 38.71 (672.9121, 394505.62)(673.9142, 63184.15)(674.9146, 4673.48) FindByMolecularFeature C21 H6 N O23 S 10
C22 H44 Cl N3 S2 [ C22 H44 Cl N3 S2, overall=36.92, db=0.00, mfg=73.84 ] C22 H44 Cl N3 S2 + 449.2678 6.2529 36.92 (472.255, 3610.1)(473.2593, 1443.8)(467.3018, 77902.38)(468.3046, 12654.79)(469.2952, 36048.62)(470.2962, 1053.8)(916.5672, 4896.89)(917.5705, 2268.99) FindByMolecularFeature C22 H44 Cl N3 S2 10
C23 H10 N O24 S +6.3881 [ C23 H10 N O24 S, overall=37.67, db=0.00, mfg=75.34 ] C23 H10 N O24 S +6.3881 + 715.9307 6.3881 37.67 (716.9382, 195776.9)(717.9408, 29258.96)(718.9404, 2408.57) FindByMolecularFeature C23 H10 N O24 S 10
C23 H52 Cl N28 [ C23 H52 Cl N28, overall=23.81, db=0.00, mfg=47.62 ] C23 H52 Cl N28 + 755.4614 0.90199995 23.81 (778.4511, 12565.42)(773.4959, 10701.12) FindByMolecularFeature C23 H52 Cl N28 10
C24 H3 O S5 [ C24 H3 O S5, overall=41.20, db=0.00, mfg=82.41 ] C24 H3 O S5 + 466.8797 0.9267 41.2 (467.887, 9771.99)(468.8869, 3317.28)(469.8853, 2402.99) FindByMolecularFeature C24 H3 O S5 10
C24 H8 N3 O25 +6.4363 [ C24 H8 N3 O25, overall=39.87, db=0.00, mfg=79.74 ] C24 H8 N3 O25 +6.4363 + 737.9443 6.4363 39.87 (738.9511, 110436.88)(739.954, 18841.01)(740.9524, 1849.46) FindByMolecularFeature C24 H8 N3 O25 10
C25 H27 N [ C25 H27 N, overall=30.92, db=0.00, mfg=61.83 ] C25 H27 N - 341.2158 13.4293 30.92 (340.2086, 3813.8)(341.2129, 1429.52) FindByMolecularFeature C25 H27 N 10
C28 H19 N18 O5 [ C28 H19 N18 O5, overall=31.36, db=0.00, mfg=62.73 ] C28 H19 N18 O5 + 687.1797 14.252899 31.36 (710.1686, 2284.48)(705.2124, 39315.82)(706.2104, 17251.5) FindByMolecularFeature C28 H19 N18 O5 10
C29 H57 N8 O11 [ C29 H57 N8 O11, overall=45.63, db=0.00, mfg=91.25 ] C29 H57 N8 O11 + 693.4158 6.2475 45.63 (694.4231, 182774.28)(695.4255, 54792.72)(696.4275, 5552.41) FindByMolecularFeature C29 H57 N8 O11 10
C3 Cl3 N S2 [ C3 Cl3 N S2, overall=21.76, db=0.00, mfg=43.51 ] C3 Cl3 N S2 + 218.8533 0.89259994 21.76 (460.6948, 4056.62)(236.8866, 9619.68) FindByMolecularFeature C3 Cl3 N S2 10
C3 H Cl O2 [ C3 H Cl O2, overall=36.03, db=0.00, mfg=72.06 ] C3 H Cl O2 - 103.9642 0.87960005 36.03 (102.957, 103770.66)(103.9601, 1449.27)(104.9541, 35765.06)(162.9814, 618.63) FindByMolecularFeature C3 H Cl O2 10
C30 H42 N3 O [ C30 H42 N3 O, overall=37.41, db=0.00, mfg=74.83 ] C30 H42 N3 O - 460.3324 13.7534 37.41 (459.3251, 2485.98)(460.3283, 985.75)(505.3334, 932.93) FindByMolecularFeature C30 H42 N3 O 10
C31 H15 N10 O21 S3 [ C31 H15 N10 O21 S3, overall=36.31, db=0.00, mfg=72.62 ] C31 H15 N10 O21 S3 + 958.959 0.8833 36.31 (959.9662, 8943.13)(960.9659, 1942.29)(961.963, 1309.35) FindByMolecularFeature C31 H15 N10 O21 S3 10
C31 H8 N2 O22 [ C31 H8 N2 O22, overall=44.83, db=0.00, mfg=89.66 ] C31 H8 N2 O22 + 759.9572 6.4817 44.83 (760.9642, 35209.36)(761.9698, 10505.02)(762.9711, 1748.85) FindByMolecularFeature C31 H8 N2 O22 10
C35 H61 Cl N14 S [ C35 H61 Cl N14 S, overall=23.81, db=0.00, mfg=47.62 ] C35 H61 Cl N14 S - 744.4667 0.89189994 23.81 (743.454, 5808.91)(789.468, 11720.6) FindByMolecularFeature C35 H61 Cl N14 S 10
C37 H19 N2 O3 [ C37 H19 N2 O3, overall=32.53, db=0.00, mfg=65.06 ] C37 H19 N2 O3 + 539.1411 13.151001 32.53 (562.1315, 4366.63)(540.1493, 2218.16)(557.1748, 24977.77)(558.1721, 10184.52) FindByMolecularFeature C37 H19 N2 O3 10
C4 H Cl3 O2 [ C4 H Cl3 O2, overall=23.56, db=0.00, mfg=47.12 ] C4 H Cl3 O2 + 185.9024 0.8905999 23.56 (208.8918, 82255.85)(394.7923, 19409.92)(186.9118, 3981.73) FindByMolecularFeature C4 H Cl3 O2 10
C40 H86 Cl N5 O4 [ C40 H86 Cl N5 O4, overall=23.81, db=0.00, mfg=47.61 ] C40 H86 Cl N5 O4 + 735.6388 0.90409994 23.81 (758.6241, 9979.76)(753.6706, 7264.3) FindByMolecularFeature C40 H86 Cl N5 O4 10
C44 H27 N8 O4 [ C44 H27 N8 O4, overall=29.68, db=0.00, mfg=59.37 ] C44 H27 N8 O4 + 731.2148 14.2547 29.68 (732.2235, 3846.35)(733.2225, 2103.17) FindByMolecularFeature C44 H27 N8 O4 10
C45 H86 N O8 [ C45 H86 N O8, overall=47.58, db=0.00, mfg=95.15 ] C45 H86 N O8 + 768.6356 13.735001 47.58 (769.6423, 11481.71)(770.6453, 5202.8)(771.6502, 1828.99) FindByMolecularFeature C45 H86 N O8 10
C48 H26 Cl N10 [ C48 H26 Cl N10, overall=35.25, db=0.00, mfg=70.51 ] C48 H26 Cl N10 + 777.2049 13.778501 35.25 (778.2119, 4251.6)(779.2123, 3018.75)(780.2104, 2487.8) FindByMolecularFeature C48 H26 Cl N10 10
C48 H88 O2 S2 [ C48 H88 O2 S2, overall=40.03, db=0.00, mfg=80.07 ] C48 H88 O2 S2 - 760.6236 13.722501 40.03 (759.6159, 1978.01)(760.6188, 1611.36)(761.6191, 775.78)(805.6222, 8371.51)(806.6242, 5178.53)(807.6193, 2863.38) FindByMolecularFeature C48 H88 O2 S2 10
C49 H60 Cl3 N6 S [ C49 H60 Cl3 N6 S, overall=40.46, db=0.00, mfg=80.92 ] C49 H60 Cl3 N6 S - 869.3657 0.8913 40.46 (868.3595, 6253.96)(869.3602, 4265.21)(870.3575, 5880.1)(871.3605, 3164.71)(872.3538, 4570.82)(873.3719, 1530.08) FindByMolecularFeature C49 H60 Cl3 N6 S 10
C5 H N O3 S +0.8422001 [ C5 H N O3 S, overall=40.38, db=0.00, mfg=80.76 ] C5 H N O3 S +0.8422001 + 154.9679 0.8422001 40.38 (155.975, 38939.49)(156.9778, 2948.43)(157.9756, 4666.33) FindByMolecularFeature C5 H N O3 S 10
C6 H Cl O9 S [ C6 H Cl O9 S, overall=23.80, db=0.00, mfg=47.61 ] C6 H Cl O9 S + 283.9031 0.8835 23.8 (284.9102, 42690.14)(568.8192, 5481.78) FindByMolecularFeature C6 H Cl O9 S 10
C8 H11 Cl N4 O S [ C8 H11 Cl N4 O S, overall=23.80, db=0.00, mfg=47.61 ] C8 H11 Cl N4 O S - 246.0358 0.9621 23.8 (245.0291, 15329.69)(305.048, 11635.21)(291.0312, 6640.94) FindByMolecularFeature C8 H11 Cl N4 O S 10
C8 H11 N O4 [ C8 H11 N O4, overall=42.47, db=0.00, mfg=84.95 ] C8 H11 N O4 + 185.0692 2.1166 42.47 (208.0587, 3193.43)(186.0766, 25048.33)(187.0796, 2786.71) FindByMolecularFeature C8 H11 N O4 10
C8 H18 O5 [ C8 H18 O5, overall=41.52, db=0.00, mfg=83.05 ] C8 H18 O5 + 194.1159 3.6405997 41.52 (217.1031, 2150.06)(195.1231, 26876.59)(196.1272, 3128.58)(212.15, 4259.7) FindByMolecularFeature C8 H18 O5 10
C8 H6 [ C8 H6, overall=48.67, db=0.00, mfg=97.34 ] C8 H6 + 102.0469 3.4291 48.67 (103.0541, 11449.1)(120.0807, 110035.02)(121.084, 11722.87)(122.0952, 1541.01) FindByMolecularFeature C8 H6 10
C9 H10 Cl2 O9 S5 [ C9 H10 Cl2 O9 S5, overall=41.60, db=0.00, mfg=83.21 ] C9 H10 Cl2 O9 S5 - 491.8295 0.87540007 41.6 (490.822, 35479.16)(491.8249, 2163.14)(492.8194, 31960.74)(493.8231, 1553.14)(494.8158, 12731.78) FindByMolecularFeature C9 H10 Cl2 O9 S5 10
C9 H14 [ C9 H14, overall=37.15, db=0.00, mfg=74.30 ] C9 H14 + 122.1093 5.2757006 37.15 (123.1166, 14096.83)(124.1194, 1522.57)(125.1073, 789.7) FindByMolecularFeature C9 H14 10
C9 H18 N2 O [ C9 H18 N2 O, overall=48.05, db=0.00, mfg=96.10 ] C9 H18 N2 O + 170.1425 0.94200003 48.05 (171.1491, 37879.23)(172.1524, 4519.84)(188.1764, 892647.3)(189.1782, 111055.75)(190.1792, 8108.43) FindByMolecularFeature C9 H18 N2 O 10
C9 H4 N O S [ C9 H4 N O S, overall=33.92, db=0.00, mfg=67.83 ] C9 H4 N O S - 174.0016 0.8292999 33.92 (172.9944, 24977.31)(173.9957, 4257.85) FindByMolecularFeature C9 H4 N O S 10
Carbidopa +3.5523 Carbidopa [ C10 H14 N2 O4, overall=79.03, db=79.03, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa +3.5523 + 226.0959 3.5523 79.03 C07562 (209.0941, 2416.37)(249.0857, 5277.6)(227.1037, 28391.45)(228.1082, 5191.6)(229.1074, 1482.63) FindByMolecularFeature C10 H14 N2 O4 10
Carpipramine Carpipramine [ C28 H38 N4 O, overall=56.24, db=56.24, CAS ID=100482-23-3, KEGG ID=C12896, METLIN ID=69506 ] 100482-23-3 Carpipramine + 468.2873 6.3042 56.24 C12896 (469.295, 130620.49)(470.2979, 5655.92) FindByMolecularFeature C28 H38 N4 O 10
CAY10598 CAY10598 [ C21 H29 N5 O2, overall=41.38, db=41.38, CAS ID=346673-06-1, METLIN ID=45515 ] 346673-06-1 CAY10598 + 383.2285 6.0085998 41.38 (384.2342, 1859.55)(401.2625, 135349.48)(402.2654, 15791.16)(784.4896, 38363.95)(785.4935, 14497.49)(786.4962, 4376.1) FindByMolecularFeature C21 H29 N5 O2 10
Chloromebuform +8.3107 Chloromebuform [ C13 H19 Cl N2, overall=41.88, db=41.88, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ] 37407-77-5 Chloromebuform +8.3107 + 238.1214 8.3107 41.88 C19037 (261.1106, 14983.53)(262.114, 2330.24)(239.1296, 7991.31)(240.1325, 2184.47) FindByMolecularFeature C13 H19 Cl N2 10
cis-Caryophyllene +10.4187 cis-Caryophyllene [ C14 H22, overall=95.79, db=95.79, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.4187 + 190.1728 10.4187 95.79 (191.1802, 114003.55)(192.1835, 17488.37)(193.1914, 2132.58)(208.2061, 2228.28) FindByMolecularFeature C14 H22 10
Convicine Convicine [ C10 H15 N3 O8, overall=76.58, db=76.58, CAS ID=19286-37-4, KEGG ID=C08430, METLIN ID=66969 ] 19286-37-4 Convicine - 305.0853 3.405 76.58 C08430 (304.078, 10890.2)(305.0794, 1772.26) FindByMolecularFeature C10 H15 N3 O8 10
Costatone Costatone [ C10 H12 Br2 Cl2 O2, overall=35.88, db=35.88, CAS ID=63023-59-6, KEGG ID=C17104, METLIN ID=71563 ] 63023-59-6 Costatone + 391.8555 0.8875 35.88 C17104 (414.8451, 25382.65)(806.6996, 6929.95) FindByMolecularFeature C10 H12 Br2 Cl2 O2 10
Crassin Acetate Crassin Acetate [ C22 H32 O5, overall=67.75, db=67.75, CAS ID=28068-69-1, METLIN ID=43734 ] 28068-69-1 Crassin Acetate + 359.1995 5.8946 67.75 (377.2335, 16715.68)(378.2353, 2554.83)(736.4327, 12813.35)(737.4358, 5475.36)(738.4375, 1538.17) FindByMolecularFeature C22 H32 O5 10
Credazine Credazine [ C11 H10 N2 O, overall=55.09, db=55.09, CAS ID=14491-59-9, KEGG ID=C19116, METLIN ID=72858 ] 14491-59-9 Credazine + 186.0762 1.4009 55.09 C19116 (209.0655, 23000.97)(210.0759, 4661.14)(395.1411, 3652.4)(187.0865, 26467.84)(188.096, 6362.85)(189.0886, 4540.43)(390.1856, 2842.31)(391.1817, 1494.46)(373.1657, 1465.05) FindByMolecularFeature C11 H10 N2 O 10
Deoxymiroestrol +11.6236 Deoxymiroestrol [ C20 H22 O5, overall=80.51, db=80.51, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol +11.6236 + 342.1473 11.6236 80.51 C18164 (365.136, 26658.37)(366.1394, 6971.47)(343.1541, 18906.79)(344.1578, 4630.24)(360.1807, 12793.91)(361.1846, 3105.44) FindByMolecularFeature C20 H22 O5 10
Dimethoxane -5.4481 Dimethoxane [ C8 H14 O4, overall=84.19, db=84.19, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ] 828-00-2 Dimethoxane -5.4481 - 174.089 5.4481 84.19 C19402 (173.0817, 22594.06)(174.0852, 2699.07) FindByMolecularFeature C8 H14 O4 10
Disulfoton Disulfoton [ C8 H19 O2 P S3, overall=25.45, db=25.45, CAS ID=298-04-4, KEGG ID=C18400, METLIN ID=44559 ] 298-04-4 Disulfoton - 274.0299 0.9634 25.45 C18400 (273.024, 5740.8)(333.0369, 4012.02)(319.025, 2929.7)(320.0267, 1381.35) FindByMolecularFeature C8 H19 O2 P S3 10
E-64 E-64 [ C15 H27 N5 O5, overall=83.65, db=83.65, CAS ID=66701-25-5, KEGG ID=C01341, METLIN ID=44981 ] 66701-25-5 E-64 + 357.1998 4.5558 83.65 C01341 (358.2072, 15333.95)(359.21, 2434.65)(360.2085, 1033.25) FindByMolecularFeature C15 H27 N5 O5 10
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.2193 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=63.61, db=63.61, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.2193 + 414.2041 10.2193 63.61 C15440 (437.1929, 7520.4)(438.1971, 3132.32)(415.2115, 6611.86)(416.215, 2863.66)(432.2396, 3668.55) FindByMolecularFeature C24 H30 O6 10
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.622 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=73.47, db=73.47, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.622 + 414.2045 10.622 73.47 C15440 (437.1938, 6630.89)(438.1974, 2161.85)(415.2126, 12110.65)(416.2165, 3805.97) FindByMolecularFeature C24 H30 O6 10
Ethyl-imidazole carboxylate Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=95.20, db=95.20, CAS ID=23785-21-9, METLIN ID=2646 ] 23785-21-9 Ethyl-imidazole carboxylate + 140.0586 1.1319999 95.2 (141.066, 218409.0)(142.0708, 15591.83)(143.0783, 1103.72) FindByMolecularFeature C6 H8 N2 O2 10
Fluvoxamine +6.624901 Fluvoxamine [ C15 H21 F3 N2 O2, overall=73.87, db=73.87, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine +6.624901 + 318.1582 6.624901 73.87 C07571 (341.1485, 23451.2)(342.1515, 4970.75)(659.3077, 3042.88)(319.1656, 106937.85)(320.1686, 24030.65)(321.1674, 4303.48)(637.3214, 1842.76) FindByMolecularFeature C15 H21 F3 N2 O2 10
GW 627368X GW 627368X [ C30 H28 N2 O6 S, overall=66.62, db=66.62, CAS ID=439288-66-1, METLIN ID=45169 ] 439288-66-1 GW 627368X - 544.1679 11.431899 66.62 (543.1606, 2909.21)(544.1625, 849.75) FindByMolecularFeature C30 H28 N2 O6 S 10
HC Yellow No. 4 HC Yellow No. 4 [ C10 H14 N2 O5, overall=95.83, db=95.83, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ] 59820-43-8 HC Yellow No. 4 + 242.0911 3.4166 95.83 C19431 (265.0803, 78189.23)(266.0839, 9736.75)(267.087, 1746.62)(507.1751, 9136.9)(508.1792, 2867.62)(243.0987, 29318.44)(244.1029, 3418.8)(245.1034, 1817.5) FindByMolecularFeature C10 H14 N2 O5 10
His Met Phe His Met Phe [ C20 H27 N5 O4 S, overall=86.88, db=86.88, METLIN ID=23590 ] His Met Phe - 433.1802 3.3278 86.88 (432.1732, 9524.02)(433.1754, 2222.91)(434.1715, 1092.49)(478.1786, 5471.61)(479.1801, 1335.43)(480.1781, 776.52) FindByMolecularFeature C20 H27 N5 O4 S 10
Homaline +6.4829993 Homaline [ C30 H42 N4 O2, overall=65.80, db=65.80, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ] 20410-93-9 Homaline +6.4829993 + 512.3145 6.4829993 65.8 C10599 (513.3217, 220238.31)(514.3235, 13779.11)(515.3254, 2746.64) FindByMolecularFeature C30 H42 N4 O2 10
Ile Val Asp Ile Val Asp [ C15 H27 N3 O6, overall=82.00, db=82.00, METLIN ID=21663 ] Ile Val Asp + 345.1897 3.1526 82 (346.1975, 20443.94)(347.2022, 3419.89)(348.1904, 1394.2) FindByMolecularFeature C15 H27 N3 O6 10
iso-Debromo-laurinterol iso-Debromo-laurinterol [ C15 H20 O, overall=84.44, db=84.44, METLIN ID=53401 ] iso-Debromo-laurinterol + 238.1327 1.2555001 84.44 (239.14, 45449.87)(240.1429, 6970.09) FindByMolecularFeature C15 H20 O 10
Leptophos Leptophos [ C13 H10 Br Cl2 O3 P S, overall=35.78, db=35.78, CAS ID=21609-90-5, KEGG ID=C19003, METLIN ID=72754 ] 21609-90-5 Leptophos - 425.8555 0.9028001 35.78 C19003 (424.8546, 12721.59)(425.8537, 3147.87)(426.8514, 6694.41)(427.8511, 1583.85)(428.848, 1350.19)(406.8393, 1464.13) FindByMolecularFeature C13 H10 Br Cl2 O3 P S 10
L-gamma-glutamyl-L-isoleucine +3.709 L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=92.11, db=92.11, METLIN ID=62019, HMP ID=HMDB11170 ] L-gamma-glutamyl-L-isoleucine +3.709 + 260.1386 3.709 92.11 (243.1339, 16646.48)(244.137, 2722.81)(283.1271, 4596.37)(261.1459, 83145.95)(262.1492, 10451.36)(263.1495, 2417.42) FindByMolecularFeature C11 H20 N2 O5 10 HMDB11170
L-isoleucyl-L-proline +3.9987998 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=96.63, db=96.63, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +3.9987998 + 228.1482 3.9987998 96.63 (251.1394, 2136.42)(229.1555, 126763.61)(230.1584, 16326.16)(231.1637, 2047.49)(457.3018, 1148.73) FindByMolecularFeature C11 H20 N2 O3 10 HMDB11174
L-Tryptophan L-Tryptophan [ C11 H12 N2 O2, overall=87.31, db=87.31, CAS ID=73-22-3, KEGG ID=C00078, METLIN ID=33, HMP ID=HMDB00929 ] 73-22-3 L-Tryptophan - 204.09 3.9517999 87.31 C00078 (203.0827, 20389.51)(204.0855, 2714.37) FindByMolecularFeature C11 H12 N2 O2 10 HMDB00929
Lupulone +10.6074 Lupulone [ C26 H38 O4, overall=88.73, db=88.73, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone +10.6074 + 414.2741 10.6074 88.73 C10706 (437.2623, 3292.34)(415.2822, 40837.85)(416.286, 10375.59)(417.289, 2053.67)(829.5597, 8001.33)(830.5637, 4613.88)(831.5628, 1659.19) FindByMolecularFeature C26 H38 O4 10
Mannosyl-1beta-phosphomycoketide C34 -10.595201 Mannosyl-1beta-phosphomycoketide C34 [ C40 H81 O9 P, overall=52.53, db=52.53, Lipid ID=LMPK01000061, METLIN ID=82404 ] Mannosyl-1beta-phosphomycoketide C34 -10.595201 - 782.5683 10.595201 52.53 (781.5595, 1920.12)(782.5624, 1176.48)(783.5752, 2054.51) FindByMolecularFeature C40 H81 O9 P 10 LMPK01000061
Melochinone Melochinone [ C22 H21 N O2, overall=76.56, db=76.56, CAS ID=57609-68-4, KEGG ID=C10727, METLIN ID=68530 ] 57609-68-4 Melochinone + 353.1382 4.8786 76.56 C10727 (354.145, 13927.53)(355.1516, 3363.97)(356.1489, 1391.35) FindByMolecularFeature C22 H21 N O2 10
Mesobilirubinogen +9.248199 Mesobilirubinogen [ C33 H44 N4 O6, overall=20.39, db=20.39, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +9.248199 + 592.3261 9.248199 20.39 C05790 (615.3156, 176784.78)(616.3185, 67639.6)(617.331, 157092.61)(618.3345, 55881.64)(619.3461, 112463.63)(620.3496, 38935.69)(621.3525, 8491.67)(622.3541, 1613.2)(1207.6403, 4839.72)(1208.6403, 4064.22)(1209.6512, 10287.01)(1210.6575, 6534.28)(1211.6682, 13545.25)(593.3338, 308380.38)(594.3368, 112692.98)(595.3495, 273016.0)(596.3526, 96493.37)(597.3645, 181962.95) FindByMolecularFeature C33 H44 N4 O6 10 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=65.24, db=65.24, Lipid ID=LMST03020316, METLIN ID=42251 ] MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo + 488.3078 6.3242 65.24 (489.3151, 20769.41)(490.3174, 3506.33) FindByMolecularFeature C28 H44 F2 O3 10 LMST03020316
N-(Phenylmethyl)-N-methyl-2-pyridinamine N-(Phenylmethyl)-N-methyl-2-pyridinamine [ C13 H14 N2, overall=65.44, db=65.44, KEGG ID=C15141, METLIN ID=70631 ] N-(Phenylmethyl)-N-methyl-2-pyridinamine + 198.1135 1.3978999 65.44 C15141 (221.1029, 84704.29)(222.1082, 9629.52)(223.1114, 6355.37)(199.1196, 26305.95)(200.1273, 5193.36)(201.125, 3372.35) FindByMolecularFeature C13 H14 N2 10
N,O-Didesmethylverapamil -10.5996 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=81.00, db=81.00, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil -10.5996 - 426.2518 10.5996 81 (425.2448, 23757.09)(426.2481, 7089.56) FindByMolecularFeature C25 H34 N2 O4 10
N2-Acetyl-L-aminoadipate -1.384 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=99.41, db=99.41, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -1.384 - 203.0792 1.384 99.41 C12986 (405.1503, 144103.22)(406.1536, 26528.38)(407.1554, 5771.03)(408.1554, 1062.11)(202.0721, 1055684.2)(203.0754, 95798.47)(204.0822, 15215.44)(205.0816, 1634.02)(248.0765, 1057.6) FindByMolecularFeature C8 H13 N O5 10
N-cis-tetradec-9Z-enoyl-L-Homoserine lactone N-cis-tetradec-9Z-enoyl-L-Homoserine lactone [ C18 H31 N O3, overall=49.73, db=49.73, METLIN ID=64725 ] N-cis-tetradec-9Z-enoyl-L-Homoserine lactone - 369.2488 14.0929 49.73 (368.2415, 4971.07)(369.2424, 1336.53) FindByMolecularFeature C18 H31 N O3 10
N-Desmethylzafirlukast N-Desmethylzafirlukast [ C30 H31 N3 O6 S, overall=46.71, db=46.71, CAS ID=215733-04-3, METLIN ID=3053 ] 215733-04-3 N-Desmethylzafirlukast + 561.197 3.4289002 46.71 (584.1856, 2456.49)(562.2042, 9747.27)(563.2049, 2118.08) FindByMolecularFeature C30 H31 N3 O6 S 10
N-Hydroxy-L-phenylalanine +5.7980003 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=65.86, db=65.86, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +5.7980003 + 181.0746 5.7980003 65.86 C19712 (164.0712, 13970.52)(182.0819, 36705.21)(183.0916, 4712.84) FindByMolecularFeature C9 H11 N O3 10
N-Hydroxynorcocaine N-Hydroxynorcocaine [ C16 H19 N O5, overall=82.39, db=82.39, CAS ID=72182-43-5, METLIN ID=1906 ] 72182-43-5 N-Hydroxynorcocaine - 351.1316 9.905 82.39 (350.1246, 7241.9)(351.1289, 1189.91) FindByMolecularFeature C16 H19 N O5 10
Norcocaine nitroxide Norcocaine nitroxide [ C16 H18 N O5, overall=64.97, db=64.97, CAS ID=81652-42-8, METLIN ID=1907 ] 81652-42-8 Norcocaine nitroxide + 304.1176 0.9419001 64.97 (305.1249, 15852.62)(306.1264, 4185.23)(322.1543, 2256.88) FindByMolecularFeature C16 H18 N O5 10
O-butanoyl-carnitine O-butanoyl-carnitine [ C11 H22 N O4, overall=83.35, db=83.35, KEGG ID=C02862, METLIN ID=36666 ] O-butanoyl-carnitine + 231.148 5.1330996 83.35 C02862 (214.1452, 2493.49)(254.1375, 4265.39)(232.1551, 15335.04)(233.158, 2245.73) FindByMolecularFeature C11 H22 N O4 10
Octanoic acid, 3-amino-, (1)- Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=97.87, db=97.87, Lipid ID=LMFA01100020, METLIN ID=74873 ] Octanoic acid, 3-amino-, (1)- + 159.1264 1.6302 97.87 (160.1338, 108947.49)(161.1369, 10623.07)(162.1382, 1631.19) FindByMolecularFeature C8 H17 N O2 10 LMFA01100020
Orthothymotinic Acid Orthothymotinic Acid [ C11 H14 O3, overall=99.31, db=99.31, CAS ID=548-51-6, METLIN ID=43837 ] 548-51-6 Orthothymotinic Acid - 194.0942 6.9339 99.31 (387.1808, 1478.55)(193.0868, 57601.38)(194.0899, 7458.69)(195.0939, 763.81) FindByMolecularFeature C11 H14 O3 10
Oxadixyl Oxadixyl [ C14 H18 N2 O4, overall=93.39, db=93.39, CAS ID=77732-09-3, KEGG ID=C18753, METLIN ID=72526 ] 77732-09-3 Oxadixyl + 278.1283 3.6567001 93.39 C18753 (301.1215, 1716.88)(279.1351, 71659.78)(280.1376, 11940.37)(281.1457, 1697.91) FindByMolecularFeature C14 H18 N2 O4 10
PA(19:1(9Z)/22:2(13Z,16Z)) PA(19:1(9Z)/22:2(13Z,16Z)) [ C44 H81 O8 P, overall=94.70, db=94.70, Lipid ID=LMGP10010506, METLIN ID=81672 ] PA(19:1(9Z)/22:2(13Z,16Z)) + 768.5674 13.7335005 94.7 (769.5762, 85027.97)(770.5784, 38239.52)(771.5814, 9495.42)(772.5873, 2039.99) FindByMolecularFeature C44 H81 O8 P 10 LMGP10010506
PA(O-18:0/0:0) PA(O-18:0/0:0) [ C21 H45 O6 P, overall=52.87, db=52.87, Lipid ID=LMGP10060004, METLIN ID=82359 ] PA(O-18:0/0:0) + 429.249 10.272901 52.87 (447.284, 3315.39)(448.2854, 1661.01)(876.5301, 2305.01)(877.5332, 1511.09) FindByMolecularFeature C21 H45 O6 P 10 LMGP10060004
para-Benzoquinone dioxime para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=85.38, db=85.38, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime + 138.043 1.3972 85.38 C19345 (299.075, 1150.27)(139.0507, 306748.7)(140.0542, 22741.93)(156.0772, 10932.29)(294.1184, 3161.69)(277.0918, 2477.38) FindByMolecularFeature C6 H6 N2 O2 10
PE(19:0/0:0) +5.846 PE(19:0/0:0) [ C24 H50 N O7 P, overall=79.02, db=79.02, Lipid ID=LMGP02050028, METLIN ID=77694 ] PE(19:0/0:0) +5.846 + 517.3112 5.846 79.02 (518.3188, 395302.7)(519.3221, 85261.64)(520.3264, 7394.02) FindByMolecularFeature C24 H50 N O7 P 10 LMGP02050028
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +6.5261 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=80.60, db=80.60, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ] PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +6.5261 + 781.4684 6.5261 80.6 C00350 (782.4757, 49201.4)(783.4785, 18701.65)(784.4824, 2119.43) FindByMolecularFeature C43 H70 N O8 P 10 HMDB09393
Penicillic acid Penicillic acid [ C8 H10 O4, overall=44.37, db=44.37, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid + 148.0743 1.3362 44.37 C19495 (171.0644, 6865.69)(149.0831, 3704.45)(166.1078, 5597.3)(167.1138, 2018.37) FindByMolecularFeature C8 H10 O4 10
PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C39 H67 O10 P, overall=85.96, db=85.96, Lipid ID=LMGP04010087, METLIN ID=78912 ] PG(13:0/20:5(5Z,8Z,11Z,14Z,17Z)) - 726.4489 10.5896 85.96 (725.4417, 7492.11)(726.4465, 3843.07)(727.4469, 1167.21) FindByMolecularFeature C39 H67 O10 P 10 LMGP04010087
PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) [ C48 H83 O10 P, overall=94.64, db=94.64, Lipid ID=LMGP04010587, METLIN ID=79412 ] PG(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) + 850.574 10.6106 94.64 (851.5813, 13208.66)(852.5846, 6366.84)(853.5861, 1994.09) FindByMolecularFeature C48 H83 O10 P 10 LMGP04010587
PI(12:0/20:4(5Z,8Z,11Z,14Z)) PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=90.80, db=90.80, Lipid ID=LMGP06010030, METLIN ID=80052 ] PI(12:0/20:4(5Z,8Z,11Z,14Z)) + 819.4916 12.4568 90.8 (820.4988, 11048.05)(821.5026, 5751.89)(822.5048, 1645.84) FindByMolecularFeature C41 H71 O13 P 10 LMGP06010030
Picrasin C Picrasin C [ C23 H34 O7, overall=69.01, db=69.01, CAS ID=33804-89-6, KEGG ID=C08776, METLIN ID=67194 ] 33804-89-6 Picrasin C - 422.2324 11.057599 69.01 C08776 (421.2247, 3343.95)(422.2288, 1043.57) FindByMolecularFeature C23 H34 O7 10
Populin -6.4525003 Populin [ C20 H22 O8, overall=94.47, db=94.47, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin -6.4525003 - 390.1307 6.4525003 94.47 C10823 (389.123, 15504.81)(390.1262, 3667.05)(391.129, 957.92) FindByMolecularFeature C20 H22 O8 10
Pro Lys Ala Pro Lys Ala [ C14 H26 N4 O4, overall=67.95, db=67.95, METLIN ID=15644 ] Pro Lys Ala + 336.178 3.4275997 67.95 (337.185, 9956.96)(338.1842, 1221.81)(339.1918, 1251.03) FindByMolecularFeature C14 H26 N4 O4 10
PS(22:2(13Z,16Z)/0:0) PS(22:2(13Z,16Z)/0:0) [ C28 H52 N O9 P, overall=76.62, db=76.62, Lipid ID=LMGP03050024, METLIN ID=78851 ] PS(22:2(13Z,16Z)/0:0) + 594.3651 12.322499 76.62 (595.3722, 9546.12)(596.374, 2909.75) FindByMolecularFeature C28 H52 N O9 P 10 LMGP03050024
Remikiren +5.5135 Remikiren [ C33 H50 N4 O6 S, overall=82.62, db=82.62, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +5.5135 + 647.3736 5.5135 82.62 C07465 (648.3816, 540084.06)(649.3844, 179771.95)(650.3864, 42867.23)(651.3884, 8097.15)(652.3905, 1109.86) FindByMolecularFeature C33 H50 N4 O6 S 10
Resolvin D4 +12.729698 Resolvin D4 [ C22 H32 O5, overall=54.94, db=54.94, Lipid ID=LMFA04000009, METLIN ID=36433 ] Resolvin D4 +12.729698 + 376.227 12.729698 54.94 (399.2158, 3592.56)(400.2172, 1644.64)(377.2339, 2036.08) FindByMolecularFeature C22 H32 O5 10 LMFA04000009
Sphingofungin A Sphingofungin A [ C21 H41 N3 O6, overall=80.15, db=80.15, Lipid ID=LMSP01080061, METLIN ID=53961 ] Sphingofungin A - 477.3038 10.587899 80.15 (476.2965, 14518.1)(477.3013, 4852.81)(478.3006, 1931.65) FindByMolecularFeature C21 H41 N3 O6 10 LMSP01080061
Sphingofungin A +6.2262993 Sphingofungin A [ C21 H41 N3 O6, overall=36.34, db=36.34, Lipid ID=LMSP01080061, METLIN ID=53961 ] Sphingofungin A +6.2262993 + 453.2777 6.2262993 36.34 (454.2849, 102523.09)(455.287, 10058.31) FindByMolecularFeature C21 H41 N3 O6 10 LMSP01080061
Thr Ala Thr Thr Ala Thr [ C11 H21 N3 O6, overall=78.49, db=78.49, METLIN ID=23238 ] Thr Ala Thr + 291.1445 1.6245 78.49 (274.1408, 7892.13)(275.1393, 2125.46)(276.1486, 3607.24)(314.129, 2308.21)(292.1517, 50546.86)(293.155, 7548.09) FindByMolecularFeature C11 H21 N3 O6 10
THTC +1.5376999 THTC [ C5 H8 O2 S, overall=97.27, db=97.27, KEGG ID=C11074, METLIN ID=68817 ] THTC +1.5376999 + 132.0248 1.5376999 97.27 C11074 (133.0319, 7824.69)(150.0587, 51936.39)(151.0615, 3187.25)(152.0576, 2636.87) FindByMolecularFeature C5 H8 O2 S 10
Val Lys +1.0173 Val Lys [ C11 H23 N3 O3, overall=96.64, db=96.64, METLIN ID=23854 ] Val Lys +1.0173 + 245.1746 1.0173 96.64 (268.1658, 6317.96)(246.1821, 214275.02)(247.1849, 30755.16)(248.1872, 3656.21) FindByMolecularFeature C11 H23 N3 O3 10
(2R)-2-Hydroxy-2-methylbutanenitrile +1.0933334 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=47.59, db=47.59, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +1.0933334 + 99.0685 1.0933334 47.59 C18796 (100.0757, 13079.34)(101.0782, 1361.08)(117.1023, 22082.83) FindByMolecularFeature C5 H9 N O 9
(2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan [ C18 H20 O5, overall=82.23, db=82.23, Lipid ID=LMPK12020279, METLIN ID=47495 ] (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan + 316.1316 5.991778 82.23 (339.1211, 10912.8)(340.1252, 2478.98)(334.1652, 14845.38)(335.1687, 3449.53) FindByMolecularFeature C18 H20 O5 9 LMPK12020279
(2S,5S)-trans-Carboxymethylproline +1.4008888 (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=85.05, db=85.05, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline +1.4008888 + 173.0694 1.4008888 85.05 C17366 (196.0604, 2637.34)(174.0766, 68978.09)(175.0804, 5984.16)(364.169, 2539.93) FindByMolecularFeature C7 H11 N O4 9
(5-Phenyl-1,2,4-triazol-3-yl)urea +1.0496668 (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=76.04, db=76.04, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea +1.0496668 + 203.0804 1.0496668 76.04 C15383 (204.088, 23226.15)(205.088, 3653.5) FindByMolecularFeature C9 H9 N5 O 9
?-Glutamyl-?-cyanoalanine ?-Glutamyl-?-cyanoalanine [ C9 H13 N3 O5, overall=76.52, db=76.52, CAS ID=, KEGG ID=C05711, METLIN ID=63617 ] ?-Glutamyl-?-cyanoalanine + 243.0863 1.3724445 76.52 C05711 (266.0751, 3907.6)(244.0922, 31819.81)(245.0988, 4243.56)(487.1756, 5485.09)(488.1763, 1009.07) FindByMolecularFeature C9 H13 N3 O5 9
13-Deoxytedanolide -6.945 13-Deoxytedanolide [ C32 H50 O10, overall=99.40, db=99.40, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide -6.945 - 594.3406 6.945 99.4 C16861 (1187.677, 261317.12)(1188.6803, 186321.16)(1189.6832, 71175.69)(1190.6857, 19808.79)(1191.687, 4459.19)(1192.6924, 975.62)(593.3332, 1087255.6)(594.3374, 387896.75)(595.3391, 84326.8)(596.3417, 13662.28)(597.3442, 1788.5) FindByMolecularFeature C32 H50 O10 9
13-Deoxytedanolide -9.147667 13-Deoxytedanolide [ C32 H50 O10, overall=98.75, db=98.75, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide -9.147667 - 594.3397 9.147667 98.75 C16861 (1187.671, 1071.82)(1188.6804, 803.4)(593.3324, 64829.43)(594.3356, 23542.16)(595.3391, 5129.41)(596.342, 579.32) FindByMolecularFeature C32 H50 O10 9
1-Nitro-5,6-dihydroxy-dihydronaphthalene 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=94.60, db=94.60, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene + 207.0539 3.6852221 94.6 C14801 (230.0433, 146492.0)(231.0467, 16227.94)(232.0495, 2436.43)(437.0957, 66716.7)(438.0993, 15407.72)(439.1017, 3135.4)(208.0615, 309898.78)(209.0646, 35755.59)(210.0689, 4366.61) FindByMolecularFeature C10 H9 N O4 9
2 -(Butylamido)-4-hydroxybutanoic acid 2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=86.38, db=86.38, KEGG ID=C11843, METLIN ID=69240 ] 2 -(Butylamido)-4-hydroxybutanoic acid + 189.1002 3.289667 86.38 C11843 (212.0946, 12605.34)(213.0967, 1995.7)(401.2035, 3126.49)(190.1075, 20082.74)(191.1113, 2006.82)(379.2029, 1160.59) FindByMolecularFeature C8 H15 N O4 9
2,5-Dichloro-4-oxohex-2-enedioate 2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=61.28, db=61.28, KEGG ID=C12835, METLIN ID=69492 ] 2,5-Dichloro-4-oxohex-2-enedioate + 225.9454 0.88077784 61.28 C12835 (226.9523, 736826.6)(227.9557, 28121.32)(228.9561, 10620.83)(452.8921, 4223.46) FindByMolecularFeature C6 H4 Cl2 O5 9
2-oxo-dodecanoic acid 2-oxo-dodecanoic acid [ C12 H22 O3, overall=79.69, db=79.69, METLIN ID=35780 ] 2-oxo-dodecanoic acid + 214.1578 8.873555 79.69 (197.1543, 1191.86)(237.1472, 4441.5)(238.1498, 1313.2)(215.1651, 33293.11)(216.1692, 5310.85)(232.1915, 25575.27)(233.195, 4055.69) FindByMolecularFeature C12 H22 O3 9
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.101 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=86.75, db=86.75, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.101 + 265.1796 3.101 86.75 (266.1869, 71705.88)(267.1898, 15927.51)(268.1877, 4085.62) FindByMolecularFeature C14 H20 N2 O2 9
3-(3'-Methylthio)propylmalic acid 3-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=50.45, db=50.45, CAS ID=, KEGG ID=C17215, METLIN ID=64494 ] 3-(3'-Methylthio)propylmalic acid + 222.0573 14.253333 50.45 C17215 (223.065, 2586.33)(445.1217, 2721.05)(446.1195, 1500.24) FindByMolecularFeature C8 H14 O5 S 9
3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid 3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid [ C24 H38 O4, overall=55.23, db=55.23, METLIN ID=42926 ] 3?,12?-Dihydroxy-5?-chol-14-en-24-oic Acid - 390.2754 10.119778 55.23 (389.2686, 7593.6)(390.2719, 2154.86)(391.2545, 710.96) FindByMolecularFeature C24 H38 O4 9
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.463222 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=95.13, db=95.13, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.463222 - 406.2706 7.463222 95.13 (405.2634, 30899.74)(406.2665, 8662.89)(407.2701, 1566.03)(451.2686, 10866.75)(452.2719, 3039.19)(453.2753, 709.22) FindByMolecularFeature C24 H38 O5 9
378.7438@5.9144444 378.7438@5.9144444 + 378.7438 5.9144444 (379.7511, 62762.52)(380.7533, 3916.91) FindByMolecularFeature 9
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=50.97, db=50.97, Lipid ID=LMST04080001, METLIN ID=84919 ] 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid + 530.3184 6.2831116 50.97 (531.3257, 31765.75)(532.3281, 7185.96) FindByMolecularFeature C29 H48 O7 9 LMST04080001
3-Buten-1-amine +1.036889 3-Buten-1-amine [ C4 H9 N, overall=87.67, db=87.67, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +1.036889 + 89.0841 1.036889 87.67 C12244 (72.0808, 97131.96)(73.0839, 3716.99)(90.0916, 9747.0) FindByMolecularFeature C4 H9 N 9
3-Hydroxyanthranilic acid 3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=77.00, db=77.00, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ] 548-93-6 3-Hydroxyanthranilic acid + 153.0429 1.1221111 77 C00632 (154.0503, 43538.81)(155.0534, 4162.42)(171.0771, 64877.57)(172.0817, 7030.44) FindByMolecularFeature C7 H7 N O3 9 HMDB01476
3-Hydroxy-N-methylpyridinium 3-Hydroxy-N-methylpyridinium [ C6 H8 N O, overall=99.36, db=99.36, CAS ID=4685-07-8, METLIN ID=2200 ] 7/8/4685 3-Hydroxy-N-methylpyridinium + 109.0529 1.2444444 99.36 (110.0603, 699236.2)(111.0636, 50919.02)(112.0654, 2383.4)(127.0866, 11398.79)(219.1146, 4358.47) FindByMolecularFeature C6 H8 N O 9
3-methyl-adipic acid -5.3188887 3-methyl-adipic acid [ C7 H12 O4, overall=87.50, db=87.50, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -5.3188887 - 160.0735 5.3188887 87.5 (159.0662, 40877.73)(160.0698, 3079.02) FindByMolecularFeature C7 H12 O4 9 HMDB00555 LMFA01170095
400.7572@6.0074444 400.7572@6.0074444 + 400.7572 6.0074444 (401.7645, 69545.05)(402.7665, 3904.68) FindByMolecularFeature 9
442.7675@6.025 442.7675@6.025 + 442.7675 6.025 (443.7751, 112749.06)(444.7773, 8659.33) FindByMolecularFeature 9
461.6541@0.89300007 461.6541@0.89300007 - 461.6541 0.89300007 (968.3075, 7989.74)(969.3063, 4737.24)(970.3029, 8690.9)(971.3073, 4006.29)(972.3013, 8455.09)(973.3131, 3561.59)(974.3023, 5653.57)(460.6464, 29244.53) FindByMolecularFeature 9
464.7808@6.1074443 464.7808@6.1074443 + 464.7808 6.1074443 (465.7879, 76123.79)(466.7908, 6934.26) FindByMolecularFeature 9
499.6448@0.8938889 499.6448@0.8938889 - 499.6448 0.8938889 (998.274, 2326.83)(999.2792, 2056.58)(1000.2691, 3315.25)(1001.2792, 1695.41)(1002.2644, 2384.85)(498.6375, 18058.72)(499.6371, 1293.39)(500.6345, 55054.92)(501.6334, 6379.6)(502.6317, 75589.09)(503.6307, 5821.73)(504.6287, 57540.31)(505.6284, 2515.26)(506.6258, 25359.48)(507.6303, 956.27) FindByMolecularFeature 9
4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl 4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl [ C12 H6 Cl4 O, overall=36.67, db=36.67, KEGG ID=C15248, METLIN ID=70725 ] 4-Hydroxy-2',3,5,5'-tetrachlorobiphenyl - 305.919 0.83255553 36.67 C15248 (304.9115, 27633.46)(305.9103, 9592.9)(306.9211, 6635.75) FindByMolecularFeature C12 H6 Cl4 O 9
4-Oxo-1-(3-pyridyl)-1-butanone 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=98.98, db=98.98, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone - 163.063 4.483667 98.98 C19567 (162.0557, 120196.35)(163.0589, 11158.21)(164.0608, 1115.67)(144.0456, 1477.17) FindByMolecularFeature C9 H9 N O2 9
4-Sulfobenzyl alcohol -5.1148887 4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=99.46, db=99.46, KEGG ID=C06678, METLIN ID=66489 ] 4-Sulfobenzyl alcohol -5.1148887 - 188.0142 5.1148887 99.46 C06678 (187.0071, 147143.66)(188.0105, 11951.96)(189.0044, 7105.57) FindByMolecularFeature C7 H8 O4 S 9
526.655@6.438 526.655@6.438 + 526.655 6.438 (527.6627, 132275.52)(528.6655, 18623.95) FindByMolecularFeature 9
539.8257@5.920222 539.8257@5.920222 + 539.8257 5.920222 (540.8332, 307212.84)(541.8371, 40059.27)(542.8345, 2983.38) FindByMolecularFeature 9
541.6651@6.568556 541.6651@6.568556 + 541.6651 6.568556 (542.6723, 201386.95)(543.675, 10722.45) FindByMolecularFeature 9
557.6043@0.89277774 557.6043@0.89277774 - 557.6043 0.89277774 (1114.204, 1766.56)(1115.1963, 1476.85)(1116.2004, 1810.0)(1117.2177, 1184.71)(556.5966, 15151.54)(557.5997, 884.49)(558.5934, 47016.68)(559.5912, 2977.01)(560.5906, 72249.59)(561.5894, 3842.66)(562.5876, 59076.29)(563.588, 1842.23)(538.5805, 1232.37) FindByMolecularFeature 9
561.8383@5.9236665 561.8383@5.9236665 + 561.8383 5.9236665 (562.8457, 112929.1)(563.8477, 12300.84)(564.8403, 1312.74) FindByMolecularFeature 9
5a-Dihydrotestosterone sulfate -6.7102222 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=95.70, db=95.70, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -6.7102222 - 370.1799 6.7102222 95.7 (369.173, 78927.62)(370.176, 16872.5)(371.1735, 4936.26)(372.1754, 792.8)(429.1936, 3966.38)(430.1977, 1010.22) FindByMolecularFeature C19 H30 O5 S 9 LMST05020023
6,8-Dihydroxypurine 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=76.18, db=76.18, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine + 152.0341 1.4486667 76.18 (175.0231, 3862.29)(153.0414, 14933.25)(154.0451, 1488.83)(170.0661, 2517.87) FindByMolecularFeature C5 H4 N4 O2 9 HMDB01182
627.1878@13.589 627.1878@13.589 + 627.1878 13.589 (628.194, 5739.67)(629.1955, 3740.42)(630.1929, 3058.76) FindByMolecularFeature 9
629.5414@0.8928889 629.5414@0.8928889 - 629.5414 0.8928889 (628.5341, 6993.87)(629.5346, 4757.91)(630.5311, 5777.57)(631.5443, 1535.62)(632.5293, 9994.0)(633.5326, 2099.11) FindByMolecularFeature 9
691.5005@0.8926667 691.5005@0.8926667 - 691.5005 0.8926667 (690.4932, 6763.27)(691.4937, 2514.99)(692.4837, 10822.58)(693.4847, 4554.45)(694.4808, 11169.69)(695.4814, 3923.04)(696.4794, 8285.24)(697.4928, 1854.08)(698.4789, 4626.55) FindByMolecularFeature 9
717.4842@0.89188886 717.4842@0.89188886 - 717.4842 0.89188886 (716.4707, 3840.23)(717.4709, 3054.5)(718.4774, 2466.78) FindByMolecularFeature 9
749.4597@0.8917779 749.4597@0.8917779 - 749.4597 0.8917779 (748.46, 4314.17)(749.4634, 2193.17)(750.4458, 6703.22)(751.4437, 2467.07)(752.4387, 8156.35)(753.4394, 2089.64)(754.4377, 5624.39)(755.4454, 1396.54) FindByMolecularFeature 9
7-Methylxanthine 7-Methylxanthine [ C6 H6 N4 O2, overall=75.28, db=75.28, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine + 166.0499 3.3155556 75.28 C16353 (189.0387, 7928.9)(167.0569, 60748.64)(168.0623, 5727.4) FindByMolecularFeature C6 H6 N4 O2 9 HMDB01991
7-Methylxanthine -3.3013334 7-Methylxanthine [ C6 H6 N4 O2, overall=86.03, db=86.03, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine -3.3013334 - 166.049 3.3013334 86.03 C16353 (165.0416, 52451.6)(166.0448, 4657.7) FindByMolecularFeature C6 H6 N4 O2 9 HMDB01991
7-Sulfocholic acid 7-Sulfocholic acid [ C24 H40 O8 S, overall=91.89, db=91.89, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid - 488.2425 7.1735554 91.89 (487.2353, 9289.84)(488.2389, 2556.19)(489.2382, 1067.03) FindByMolecularFeature C24 H40 O8 S 9 HMDB02421 LMST04010444
825.3904@0.89177775 825.3904@0.89177775 - 825.3904 0.89177775 (824.3831, 10365.99)(825.4059, 4127.99)(826.3772, 12091.42)(827.4011, 2335.73) FindByMolecularFeature 9
8-Hydroxy-7-methylguanine 8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=87.11, db=87.11, CAS ID=1688-85-3, METLIN ID=58348, HMP ID=HMDB06037 ] 1688-85-3 8-Hydroxy-7-methylguanine - 181.0598 3.0201113 87.11 (361.1109, 1245.56)(180.0524, 21696.51)(181.0549, 1892.34) FindByMolecularFeature C6 H7 N5 O2 9 HMDB06037
8-methylcaffeine +3.6057777 8-methylcaffeine [ C9 H12 N4 O2, overall=39.94, db=39.94, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +3.6057777 + 208.0958 3.6057777 39.94 (231.0848, 3692.47)(209.1032, 4155.89)(210.1114, 1730.46)(226.1278, 2472.34)(434.2238, 2512.3) FindByMolecularFeature C9 H12 N4 O2 9
9,14-dihydroxy-octadecanoic acid -10.889223 9,14-dihydroxy-octadecanoic acid [ C18 H36 O4, overall=79.62, db=79.62, METLIN ID=35564 ] 9,14-dihydroxy-octadecanoic acid -10.889223 - 316.2602 10.889223 79.62 (315.253, 6981.55)(316.2565, 1594.78) FindByMolecularFeature C18 H36 O4 9
917.3401@0.8905556 917.3401@0.8905556 - 917.3401 0.8905556 (916.3328, 2554.96)(917.3335, 1935.91)(918.3325, 3424.79)(919.3277, 3086.74)(920.3319, 3873.24) FindByMolecularFeature 9
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.733667 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=77.64, db=77.64, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.733667 + 363.2623 13.733667 77.64 (364.2699, 5630.23)(365.2728, 1456.16) FindByMolecularFeature C18 H34 O6 9 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.6407776 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=99.37, db=99.37, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.6407776 + 346.2357 7.6407776 99.37 (369.225, 70978.05)(370.2285, 14525.66)(371.2308, 3011.73)(347.2429, 44535.07)(348.2459, 9541.16)(349.2476, 1931.44)(364.2692, 15617.69)(365.2723, 4028.85) FindByMolecularFeature C18 H34 O6 9 LMFA01040012
9-hydroxy-16-oxo-hexadecanoic acid -10.594777 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=78.56, db=78.56, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid -10.594777 - 286.2136 10.594777 78.56 (285.2061, 5664.13)(286.2099, 1233.4) FindByMolecularFeature C16 H30 O4 9 LMFA01170059
9S,10S,11R-trihydroxy-12Z-octadecenoic acid 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=97.94, db=97.94, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid + 330.2405 8.042667 97.94 (353.2303, 44254.82)(354.2342, 9570.98)(355.2371, 1661.62)(348.2748, 28159.4)(349.2782, 5620.52) FindByMolecularFeature C18 H34 O5 9
Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid +11.430332 Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid [ C17 H28 O2, overall=73.36, db=73.36, Lipid ID=LMFA01030482, METLIN ID=74139 ] Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid +11.430332 + 264.2094 11.430332 73.36 (287.1989, 2589.08)(265.2163, 7378.0)(266.2179, 1876.1) FindByMolecularFeature C17 H28 O2 9 LMFA01030482
Ala Ser Val Ala Ser Val [ C11 H21 N3 O5, overall=55.97, db=55.97, METLIN ID=18575 ] Ala Ser Val + 275.1446 1.393111 55.97 (258.1345, 6073.78)(298.1379, 5893.3)(276.1544, 19564.7)(277.1541, 3988.76)(278.1583, 3728.86) FindByMolecularFeature C11 H21 N3 O5 9
AminoDHQ +1.6336665 AminoDHQ [ C7 H11 N O5, overall=81.54, db=81.54, CAS ID=, KEGG ID=C12109, METLIN ID=63733 ] AminoDHQ +1.6336665 + 189.0645 1.6336665 81.54 C12109 (172.061, 5655.71)(212.0538, 9784.08)(401.1184, 2611.13)(190.0718, 40291.66)(191.0758, 3876.85)(396.1607, 1776.8)(379.1418, 1246.49) FindByMolecularFeature C7 H11 N O5 9
Aminoparathion Aminoparathion [ C10 H16 N O3 P S, overall=87.17, db=87.17, CAS ID=3735-01-1, KEGG ID=C06605, METLIN ID=6284, HMP ID=HMDB01504 ] 1/1/3735 Aminoparathion - 307.0644 1.639111 87.17 C06605 (306.057, 13501.47)(307.0596, 1297.2)(308.0673, 536.49) FindByMolecularFeature C10 H16 N O3 P S 9 HMDB01504
Arabinosylhypoxanthine Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=83.36, db=83.36, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine + 268.0812 2.904778 83.36 (291.0702, 12714.02)(292.0725, 1548.78)(269.0886, 22744.02)(270.092, 3269.66) FindByMolecularFeature C10 H12 N4 O5 9 HMDB03040
Arg Arg Thr Arg Arg Thr [ C16 H33 N9 O5, overall=77.55, db=77.55, METLIN ID=22983 ] Arg Arg Thr - 477.2685 10.587777 77.55 (476.2614, 22714.54)(477.2648, 6100.27)(478.267, 1400.58) FindByMolecularFeature C16 H33 N9 O5 9
Arg-OEt Arg-OEt [ C8 H18 N4 O2, overall=97.52, db=97.52, KEGG ID=C01404, METLIN ID=65589 ] Arg-OEt + 202.1437 1.1222222 97.52 C01404 (203.1509, 81060.12)(204.1536, 8144.29)(205.1555, 1410.63) FindByMolecularFeature C8 H18 N4 O2 9
Azafenidin Azafenidin [ C15 H13 Cl2 N3 O2, overall=56.74, db=56.74, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ] 68049-83-2 Azafenidin + 354.0627 13.1536665 56.74 C10895 (355.0707, 6654.95)(356.0715, 2304.36)(357.0701, 1674.7) FindByMolecularFeature C15 H13 Cl2 N3 O2 9
Benztropine Benztropine [ C21 H25 N O, overall=75.53, db=75.53, CAS ID=86-13-5, KEGG ID=C06846, METLIN ID=1292 ] 86-13-5 Benztropine + 324.2175 11.396333 75.53 C06846 (325.2256, 7287.91)(326.2291, 1735.72) FindByMolecularFeature C21 H25 N O 9
Butopyronoxyl +5.2543325 Butopyronoxyl [ C12 H18 O4, overall=82.84, db=82.84, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +5.2543325 + 226.121 5.2543325 82.84 C19142 (209.1173, 14901.69)(210.1208, 3316.4)(249.1105, 28196.85)(250.1145, 4097.06)(227.1282, 27242.24)(228.1313, 4545.83)(244.155, 2504.76) FindByMolecularFeature C12 H18 O4 9
C10 H13 N5 O2 [ C10 H13 N5 O2, overall=33.84, db=0.00, mfg=67.68 ] C10 H13 N5 O2 + 235.1074 6.4562225 33.84 (236.1147, 8242.02)(237.1128, 1617.01)(253.1426, 2546.77) FindByMolecularFeature C10 H13 N5 O2 9
C10 H13 O3 [ C10 H13 O3, overall=34.75, db=0.00, mfg=69.49 ] C10 H13 O3 + 181.0857 3.1974444 34.75 (204.0751, 4200.85)(182.093, 16442.94)(183.1029, 2522.74)(184.0977, 1911.15) FindByMolecularFeature C10 H13 O3 9
C10 H14 N4 O3 [ C10 H14 N4 O3, overall=41.16, db=0.00, mfg=82.32 ] C10 H14 N4 O3 + 238.106 1.377 41.16 (261.0953, 63329.18)(262.1, 7538.54)(499.2, 3022.38)(239.1125, 4206.7)(256.1395, 43969.89)(257.1445, 7352.66)(258.1463, 2887.48) FindByMolecularFeature C10 H14 N4 O3 9
C10 H22 O3 +8.284556 [ C10 H22 O3, overall=41.10, db=0.00, mfg=82.20 ] C10 H22 O3 +8.284556 + 190.1574 8.284556 41.1 (173.1542, 1164.26)(191.1649, 13655.49)(192.1691, 1748.65)(208.191, 1546.88) FindByMolecularFeature C10 H22 O3 9
C12 [ C12, overall=22.56, db=0.00, mfg=45.12 ] C12 + 144.0008 0.8194444 22.56 (145.0083, 22311.82)(162.0345, 40156.98) FindByMolecularFeature C12 9
C12 H20 O5 [ C12 H20 O5, overall=48.46, db=0.00, mfg=96.92 ] C12 H20 O5 + 244.1317 5.1947775 48.46 (227.1282, 30198.51)(228.1313, 5253.44)(229.1441, 795.91)(267.121, 197573.81)(268.1242, 26065.66)(269.1317, 3858.98)(511.2503, 2276.51)(245.1388, 59749.64)(246.1435, 7448.75)(247.1454, 1385.71)(262.1651, 20194.12)(263.1684, 3310.07) FindByMolecularFeature C12 H20 O5 9
C12 H24 O8 +3.5433335 [ C12 H24 O8, overall=48.56, db=0.00, mfg=97.12 ] C12 H24 O8 +3.5433335 + 296.1475 3.5433335 48.56 (279.1445, 11866.83)(280.1481, 2022.33)(281.1502, 2874.99)(319.1367, 87225.16)(320.1402, 10090.27)(321.1429, 4168.04)(615.284, 3794.59)(297.1549, 22560.56)(298.1581, 4754.97)(314.1813, 53609.01)(315.184, 7901.24)(316.1846, 2608.71) FindByMolecularFeature C12 H24 O8 9
C12 H3 Cl3 N3 O8 S4 [ C12 H3 Cl3 N3 O8 S4, overall=39.09, db=0.00, mfg=78.19 ] C12 H3 Cl3 N3 O8 S4 - 549.7879 0.87688893 39.09 (1098.5807, 1091.46)(548.7806, 17487.44)(549.7804, 1508.69)(550.7779, 24829.65)(551.7737, 2140.03)(552.7744, 12735.69)(553.7723, 966.71)(554.7663, 4913.54) FindByMolecularFeature C12 H3 Cl3 N3 O8 S4 9
C13 H25 Cl N3 O3 [ C13 H25 Cl N3 O3, overall=32.56, db=0.00, mfg=65.12 ] C13 H25 Cl N3 O3 + 306.1584 5.6704445 32.56 (329.1496, 2576.86)(307.1658, 6203.79)(308.1708, 1483.78)(309.1589, 1358.9) FindByMolecularFeature C13 H25 Cl N3 O3 9
C15 H6 N5 O16 +6.3941107 [ C15 H6 N5 O16, overall=37.48, db=0.00, mfg=74.96 ] C15 H6 N5 O16 +6.3941107 + 511.9794 6.3941107 37.48 (512.9872, 151566.97)(513.9897, 20388.08) FindByMolecularFeature C15 H6 N5 O16 9
C16 H19 N5 O2 [ C16 H19 N5 O2, overall=40.77, db=0.00, mfg=81.54 ] C16 H19 N5 O2 + 313.153 6.3177776 40.77 (336.1419, 4053.33)(314.1602, 18020.07)(315.1647, 3594.45) FindByMolecularFeature C16 H19 N5 O2 9
C16 H39 N11 O7 [ C16 H39 N11 O7, overall=34.49, db=0.00, mfg=68.99 ] C16 H39 N11 O7 + 497.3039 6.349111 34.49 (498.3113, 180735.47)(499.3137, 21383.3) FindByMolecularFeature C16 H39 N11 O7 9
C16 H44 N19 O2 [ C16 H44 N19 O2, overall=41.26, db=0.00, mfg=82.52 ] C16 H44 N19 O2 + 534.3935 13.69289 41.26 (535.4003, 6282.44)(536.4029, 1631.19) FindByMolecularFeature C16 H44 N19 O2 9
C16 H7 N2 O14 S +6.3890004 [ C16 H7 N2 O14 S, overall=27.09, db=0.00, mfg=54.18 ] C16 H7 N2 O14 S +6.3890004 + 482.9635 6.3890004 27.09 (483.971, 241541.27)(484.9734, 12615.98) FindByMolecularFeature C16 H7 N2 O14 S 9
C17 H24 N2 O3 +7.3693337 [ C17 H24 N2 O3, overall=49.24, db=0.00, mfg=98.47 ] C17 H24 N2 O3 +7.3693337 + 304.1793 7.3693337 49.24 (327.1686, 88077.43)(328.1718, 17195.95)(329.1751, 2317.13)(631.346, 6860.62)(632.3486, 2467.67)(305.1866, 194097.05)(306.1899, 37449.41)(307.1921, 5415.92) FindByMolecularFeature C17 H24 N2 O3 9
C17 H43 N16 O7 [ C17 H43 N16 O7, overall=48.15, db=0.00, mfg=96.29 ] C17 H43 N16 O7 + 583.3501 5.9578886 48.15 (584.3577, 277525.22)(585.3604, 61359.18)(586.3626, 5058.18) FindByMolecularFeature C17 H43 N16 O7 9
C18 H2 N O16 S3 [ C18 H2 N O16 S3, overall=35.02, db=0.00, mfg=70.03 ] C18 H2 N O16 S3 + 583.8518 6.053445 35.02 (584.8595, 499831.9)(585.863, 71672.91)(586.8623, 5267.47) FindByMolecularFeature C18 H2 N O16 S3 9
C18 H35 N5 [ C18 H35 N5, overall=39.94, db=0.00, mfg=79.88 ] C18 H35 N5 + 321.2879 12.243221 39.94 (322.2953, 21853.96)(323.2977, 5103.57) FindByMolecularFeature C18 H35 N5 9
C19 H4 N2 O11 S [ C19 H4 N2 O11 S, overall=31.32, db=0.00, mfg=62.64 ] C19 H4 N2 O11 S + 467.9531 6.252001 31.32 (468.9604, 143051.56)(469.9633, 13938.51) FindByMolecularFeature C19 H4 N2 O11 S 9
C19 H47 N16 O8 [ C19 H47 N16 O8, overall=48.39, db=0.00, mfg=96.78 ] C19 H47 N16 O8 + 627.3766 6.0836663 48.39 (628.3839, 319866.28)(629.3864, 81736.31)(630.3886, 6662.53) FindByMolecularFeature C19 H47 N16 O8 9
C23 H10 N O24 S [ C23 H10 N O24 S, overall=37.07, db=0.00, mfg=74.15 ] C23 H10 N O24 S + 715.9303 6.297333 37.07 (716.9376, 85698.09)(717.9404, 12483.73)(718.936, 1376.5) FindByMolecularFeature C23 H10 N O24 S 9
C23 H52 N23 O [ C23 H52 N23 O, overall=36.96, db=0.00, mfg=73.92 ] C23 H52 N23 O + 666.4726 13.580444 36.96 (667.4784, 5217.98)(668.4845, 1670.44) FindByMolecularFeature C23 H52 N23 O 9
C24 H49 N3 O [ C24 H49 N3 O, overall=39.98, db=0.00, mfg=79.96 ] C24 H49 N3 O + 395.3875 14.390222 39.98 (396.3943, 20702.86)(397.3976, 6499.91) FindByMolecularFeature C24 H49 N3 O 9
C24 H8 N3 O25 [ C24 H8 N3 O25, overall=29.94, db=0.00, mfg=59.88 ] C24 H8 N3 O25 + 737.9433 6.3461113 29.94 (738.9503, 54163.92)(739.952, 8430.83) FindByMolecularFeature C24 H8 N3 O25 9
C25 H41 N4 O4 S [ C25 H41 N4 O4 S, overall=49.15, db=0.00, mfg=98.30 ] C25 H41 N4 O4 S - 493.285 7.022333 49.15 (492.2777, 12291.84)(493.2804, 3350.91)(494.2791, 1089.66) FindByMolecularFeature C25 H41 N4 O4 S 9
C26 H12 N3 O26 +6.5266666 [ C26 H12 N3 O26, overall=32.04, db=0.00, mfg=64.08 ] C26 H12 N3 O26 +6.5266666 + 781.9701 6.5266666 32.04 (782.9774, 38198.33)(783.9801, 6760.44) FindByMolecularFeature C26 H12 N3 O26 9
C27 H41 N15 O [ C27 H41 N15 O, overall=37.82, db=0.00, mfg=75.63 ] C27 H41 N15 O + 591.3623 7.0920005 37.82 (592.3696, 5159.59)(593.371, 2016.24) FindByMolecularFeature C27 H41 N15 O 9
C27 H53 N8 O10 [ C27 H53 N8 O10, overall=46.30, db=0.00, mfg=92.60 ] C27 H53 N8 O10 + 649.3898 6.234333 46.3 (650.3965, 759285.75)(651.3999, 218851.69)(652.402, 18916.99)(653.386, 780.29) FindByMolecularFeature C27 H53 N8 O10 9
C29 H55 N8 O3 [ C29 H55 N8 O3, overall=32.76, db=0.00, mfg=65.51 ] C29 H55 N8 O3 + 563.4392 13.530111 32.76 (564.4465, 4149.22)(565.4487, 1971.96) FindByMolecularFeature C29 H55 N8 O3 9
C3 Cl2 N O2 S [ C3 Cl2 N O2 S, overall=35.98, db=0.00, mfg=71.97 ] C3 Cl2 N O2 S + 183.9053 0.8897777 35.98 (206.8946, 142231.6)(207.8981, 2173.47)(208.8917, 93105.83)(390.7985, 28055.65) FindByMolecularFeature C3 Cl2 N O2 S 9
C30 H55 N15 O7 [ C30 H55 N15 O7, overall=46.51, db=0.00, mfg=93.02 ] C30 H55 N15 O7 + 737.4416 6.3458886 46.51 (738.4488, 73442.31)(739.4514, 25296.93)(740.4532, 2412.92) FindByMolecularFeature C30 H55 N15 O7 9
C31 H57 N5 O12 [ C31 H57 N5 O12, overall=49.50, db=0.00, mfg=99.01 ] C31 H57 N5 O12 + 691.4007 5.6306667 49.5 (692.4079, 383250.44)(693.4103, 133268.19)(694.4122, 33416.15)(695.4148, 6756.35)(696.4159, 771.62) FindByMolecularFeature C31 H57 N5 O12 9
C34 H24 Cl N5 O [ C34 H24 Cl N5 O, overall=39.06, db=0.00, mfg=78.12 ] C34 H24 Cl N5 O + 553.1688 13.099777 39.06 (554.1751, 5542.19)(555.1768, 2401.6)(556.1738, 2509.6) FindByMolecularFeature C34 H24 Cl N5 O 9
C36 H73 N5 O S3 [ C36 H73 N5 O S3, overall=23.80, db=0.00, mfg=47.61 ] C36 H73 N5 O S3 - 687.5011 0.89255553 23.8 (1434.0093, 1289.27)(686.4938, 6143.89)(687.4927, 4558.29)(688.4894, 4449.23)(689.4952, 2060.56)(690.4883, 5001.83)(691.4943, 1068.08)(692.4843, 7354.24)(668.4798, 2417.86) FindByMolecularFeature C36 H73 N5 O S3 9
C37 H21 N20 [ C37 H21 N20, overall=28.82, db=0.00, mfg=57.64 ] C37 H21 N20 + 745.2273 14.254111 28.82 (746.2346, 3599.25)(747.2329, 2211.6) FindByMolecularFeature C37 H21 N20 9
C39 H17 Cl N12 [ C39 H17 Cl N12, overall=35.46, db=0.00, mfg=70.92 ] C39 H17 Cl N12 + 688.1396 12.8896675 35.46 (711.125, 2789.89)(706.1732, 3587.31)(707.1732, 2256.69)(708.1738, 1931.12) FindByMolecularFeature C39 H17 Cl N12 9
C39 H43 O2 S5 [ C39 H43 O2 S5, overall=37.48, db=0.00, mfg=74.96 ] C39 H43 O2 S5 + 703.1861 13.312222 37.48 (704.1934, 6571.71)(705.1957, 3988.89)(706.1928, 3366.22) FindByMolecularFeature C39 H43 O2 S5 9
C4 Cl2 O3 S4 [ C4 Cl2 O3 S4, overall=33.05, db=0.00, mfg=66.10 ] C4 Cl2 O3 S4 - 293.8127 0.88422215 33.05 (646.6382, 7427.8)(647.6375, 1523.66)(648.6357, 9078.77)(649.6316, 1559.96)(650.6308, 5670.06)(292.8066, 6950.17) FindByMolecularFeature C4 Cl2 O3 S4 9
C41 H80 Cl3 N S5 [ C41 H80 Cl3 N S5, overall=19.76, db=0.00, mfg=39.51 ] C41 H80 Cl3 N S5 - 851.3935 0.8909999 19.76 (850.3866, 5340.02)(851.3795, 2610.0)(852.3821, 6966.56)(853.3816, 3345.14)(854.3794, 6422.68)(855.3765, 2911.28)(856.3772, 4068.93) FindByMolecularFeature C41 H80 Cl3 N S5 9
C45 H66 Cl N4 O4 S5 [ C45 H66 Cl N4 O4 S5, overall=37.23, db=0.00, mfg=74.45 ] C45 H66 Cl N4 O4 S5 - 921.3391 0.89044446 37.23 (920.3319, 4667.42)(921.3288, 3446.19)(922.3278, 4073.84)(923.334, 1551.43)(924.3306, 1925.7) FindByMolecularFeature C45 H66 Cl N4 O4 S5 9
C47 H72 N7 O3 [ C47 H72 N7 O3, overall=32.35, db=0.00, mfg=64.69 ] C47 H72 N7 O3 + 782.5691 10.620556 32.35 (765.5636, 1947.76)(805.5595, 38896.42)(806.5625, 21980.6)(783.5765, 38369.15)(784.5794, 21318.75) FindByMolecularFeature C47 H72 N7 O3 9
C47 H83 N O5 [ C47 H83 N O5, overall=23.81, db=0.00, mfg=47.62 ] C47 H83 N O5 + 741.6282 0.904111 23.81 (764.6164, 16387.64)(759.6615, 12516.14) FindByMolecularFeature C47 H83 N O5 9
C48 H71 N4 O10 [ C48 H71 N4 O10, overall=45.77, db=0.00, mfg=91.54 ] C48 H71 N4 O10 + 863.5165 12.448111 45.77 (864.5237, 11600.02)(865.5286, 6827.59)(866.5317, 2654.59) FindByMolecularFeature C48 H71 N4 O10 9
C5 N2 S2 [ C5 N2 S2, overall=22.49, db=0.00, mfg=44.99 ] C5 N2 S2 + 151.949 0.88211113 22.49 (174.9388, 19910.24)(326.8853, 2074.28)(304.9032, 3273.0) FindByMolecularFeature C5 N2 S2 9
C6 H14 O3 +4.240222 [ C6 H14 O3, overall=37.76, db=0.00, mfg=75.53 ] C6 H14 O3 +4.240222 + 134.0943 4.240222 37.76 (291.182, 2067.75)(135.1018, 16050.56)(136.1081, 1522.59)(152.1281, 2112.16) FindByMolecularFeature C6 H14 O3 9
C6 H8 N3 O5 [ C6 H8 N3 O5, overall=48.82, db=0.00, mfg=97.64 ] C6 H8 N3 O5 + 202.0458 0.95522213 48.82 (225.0355, 4661.12)(203.0533, 688409.25)(204.0571, 49173.8)(205.0619, 10878.17)(220.083, 1915.34) FindByMolecularFeature C6 H8 N3 O5 9
C7 H2 N2 O2 S [ C7 H2 N2 O2 S, overall=23.76, db=0.00, mfg=47.52 ] C7 H2 N2 O2 S - 177.9858 0.989 23.76 (176.9791, 3406.18)(236.9974, 871.8)(222.9846, 4758.76) FindByMolecularFeature C7 H2 N2 O2 S 9
C7 H2 O11 S [ C7 H2 O11 S, overall=36.02, db=0.00, mfg=72.05 ] C7 H2 O11 S + 293.9322 0.8795555 36.02 (294.9391, 57732.58)(295.9434, 3125.67)(588.87, 5268.0) FindByMolecularFeature C7 H2 O11 S 9
C9 H12 N [ C9 H12 N, overall=35.35, db=0.00, mfg=70.71 ] C9 H12 N + 134.0947 3.809222 35.35 (117.0917, 1630.26)(157.0854, 8584.21)(158.084, 737.42)(135.1017, 9354.86)(152.128, 10188.93) FindByMolecularFeature C9 H12 N 9
C9 H16 N2 O2 [ C9 H16 N2 O2, overall=42.27, db=0.00, mfg=84.54 ] C9 H16 N2 O2 + 184.1214 4.715778 42.27 (207.1114, 7423.92)(185.1291, 65224.96)(186.1317, 8124.55) FindByMolecularFeature C9 H16 N2 O2 9
CAY10594 -7.057889 CAY10594 [ C26 H28 N4 O2, overall=94.97, db=94.97, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -7.057889 - 488.2425 7.057889 94.97 (487.2352, 12802.28)(488.2385, 3619.19)(489.2377, 883.73) FindByMolecularFeature C26 H28 N4 O2 9
Chenodeoxycholic acid 3-sulfate Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=96.45, db=96.45, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate - 472.2477 7.2571115 96.45 (471.2411, 323904.3)(472.2441, 86682.29)(473.2432, 25282.3)(474.2439, 5303.86)(475.2457, 777.36) FindByMolecularFeature C24 H40 O7 S 9 LMST05020024
Cordycepin +0.942 Cordycepin [ C10 H13 N5 O3, overall=82.72, db=82.72, CAS ID=73-03-0, KEGG ID=C08431, METLIN ID=66970 ] 73-03-0 Cordycepin +0.942 + 251.1014 0.942 82.72 C08431 (234.0984, 13229.18)(235.1023, 2021.29)(274.0961, 1857.66)(252.1104, 9553.28)(253.1187, 1506.09) FindByMolecularFeature C10 H13 N5 O3 9
Crotanecine Crotanecine [ C8 H13 N O3, overall=74.60, db=74.60, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ] 5096-50-4 Crotanecine + 171.0903 1.2427777 74.6 C10284 (194.0822, 2701.45)(172.0973, 36349.84)(173.1001, 3655.96)(174.0883, 3040.52)(189.1239, 35713.41)(190.1239, 6060.1) FindByMolecularFeature C8 H13 N O3 9
Cymarin -7.5345554 Cymarin [ C30 H44 O9, overall=89.51, db=89.51, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ] 508-77-0 Cymarin -7.5345554 - 608.3191 7.5345554 89.51 C08859 (607.3118, 10198.31)(608.3152, 3892.79)(609.3244, 1241.21) FindByMolecularFeature C30 H44 O9 9
Dicamba Dicamba [ C8 H6 Cl2 O3, overall=54.32, db=54.32, CAS ID=1918-00-9, KEGG ID=C18597, METLIN ID=44584 ] 1918-00-9 Dicamba + 109.9858 0.8373334 54.32 C18597 (128.0197, 10204.81)(238.0055, 39817.06)(239.0071, 13023.97)(240.0022, 15813.79) FindByMolecularFeature C8 H6 Cl2 O3 9
Diethylene glycol +1.6625556 Diethylene glycol [ C4 H10 O3, overall=87.60, db=87.60, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +1.6625556 + 106.063 1.6625556 87.6 C14689 (89.0598, 1753.56)(129.0525, 20314.85)(107.0702, 74101.52)(108.0737, 3072.1)(109.0756, 1177.4)(124.0968, 97738.13)(125.1003, 5242.52) FindByMolecularFeature C4 H10 O3 9
Dihydroxycarteolol M1 -5.783556 Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=78.26, db=78.26, CAS ID=, METLIN ID=1555 ] Dihydroxycarteolol M1 -5.783556 - 324.1675 5.783556 78.26 (323.1605, 13951.94)(324.1635, 3247.86)(305.1495, 2149.53) FindByMolecularFeature C16 H24 N2 O5 9
Dihydroxycarteolol M2 +5.7805557 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=82.73, db=82.73, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +5.7805557 + 324.1691 5.7805557 82.73 (347.1578, 6240.94)(348.1619, 1576.14)(325.176, 29907.05)(326.1806, 5505.29) FindByMolecularFeature C16 H24 N2 O5 9
Diisopropyl phthalate Diisopropyl phthalate [ C14 H18 O4, overall=95.06, db=95.06, CAS ID=605-45-8, KEGG ID=C14468, METLIN ID=70085 ] 605-45-8 Diisopropyl phthalate + 272.1017 1.1925557 95.06 C14468 (273.109, 222051.06)(274.1135, 28823.73)(275.1168, 4650.66) FindByMolecularFeature C14 H18 O4 9
Dioxacarb Dioxacarb [ C11 H13 N O4, overall=70.04, db=70.04, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb + 223.086 1.6312222 70.04 C18953 (224.0938, 95258.08)(225.0961, 13809.99)(241.1241, 3857.66) FindByMolecularFeature C11 H13 N O4 9
Dolichyl b-D-glucosyl phosphate Dolichyl b-D-glucosyl phosphate [ C21 H39 O9 P, overall=47.14, db=47.14, CAS ID=220496-27-5, KEGG ID=C01246, METLIN ID=5969, HMP ID=HMDB01054 ] 220496-27-5 Dolichyl b-D-glucosyl phosphate - 526.2501 9.878222 47.14 C01246 (525.2428, 4999.1)(526.2462, 1576.69) FindByMolecularFeature C21 H39 O9 P 9 HMDB01054
dTDP-D-glucuronate +6.7235556 dTDP-D-glucuronate [ C16 H24 N2 O17 P2, overall=52.85, db=52.85, KEGG ID=C06017, METLIN ID=66343 ] dTDP-D-glucuronate +6.7235556 + 600.0323 6.7235556 52.85 C06017 (601.0396, 106892.59)(602.0421, 20907.81) FindByMolecularFeature C16 H24 N2 O17 P2 9
Gabapentin Gabapentin [ C9 H17 N O2, overall=79.73, db=79.73, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin + 171.1263 5.6349998 79.73 C07018 (172.1336, 22824.63)(173.1362, 3483.54) FindByMolecularFeature C9 H17 N O2 9 HMDB05015
Gly Ile Ala Gly Ile Ala [ C11 H21 N3 O4, overall=62.80, db=62.80, METLIN ID=20118 ] Gly Ile Ala + 242.1274 1.3862222 62.8 (225.1249, 5152.4)(265.1171, 4078.76)(243.135, 6685.57)(260.159, 18045.43)(261.1589, 3093.97) FindByMolecularFeature C11 H21 N3 O4 9
Halaminol A Halaminol A [ C14 H29 N O, overall=82.48, db=82.48, Lipid ID=LMSP01080034, METLIN ID=53934 ] Halaminol A + 227.2255 12.222111 82.48 (250.2152, 1627.41)(228.233, 10656.0)(229.2367, 1908.4) FindByMolecularFeature C14 H29 N O 9 LMSP01080034
Hippeastrine Hippeastrine [ C17 H17 N O5, overall=95.58, db=95.58, CAS ID=477-17-8, KEGG ID=C08528, METLIN ID=67045 ] 477-17-8 Hippeastrine - 361.1151 7.766556 95.58 C08528 (360.1078, 16716.77)(361.111, 3671.81)(362.1147, 636.01) FindByMolecularFeature C17 H17 N O5 9
His Lys Met His Lys Met [ C17 H30 N6 O4 S, overall=89.40, db=89.40, METLIN ID=16754 ] His Lys Met - 414.2062 6.221 89.4 (413.1989, 28707.82)(414.2023, 7513.13)(415.1964, 2821.12) FindByMolecularFeature C17 H30 N6 O4 S 9
Hydrocortisone butyrate propionate -10.588555 Hydrocortisone butyrate propionate [ C28 H40 O7, overall=66.04, db=66.04, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ] Hydrocortisone butyrate propionate -10.588555 - 488.2789 10.588555 66.04 C13358 (487.2718, 4987.31)(488.2751, 1611.14)(489.2828, 904.13) FindByMolecularFeature C28 H40 O7 9 LMST02030128
Istamycin AO +5.789 Istamycin AO [ C13 H27 N3 O7, overall=72.27, db=72.27, KEGG ID=C17982, METLIN ID=71978 ] Istamycin AO +5.789 + 337.1862 5.789 72.27 C17982 (355.2204, 13660.86)(356.2221, 2238.98)(692.4061, 18696.01)(693.4099, 6355.49)(694.4147, 2223.74) FindByMolecularFeature C13 H27 N3 O7 9
L-gamma-glutamyl-L-valine L-gamma-glutamyl-L-valine [ C10 H18 N2 O5, overall=51.84, db=51.84, METLIN ID=62020, HMP ID=HMDB11172 ] L-gamma-glutamyl-L-valine + 246.124 1.3873334 51.84 (229.1198, 8014.08)(269.1167, 4914.78)(247.1313, 13661.31)(248.1235, 4510.42)(249.129, 1644.26) FindByMolecularFeature C10 H18 N2 O5 9 HMDB11172
Lupulone +9.726334 Lupulone [ C26 H38 O4, overall=87.39, db=87.39, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone +9.726334 + 414.2746 9.726334 87.39 C10706 (437.2644, 3831.46)(438.2672, 1391.52)(415.2821, 24963.9)(416.2852, 6960.37)(417.2878, 1550.75)(829.5529, 2231.89) FindByMolecularFeature C26 H38 O4 9
Madecassic Acid -6.944778 Madecassic Acid [ C30 H48 O6, overall=98.69, db=98.69, CAS ID=18449-41-7, METLIN ID=43874 ] 18449-41-7 Madecassic Acid -6.944778 - 550.3503 6.944778 98.69 (549.343, 62071.34)(550.3461, 22698.8)(551.3487, 4485.99)(552.3514, 482.1) FindByMolecularFeature C30 H48 O6 9
Met-Gly-OH Met-Gly-OH [ C12 H14 N2 O6 S, overall=97.93, db=97.93, METLIN ID=65069 ] Met-Gly-OH - 314.0566 4.235778 97.93 (313.0493, 31335.36)(314.0524, 4440.4)(315.0493, 1804.46) FindByMolecularFeature C12 H14 N2 O6 S 9
Methyldopexamine sulfate Methyldopexamine sulfate [ C23 H34 N2 O5 S, overall=65.11, db=65.11, CAS ID=, METLIN ID=2392 ] Methyldopexamine sulfate + 467.2461 3.4351113 65.11 (468.2537, 63503.38)(469.2576, 11641.05) FindByMolecularFeature C23 H34 N2 O5 S 9
Mitragynine Mitragynine [ C23 H30 N2 O4, overall=82.20, db=82.20, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ] 4098-40-2 Mitragynine + 398.2208 7.7056675 82.2 C09226 (421.2101, 6147.02)(422.2124, 1920.91)(399.2278, 14669.82)(400.2306, 4028.8) FindByMolecularFeature C23 H30 N2 O4 9
MRE-269 MRE-269 [ C25 H29 N3 O3, overall=99.68, db=99.68, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 + 419.2208 8.564445 99.68 (442.2101, 41278.01)(443.2136, 11923.39)(444.2168, 2008.84)(420.2283, 36144.55)(421.2314, 11251.91)(422.2361, 2078.07) FindByMolecularFeature C25 H29 N3 O3 9
Myristic Acid ethyl ester Myristic Acid ethyl ester [ C16 H32 O2, overall=70.49, db=70.49, CAS ID=124-06-1, METLIN ID=45004 ] 124-06-1 Myristic Acid ethyl ester - 256.2395 13.717889 70.49 (255.2321, 6730.94)(256.2354, 1782.71) FindByMolecularFeature C16 H32 O2 9
Myrrhanol A Myrrhanol A [ C30 H52 O3, overall=25.07, db=25.07, METLIN ID=53807 ] Myrrhanol A + 465.3432 14.552891 25.07 (483.3772, 3242.37)(948.7189, 1972.8) FindByMolecularFeature C30 H52 O3 9
N-(3,4-Dichlorophenyl)-malonamate N-(3,4-Dichlorophenyl)-malonamate [ C9 H7 Cl2 N O3, overall=51.46, db=51.46, KEGG ID=C04205, METLIN ID=66136 ] N-(3,4-Dichlorophenyl)-malonamate + 264.0087 0.8361111 51.46 C04205 (265.0163, 40013.51)(266.0184, 12958.89)(267.015, 11788.45) FindByMolecularFeature C9 H7 Cl2 N O3 9
n-Butylbenzene n-Butylbenzene [ C10 H14, overall=85.93, db=85.93, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene + 152.1204 10.134778 85.93 C18150 (135.1172, 14255.75)(136.12, 1747.3)(153.1277, 13943.31)(154.1306, 2153.71) FindByMolecularFeature C10 H14 9
N-Hydroxy-1-aminonaphthalene N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, overall=73.45, db=73.45, CAS ID=607-30-7, KEGG ID=C14789, METLIN ID=70323 ] 607-30-7 N-Hydroxy-1-aminonaphthalene + 159.069 3.265 73.45 C14789 (160.0765, 15854.28)(161.0799, 2837.77)(177.1026, 10691.36)(178.1099, 2377.36) FindByMolecularFeature C10 H9 N O 9
N-oleoyl ethanolamine N-oleoyl ethanolamine [ C20 H39 N O2, overall=66.24, db=66.24, Lipid ID=LMFA08040015, METLIN ID=75539, HMP ID=HMDB02088 ] N-oleoyl ethanolamine + 342.3247 11.616444 66.24 (343.3319, 5976.7)(344.335, 2198.24) FindByMolecularFeature C20 H39 N O2 9 HMDB02088 LMFA08040015
N-stearoyl glutamic acid N-stearoyl glutamic acid [ C23 H43 N O5, overall=99.54, db=99.54, Lipid ID=LMFA08020090, METLIN ID=75472 ] N-stearoyl glutamic acid + 413.3141 12.345333 99.54 (414.3213, 35446.06)(415.3248, 9394.85)(416.3275, 1882.22) FindByMolecularFeature C23 H43 N O5 9 LMFA08020090
N-stearoyl valine +13.434556 N-stearoyl valine [ C23 H45 N O3, overall=72.20, db=72.20, Lipid ID=LMFA08020122, METLIN ID=75504 ] N-stearoyl valine +13.434556 + 383.3405 13.434556 72.2 (406.3302, 3491.18)(384.3462, 4814.07)(385.3508, 1594.58) FindByMolecularFeature C23 H45 N O3 9 LMFA08020122
Obtusilic acid Obtusilic acid [ C10 H18 O2, overall=62.31, db=62.31, Lipid ID=LMFA01030031, METLIN ID=34721 ] Obtusilic acid + 170.1307 5.215 62.31 (171.1383, 12084.72)(172.1375, 2397.88) FindByMolecularFeature C10 H18 O2 9 LMFA01030031
Orthoform Orthoform [ C8 H9 N O3, overall=82.75, db=82.75, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform + 167.0585 1.2694446 82.75 C14171 (168.0661, 47285.12)(169.0692, 5819.75)(185.0947, 2620.03)(352.159, 2313.46) FindByMolecularFeature C8 H9 N O3 9
para-Benzoquinone dioxime +1.626 para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=66.81, db=66.81, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime +1.626 + 138.0434 1.626 66.81 C19345 (139.0507, 8288.57)(156.0775, 28264.86)(157.0868, 2764.67)(294.1222, 2656.79) FindByMolecularFeature C6 H6 N2 O2 9
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=86.98, db=86.98, Lipid ID=LMGP02010977, METLIN ID=77212 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) + 389.7261 5.842222 86.98 (390.7332, 34323.45)(391.7365, 4065.58)(780.4598, 160635.69)(781.4624, 60824.24)(782.4656, 16973.54)(783.4674, 3256.7) FindByMolecularFeature C43 H68 N O8 P 9 LMGP02010977
PE-NMe2(O-14:0/O-14:0) PE-NMe2(O-14:0/O-14:0) [ C35 H74 N O6 P, overall=30.37, db=30.37, Lipid ID=LMGP02040008, METLIN ID=40768 ] PE-NMe2(O-14:0/O-14:0) + 657.5024 12.783778 30.37 (658.5104, 4008.39)(659.5116, 2802.5) FindByMolecularFeature C35 H74 N O6 P 9 LMGP02040008
PG(16:1(9Z)/0:0) PG(16:1(9Z)/0:0) [ C22 H43 O9 P, overall=54.43, db=54.43, Lipid ID=LMGP04050013, METLIN ID=80001 ] PG(16:1(9Z)/0:0) + 482.262 10.609222 54.43 (505.2511, 2480.44)(483.269, 5289.72)(484.2739, 1951.37) FindByMolecularFeature C22 H43 O9 P 9 LMGP04050013
PG(22:2(13Z,16Z)/0:0) PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=62.78, db=62.78, Lipid ID=LMGP04050027, METLIN ID=80015 ] PG(22:2(13Z,16Z)/0:0) + 547.3202 11.64689 62.78 (565.3531, 12428.5)(566.3555, 3086.63)(1112.671, 1726.85) FindByMolecularFeature C28 H53 O9 P 9 LMGP04050027
PG(O-18:0/18:3(6Z,9Z,12Z)) -10.595445 PG(O-18:0/18:3(6Z,9Z,12Z)) [ C42 H79 O9 P, overall=54.92, db=54.92, Lipid ID=LMGP04020029, METLIN ID=79840 ] PG(O-18:0/18:3(6Z,9Z,12Z)) -10.595445 - 804.5502 10.595445 54.92 (803.5425, 2509.82)(804.5455, 1380.04)(805.5569, 3610.6)(806.5615, 1539.55) FindByMolecularFeature C42 H79 O9 P 9 LMGP04020029
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=67.44, db=67.44, Lipid ID=LMGP04020064, METLIN ID=79875 ] PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) + 810.5823 10.610223 67.44 (833.5714, 11491.93)(834.5712, 6543.01)(835.573, 2134.18)(811.5901, 16020.03)(812.5911, 6056.0)(813.5951, 1766.86)(828.6096, 1542.42) FindByMolecularFeature C46 H83 O9 P 9 LMGP04020064
Phenylacetylglycine dimethylamide Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=85.08, db=85.08, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ] 6/5/3738 Phenylacetylglycine dimethylamide + 237.1479 0.8362222 85.08 C12958 (238.1552, 37649.01)(239.1578, 6370.45) FindByMolecularFeature C12 H16 N2 O2 9
Physovenine -5.4121113 Physovenine [ C14 H18 N2 O3, overall=88.46, db=88.46, CAS ID=6091-05-0, KEGG ID=C09232, METLIN ID=67539 ] 6091-05-0 Physovenine -5.4121113 - 322.1519 5.4121113 88.46 C09232 (643.2957, 4213.63)(644.3003, 1516.97)(645.3115, 1299.15)(321.1446, 19436.23)(322.1483, 3552.94)(323.151, 1572.04)(303.1346, 894.07) FindByMolecularFeature C14 H18 N2 O3 9
PI(12:0/12:0) +6.2968884 PI(12:0/12:0) [ C33 H63 O13 P, overall=89.66, db=89.66, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +6.2968884 + 715.4282 6.2968884 89.66 (716.4358, 125689.0)(717.4388, 40589.41)(718.4408, 3976.79) FindByMolecularFeature C33 H63 O13 P 9 LMGP06010962
PI(P-16:0/0:0) PI(P-16:0/0:0) [ C25 H49 O11 P, overall=90.81, db=90.81, Lipid ID=LMGP06070003, METLIN ID=81203 ] PI(P-16:0/0:0) - 616.3219 6.946333 90.81 (1231.637, 1338.88)(1232.643, 1317.12)(615.3147, 14454.6)(616.319, 5497.73)(617.319, 1387.83) FindByMolecularFeature C25 H49 O11 P 9 LMGP06070003
Piperidione Piperidione [ C9 H15 N O2, overall=96.75, db=96.75, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ] 77-03-2 Piperidione + 186.1377 3.890667 96.75 C17730 (187.1449, 321046.62)(188.1478, 34448.25)(189.1494, 3017.74) FindByMolecularFeature C9 H15 N O2 9
Piperonyl sulfoxide Piperonyl sulfoxide [ C18 H28 O3 S, overall=29.29, db=29.29, CAS ID=120-62-7, KEGG ID=C19147, METLIN ID=72888 ] 120-62-7 Piperonyl sulfoxide + 324.1793 5.693111 29.29 C19147 (342.2124, 8258.23)(666.3896, 4335.08) FindByMolecularFeature C18 H28 O3 S 9
Pleurostyline +5.847111 Pleurostyline [ C25 H29 N3 O2, overall=61.09, db=61.09, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline +5.847111 + 420.2466 5.847111 61.09 C10612 (421.2603, 135917.4)(422.2622, 16921.11)(438.281, 38728.95)(439.2845, 4334.75)(858.5275, 69167.42)(859.5304, 28999.26)(860.5329, 8301.3)(861.5368, 1224.86) FindByMolecularFeature C25 H29 N3 O2 9
Pleurostyline +5.936333 Pleurostyline [ C25 H29 N3 O2, overall=84.45, db=84.45, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline +5.936333 + 411.7391 5.936333 84.45 C10612 (412.7467, 19731.21)(413.7495, 2946.29)(824.4851, 81947.91)(825.4877, 33686.56)(826.4915, 9863.04)(827.4928, 1996.0) FindByMolecularFeature C25 H29 N3 O2 9
Practolol +3.937667 Practolol [ C14 H22 N2 O3, overall=85.92, db=85.92, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ] 6673-35-4 Practolol +3.937667 + 283.1894 3.937667 85.92 C11696 (284.1973, 28694.54)(285.2004, 4837.76) FindByMolecularFeature C14 H22 N2 O3 9
PS(19:0/0:0) PS(19:0/0:0) [ C25 H50 N O9 P, overall=84.53, db=84.53, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) + 539.3237 5.8324447 84.53 (540.331, 165900.81)(541.3336, 32907.02)(542.3362, 2482.92) FindByMolecularFeature C25 H50 N O9 P 9 LMGP03050028
PS(O-20:0/0:0) +5.8921113 PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=70.28, db=70.28, Lipid ID=LMGP03060001, METLIN ID=78861 ] PS(O-20:0/0:0) +5.8921113 + 561.337 5.8921113 70.28 (562.3446, 228568.52)(563.3474, 47808.97)(564.35, 3499.77) FindByMolecularFeature C26 H54 N O8 P 9 LMGP03060001
Pseudouridine -1.6374445 Pseudouridine [ C9 H12 N2 O6, overall=96.73, db=96.73, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine -1.6374445 - 244.0693 1.6374445 96.73 C02067 (243.0622, 26722.58)(244.0663, 2775.67)(245.0652, 898.3)(289.0674, 4066.82) FindByMolecularFeature C9 H12 N2 O6 9 HMDB00767
Quinagolide +6.7464447 Quinagolide [ C20 H33 N3 O3 S, overall=87.23, db=87.23, CAS ID=87056-78-8, METLIN ID=2207 ] 87056-78-8 Quinagolide +6.7464447 + 417.2051 6.7464447 87.23 (418.2125, 79252.04)(419.2157, 23226.46)(420.218, 4298.26) FindByMolecularFeature C20 H33 N3 O3 S 9
Risperidone -7.7713337 Risperidone [ C23 H27 F N4 O2, overall=94.02, db=94.02, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.7713337 - 470.2323 7.7713337 94.02 C07238 (939.4599, 4683.6)(940.4635, 2566.04)(941.4635, 1294.55)(469.2262, 472598.97)(470.2288, 139897.81)(471.2285, 39139.22)(472.2295, 6944.31) FindByMolecularFeature C23 H27 F N4 O2 9 HMDB05020
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide S-[(E)-Prop-1-enyl]-L-cysteine S-oxide [ C6 H11 N O3 S, overall=45.36, db=45.36, CAS ID=23315-20-0, KEGG ID=C08295, METLIN ID=66892 ] 23315-20-0 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide + 177.0464 3.4738889 45.36 C08295 (200.0358, 5422.42)(178.0539, 13435.71) FindByMolecularFeature C6 H11 N O3 S 9
Se-Adenosylselenohomocysteine Se-Adenosylselenohomocysteine [ C14 H20 N6 O5 Se, overall=66.64, db=66.64, KEGG ID=C05692, METLIN ID=61983, HMP ID=HMDB11117 ] Se-Adenosylselenohomocysteine - 426.0723 3.4161112 66.64 C05692 (425.0653, 8464.29)(426.0689, 1472.35)(427.0637, 2875.74) FindByMolecularFeature C14 H20 N6 O5 Se 9 HMDB11117
Serratanidine Serratanidine [ C16 H25 N O4, overall=51.38, db=51.38, CAS ID=19637-58-2, KEGG ID=C09899, METLIN ID=67995 ] 19637-58-2 Serratanidine + 295.1762 5.5896664 51.38 C09899 (296.1828, 7601.5)(313.2102, 44993.13)(314.213, 2435.75)(591.3565, 1788.51) FindByMolecularFeature C16 H25 N O4 9
Solanidine Solanidine [ C27 H43 N O, overall=99.76, db=99.76, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ] Solanidine + 397.3344 8.325 99.76 C06543 (398.342, 227120.08)(399.3453, 68244.83)(400.3483, 10000.0) FindByMolecularFeature C27 H43 N O 9 LMST01150007
Sophoranone Sophoranone [ C30 H36 O4, overall=75.43, db=75.43, Lipid ID=LMPK12140034, KEGG ID=C08719, METLIN ID=52524 ] Sophoranone + 477.2911 7.3854446 75.43 C08719 (478.2984, 16459.48)(479.2999, 5314.35)(480.3014, 1826.04) FindByMolecularFeature C30 H36 O4 9 LMPK12140034
Symphytine +5.9939995 Symphytine [ C20 H31 N O6, overall=61.58, db=61.58, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ] 22571-95-5 Symphytine +5.9939995 + 381.2123 5.9939995 61.58 C10409 (399.2464, 15671.25)(400.25, 2450.43)(780.4579, 7210.42)(781.4604, 2474.49) FindByMolecularFeature C20 H31 N O6 9
Syringolin A Syringolin A [ C24 H39 N5 O6, overall=54.40, db=54.40, KEGG ID=C15701, METLIN ID=71033 ] Syringolin A + 510.3209 6.3932223 54.4 C15701 (511.3282, 7395.78)(512.3312, 1194.65)(513.3212, 2006.32) FindByMolecularFeature C24 H39 N5 O6 9
Tacrolimus +6.569333 Tacrolimus [ C44 H69 N O12, overall=86.04, db=86.04, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus +6.569333 + 803.4811 6.569333 86.04 C01375 (804.4884, 31544.83)(805.4916, 12772.73)(806.4917, 1598.22) FindByMolecularFeature C44 H69 N O12 9 LMPK04000003
Teleocidin B-1 Teleocidin B-1 [ C28 H41 N3 O2, overall=41.38, db=41.38, CAS ID=95044-71-6, KEGG ID=C05150, METLIN ID=66297 ] 95044-71-6 Teleocidin B-1 + 451.3274 13.755 41.38 C05150 (469.3554, 2555.73)(920.6865, 1955.88) FindByMolecularFeature C28 H41 N3 O2 9
trans,trans-1,4-Diphenyl-1,3-butadiene trans,trans-1,4-Diphenyl-1,3-butadiene [ C16 H14, overall=85.05, db=85.05, KEGG ID=C14761, METLIN ID=70315 ] trans,trans-1,4-Diphenyl-1,3-butadiene + 228.091 4.699111 85.05 C14761 (229.0983, 29841.8)(230.1025, 5604.38) FindByMolecularFeature C16 H14 9
Trimeprazine sulfoxide Trimeprazine sulfoxide [ C18 H22 N2 O S, overall=71.26, db=71.26, CAS ID=10071-07-5, METLIN ID=2943 ] 10071-07-5 Trimeprazine sulfoxide + 314.1479 0.9372222 71.26 (337.1334, 1388.66)(315.1552, 136085.11)(316.1582, 24655.83)(317.1622, 4905.98)(332.1823, 2076.31) FindByMolecularFeature C18 H22 N2 O S 9
Tris(butoxyethyl)phosphate -10.605223 Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=57.94, db=57.94, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ] 78-51-3 Tris(butoxyethyl)phosphate -10.605223 - 458.2631 10.605223 57.94 C14446 (457.2554, 7363.98)(458.2588, 2615.87) FindByMolecularFeature C18 H39 O7 P 9
Tyr Leu +4.385 Tyr Leu [ C15 H22 N2 O4, overall=97.80, db=97.80, METLIN ID=24037 ] Tyr Leu +4.385 + 294.1586 4.385 97.8 (317.1464, 2024.25)(295.166, 279240.8)(296.1691, 46567.35)(297.172, 7421.53)(298.1671, 1613.22) FindByMolecularFeature C15 H22 N2 O4 9
Tyr Thr Lys Tyr Thr Lys [ C19 H30 N4 O6, overall=94.11, db=94.11, METLIN ID=22716 ] Tyr Thr Lys + 410.2153 4.709222 94.11 (411.2218, 14390.47)(412.2245, 3737.06)(428.249, 77798.11)(429.2521, 16034.19)(430.2533, 3080.74) FindByMolecularFeature C19 H30 N4 O6 9
Tyr Tyr Lys Tyr Tyr Lys [ C24 H32 N4 O6, overall=53.27, db=53.27, METLIN ID=23500 ] Tyr Tyr Lys + 472.2348 10.609889 53.27 (473.242, 10664.37)(474.2478, 2922.65)(475.2412, 3625.96) FindByMolecularFeature C24 H32 N4 O6 9
Undecanedioic acid -7.585 Undecanedioic acid [ C11 H20 O4, overall=85.01, db=85.01, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ] 1852-04-6 Undecanedioic acid -7.585 - 216.136 7.585 85.01 (215.1287, 9090.62)(216.1323, 1338.43)(197.1179, 825.15) FindByMolecularFeature C11 H20 O4 9 HMDB00888 LMFA01170007
Zalcitabine Zalcitabine [ C9 H13 N3 O3, overall=92.67, db=92.67, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine + 211.0959 3.0861113 92.67 C07207 (212.1032, 29688.8)(213.107, 3373.8)(214.11, 1374.71)(229.1288, 3085.32) FindByMolecularFeature C9 H13 N3 O3 9
(+)-Eudesmin -5.555625 (+)-Eudesmin [ C22 H26 O6, overall=86.49, db=86.49, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -5.555625 - 386.175 5.555625 86.49 C10561 (385.1676, 16063.62)(386.1713, 3942.74)(387.1689, 1060.37) FindByMolecularFeature C22 H26 O6 8
(+/-)-6-Hydroxy-3-oxo-alpha-ionol (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=68.91, db=68.91, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol + 224.1414 9.103375 68.91 C04166 (247.1304, 1933.36)(225.1487, 7080.32)(226.152, 1787.5) FindByMolecularFeature C13 H20 O3 8
(±)8-gingerol (±)8-gingerol [ C19 H30 O4, overall=64.47, db=64.47, CAS ID=77398-92-6, METLIN ID=84966 ] 77398-92-6 (±)8-gingerol - 322.217 11.994123 64.47 (321.2097, 4850.1)(322.2142, 1002.51) FindByMolecularFeature C19 H30 O4 8
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=55.92, db=55.92, Lipid ID=LMFA02010014, METLIN ID=74959 ] (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid + 285.2309 11.81525 55.92 (286.2384, 6781.81)(287.2376, 2201.3) FindByMolecularFeature C16 H28 O3 8 LMFA02010014
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=80.14, db=80.14, Lipid ID=LMPK12140130, METLIN ID=52620 ] (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone - 330.1093 6.145 80.14 (329.1018, 10011.93)(330.1054, 1832.35) FindByMolecularFeature C18 H18 O6 8 LMPK12140130
(2S)-2-Phospholactate (2S)-2-Phospholactate [ C3 H7 O6 P, overall=76.93, db=76.93, KEGG ID=C19156, METLIN ID=72896 ] (2S)-2-Phospholactate - 169.9966 5.190625 76.93 C19156 (168.9893, 36873.43)(169.9933, 1647.14) FindByMolecularFeature C3 H7 O6 P 8
(4S)-4,5-Dihydroxypentan-2,3-dione -3.1940002 (4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=99.85, db=99.85, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ] (4S)-4,5-Dihydroxypentan-2,3-dione -3.1940002 - 132.0423 3.1940002 99.85 C11838 (131.035, 74526.98)(132.0386, 3894.58)(133.0397, 952.27) FindByMolecularFeature C5 H8 O4 8
(6S)-dehydrovomifoliol (6S)-dehydrovomifoliol [ C13 H18 O3, overall=43.46, db=43.46, KEGG ID=C02533, METLIN ID=53371 ] (6S)-dehydrovomifoliol + 222.1272 8.589874 43.46 C02533 (245.1166, 1918.73)(240.1604, 4156.61) FindByMolecularFeature C13 H18 O3 8
(E)-3-methylglutaconic acid +0.971125 (E)-3-methylglutaconic acid [ C6 H8 O4, overall=80.37, db=80.37, Lipid ID=LMFA01170068, METLIN ID=45911 ] (E)-3-methylglutaconic acid +0.971125 + 144.0427 0.971125 80.37 (127.0406, 2113.65)(145.0488, 5534.08)(162.0766, 42440.21)(163.0775, 3690.5)(306.1214, 2501.95) FindByMolecularFeature C6 H8 O4 8 LMFA01170068
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole -4.4807506 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, overall=61.67, db=61.67, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole -4.4807506 - 233.0663 4.4807506 61.67 (465.1247, 3891.05)(466.1291, 988.44)(232.059, 10497.25)(233.0576, 1684.76) FindByMolecularFeature C6 H9 N3 O4 8
1,4'-Bipiperidine-1'-carboxylic acid 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=97.55, db=97.55, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid + 229.1797 2.2265 97.55 C16836 (230.187, 73454.84)(231.1897, 9464.75)(232.1916, 1516.42) FindByMolecularFeature C11 H20 N2 O2 8
1007.2722@0.890125 1007.2722@0.890125 - 1007.2722 0.890125 (1006.2649, 3523.27)(1007.264, 3070.11)(1008.2644, 3847.83)(1009.2636, 2780.46)(1010.2683, 2249.27) FindByMolecularFeature 8
1059.2378@0.89062494 1059.2378@0.89062494 - 1059.2378 0.89062494 (1058.2305, 2746.75)(1059.2347, 1844.72)(1060.2129, 3934.89)(1061.2335, 1746.97)(1062.2178, 2936.22)(1063.2314, 1772.1)(1064.2162, 2583.48) FindByMolecularFeature 8
121.9617@0.81949997 121.9617@0.81949997 - 121.9617 0.81949997 (120.9544, 2075.01)(180.9754, 8911.13)(166.9598, 1946.6) FindByMolecularFeature 8
12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one 12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one [ C19 H25 F O3, overall=28.16, db=28.16, KEGG ID=C15165, METLIN ID=70655 ] 12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one + 320.1823 6.7996244 28.16 C15165 (343.1734, 1818.04)(321.1877, 2123.36)(338.2168, 3269.61)(339.2182, 1653.67) FindByMolecularFeature C19 H25 F O3 8
161.8494@0.99775 161.8494@0.99775 - 161.8494 0.99775 (160.843, 136541.39)(161.8436, 3299.33)(162.8399, 124796.94)(163.8396, 1763.22) FindByMolecularFeature 8
170.9198@0.886 170.9198@0.886 + 170.9198 0.886 (364.8266, 4966.12)(188.9544, 7854.37) FindByMolecularFeature 8
18-hydroxy-9R,10S-epoxy-stearic acid +10.609125 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=72.85, db=72.85, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +10.609125 + 349.2827 10.609125 72.85 (332.2796, 7854.89)(333.2826, 2297.57)(350.2896, 6364.2)(351.2952, 1617.55) FindByMolecularFeature C18 H34 O4 8 LMFA02000003
190.9389@0.831125 190.9389@0.831125 - 190.9389 0.831125 (189.9317, 20389.57)(190.9293, 5979.26)(191.9328, 709.3) FindByMolecularFeature 8
1-Methyluric acid 1-Methyluric acid [ C6 H6 N4 O3, overall=99.54, db=99.54, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ] 708-79-2 1-Methyluric acid - 182.0438 3.1087499 99.54 C16359 (363.0797, 25536.58)(364.0823, 4097.57)(365.0835, 950.27)(181.0368, 114691.21)(182.0395, 8588.01)(183.0401, 898.39) FindByMolecularFeature C6 H6 N4 O3 8 HMDB03099
1-Naphthylamine 1-Naphthylamine [ C10 H9 N, overall=98.56, db=98.56, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ] 134-32-7 1-Naphthylamine + 143.0738 4.6495 98.56 C14790 (309.1357, 1122.22)(144.0812, 151719.9)(145.0845, 17782.24)(146.0871, 2078.93)(161.1077, 51776.44)(162.1118, 6767.55) FindByMolecularFeature C10 H9 N 8
2 -(Butylamido)-4-hydroxybutanoic acid +1.0313749 2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=78.10, db=78.10, KEGG ID=C11843, METLIN ID=69240 ] 2 -(Butylamido)-4-hydroxybutanoic acid +1.0313749 + 189.1011 1.0313749 78.1 C11843 (172.0989, 2737.39)(212.0915, 4134.05)(190.1084, 24067.76)(191.1106, 3047.39) FindByMolecularFeature C8 H15 N O4 8
2,3-dinor Thromboxane B1 +11.89 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=46.09, db=46.09, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +11.89 + 344.2188 11.89 46.09 (367.2084, 4399.18)(362.254, 3940.06) FindByMolecularFeature C18 H32 O6 8
231.8354@0.900375 231.8354@0.900375 + 231.8354 0.900375 (254.8244, 146565.48)(486.6584, 18402.07) FindByMolecularFeature 8
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.1303749 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=85.07, db=85.07, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.1303749 + 174.0536 1.1303749 85.07 (197.0431, 11539.15)(175.0632, 2116.76)(192.0873, 19583.42)(193.0902, 1699.73)(349.1117, 1635.19) FindByMolecularFeature C7 H10 O5 8 LMFA01050242
2-Hydroxymethylclavam 2-Hydroxymethylclavam [ C6 H9 N O3, overall=44.89, db=44.89, CAS ID=66036-39-3, KEGG ID=C17357, METLIN ID=71631 ] 66036-39-3 2-Hydroxymethylclavam + 143.0586 3.133 44.89 C17357 (309.1064, 4108.09)(144.0662, 6315.91)(161.0919, 5001.06)(304.1525, 1184.41)(287.1303, 2353.55) FindByMolecularFeature C6 H9 N O3 8
2-Methylpyridine 2-Methylpyridine [ C6 H7 N, overall=98.93, db=98.93, CAS ID=109-06-8, KEGG ID=C14447, METLIN ID=70069 ] 109-06-8 2-Methylpyridine + 93.0578 1.062 98.93 C14447 (209.1066, 2648.9)(94.0654, 362401.56)(95.0685, 29250.23)(96.0713, 1930.07) FindByMolecularFeature C6 H7 N 8
2-Nitrofuran 2-Nitrofuran [ C4 H3 N O3, overall=16.58, db=16.58, CAS ID=609-39-2, KEGG ID=C14414, METLIN ID=70043 ] 609-39-2 2-Nitrofuran - 113.0138 0.96237504 16.58 C14414 (112.0065, 1622.8)(158.0122, 48496.78) FindByMolecularFeature C4 H3 N O3 8
2-Phenylbutyrolactone 2-Phenylbutyrolactone [ C10 H10 O2, overall=70.53, db=70.53, CAS ID=6836-98-2, METLIN ID=1824 ] 6836-98-2 2-Phenylbutyrolactone + 162.0684 8.306 70.53 (163.076, 13500.98)(164.0803, 2470.26) FindByMolecularFeature C10 H10 O2 8
2-Pyridyl hydroxymethane sulfonic acid 2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=99.48, db=99.48, KEGG ID=C11327, METLIN ID=68992 ] 2-Pyridyl hydroxymethane sulfonic acid - 189.0095 1.27525 99.48 C11327 (188.0023, 109662.58)(189.0054, 9265.15)(190.0003, 5868.74) FindByMolecularFeature C6 H7 N O4 S 8
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.371876 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=91.82, db=91.82, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.371876 - 390.2756 9.371876 91.82 C11637 (779.5451, 779.0)(389.2684, 12983.19)(390.2716, 3650.59)(391.2747, 1011.78)(435.2735, 5791.68)(436.2761, 2322.08)(437.2871, 847.81) FindByMolecularFeature C24 H38 O4 8
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.42025 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=96.36, db=96.36, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -10.42025 - 392.2913 10.42025 96.36 (783.5778, 5499.71)(784.5805, 3033.26)(785.5836, 1066.71)(391.2843, 65518.0)(392.2875, 16741.36)(393.2904, 2863.39)(451.3057, 710.06)(437.2896, 52518.41)(438.2928, 14667.26)(439.2955, 2664.14) FindByMolecularFeature C24 H40 O4 8
3-Methyl-2-thiohydantoin 3-Methyl-2-thiohydantoin [ C4 H6 N2 O S, overall=46.13, db=46.13, CAS ID=694-68-8, METLIN ID=1188 ] 694-68-8 3-Methyl-2-thiohydantoin - 176.028 0.9625 46.13 (351.0442, 1554.81)(175.0178, 5338.57)(221.0261, 3501.53) FindByMolecularFeature C4 H6 N2 O S 8
3-Methylamino-1,2-propandiol 3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=87.66, db=87.66, CAS ID=40137-22-2, METLIN ID=44718 ] 40137-22-2 3-Methylamino-1,2-propandiol + 105.0792 0.97425 87.66 (128.0698, 2867.77)(233.1501, 6811.58)(106.0862, 31329.07)(107.0896, 1302.61) FindByMolecularFeature C4 H11 N O2 8
3-oxo-adipic acid 3-oxo-adipic acid [ C6 H8 O5, overall=47.57, db=47.57, Lipid ID=LMFA01170096, METLIN ID=74939, HMP ID=HMDB00398 ] 3-oxo-adipic acid - 160.0364 1.3837501 47.57 (319.0667, 1292.38)(159.0298, 4784.0)(219.0514, 2614.17)(205.0345, 1666.1) FindByMolecularFeature C6 H8 O5 8 HMDB00398 LMFA01170096
422.7702@6.094375 422.7702@6.094375 + 422.7702 6.094375 (423.7778, 61742.49)(424.7807, 4402.71) FindByMolecularFeature 8
445.6798@0.8945 445.6798@0.8945 - 445.6798 0.8945 (890.3501, 3970.03)(891.3478, 3373.91)(892.345, 3540.0)(893.3458, 2249.72)(894.3418, 2013.26)(444.6728, 71457.28) FindByMolecularFeature 8
486.7938@6.1848755 486.7938@6.1848755 + 486.7938 6.1848755 (487.801, 64318.65)(488.8041, 6167.59) FindByMolecularFeature 8
4-Formylsalicylic acid 4-Formylsalicylic acid [ C8 H6 O4, overall=86.04, db=86.04, CAS ID=51572-88-4, KEGG ID=C14100, METLIN ID=69795 ] 51572-88-4 4-Formylsalicylic acid - 166.0263 4.36075 86.04 C14100 (165.0192, 30493.05)(166.0222, 3191.66) FindByMolecularFeature C8 H6 O4 8
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) +6.969125 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=45.70, db=45.70, Lipid ID=LMPK12050012, METLIN ID=47535 ] 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) +6.969125 + 644.2307 6.969125 45.7 (667.2223, 2085.87)(645.238, 22040.68)(646.2408, 9540.2)(647.2473, 6168.77)(1289.4664, 1274.72)(1290.4742, 1251.0) FindByMolecularFeature C36 H36 O11 8 LMPK12050012
4-PIOL -0.87012494 4-PIOL [ C8 H12 N2 O2, overall=57.24, db=57.24, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL -0.87012494 - 214.0926 0.87012494 57.24 C13710 (213.0854, 73610.6)(214.0886, 5442.26) FindByMolecularFeature C8 H12 N2 O2 8
4-Pyridoxic acid +3.0055 4-Pyridoxic acid [ C8 H9 N O4, overall=80.50, db=80.50, CAS ID=82-82-6, KEGG ID=C00847, METLIN ID=239, HMP ID=HMDB00017 ] 82-82-6 4-Pyridoxic acid +3.0055 + 183.0537 3.0055 80.5 C00847 (184.061, 34337.91)(185.0657, 3575.06) FindByMolecularFeature C8 H9 N O4 8 HMDB00017
523.6074@0.89425004 523.6074@0.89425004 - 523.6074 0.89425004 (1092.2145, 2489.72)(1093.2167, 2260.27)(1094.2106, 2894.28)(522.6, 11264.29) FindByMolecularFeature 8
556.3405@6.60875 556.3405@6.60875 + 556.3405 6.60875 (557.3477, 195647.31)(558.3498, 11297.29)(559.3502, 2737.82) FindByMolecularFeature 8
570.6813@6.5632505 570.6813@6.5632505 + 570.6813 6.5632505 (571.6884, 102697.2)(572.6919, 16691.5) FindByMolecularFeature 8
585.6912@6.6862497 585.6912@6.6862497 + 585.6912 6.6862497 (586.6987, 123806.77)(587.7014, 8441.36) FindByMolecularFeature 8
5a-Dihydrotestosterone sulfate +3.6609998 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=35.62, db=35.62, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate +3.6609998 + 370.1838 3.6609998 35.62 (393.1739, 6317.13)(394.1781, 1842.68)(371.1925, 10572.85)(372.1963, 3372.27)(388.2182, 2725.2) FindByMolecularFeature C19 H30 O5 S 8 LMST05020023
5'-Deoxy-5'-fluoroadenosine 5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=65.59, db=65.59, KEGG ID=C19766, METLIN ID=73343 ] 5'-Deoxy-5'-fluoroadenosine + 269.0931 1.3929999 65.59 C19766 (270.1, 29408.68)(271.0964, 5777.56)(287.1287, 6880.25) FindByMolecularFeature C10 H12 F N5 O3 8
5-Methoxytryptophan 5-Methoxytryptophan [ C12 H14 N2 O3, overall=49.77, db=49.77, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ] 2504-22-5 5-Methoxytryptophan + 251.1271 0.93574995 49.77 (252.1348, 49156.46)(253.1279, 11447.7)(254.126, 3666.55) FindByMolecularFeature C12 H14 N2 O3 8 HMDB02339
614.7074@6.674875 614.7074@6.674875 + 614.7074 6.674875 (615.7151, 51858.68)(616.718, 9789.72) FindByMolecularFeature 8
633.5337@0.8927501 633.5337@0.8927501 - 633.5337 0.8927501 (1326.0726, 1035.02)(632.5264, 10944.59)(633.5342, 2055.64)(634.5231, 17104.48)(635.523, 4383.05)(636.5201, 16976.99)(637.5194, 3532.96)(638.5167, 10428.7)(639.5201, 1339.14)(640.517, 5338.65) FindByMolecularFeature 8
6-O-Methylguanine 6-O-Methylguanine [ C6 H7 N5 O, overall=82.37, db=82.37, CAS ID=20535-83-5, METLIN ID=64619 ] 20535-83-5 6-O-Methylguanine + 165.0657 1.7393749 82.37 (166.0729, 87258.38)(167.0763, 7916.57) FindByMolecularFeature C6 H7 N5 O 8
6-O-Methylguanine +1.8257501 6-O-Methylguanine [ C6 H7 N5 O, overall=97.00, db=97.00, CAS ID=20535-83-5, METLIN ID=64619 ] 20535-83-5 6-O-Methylguanine +1.8257501 + 165.0656 1.8257501 97 (166.0729, 110161.91)(167.0756, 8316.81)(168.0747, 1238.05) FindByMolecularFeature C6 H7 N5 O 8
708.7645@6.528375 708.7645@6.528375 + 708.7645 6.528375 (709.7717, 59203.52)(710.7743, 17766.76) FindByMolecularFeature 8
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.621625 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=96.55, db=96.55, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.621625 - 346.2338 7.621625 96.55 (345.2272, 67468.2)(346.2306, 13033.19)(347.2335, 2007.57) FindByMolecularFeature C18 H34 O6 8 LMFA01040012
A 80987 A 80987 [ C37 H43 N5 O6, overall=52.76, db=52.76, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 + 653.3248 12.98475 52.76 C15661 (654.3309, 3682.94)(655.335, 2116.64) FindByMolecularFeature C37 H43 N5 O6 8
Acetylenic acids Acetylenic acids [ C16 H20 O2, overall=68.30, db=68.30, Lipid ID=LMFA01030703, METLIN ID=74304 ] Acetylenic acids + 244.1432 1.6238749 68.3 (227.1389, 2861.57)(267.1332, 4454.42)(245.1504, 237994.7)(246.1537, 33593.69)(247.158, 5708.82) FindByMolecularFeature C16 H20 O2 8 LMFA01030703
Ala Pro Ala Pro [ C8 H14 N2 O3, overall=51.80, db=51.80, METLIN ID=23860 ] Ala Pro + 186.1011 1.182125 51.8 (169.097, 3003.85)(187.1083, 25093.25)(188.1073, 6730.89) FindByMolecularFeature C8 H14 N2 O3 8
all-trans-hexaprenyl diphosphate +5.54475 all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=97.23, db=97.23, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate +5.54475 + 603.3469 5.54475 97.23 C01230 (604.3534, 33815.46)(605.3562, 10333.06)(606.3587, 2605.88) FindByMolecularFeature C30 H52 O7 P2 8 LMPR03030005
alpha-Methylstyrene +10.137751 alpha-Methylstyrene [ C9 H10, overall=87.35, db=87.35, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene +10.137751 + 118.0783 10.137751 87.35 C14395 (119.0856, 35655.15)(120.0885, 3596.11) FindByMolecularFeature C9 H10 8
Anandamide (20:2, n-6) Anandamide (20:2, n-6) [ C22 H41 N O2, overall=47.36, db=47.36, Lipid ID=LMFA08040002, METLIN ID=36738 ] Anandamide (20:2, n-6) + 351.313 12.665 47.36 (374.3036, 2913.87)(352.3213, 3698.01) FindByMolecularFeature C22 H41 N O2 8 LMFA08040002
Anthranilic acid +1.598875 Anthranilic acid [ C7 H7 N O2, overall=86.59, db=86.59, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid +1.598875 + 154.0745 1.598875 86.59 C00108 (155.0818, 55677.47)(156.0848, 5456.36)(309.154, 4525.63) FindByMolecularFeature C7 H7 N O2 8
Avermectin A1a monosaccharide +6.3924994 Avermectin A1a monosaccharide [ C42 H62 O11, overall=86.01, db=86.01, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +6.3924994 + 759.4552 6.3924994 86.01 C11982 (760.4621, 36515.63)(761.4654, 13404.57)(762.4661, 1748.64) FindByMolecularFeature C42 H62 O11 8
Benzaldehyde Benzaldehyde [ C7 H6 O, overall=87.05, db=87.05, CAS ID=100-52-7, KEGG ID=C00261, METLIN ID=58358, HMP ID=HMDB06115 ] 100-52-7 Benzaldehyde + 106.0418 1.6320001 87.05 C00261 (107.0491, 11672.12)(124.0758, 83340.88)(125.0795, 7166.43)(230.1152, 15086.97)(213.0899, 2594.16) FindByMolecularFeature C7 H6 O 8 HMDB06115
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=72.50, db=72.50, KEGG ID=C04561, METLIN ID=66209 ] Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate - 208.1098 8.670624 72.5 C04561 (207.1025, 3792.17)(208.1056, 830.43)(253.1045, 1072.95) FindByMolecularFeature C12 H16 O3 8
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +5.220625 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=79.19, db=79.19, KEGG ID=C04561, METLIN ID=66209 ] Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +5.220625 + 208.1105 5.220625 79.19 C04561 (191.1072, 23561.76)(192.1107, 4123.02)(209.1177, 26885.09)(210.1218, 4798.17)(226.1459, 1589.93) FindByMolecularFeature C12 H16 O3 8
Bethanechol Bethanechol [ C7 H17 N2 O2, overall=85.91, db=85.91, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ] 674-38-4 Bethanechol + 160.1218 0.8736249 85.91 C06850 (183.1109, 16882.39)(161.1289, 47138.76)(162.1324, 3808.43) FindByMolecularFeature C7 H17 N2 O2 8
Bethanechol +1.19025 Bethanechol [ C7 H17 N2 O2, overall=85.60, db=85.60, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ] 674-38-4 Bethanechol +1.19025 + 143.0951 1.19025 85.6 C06850 (126.0916, 2542.78)(144.1023, 279102.3)(145.1058, 23325.04)(161.1291, 678417.9)(162.1319, 56905.18) FindByMolecularFeature C7 H17 N2 O2 8
b-Glucose b-Glucose [ C6 H12 O6, overall=98.56, db=98.56, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ] 492-61-5 b-Glucose + 180.064 0.94299996 98.56 C00221 (203.0529, 160092.84)(204.0567, 10952.37)(205.0626, 2487.21)(383.1157, 17989.34)(384.1208, 3034.9) FindByMolecularFeature C6 H12 O6 8 HMDB00516
C10 H2 N3 O5 S2 -0.798375 [ C10 H2 N3 O5 S2, overall=44.20, db=0.00, mfg=88.39 ] C10 H2 N3 O5 S2 -0.798375 - 307.9442 0.798375 44.2 (306.9369, 21383.9)(307.9376, 3275.82)(308.9363, 1414.69) FindByMolecularFeature C10 H2 N3 O5 S2 8
C11 H6 Cl2 O S2 [ C11 H6 Cl2 O S2, overall=23.80, db=0.00, mfg=47.60 ] C11 H6 Cl2 O S2 + 287.9234 0.8815 23.8 (310.913, 12960.1)(576.8526, 9648.36) FindByMolecularFeature C11 H6 Cl2 O S2 8
C12 H25 Cl3 N2 O9 S2 [ C12 H25 Cl3 N2 O9 S2, overall=44.43, db=0.00, mfg=88.85 ] C12 H25 Cl3 N2 O9 S2 - 510.0065 5.028875 44.43 (508.9988, 6667.44)(510.0053, 1359.59)(510.9967, 7497.38)(512.0015, 1077.76)(512.9949, 2663.65) FindByMolecularFeature C12 H25 Cl3 N2 O9 S2 8
C12 H3 Cl N2 O10 S2 [ C12 H3 Cl N2 O10 S2, overall=39.42, db=0.00, mfg=78.83 ] C12 H3 Cl N2 O10 S2 + 433.8928 0.88125 39.42 (434.9007, 44253.0)(435.9046, 2846.36)(436.8974, 16151.17) FindByMolecularFeature C12 H3 Cl N2 O10 S2 8
C13 H16 N6 [ C13 H16 N6, overall=41.23, db=0.00, mfg=82.46 ] C13 H16 N6 + 256.1427 3.3141246 41.23 (239.1419, 2465.72)(279.1353, 3436.29)(257.151, 14504.93)(258.1527, 2946.75) FindByMolecularFeature C13 H16 N6 8
C13 H25 N O3 +13.266501 [ C13 H25 N O3, overall=42.12, db=0.00, mfg=84.23 ] C13 H25 N O3 +13.266501 + 243.1842 13.266501 42.12 (226.1807, 16982.4)(227.1821, 3514.04)(266.1725, 2725.51)(244.1913, 11248.79)(245.1937, 1834.78) FindByMolecularFeature C13 H25 N O3 8
C13 H25 N2 O2 S [ C13 H25 N2 O2 S, overall=23.80, db=0.00, mfg=47.61 ] C13 H25 N2 O2 S + 273.1626 5.463625 23.8 (274.171, 4081.87)(291.1969, 6973.76)(547.333, 4097.1) FindByMolecularFeature C13 H25 N2 O2 S 8
C14 H17 N2 O2 [ C14 H17 N2 O2, overall=29.13, db=0.00, mfg=58.27 ] C14 H17 N2 O2 + 245.129 1.38125 29.13 (228.1258, 13996.91)(268.1115, 5236.39)(246.1363, 23451.15)(247.137, 6985.0)(263.1594, 4440.09) FindByMolecularFeature C14 H17 N2 O2 8
C14 H21 N5 O2 [ C14 H21 N5 O2, overall=37.18, db=0.00, mfg=74.37 ] C14 H21 N5 O2 + 291.1698 8.78025 37.18 (292.1771, 7517.92)(293.1749, 1024.01) FindByMolecularFeature C14 H21 N5 O2 8
C15 H23 N O6 [ C15 H23 N O6, overall=42.09, db=0.00, mfg=84.17 ] C15 H23 N O6 + 313.153 6.37875 42.09 (336.1418, 3083.58)(314.16, 27227.97)(315.1642, 4758.38) FindByMolecularFeature C15 H23 N O6 8
C15 H38 N10 O8 [ C15 H38 N10 O8, overall=46.91, db=0.00, mfg=93.82 ] C15 H38 N10 O8 + 486.2871 6.0565004 46.91 (487.298, 14361.06)(488.3033, 3617.19)(504.3209, 210367.31)(505.3232, 34279.03)(506.3251, 2102.18) FindByMolecularFeature C15 H38 N10 O8 8
C16 H14 N O21 [ C16 H14 N O21, overall=39.04, db=0.00, mfg=78.09 ] C16 H14 N O21 + 556.0058 6.5221252 39.04 (557.0131, 115952.47)(558.0161, 18682.04) FindByMolecularFeature C16 H14 N O21 8
C16 H20 N4 O2 [ C16 H20 N4 O2, overall=41.95, db=0.00, mfg=83.89 ] C16 H20 N4 O2 + 300.1582 10.013625 41.95 (301.1659, 3860.22)(318.192, 12560.31)(319.196, 2601.06) FindByMolecularFeature C16 H20 N4 O2 8
C16 H33 Cl N3 O12 -3.4512498 [ C16 H33 Cl N3 O12, overall=48.99, db=0.00, mfg=97.99 ] C16 H33 Cl N3 O12 -3.4512498 - 494.1752 3.4512498 48.99 (493.1679, 44660.41)(494.1711, 8686.97)(495.1664, 14396.83)(496.1692, 2860.1)(497.1747, 614.06) FindByMolecularFeature C16 H33 Cl N3 O12 8
C16 H42 N15 O7 [ C16 H42 N15 O7, overall=29.52, db=0.00, mfg=59.04 ] C16 H42 N15 O7 + 556.3403 6.5245 29.52 (557.3475, 96701.57)(558.3497, 6294.85) FindByMolecularFeature C16 H42 N15 O7 8
C17 H11 N6 O17 +6.64825 [ C17 H11 N6 O17, overall=27.79, db=0.00, mfg=55.58 ] C17 H11 N6 O17 +6.64825 + 571.0159 6.64825 27.79 (572.0233, 153387.6)(573.0258, 10614.15) FindByMolecularFeature C17 H11 N6 O17 8
C17 H20 Cl N O [ C17 H20 Cl N O, overall=23.02, db=0.00, mfg=46.04 ] C17 H20 Cl N O + 289.1278 1.327625 23.02 (272.1207, 8437.04)(290.1381, 5189.18)(291.1519, 2572.56)(292.1445, 6274.61)(293.1507, 1435.91) FindByMolecularFeature C17 H20 Cl N O 8
C18 H21 N5 O2 [ C18 H21 N5 O2, overall=41.71, db=0.00, mfg=83.41 ] C18 H21 N5 O2 + 339.1695 6.6405 41.71 (362.158, 10706.07)(363.1624, 2287.77)(340.1764, 24162.97)(341.1795, 5859.0) FindByMolecularFeature C18 H21 N5 O2 8
C19 H2 N O22 S [ C19 H2 N O22 S, overall=37.38, db=0.00, mfg=74.77 ] C19 H2 N O22 S + 627.8782 6.083374 37.38 (628.8853, 210168.56)(629.8873, 26663.87)(630.8835, 1959.39) FindByMolecularFeature C19 H2 N O22 S 8
C19 H6 Cl2 N O14 S3 [ C19 H6 Cl2 N O14 S3, overall=43.87, db=0.00, mfg=87.75 ] C19 H6 Cl2 N O14 S3 - 637.8326 0.8712499 43.87 (636.8261, 20054.41)(637.8276, 3138.37)(638.8241, 13697.2)(639.8236, 2146.02)(640.8177, 5380.85) FindByMolecularFeature C19 H6 Cl2 N O14 S3 8
C20 H29 N13 O3 [ C20 H29 N13 O3, overall=41.13, db=0.00, mfg=82.26 ] C20 H29 N13 O3 + 499.2518 10.611375 41.13 (500.2591, 12189.78)(501.2624, 3236.03) FindByMolecularFeature C20 H29 N13 O3 8
C21 H2 O18 S2 [ C21 H2 O18 S2, overall=29.68, db=0.00, mfg=59.37 ] C21 H2 O18 S2 + 605.8649 6.0230002 29.68 (606.8725, 199005.64)(607.875, 23522.05)(608.8678, 2129.08) FindByMolecularFeature C21 H2 O18 S2 8
C21 H6 N O23 S [ C21 H6 N O23 S, overall=37.82, db=0.00, mfg=75.64 ] C21 H6 N O23 S + 671.904 6.1952496 37.82 (672.9119, 172218.11)(673.9143, 23786.3)(674.9128, 1842.47) FindByMolecularFeature C21 H6 N O23 S 8
C22 H2 O24 [ C22 H2 O24, overall=35.52, db=0.00, mfg=71.04 ] C22 H2 O24 + 649.8915 6.1401253 35.52 (650.8988, 197565.9)(651.9009, 26734.95)(652.8943, 1879.47) FindByMolecularFeature C22 H2 O24 8
C22 H4 N3 O24 [ C22 H4 N3 O24, overall=38.53, db=0.00, mfg=77.06 ] C22 H4 N3 O24 + 693.9173 6.2469997 38.53 (694.9245, 130841.06)(695.9275, 18839.54)(696.9228, 1424.34) FindByMolecularFeature C22 H4 N3 O24 8
C22 H45 N8 O2 [ C22 H45 N8 O2, overall=38.13, db=0.00, mfg=76.27 ] C22 H45 N8 O2 + 453.3658 12.211999 38.13 (454.3747, 5782.24)(455.3751, 1791.39) FindByMolecularFeature C22 H45 N8 O2 8
C22 H49 N8 O10 [ C22 H49 N8 O10, overall=35.79, db=0.00, mfg=71.59 ] C22 H49 N8 O10 + 585.3566 6.600875 35.79 (586.3642, 86125.88)(587.3671, 15571.24) FindByMolecularFeature C22 H49 N8 O10 8
C24 H27 N10 O [ C24 H27 N10 O, overall=40.64, db=0.00, mfg=81.27 ] C24 H27 N10 O + 471.2367 6.79725 40.64 (494.2266, 3511.94)(472.2439, 20554.15)(473.2473, 6436.23) FindByMolecularFeature C24 H27 N10 O 8
C24 H41 N8 O +12.370501 [ C24 H41 N8 O, overall=31.92, db=0.00, mfg=63.83 ] C24 H41 N8 O +12.370501 + 457.3407 12.370501 31.92 (458.3477, 4450.89)(459.3506, 2068.02) FindByMolecularFeature C24 H41 N8 O 8
C25 H51 N8 O3 [ C25 H51 N8 O3, overall=40.02, db=0.00, mfg=80.04 ] C25 H51 N8 O3 + 511.4079 12.5895 40.02 (512.4152, 16486.8)(513.4187, 5258.24) FindByMolecularFeature C25 H51 N8 O3 8
C25 H54 N3 O2 S2 [ C25 H54 N3 O2 S2, overall=36.52, db=0.00, mfg=73.04 ] C25 H54 N3 O2 S2 - 492.3649 12.809249 36.52 (491.3578, 4177.42)(492.3607, 1935.12)(493.3581, 1515.9) FindByMolecularFeature C25 H54 N3 O2 S2 8
C26 H58 Cl3 N22 O4 S2 [ C26 H58 Cl3 N22 O4 S2, overall=37.88, db=0.00, mfg=75.77 ] C26 H58 Cl3 N22 O4 S2 - 911.3519 0.8909999 37.88 (910.3446, 5477.13)(911.3434, 2612.62)(912.3436, 5356.11)(913.3503, 2521.66)(914.3392, 3948.74) FindByMolecularFeature C26 H58 Cl3 N22 O4 S2 8
C27 H2 Cl2 O4 S3 [ C27 H2 Cl2 O4 S3, overall=23.81, db=0.00, mfg=47.62 ] C27 H2 Cl2 O4 S3 + 555.8498 0.8805 23.81 (578.8355, 4882.34)(556.8565, 17651.88) FindByMolecularFeature C27 H2 Cl2 O4 S3 8
C27 H6 N O6 [ C27 H6 N O6, overall=36.10, db=0.00, mfg=72.21 ] C27 H6 N O6 - 440.0197 5.0287504 36.1 (439.0126, 6878.32)(440.0146, 2520.6)(485.0183, 3602.11)(486.0064, 2008.76)(487.0198, 1592.7)(421.0019, 1176.68) FindByMolecularFeature C27 H6 N O6 8
C3 H2 Cl N2 S4 [ C3 H2 Cl N2 S4, overall=23.81, db=0.00, mfg=47.61 ] C3 H2 Cl N2 S4 + 228.8788 0.88774997 23.81 (480.7449, 4177.96)(246.9128, 41514.51) FindByMolecularFeature C3 H2 Cl N2 S4 8
C3 H4 Cl2 N5 O3 [ C3 H4 Cl2 N5 O3, overall=23.81, db=0.00, mfg=47.61 ] C3 H4 Cl2 N5 O3 - 227.969 0.797125 23.81 (226.9618, 2522.49)(272.9665, 6732.2) FindByMolecularFeature C3 H4 Cl2 N5 O3 8
C3 H6 S2 [ C3 H6 S2, overall=23.71, db=0.00, mfg=47.42 ] C3 H6 S2 + 105.9912 3.1313748 23.71 (106.9982, 6903.36)(124.0255, 5483.39) FindByMolecularFeature C3 H6 S2 8
C30 H20 N15 O12 [ C30 H20 N15 O12, overall=34.68, db=0.00, mfg=69.36 ] C30 H20 N15 O12 + 782.1417 6.6761246 34.68 (783.149, 14974.97)(784.1516, 6453.95) FindByMolecularFeature C30 H20 N15 O12 8
C31 H51 N18 O3 [ C31 H51 N18 O3, overall=44.61, db=0.00, mfg=89.23 ] C31 H51 N18 O3 + 723.4398 6.55975 44.61 (724.4471, 53482.79)(725.4494, 17567.99)(726.4471, 1311.2) FindByMolecularFeature C31 H51 N18 O3 8
C32 H20 N6 O29 S [ C32 H20 N6 O29 S, overall=30.24, db=0.00, mfg=60.49 ] C32 H20 N6 O29 S - 983.9981 0.76025003 30.24 (982.9913, 7834.47)(983.9941, 1921.85) FindByMolecularFeature C32 H20 N6 O29 S 8
C32 H44 N4 O4 +7.8513756 [ C32 H44 N4 O4, overall=49.75, db=0.00, mfg=99.50 ] C32 H44 N4 O4 +7.8513756 + 548.3369 7.8513756 49.75 (571.3249, 2072.33)(549.3433, 67809.63)(550.3463, 25745.4)(551.3488, 5498.84)(552.3505, 742.72) FindByMolecularFeature C32 H44 N4 O4 8
C32 H69 N6 O10 S2 [ C32 H69 N6 O10 S2, overall=23.81, db=0.00, mfg=47.62 ] C32 H69 N6 O10 S2 + 761.4513 0.901875 23.81 (784.4409, 26987.51)(779.4847, 22053.75) FindByMolecularFeature C32 H69 N6 O10 S2 8
C33 H25 N8 O S2 [ C33 H25 N8 O S2, overall=39.88, db=0.00, mfg=79.76 ] C33 H25 N8 O S2 + 613.16 13.649125 39.88 (636.1502, 3348.18)(631.1942, 36776.32)(632.1932, 14869.82)(633.1858, 6972.47) FindByMolecularFeature C33 H25 N8 O S2 8
C33 H46 N3 O4 S2 [ C33 H46 N3 O4 S2, overall=44.45, db=0.00, mfg=88.90 ] C33 H46 N3 O4 S2 - 612.2908 6.9582496 44.45 (1223.5764, 2085.38)(1224.5806, 1460.46)(1225.586, 1212.24)(611.2833, 14802.9)(612.2872, 5610.38)(613.2957, 2524.05)(614.3026, 448.14)(657.2944, 2720.25) FindByMolecularFeature C33 H46 N3 O4 S2 8
C33 H47 Cl N6 O3 [ C33 H47 Cl N6 O3, overall=42.20, db=0.00, mfg=84.39 ] C33 H47 Cl N6 O3 + 610.3367 7.598125 42.2 (593.3322, 1019.67)(611.3434, 10857.34)(612.3464, 4393.01)(613.3568, 4275.25)(614.3615, 822.79) FindByMolecularFeature C33 H47 Cl N6 O3 8
C33 H48 N4 O7 [ C33 H48 N4 O7, overall=49.34, db=0.00, mfg=98.69 ] C33 H48 N4 O7 + 612.3525 7.8217497 49.34 (635.3415, 2346.21)(613.3598, 23466.39)(614.3631, 9283.61)(615.3667, 2106.09) FindByMolecularFeature C33 H48 N4 O7 8
C34 H44 N4 O8 [ C34 H44 N4 O8, overall=49.87, db=0.00, mfg=99.74 ] C34 H44 N4 O8 + 636.315 6.3349996 49.87 (637.3229, 153906.19)(638.3259, 59135.57)(639.3287, 14050.88)(640.3309, 2334.53) FindByMolecularFeature C34 H44 N4 O8 8
C34 H48 N15 O [ C34 H48 N15 O, overall=34.59, db=0.00, mfg=69.18 ] C34 H48 N15 O + 682.4178 12.252501 34.59 (683.4251, 4007.69)(684.4255, 1837.07) FindByMolecularFeature C34 H48 N15 O 8
C36 H12 N10 O25 [ C36 H12 N10 O25, overall=30.88, db=0.00, mfg=61.76 ] C36 H12 N10 O25 - 983.9977 0.708 30.88 (982.9907, 7491.68)(983.9937, 1900.19) FindByMolecularFeature C36 H12 N10 O25 8
C36 H70 Cl N8 S4 [ C36 H70 Cl N8 S4, overall=23.81, db=0.00, mfg=47.62 ] C36 H70 Cl N8 S4 + 777.4284 0.90225005 23.81 (800.4187, 15542.83)(795.46, 11869.52) FindByMolecularFeature C36 H70 Cl N8 S4 8
C39 H67 N O12 S [ C39 H67 N O12 S, overall=23.81, db=0.00, mfg=47.62 ] C39 H67 N O12 S - 773.4395 0.888875 23.81 (772.435, 5427.91)(773.4338, 4914.85)(774.433, 6160.46)(832.4448, 4738.2)(818.4366, 5525.13) FindByMolecularFeature C39 H67 N O12 S 8
C4 H Cl N O3 S2 [ C4 H Cl N O3 S2, overall=47.57, db=0.00, mfg=95.14 ] C4 H Cl N O3 S2 + 209.9082 0.88675004 47.57 (232.8977, 71288.48)(233.9016, 1723.56)(234.895, 27889.62)(420.8197, 4229.47) FindByMolecularFeature C4 H Cl N O3 S2 8
C4 H N O4 S [ C4 H N O4 S, overall=23.73, db=0.00, mfg=47.46 ] C4 H N O4 S + 158.9629 0.83699995 23.73 (141.9595, 17628.86)(159.9706, 3162.49)(176.9983, 2089.07) FindByMolecularFeature C4 H N O4 S 8
C4 H5 N O [ C4 H5 N O, overall=23.78, db=0.00, mfg=47.56 ] C4 H5 N O + 83.0372 0.92674994 23.78 (84.0443, 8349.17)(101.0707, 3533.49)(184.1087, 9292.6)(167.0798, 5542.56) FindByMolecularFeature C4 H5 N O 8
C4 H7 Cl3 N2 O4 S4 [ C4 H7 Cl3 N2 O4 S4, overall=23.81, db=0.00, mfg=47.61 ] C4 H7 Cl3 N2 O4 S4 + 379.835 0.88825005 23.81 (402.8247, 34824.39)(782.6545, 6091.14) FindByMolecularFeature C4 H7 Cl3 N2 O4 S4 8
C40 H74 Cl3 N2 O5 S5 [ C40 H74 Cl3 N2 O5 S5, overall=35.82, db=0.00, mfg=71.65 ] C40 H74 Cl3 N2 O5 S5 - 927.3254 0.8909999 35.82 (926.3182, 4005.38)(927.3178, 2238.2)(928.3167, 4325.39)(929.3256, 2030.96)(930.3172, 3562.88)(931.3188, 1497.07)(932.3196, 2612.16) FindByMolecularFeature C40 H74 Cl3 N2 O5 S5 8
C41 H81 O7 S2 [ C41 H81 O7 S2, overall=23.81, db=0.00, mfg=47.62 ] C41 H81 O7 S2 + 749.5438 0.90387493 23.81 (772.5316, 26099.54)(767.5772, 19684.01)(768.5932, 5638.13)(769.5751, 15498.59) FindByMolecularFeature C41 H81 O7 S2 8
C42 H78 Cl N5 S2 [ C42 H78 Cl N5 S2, overall=23.81, db=0.00, mfg=47.62 ] C42 H78 Cl N5 S2 + 751.5412 0.90337497 23.81 (774.5296, 20795.87)(769.5726, 21318.49) FindByMolecularFeature C42 H78 Cl N5 S2 8
C43 H85 N3 O3 S2 [ C43 H85 N3 O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C43 H85 N3 O3 S2 + 755.6048 0.903625 23.81 (778.595, 8911.28)(779.617, 2435.06)(780.5947, 7081.95)(773.6371, 6335.42) FindByMolecularFeature C43 H85 N3 O3 S2 8
C47 H100 N4 O2 [ C47 H100 N4 O2, overall=18.58, db=0.00, mfg=37.16 ] C47 H100 N4 O2 + 752.7906 6.6203747 18.58 (753.7979, 30473.4)(754.8004, 11591.93) FindByMolecularFeature C47 H100 N4 O2 8
C47 H27 Cl N2 S [ C47 H27 Cl N2 S, overall=41.09, db=0.00, mfg=82.18 ] C47 H27 Cl N2 S + 686.1599 13.3811245 41.09 (709.1516, 2210.48)(710.1495, 1580.63)(704.1935, 6841.44)(705.193, 4366.8)(706.1908, 4044.33)(707.1895, 1387.97) FindByMolecularFeature C47 H27 Cl N2 S 8
C49 H57 N4 O4 S2 [ C49 H57 N4 O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C49 H57 N4 O4 S2 - 829.3761 0.8918751 23.81 (828.3688, 17583.89)(829.3877, 2407.87)(830.3702, 11083.83)(831.3916, 2742.63)(832.3759, 5328.26)(874.3803, 2055.1) FindByMolecularFeature C49 H57 N4 O4 S2 8
C5 H6 O [ C5 H6 O, overall=23.80, db=0.00, mfg=47.59 ] C5 H6 O + 82.0418 1.2292501 23.8 (83.0492, 16497.72)(100.0758, 217722.05)(182.1177, 1286.8) FindByMolecularFeature C5 H6 O 8
C5 H8 N5 O [ C5 H8 N5 O, overall=22.58, db=0.00, mfg=45.15 ] C5 H8 N5 O + 154.0724 0.87624997 22.58 (177.0612, 20101.58)(155.0795, 7552.84) FindByMolecularFeature C5 H8 N5 O 8
C52 H102 N5 [ C52 H102 N5, overall=26.77, db=0.00, mfg=53.55 ] C52 H102 N5 + 796.8166 6.704875 26.77 (797.8239, 12410.53)(798.8272, 5211.9) FindByMolecularFeature C52 H102 N5 8
C52 H96 O S3 [ C52 H96 O S3, overall=39.29, db=0.00, mfg=78.58 ] C52 H96 O S3 - 832.662 13.721251 39.29 (831.6512, 1044.75)(832.6556, 793.79)(877.6612, 3519.7)(878.6635, 2346.22)(879.6633, 1916.61)(880.6596, 311.3) FindByMolecularFeature C52 H96 O S3 8
C6 H12 O3 S [ C6 H12 O3 S, overall=39.04, db=0.00, mfg=78.07 ] C6 H12 O3 S + 164.0512 3.36825 39.04 (147.0478, 18355.56)(187.0405, 5712.99)(165.0584, 66750.51)(166.0686, 5330.86)(167.06, 4175.52) FindByMolecularFeature C6 H12 O3 S 8
C6 H3 Cl3 O9 S [ C6 H3 Cl3 O9 S, overall=44.35, db=0.00, mfg=88.69 ] C6 H3 Cl3 O9 S - 355.8551 0.8797501 44.35 (710.7085, 2360.39)(770.7184, 3423.85)(354.8481, 29246.03)(355.849, 1494.41)(356.8451, 27008.36)(357.8484, 1171.78)(358.8425, 10597.27) FindByMolecularFeature C6 H3 Cl3 O9 S 8
C6 N S [ C6 N S, overall=36.30, db=0.00, mfg=72.59 ] C6 N S + 117.9729 0.836875 36.3 (140.962, 45722.25)(141.9593, 10729.01)(142.9615, 1448.98)(253.983, 28130.93)(254.9843, 6748.18)(255.9792, 5540.01) FindByMolecularFeature C6 N S 8
C7 H16 N2 +0.82062495 [ C7 H16 N2, overall=43.17, db=0.00, mfg=86.34 ] C7 H16 N2 +0.82062495 + 128.1317 0.82062495 43.17 (129.1386, 13960.82)(146.1656, 255635.56)(147.1687, 21254.49) FindByMolecularFeature C7 H16 N2 8
C8 H4 O S5 [ C8 H4 O S5, overall=37.88, db=0.00, mfg=75.75 ] C8 H4 O S5 - 275.8878 0.90949994 37.88 (550.7683, 3813.36)(551.7668, 1501.86)(552.7672, 1811.9)(274.8804, 14221.56)(275.8796, 2718.97)(276.8778, 2714.2) FindByMolecularFeature C8 H4 O S5 8
C9 Cl2 O8 S5 [ C9 Cl2 O8 S5, overall=23.78, db=0.00, mfg=47.57 ] C9 Cl2 O8 S5 + 465.759 0.89237493 23.78 (448.7565, 15472.78)(466.7645, 7565.51) FindByMolecularFeature C9 Cl2 O8 S5 8
C9 H Cl N O3 S2 [ C9 H Cl N O3 S2, overall=40.20, db=0.00, mfg=80.39 ] C9 H Cl N O3 S2 - 269.9082 0.910125 40.2 (268.9007, 11015.7)(269.9004, 1751.98)(270.8982, 4119.9) FindByMolecularFeature C9 H Cl N O3 S2 8
C9 H13 N O4 [ C9 H13 N O4, overall=36.62, db=0.00, mfg=73.24 ] C9 H13 N O4 - 199.0841 3.3905 36.62 (198.0768, 7251.04)(199.0784, 1163.36)(258.0978, 1708.0) FindByMolecularFeature C9 H13 N O4 8
C9 H21 N O3 [ C9 H21 N O3, overall=41.79, db=0.00, mfg=83.59 ] C9 H21 N O3 + 191.1528 1.60625 41.79 (214.1442, 2870.55)(192.1603, 22531.92)(193.1631, 2142.15) FindByMolecularFeature C9 H21 N O3 8
Callytriol C Callytriol C [ C23 H24 O3, overall=80.12, db=80.12, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C + 370.1556 10.934375 80.12 C17005 (371.163, 5962.35)(372.166, 1469.1) FindByMolecularFeature C23 H24 O3 8
Callytriol C -11.043875 Callytriol C [ C23 H24 O3, overall=81.81, db=81.81, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C -11.043875 - 394.1775 11.043875 81.81 C17005 (393.1702, 4248.19)(394.1736, 1025.46) FindByMolecularFeature C23 H24 O3 8
CAY10401 CAY10401 [ C24 H34 N2 O2, overall=53.65, db=53.65, CAS ID=288862-89-5, METLIN ID=63081 ] 288862-89-5 CAY10401 - 428.2676 9.708125 53.65 (427.2603, 23897.27)(428.2636, 6565.4)(429.2588, 8059.06)(430.2606, 2290.78) FindByMolecularFeature C24 H34 N2 O2 8
CAY10594 -7.84875 CAY10594 [ C26 H28 N4 O2, overall=92.26, db=92.26, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -7.84875 - 428.2219 7.84875 92.26 (427.2144, 12122.34)(428.2174, 3327.51)(429.2187, 1107.05) FindByMolecularFeature C26 H28 N4 O2 8
Chenodeoxycholic acid 3-sulfate -7.5486245 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=95.83, db=95.83, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -7.5486245 - 472.2478 7.5486245 95.83 (471.2409, 146577.69)(472.2441, 41206.04)(473.2434, 12652.83)(474.2435, 2458.46) FindByMolecularFeature C24 H40 O7 S 8 LMST05020024
cis-Zeatin cis-Zeatin [ C10 H13 N5 O, overall=94.35, db=94.35, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin + 219.1128 1.7256249 94.35 C15545 (220.12, 43172.33)(221.1227, 6144.39)(222.1142, 905.76) FindByMolecularFeature C10 H13 N5 O 8
cis-Zeatin +2.58825 cis-Zeatin [ C10 H13 N5 O, overall=97.97, db=97.97, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +2.58825 + 219.1125 2.58825 97.97 C15545 (220.1194, 91956.25)(221.1226, 11397.92)(222.1152, 1161.14) FindByMolecularFeature C10 H13 N5 O 8
Crotanecine +1.398 Crotanecine [ C8 H13 N O3, overall=58.02, db=58.02, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ] 5096-50-4 Crotanecine +1.398 + 171.091 1.398 58.02 C10284 (365.1714, 1822.4)(172.099, 15378.39)(173.0954, 807.04)(189.1255, 13936.18)(343.1847, 3628.43) FindByMolecularFeature C8 H13 N O3 8
cyclandelate cyclandelate [ C17 H24 O3, overall=79.39, db=79.39, CAS ID=456-59-7, METLIN ID=3970 ] 456-59-7 cyclandelate - 276.1721 9.452499 79.39 (275.1648, 3835.87)(276.1682, 916.98) FindByMolecularFeature C17 H24 O3 8
Cymarin Cymarin [ C30 H44 O9, overall=86.65, db=86.65, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ] 508-77-0 Cymarin - 608.3195 7.3662496 86.65 C08859 (607.3124, 3956.02)(608.3156, 1605.0)(609.3208, 687.09) FindByMolecularFeature C30 H44 O9 8
Cymather aldehyde methyl ester +5.4361253 Cymather aldehyde methyl ester [ C12 H18 O3, overall=92.19, db=92.19, METLIN ID=65405 ] Cymather aldehyde methyl ester +5.4361253 + 210.1261 5.4361253 92.19 (193.1246, 1768.48)(211.1334, 55673.51)(212.1352, 9298.25)(213.1427, 893.8) FindByMolecularFeature C12 H18 O3 8
Cypendazole Cypendazole [ C16 H19 N5 O3, overall=80.34, db=80.34, CAS ID=28559-00-4, KEGG ID=C18917, METLIN ID=72678 ] 28559-00-4 Cypendazole + 329.1476 3.0426247 80.34 C18917 (330.1549, 17179.05)(331.1577, 3727.95) FindByMolecularFeature C16 H19 N5 O3 8
Cyromazine Cyromazine [ C6 H10 N6, overall=45.57, db=45.57, CAS ID=66215-27-8, KEGG ID=C14147, METLIN ID=69834 ] 66215-27-8 Cyromazine + 188.0803 1.336125 45.57 C14147 (211.0701, 4295.11)(399.1549, 1591.99)(189.0853, 17816.24)(377.1753, 1600.63) FindByMolecularFeature C6 H10 N6 8
Decoside Decoside [ C30 H42 O9, overall=59.81, db=59.81, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside - 606.3037 7.2454996 59.81 C08860 (605.2967, 3214.42)(606.2992, 1634.69)(607.3114, 1166.72) FindByMolecularFeature C30 H42 O9 8
Deoxyguanidinoproclavaminic acid Deoxyguanidinoproclavaminic acid [ C9 H16 N4 O3, overall=95.30, db=95.30, CAS ID=, KEGG ID=C06656, METLIN ID=64561 ] Deoxyguanidinoproclavaminic acid + 228.1228 1.136625 95.3 C06656 (251.1133, 1631.24)(229.1301, 49534.88)(230.1332, 5993.25)(231.133, 1906.4) FindByMolecularFeature C9 H16 N4 O3 8
Desflurane Desflurane [ C3 H2 F6 O, overall=88.55, db=88.55, CAS ID=57041-67-5, KEGG ID=C07519, METLIN ID=66668 ] 57041-67-5 Desflurane + 185.028 0.818125 88.55 C07519 (186.0353, 62139.44)(187.0384, 5673.75)(188.0403, 1132.85) FindByMolecularFeature C3 H2 F6 O 8
D-Fructofuranose 1,2':2,3'-dianhydride D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=89.04, db=89.04, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride + 324.1061 1.0825001 89.04 C04420 (347.0951, 70912.27)(348.0987, 10191.79)(349.1073, 4333.49)(671.2008, 2744.38)(325.1159, 2224.52)(342.1401, 11427.28)(343.1353, 2130.55) FindByMolecularFeature C12 H20 O10 8
D-Fructofuranose 1,2':2,3'-dianhydride +1.1516249 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=91.92, db=91.92, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride +1.1516249 + 324.106 1.1516249 91.92 C04420 (347.0953, 74554.78)(348.099, 10865.33)(349.107, 3739.43)(671.2008, 1565.06)(342.1398, 13923.11)(343.1389, 1805.25)(344.1483, 1857.01) FindByMolecularFeature C12 H20 O10 8
Diacetyl Diacetyl [ C4 H6 O2, overall=87.59, db=87.59, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ] 431-03-8 Diacetyl + 86.0368 0.99075 87.59 C00741 (87.044, 20605.74)(104.0707, 161364.98)(105.074, 8939.85)(190.1097, 9732.61)(191.1059, 2775.08) FindByMolecularFeature C4 H6 O2 8 HMDB03407
Dibutyl succinate -8.121 Dibutyl succinate [ C12 H22 O4, overall=86.36, db=86.36, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate -8.121 - 230.1514 8.121 86.36 C19143 (229.1443, 20515.96)(230.1476, 2454.74) FindByMolecularFeature C12 H22 O4 8
Diethylene glycol +6.4227505 Diethylene glycol [ C4 H10 O3, overall=47.50, db=47.50, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +6.4227505 + 106.0634 6.4227505 47.5 C14689 (89.0598, 5412.74)(107.0704, 11971.08) FindByMolecularFeature C4 H10 O3 8
Dimethoxane Dimethoxane [ C8 H14 O4, overall=45.26, db=45.26, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ] 828-00-2 Dimethoxane + 174.0903 5.4625 45.26 C19402 (157.0872, 2536.45)(197.0791, 8243.07)(175.0972, 4402.12)(192.1253, 4928.97) FindByMolecularFeature C8 H14 O4 8
Dinoflagellate luciferin +8.8846245 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=34.38, db=34.38, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +8.8846245 + 588.2948 8.8846245 34.38 C19704 (611.284, 2323.53)(589.302, 6023.68)(590.3058, 2678.26)(591.3173, 7009.82)(592.3219, 1924.94) FindByMolecularFeature C33 H40 N4 O6 8
DL-8-hydroxy stearic acid DL-8-hydroxy stearic acid [ C18 H36 O3, overall=45.40, db=45.40, Lipid ID=LMFA01050060, METLIN ID=35438 ] DL-8-hydroxy stearic acid - 300.2653 13.411626 45.4 (659.5456, 1463.15)(660.5493, 821.69)(299.2579, 1380.72)(281.2478, 3041.54) FindByMolecularFeature C18 H36 O3 8 LMFA01050060
dolichyl D-xylosyl phosphates dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=52.07, db=52.07, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ] dolichyl D-xylosyl phosphates + 572.3519 12.336375 52.07 C01191 (573.3598, 9622.1)(574.3622, 2911.42) FindByMolecularFeature C30 H53 O8 P 8 LMPR03080011
D-Phe-Pro-Arg-CH2Cl +6.48 D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=67.30, db=67.30, KEGG ID=C02828, METLIN ID=65847 ] D-Phe-Pro-Arg-CH2Cl +6.48 + 467.2415 6.48 67.3 C02828 (468.2488, 28068.31)(469.2524, 8264.5)(470.2538, 1017.64) FindByMolecularFeature C21 H31 Cl N6 O3 8
Echitovenine +7.57075 Echitovenine [ C23 H28 N2 O4, overall=82.91, db=82.91, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ] Echitovenine +7.57075 + 396.2052 7.57075 82.91 C11784 (419.1948, 7674.87)(420.1989, 2189.34)(397.2123, 13256.57)(398.2157, 3527.49) FindByMolecularFeature C23 H28 N2 O4 8
Enicoflavine Enicoflavine [ C10 H13 N O4, overall=81.41, db=81.41, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine + 189.102 1.39725 81.41 C09946 (172.1002, 9148.94)(212.0929, 167944.34)(213.0959, 19569.75)(190.1086, 27635.7)(191.1117, 3599.65)(192.1002, 1394.45) FindByMolecularFeature C10 H13 N O4 8
Enicoflavine +1.4085001 Enicoflavine [ C10 H13 N O4, overall=70.87, db=70.87, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine +1.4085001 + 211.0867 1.4085001 70.87 C09946 (212.093, 43830.46)(213.0944, 7321.78)(229.12, 26440.89)(230.1183, 10034.94) FindByMolecularFeature C10 H13 N O4 8
ent-Corey PG-Lactone Diol +4.969375 ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=98.51, db=98.51, METLIN ID=64780 ] ent-Corey PG-Lactone Diol +4.969375 + 268.168 4.969375 98.51 (251.1626, 2447.76)(269.1753, 104394.8)(270.1786, 18149.82)(271.1803, 3121.45) FindByMolecularFeature C15 H24 O4 8
Ergoline-8-methanol, 10-methoxy-, (8b)- -6.6074996 Ergoline-8-methanol, 10-methoxy-, (8b)- [ C16 H20 N2 O2, overall=95.14, db=95.14, CAS ID=105115-78-4, METLIN ID=1516 ] 105115-78-4 Ergoline-8-methanol, 10-methoxy-, (8b)- -6.6074996 - 318.1569 6.6074996 95.14 (317.1495, 31294.67)(318.1533, 6261.07)(319.1559, 1011.17) FindByMolecularFeature C16 H20 N2 O2 8
Euxanthone Euxanthone [ C13 H8 O4, overall=78.53, db=78.53, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ] 529-61-3 Euxanthone + 246.052 0.95137495 78.53 C10061 (229.0487, 38951.57)(230.0526, 3781.08)(247.0603, 24777.65)(248.0644, 2155.25) FindByMolecularFeature C13 H8 O4 8
Fagomine +1.157125 Fagomine [ C6 H13 N O3, overall=85.73, db=85.73, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +1.157125 + 147.0899 1.157125 85.73 C10144 (148.0972, 31856.6)(149.1, 2815.08) FindByMolecularFeature C6 H13 N O3 8
Fagomine +1.336625 Fagomine [ C6 H13 N O3, overall=72.65, db=72.65, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +1.336625 + 147.0906 1.336625 72.65 C10144 (130.0862, 835.99)(170.0819, 2391.77)(317.1738, 3076.77)(148.0971, 15140.0)(149.1007, 2215.4) FindByMolecularFeature C6 H13 N O3 8
Fampridine +1.393625 Fampridine [ C5 H6 N2, overall=47.39, db=47.39, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 Fampridine +1.393625 + 94.0522 1.393625 47.39 C13728 (95.0602, 4872.22)(112.0869, 3713.33)(206.1365, 4082.41) FindByMolecularFeature C5 H6 N2 8
Gabaculine +1.25225 Gabaculine [ C7 H9 N O2, overall=83.29, db=83.29, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +1.25225 + 139.0639 1.25225 83.29 C12110 (140.0712, 45694.85)(141.0733, 4415.75)(157.0975, 10103.23)(158.0942, 2390.72) FindByMolecularFeature C7 H9 N O2 8
Gentamicin X2 -9.70325 Gentamicin X2 [ C19 H38 N4 O10, overall=66.58, db=66.58, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 -9.70325 - 528.2655 9.70325 66.58 C17702 (527.2582, 7239.22)(528.2622, 2301.64) FindByMolecularFeature C19 H38 N4 O10 8
Heptaminol Heptaminol [ C8 H19 N O, overall=99.90, db=99.90, CAS ID=543-15-7, METLIN ID=44338 ] 543-15-7 Heptaminol + 145.147 1.398125 99.9 (146.154, 171539.69)(147.1573, 16112.65)(148.1594, 1564.63) FindByMolecularFeature C8 H19 N O 8
Heritonin Heritonin [ C16 H18 O3, overall=34.30, db=34.30, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ] 123914-48-7 Heritonin + 258.1241 1.391 34.3 C09936 (241.1234, 4571.31)(281.116, 4819.92)(259.1318, 16244.08)(260.1261, 4589.9)(276.1543, 8341.4)(277.1536, 1945.12) FindByMolecularFeature C16 H18 O3 8
Hexanoylglycine +4.1555 Hexanoylglycine [ C8 H15 N O3, overall=84.94, db=84.94, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +4.1555 + 173.1057 4.1555 84.94 (156.1026, 4061.94)(196.0962, 5637.13)(369.2012, 1927.03)(174.1129, 46174.97)(175.1163, 5252.73) FindByMolecularFeature C8 H15 N O3 8 HMDB00701
Isoguanosine Isoguanosine [ C10 H13 N5 O5, overall=96.52, db=96.52, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ] 1818-71-9 Isoguanosine + 283.0923 2.988125 96.52 C08432 (306.0816, 10417.3)(307.0837, 1599.89)(284.0996, 78328.59)(285.1027, 8760.33)(286.105, 1586.81) FindByMolecularFeature C10 H13 N5 O5 8
I-Urobilin +11.986751 I-Urobilin [ C33 H42 N4 O6, overall=98.11, db=98.11, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +11.986751 + 590.3106 11.986751 98.11 C05794 (613.2992, 5488.48)(614.3023, 2093.5)(591.3179, 39195.09)(592.3216, 15792.8)(593.3244, 3631.83) FindByMolecularFeature C33 H42 N4 O6 8 HMDB04160
I-Urobilin +9.242 I-Urobilin [ C33 H42 N4 O6, overall=72.14, db=72.14, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +9.242 + 590.3106 9.242 72.14 C05794 (613.3015, 5256.72)(614.3048, 2912.18)(591.3174, 47940.69)(592.321, 19895.69) FindByMolecularFeature C33 H42 N4 O6 8 HMDB04160
Kuhlmanniquinol Kuhlmanniquinol [ C18 H20 O5, overall=90.41, db=90.41, Lipid ID=LMPK12100071, METLIN ID=48431 ] Kuhlmanniquinol - 316.1302 5.975375 90.41 (315.1229, 13311.25)(316.1258, 2979.96)(317.1274, 939.72) FindByMolecularFeature C18 H20 O5 8 LMPK12100071
L-Homotyrosine +1.6335 L-Homotyrosine [ C10 H13 N O3, overall=69.04, db=69.04, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +1.6335 + 195.0909 1.6335 69.04 C18622 (413.169, 1155.68)(196.0981, 7528.09)(197.1002, 1360.92)(213.1275, 4658.02)(391.1869, 1501.56) FindByMolecularFeature C10 H13 N O3 8
L-prolyl-L-proline +3.5625 L-prolyl-L-proline [ C10 H16 N2 O3, overall=83.88, db=83.88, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline +3.5625 + 212.1167 3.5625 83.88 (235.1054, 4010.38)(213.1241, 26130.1)(214.1261, 3058.0) FindByMolecularFeature C10 H16 N2 O3 8 HMDB11180
LY255283 +13.442374 LY255283 [ C19 H28 N4 O3, overall=55.47, db=55.47, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +13.442374 + 377.2446 13.442374 55.47 (360.2393, 2711.28)(361.2392, 1206.82)(378.2512, 3652.68)(379.2521, 1777.68) FindByMolecularFeature C19 H28 N4 O3 8
Lys Lys Trp -10.5895 Lys Lys Trp [ C23 H36 N6 O4, overall=96.16, db=96.16, METLIN ID=23569 ] Lys Lys Trp -10.5895 - 460.2784 10.5895 96.16 (459.2712, 33196.6)(460.2746, 9141.94)(461.2787, 1760.91) FindByMolecularFeature C23 H36 N6 O4 8
Lysine Lysine [ C6 H14 N2 O2, overall=86.72, db=86.72, KEGG ID=C16440, METLIN ID=71200 ] Lysine - 146.1055 0.86875 86.72 C16440 (145.0982, 39397.71)(146.102, 2706.02) FindByMolecularFeature C6 H14 N2 O2 8
Mandelonitrile Mandelonitrile [ C8 H7 N O, overall=87.60, db=87.60, CAS ID=532-28-5, KEGG ID=C00561, METLIN ID=63621 ] 532-28-5 Mandelonitrile + 133.0528 5.639 87.6 C00561 (156.0419, 1816.81)(134.0602, 134809.95)(135.0636, 12353.41) FindByMolecularFeature C8 H7 N O 8
Mephenesin -5.374875 Mephenesin [ C10 H14 O3, overall=98.63, db=98.63, CAS ID=59-47-2, METLIN ID=43479 ] 59-47-2 Mephenesin -5.374875 - 182.0938 5.374875 98.63 (181.0868, 7357.57)(182.0898, 1106.43)(241.1077, 104926.51)(242.1109, 14592.22)(243.116, 2125.05) FindByMolecularFeature C10 H14 O3 8
Mesobilirubinogen +9.100875 Mesobilirubinogen [ C33 H44 N4 O6, overall=45.52, db=45.52, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +9.100875 + 592.3258 9.100875 45.52 C05790 (615.3159, 120429.37)(616.3188, 47544.61)(617.3303, 64576.29)(618.3342, 23016.41)(619.3368, 5504.65)(1207.6377, 8872.4)(1208.641, 6994.98)(1209.6427, 3763.13)(1210.6412, 1570.51)(593.334, 204070.22)(594.3371, 77208.2)(595.3484, 101291.66)(596.3519, 35815.05)(597.3552, 7075.82)(598.3579, 1108.01) FindByMolecularFeature C33 H44 N4 O6 8 HMDB01898
Meteloidine Meteloidine [ C13 H21 N O4, overall=84.35, db=84.35, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ] 526-13-6 Meteloidine + 272.1742 3.4929998 84.35 C10861 (273.1816, 37943.47)(274.1843, 6146.44) FindByMolecularFeature C13 H21 N O4 8
MG(16:1(9Z)/0:0/0:0) -12.7560005 MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=76.77, db=76.77, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) -12.7560005 - 328.2602 12.7560005 76.77 (327.2533, 4142.34)(328.2569, 1108.44) FindByMolecularFeature C19 H36 O4 8 HMDB11565
Microlenin -7.8615 Microlenin [ C29 H34 O7, overall=89.07, db=89.07, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -7.8615 - 494.2298 7.8615 89.07 C09510 (987.4568, 816.25)(493.2225, 25129.81)(494.2258, 6741.4)(495.2256, 2265.07) FindByMolecularFeature C29 H34 O7 8
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.1861258 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=74.26, db=74.26, Lipid ID=LMFA08020053, METLIN ID=36721 ] N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.1861258 + 469.2658 6.1861258 74.26 (487.2996, 124789.43)(488.3019, 20509.02)(489.3019, 1580.34)(956.5615, 9721.71)(957.5667, 4259.94)(958.5691, 1578.49) FindByMolecularFeature C28 H42 N2 O3 S 8 LMFA08020053
N-(2,3-Dihydroxybenzoyl)-L-serine N-(2,3-Dihydroxybenzoyl)-L-serine [ C10 H11 N O6, overall=77.38, db=77.38, CAS ID=7724-78-9, KEGG ID=C04204, METLIN ID=66135 ] 7724-78-9 N-(2,3-Dihydroxybenzoyl)-L-serine - 241.0585 3.488625 77.38 C04204 (240.0508, 16629.2)(241.0584, 1794.33) FindByMolecularFeature C10 H11 N O6 8
N(alpha)-gamma-L-Glutamylhistamine N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=84.94, db=84.94, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine + 240.1217 1.40625 84.94 C04138 (263.1116, 14042.54)(264.1133, 2633.64)(265.116, 6231.72)(241.1291, 166511.11)(242.1329, 19665.68) FindByMolecularFeature C10 H16 N4 O3 8
N?-Acetyl-L-arginine N?-Acetyl-L-arginine [ C8 H16 N4 O3, overall=44.91, db=44.91, CAS ID=155-84-0, METLIN ID=58241, HMP ID=HMDB04620 ] 155-84-0 N?-Acetyl-L-arginine + 216.1229 1.386125 44.91 (217.1308, 40094.63)(218.1424, 8983.27)(219.1349, 31065.25) FindByMolecularFeature C8 H16 N4 O3 8 HMDB04620
N1,N12-Diacetylspermine +1.23 N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=98.44, db=98.44, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ] 61345-83-3 N1,N12-Diacetylspermine +1.23 + 286.2375 1.23 98.44 C03413 (287.2448, 236742.2)(288.2477, 41046.89)(289.25, 4073.39) FindByMolecularFeature C14 H30 N4 O2 8 HMDB02172
N-Acetyl-D-quinovosamine +1.303875 N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=83.93, db=83.93, KEGG ID=C15481, METLIN ID=70939 ] N-Acetyl-D-quinovosamine +1.303875 + 205.0965 1.303875 83.93 C15481 (228.0867, 4523.27)(206.1028, 33919.51)(207.1056, 3997.46) FindByMolecularFeature C8 H15 N O5 8
N-Hydroxy-L-phenylalanine N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=58.25, db=58.25, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine + 181.0752 1.31625 58.25 C19712 (182.0822, 23036.97)(183.0822, 4890.97)(199.1105, 3377.38)(380.1822, 1347.49)(363.1541, 1539.12) FindByMolecularFeature C9 H11 N O3 8
N-Methyl-L-alanine N-Methyl-L-alanine [ C4 H9 N O2, overall=86.64, db=86.64, CAS ID=3913-67-5, KEGG ID=C02721, METLIN ID=65818 ] 3913-67-5 N-Methyl-L-alanine - 103.0632 0.93900007 86.64 C02721 (102.0563, 22446.43)(103.0599, 1296.65) FindByMolecularFeature C4 H9 N O2 8
n-Pentadecylamine +10.276751 n-Pentadecylamine [ C15 H33 N, overall=69.72, db=69.72, CAS ID=2570-26-5, METLIN ID=34540 ] 2570-26-5 n-Pentadecylamine +10.276751 + 227.2616 10.276751 69.72 (228.2692, 9545.71)(229.2729, 2537.2) FindByMolecularFeature C15 H33 N 8
N-stearoyl glutamine N-stearoyl glutamine [ C23 H44 N2 O4, overall=79.52, db=79.52, Lipid ID=LMFA08020130, METLIN ID=75512 ] N-stearoyl glutamine + 429.3565 13.197624 79.52 (430.3638, 16353.98)(431.3687, 4559.43) FindByMolecularFeature C23 H44 N2 O4 8 LMFA08020130
Nupharidine Nupharidine [ C15 H23 N O2, overall=48.39, db=48.39, CAS ID=468-89-3, KEGG ID=C17463, METLIN ID=71708 ] 468-89-3 Nupharidine + 249.1711 8.781 48.39 C17463 (250.1784, 16285.26)(251.1783, 4006.38) FindByMolecularFeature C15 H23 N O2 8
Orthoform +1.400625 Orthoform [ C8 H9 N O3, overall=79.80, db=79.80, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform +1.400625 + 167.0589 1.400625 79.8 C14171 (168.0662, 30761.27)(169.0694, 3642.25)(170.0571, 2097.87)(185.0951, 6094.22)(352.154, 1885.32) FindByMolecularFeature C8 H9 N O3 8
Otonecine +5.5015006 Otonecine [ C9 H15 N O3, overall=77.65, db=77.65, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine +5.5015006 + 185.1066 5.5015006 77.65 C10356 (208.0972, 3988.56)(186.1133, 37197.95)(187.1182, 2783.84) FindByMolecularFeature C9 H15 N O3 8
p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid [ C13 H19 N O5 S, overall=46.05, db=46.05, CAS ID=28242-02-6, METLIN ID=2089 ] 28242-02-6 p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid - 301.0969 1.386375 46.05 (647.1957, 1765.75)(300.0885, 10457.63)(301.0921, 2828.08) FindByMolecularFeature C13 H19 N O5 S 8
PE(14:0/16:0) PE(14:0/16:0) [ C35 H70 N O8 P, overall=58.59, db=58.59, Lipid ID=LMGP02010302, METLIN ID=40699 ] PE(14:0/16:0) - 709.4905 0.89212507 58.59 (708.4832, 7660.85)(709.4841, 4659.24)(710.4814, 3448.33) FindByMolecularFeature C35 H70 N O8 P 8 LMGP02010302
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=81.69, db=81.69, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ] PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) + 781.4681 6.4386253 81.69 C00350 (782.4752, 19719.26)(783.4789, 6979.3)(784.4771, 1399.87) FindByMolecularFeature C43 H70 N O8 P 8 HMDB09393
Perindoprilat lactam A Perindoprilat lactam A [ C17 H26 N2 O4, overall=87.25, db=87.25, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A + 322.1891 6.467 87.25 (345.1787, 4816.65)(346.182, 1692.4)(323.1966, 24121.39)(324.2011, 5171.24)(325.1984, 1850.01) FindByMolecularFeature C17 H26 N2 O4 8
Petromyzonol Petromyzonol [ C24 H42 O4, overall=66.76, db=66.76, Lipid ID=LMST04010301, METLIN ID=84614 ] Petromyzonol + 411.3347 12.865001 66.76 (412.342, 4031.03)(413.3464, 1573.3) FindByMolecularFeature C24 H42 O4 8 LMST04010301
Phe Phe Ile -6.77925 Phe Phe Ile [ C24 H31 N3 O4, overall=73.52, db=73.52, METLIN ID=22412 ] Phe Phe Ile -6.77925 - 471.2355 6.77925 73.52 (470.2279, 7027.21)(471.231, 2048.4) FindByMolecularFeature C24 H31 N3 O4 8
PI(O-16:0/13:0) PI(O-16:0/13:0) [ C38 H75 O12 P, overall=46.96, db=46.96, Lipid ID=LMGP06020003, METLIN ID=80987 ] PI(O-16:0/13:0) + 754.4985 0.90275 46.96 (777.4881, 22682.76)(772.5319, 21263.53) FindByMolecularFeature C38 H75 O12 P 8 LMGP06020003
Prasterone sulfate Prasterone sulfate [ C19 H28 O5 S, overall=94.17, db=94.17, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ] 78590-17-7 Prasterone sulfate - 368.1644 7.3537498 94.17 C04555 (367.1571, 160657.44)(368.1603, 34382.11)(369.1579, 9571.71)(370.1601, 1730.12) FindByMolecularFeature C19 H28 O5 S 8 HMDB01032
Pro Ala Pro Ala [ C8 H14 N2 O3, overall=89.39, db=89.39, METLIN ID=23941 ] Pro Ala + 186.1012 1.623 89.39 (209.0907, 1535.78)(395.1874, 1165.97)(187.1085, 79775.83)(188.1124, 8306.42)(189.1203, 2094.04)(373.2096, 5125.6)(374.2043, 2354.88) FindByMolecularFeature C8 H14 N2 O3 8
Pro Ser Pro Pro Ser Pro [ C13 H21 N3 O5, overall=78.63, db=78.63, METLIN ID=23277 ] Pro Ser Pro + 299.1485 3.2493753 78.63 (322.1375, 4063.75)(300.1558, 12726.32)(301.1578, 2626.75) FindByMolecularFeature C13 H21 N3 O5 8
Propionylglycine Propionylglycine [ C5 H9 N O3, overall=84.92, db=84.92, CAS ID=21709-90-0, METLIN ID=5749, HMP ID=HMDB00783 ] 21709-90-0 Propionylglycine + 131.0582 0.9574999 84.92 (154.0481, 3367.58)(285.1107, 2420.82)(132.0656, 21211.38)(133.0674, 1590.37)(263.1238, 3373.06) FindByMolecularFeature C5 H9 N O3 8 HMDB00783
Proscillaridin A Proscillaridin A [ C30 H42 O8, overall=98.39, db=98.39, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A - 590.3086 6.8833747 98.39 C12816 (1179.6132, 6439.22)(1180.6155, 4482.33)(1181.6226, 2373.49)(589.3011, 53433.73)(590.3044, 18805.21)(591.3073, 4585.67) FindByMolecularFeature C30 H42 O8 8 LMST01130008
PS(19:0/0:0) +5.970375 PS(19:0/0:0) [ C25 H50 N O9 P, overall=83.58, db=83.58, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +5.970375 + 539.3241 5.970375 83.58 (540.3314, 187228.86)(541.3341, 38269.84)(542.3364, 2719.76) FindByMolecularFeature C25 H50 N O9 P 8 LMGP03050028
PS(19:1(9Z)/14:1(9Z)) PS(19:1(9Z)/14:1(9Z)) [ C39 H72 N O10 P, overall=46.44, db=46.44, Lipid ID=LMGP03010483, METLIN ID=78147 ] PS(19:1(9Z)/14:1(9Z)) + 767.4666 6.649 46.44 (768.4739, 22848.43)(769.4761, 8176.54) FindByMolecularFeature C39 H72 N O10 P 8 LMGP03010483
Pseudouridine Pseudouridine [ C9 H12 N2 O6, overall=78.25, db=78.25, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine + 244.07 1.7005 78.25 C02067 (267.0592, 10697.09)(268.0641, 1442.19)(245.0775, 8246.29) FindByMolecularFeature C9 H12 N2 O6 8 HMDB00767
Pseudouridine +1.33525 Pseudouridine [ C9 H12 N2 O6, overall=47.13, db=47.13, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine +1.33525 + 244.0702 1.33525 47.13 C02067 (267.0591, 9538.68)(245.0779, 5394.73) FindByMolecularFeature C9 H12 N2 O6 8 HMDB00767
Ptilosteroid A Ptilosteroid A [ C21 H34 O8 S, overall=93.02, db=93.02, Lipid ID=LMST02030212, METLIN ID=84302 ] Ptilosteroid A - 446.1958 6.8665004 93.02 (445.1887, 19899.23)(446.1919, 5190.22)(447.1907, 1586.08) FindByMolecularFeature C21 H34 O8 S 8 LMST02030212
Risperidone -7.6067495 Risperidone [ C23 H27 F N4 O2, overall=90.36, db=90.36, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.6067495 - 470.2322 7.6067495 90.36 C07238 (469.2249, 27645.57)(470.2278, 7738.17)(471.2282, 2574.4) FindByMolecularFeature C23 H27 F N4 O2 8 HMDB05020
Sarmentosin epoxide Sarmentosin epoxide [ C11 H17 N O8, overall=98.87, db=98.87, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ] 81907-02-0 Sarmentosin epoxide - 291.0948 1.377625 98.87 C08341 (581.1838, 1274.02)(582.1864, 753.27)(290.0876, 62284.18)(291.0907, 8057.33)(292.0933, 1433.22)(350.1061, 792.02) FindByMolecularFeature C11 H17 N O8 8
Sarracine Sarracine [ C18 H27 N O5, overall=42.78, db=42.78, CAS ID=2492-09-3, KEGG ID=C10383, METLIN ID=68293 ] 9/3/2492 Sarracine + 337.1905 10.408 42.78 C10383 (338.1979, 4890.31)(339.2032, 2050.58) FindByMolecularFeature C18 H27 N O5 8
Secobarbital +0.99249995 Secobarbital [ C12 H18 N2 O3, overall=96.08, db=96.08, CAS ID=, METLIN ID=43331 ] Secobarbital +0.99249995 + 238.1324 0.99249995 96.08 (239.1397, 67020.48)(240.143, 9763.96)(241.1416, 2285.52) FindByMolecularFeature C12 H18 N2 O3 8
Tabernamine Tabernamine [ C40 H48 N4 O2, overall=70.58, db=70.58, CAS ID=59626-92-5, KEGG ID=C09242, METLIN ID=67547 ] 59626-92-5 Tabernamine + 616.378 12.307375 70.58 C09242 (617.3853, 8042.81)(618.3884, 2826.23) FindByMolecularFeature C40 H48 N4 O2 8
Tafluprost Tafluprost [ C25 H34 F2 O5, overall=72.48, db=72.48, CAS ID=209860-87-7, METLIN ID=44903 ] 209860-87-7 Tafluprost + 469.2616 3.4277499 72.48 (470.2691, 83975.22)(471.272, 15415.02)(472.271, 4294.29) FindByMolecularFeature C25 H34 F2 O5 8
Taurine Taurine [ C2 H7 N O3 S, overall=63.21, db=63.21, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ] 107-35-7 Taurine + 125.0152 0.83625 63.21 C00245 (126.0226, 65093.09)(127.03, 3576.22) FindByMolecularFeature C2 H7 N O3 S 8 HMDB00251
Tauroursocholic acid +5.250375 Tauroursocholic acid [ C26 H45 N O7 S, overall=81.39, db=81.39, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +5.250375 + 515.2943 5.250375 81.39 (516.301, 28175.3)(517.3047, 7335.64)(518.308, 1722.9) FindByMolecularFeature C26 H45 N O7 S 8 LMST05040014
Tenovin-6 Tenovin-6 [ C25 H34 N4 O2 S, overall=82.63, db=82.63, CAS ID=1011557-82-6, METLIN ID=45456 ] 1011557-82-6 Tenovin-6 + 454.2417 4.908 82.63 (477.2297, 2097.68)(455.2485, 13225.34)(456.251, 3152.54)(472.2756, 245428.73)(473.2785, 54764.15)(474.2806, 11675.52)(475.2831, 1404.39) FindByMolecularFeature C25 H34 N4 O2 S 8
THA +9.728 THA [ C24 H36 O2, overall=99.55, db=99.55, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +9.728 + 374.2823 9.728 99.55 (357.2789, 47238.97)(358.2821, 13068.75)(359.2859, 2010.63)(375.2888, 24464.47)(376.2921, 6654.28) FindByMolecularFeature C24 H36 O2 8 LMFA01030822
Theaflavin-3-gallate Theaflavin-3-gallate [ C36 H28 O16, overall=44.53, db=44.53, CAS ID=28543-07-9, METLIN ID=58315, HMP ID=HMDB05786 ] 28543-07-9 Theaflavin-3-gallate + 738.1144 6.590125 44.53 (739.1217, 43048.27)(740.1251, 13799.05) FindByMolecularFeature C36 H28 O16 8 HMDB05786
Thr Leu +3.8046248 Thr Leu [ C10 H20 N2 O4, overall=96.57, db=96.57, METLIN ID=24000 ] Thr Leu +3.8046248 + 232.1432 3.8046248 96.57 (255.1347, 6990.34)(256.1336, 2479.36)(233.1505, 162949.6)(234.1534, 19429.84)(235.1541, 3117.12)(465.2913, 2945.33) FindByMolecularFeature C10 H20 N2 O4 8
Tigloidine Tigloidine [ C13 H21 N O2, overall=82.44, db=82.44, CAS ID=495-83-0, KEGG ID=C10868, METLIN ID=68642 ] 495-83-0 Tigloidine + 245.1383 3.5612497 82.44 C10868 (268.1283, 5590.11)(246.1474, 40329.27)(247.1499, 5215.0) FindByMolecularFeature C13 H21 N O2 8
trans,trans-Farnesyl phosphate trans,trans-Farnesyl phosphate [ C15 H27 O4 P, overall=72.23, db=72.23, KEGG ID=C20121, METLIN ID=73539 ] trans,trans-Farnesyl phosphate + 302.1654 5.57325 72.23 C20121 (320.1992, 3158.91)(622.3646, 8686.43)(623.3672, 2634.49) FindByMolecularFeature C15 H27 O4 P 8
trans-2-Phenylcyclopropanecarboxylic acid trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=85.45, db=85.45, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ] 939-90-2 trans-2-Phenylcyclopropanecarboxylic acid + 162.0686 8.25575 85.45 C15419 (163.0759, 11943.97)(164.0796, 1402.72) FindByMolecularFeature C10 H10 O2 8
Trichostatin A +8.564501 Trichostatin A [ C17 H22 N2 O3, overall=92.37, db=92.37, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +8.564501 + 302.1634 8.564501 92.37 (303.1707, 24455.06)(304.1743, 5341.75)(305.1759, 1804.47) FindByMolecularFeature C17 H22 N2 O3 8 LMPK01000055
Tyramine-O-sulfate Tyramine-O-sulfate [ C8 H11 N O4 S, overall=99.48, db=99.48, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ] 30223-92-8 Tyramine-O-sulfate - 217.0408 1.75325 99.48 (216.0336, 154752.77)(217.0365, 15248.86)(218.0317, 7020.47)(219.034, 584.9) FindByMolecularFeature C8 H11 N O4 S 8 HMDB06409
U-18666A U-18666A [ C25 H41 N O2, overall=52.59, db=52.59, CAS ID=3039-71-2, METLIN ID=45165 ] 3039-71-2 U-18666A + 387.3111 12.293875 52.59 (388.3179, 6676.3)(389.3193, 2078.04) FindByMolecularFeature C25 H41 N O2 8
Undecylprodigiosin +6.7068744 Undecylprodigiosin [ C25 H35 N3 O, overall=77.91, db=77.91, CAS ID=52340-48-4, KEGG ID=C12023, METLIN ID=69260 ] 52340-48-4 Undecylprodigiosin +6.7068744 + 415.2597 6.7068744 77.91 C12023 (416.2669, 5240.78)(417.2682, 1574.0) FindByMolecularFeature C25 H35 N3 O 8
Val Val -3.397125 Val Val [ C10 H20 N2 O3, overall=99.47, db=99.47, METLIN ID=23988 ] Val Val -3.397125 - 216.1472 3.397125 99.47 (215.14, 79889.36)(216.1433, 10315.26)(217.1466, 1086.28) FindByMolecularFeature C10 H20 N2 O3 8
Valeroyl Salicylate Valeroyl Salicylate [ C12 H14 O4, overall=47.13, db=47.13, CAS ID=64206-54-8, METLIN ID=43594 ] 64206-54-8 Valeroyl Salicylate + 122.0363 1.644125 47.13 (123.0443, 5394.2)(140.0691, 2517.44)(245.0781, 6808.58) FindByMolecularFeature C12 H14 O4 8
VPGPR Enterostatin VPGPR Enterostatin [ C23 H40 N8 O6, overall=59.01, db=59.01, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ] 144964-56-7 VPGPR Enterostatin + 541.3306 6.482875 59.01 (542.3378, 121711.92)(543.3403, 16096.09)(544.3332, 1164.09) FindByMolecularFeature C23 H40 N8 O6 8 HMDB03577
Zaprinast Zaprinast [ C13 H13 N5 O2, overall=75.63, db=75.63, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast + 271.1069 1.3501251 75.63 (272.1142, 32995.07)(273.1152, 7217.04)(289.1412, 9134.72) FindByMolecularFeature C13 H13 N5 O2 8
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.341857 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=92.62, db=92.62, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.341857 - 408.2857 7.341857 92.62 (407.2789, 20212.54)(408.2821, 6092.98)(409.2867, 1105.1)(453.2831, 1426.64) FindByMolecularFeature C24 H40 O5 7
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.754715 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=73.78, db=73.78, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.754715 - 408.2855 8.754715 73.78 (407.2784, 5427.08)(408.2822, 1243.45)(453.2834, 3878.48)(454.2875, 1372.41) FindByMolecularFeature C24 H40 O5 7
(3R)-3-isopropenyl-6-oxoheptanoic acid -6.5519996 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=84.57, db=84.57, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid -6.5519996 - 244.1307 6.5519996 84.57 C11405 (243.1236, 7938.24)(244.128, 924.53)(225.1134, 739.88) FindByMolecularFeature C10 H16 O3 7 LMFA01060179
?-Glutamyl-?-aminobutyraldehyde ?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=75.76, db=75.76, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ] ?-Glutamyl-?-aminobutyraldehyde + 216.1116 1.2621429 75.76 C15700 (239.104, 2743.55)(217.1189, 29407.05)(218.1226, 4836.19) FindByMolecularFeature C9 H16 N2 O4 7
1,1-Bis(4-hydroxyphenyl)ethane 1,1-Bis(4-hydroxyphenyl)ethane [ C14 H14 O2, overall=46.40, db=46.40, KEGG ID=C14349, METLIN ID=69984 ] 1,1-Bis(4-hydroxyphenyl)ethane + 214.0967 1.621 46.4 C14349 (197.0939, 6404.87)(237.0859, 7928.01)(215.1039, 14065.42)(216.1033, 2293.95) FindByMolecularFeature C14 H14 O2 7
1,2-Epoxypropane 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 + 58.0419 3.8104286 47.59 C15508 (81.0339, 1834.95)(59.0492, 5215.31)(117.0912, 4387.3) FindByMolecularFeature C3 H6 O 7
1,3,7-Trimethyluric acid 1,3,7-Trimethyluric acid [ C8 H10 N4 O3, overall=99.69, db=99.69, CAS ID=5415-44-1, KEGG ID=C16361, METLIN ID=58099, HMP ID=HMDB02123 ] 5415-44-1 1,3,7-Trimethyluric acid - 210.0752 4.123857 99.69 C16361 (209.0679, 177141.22)(210.0707, 17368.75)(211.0717, 2067.39) FindByMolecularFeature C8 H10 N4 O3 7 HMDB02123
1,5-Naphthalenediamine 1,5-Naphthalenediamine [ C10 H10 N2, overall=86.23, db=86.23, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ] 2243-62-1 1,5-Naphthalenediamine + 180.0654 3.6567142 86.23 C19463 (181.0727, 23234.65)(182.0781, 2890.44)(183.0707, 490.52) FindByMolecularFeature C10 H10 N2 7
1,5-Naphthalenediamine +3.9932857 1,5-Naphthalenediamine [ C10 H10 N2, overall=83.66, db=83.66, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ] 2243-62-1 1,5-Naphthalenediamine +3.9932857 + 180.0657 3.9932857 83.66 C19463 (181.073, 47712.72)(182.0771, 4954.91) FindByMolecularFeature C10 H10 N2 7
1,8-Diazacyclotetradecane-2,9-dione 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=96.93, db=96.93, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione + 243.1955 3.2611427 96.93 C04277 (244.2028, 164087.1)(245.2057, 24362.5)(246.2075, 2175.08) FindByMolecularFeature C12 H22 N2 O2 7
10,11-Dihydro-10,11-dihydroxyprotriptyline +9.169143 10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=68.10, db=68.10, CAS ID=29785-65-7, METLIN ID=2188 ] 29785-65-7 10,11-Dihydro-10,11-dihydroxyprotriptyline +9.169143 + 297.1715 9.169143 68.1 (617.3315, 122256.14)(618.3344, 45861.8)(619.3375, 10360.0)(620.3409, 936.08)(298.1788, 24472.98)(299.1805, 1934.12)(595.3492, 11071.71)(596.3513, 4071.91) FindByMolecularFeature C19 H23 N O2 7
100.0012@0.8364286 100.0012@0.8364286 + 100.0012 0.8364286 (82.9978, 15044.28)(83.9997, 2369.68)(101.0084, 21219.02)(102.0115, 5571.28) FindByMolecularFeature 7
1027.2628@0.8904285 1027.2628@0.8904285 - 1027.2628 0.8904285 (1026.2555, 5818.98)(1027.2544, 2142.14)(1028.2562, 7041.16)(1029.2512, 1949.63)(1030.2516, 6730.92)(1031.2505, 1520.07) FindByMolecularFeature 7
1035.2559@0.8902856 1035.2559@0.8902856 - 1035.2559 0.8902856 (1034.2487, 3556.64)(1035.2452, 1752.69)(1036.2493, 2784.46)(1037.247, 1963.97)(1038.2449, 3137.27)(1039.2423, 1423.97)(1040.2384, 3562.78) FindByMolecularFeature 7
11-Methyl-9Z,12-tridecadienyl acetate +10.480429 11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=85.91, db=85.91, Lipid ID=LMFA05000328, METLIN ID=46279 ] 11-Methyl-9Z,12-tridecadienyl acetate +10.480429 + 252.2093 10.480429 85.91 (253.2167, 17257.75)(254.22, 2996.84)(270.2418, 1861.34) FindByMolecularFeature C16 H28 O2 7 LMFA05000328
1220.8396@10.608857 1220.8396@10.608857 + 1220.8396 10.608857 (1243.8269, 2563.34)(1244.8323, 2290.48)(1245.8326, 1672.86)(1221.8472, 16510.81)(1222.8503, 13173.9)(1223.8542, 6261.68)(1224.8538, 1865.31) FindByMolecularFeature 7
13-Deoxytedanolide +10.31043 13-Deoxytedanolide [ C32 H50 O10, overall=73.54, db=73.54, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide +10.31043 + 611.3662 10.31043 73.54 C16861 (612.3737, 4027.84)(613.3781, 1449.53) FindByMolecularFeature C32 H50 O10 7
13-tetradecen-2,4-diyn-1-ol 13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=69.64, db=69.64, Lipid ID=LMFA05000016, METLIN ID=36473 ] 13-tetradecen-2,4-diyn-1-ol + 226.1322 1.3455714 69.64 (209.129, 3592.19)(227.1399, 7707.61)(228.1414, 1635.98) FindByMolecularFeature C14 H20 O 7 LMFA05000016
143.1113@1.6210002 143.1113@1.6210002 + 143.1113 1.6210002 (144.1172, 4001.35)(287.2297, 3310.03) FindByMolecularFeature 7
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=65.77, db=65.77, KEGG ID=C04731, METLIN ID=66251 ] 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide + 211.0962 1.2347143 65.77 C04731 (212.1035, 33880.89)(213.1081, 4868.59)(214.1093, 5918.93) FindByMolecularFeature C12 H15 N O 7
1-O-Methyl-myo-inositol +4.585714 1-O-Methyl-myo-inositol [ C7 H14 O6, overall=54.00, db=54.00, CAS ID=, KEGG ID=C03659, METLIN ID=63285 ] 1-O-Methyl-myo-inositol +4.585714 + 194.0814 4.585714 54 C03659 (195.0885, 31533.35)(196.0939, 4371.58)(197.0815, 11525.19)(198.0847, 2037.82)(199.0968, 3461.29) FindByMolecularFeature C7 H14 O6 7
2,3-Dinor-6,15-diketo-13,14-dihydro-20-carboxyl-PGF1a 2,3-Dinor-6,15-diketo-13,14-dihydro-20-carboxyl-PGF1a [ C18 H26 O8, overall=79.26, db=79.26, CAS ID=, METLIN ID=2562 ] 2,3-Dinor-6,15-diketo-13,14-dihydro-20-carboxyl-PGF1a + 392.1448 4.946857 79.26 (393.1513, 17800.38)(394.1542, 4125.51) FindByMolecularFeature C18 H26 O8 7
2,3-Dinor-6-keto-prostaglandin F1 a 2,3-Dinor-6-keto-prostaglandin F1 a [ C18 H30 O6, overall=65.96, db=65.96, METLIN ID=58112, HMP ID=HMDB02277 ] 2,3-Dinor-6-keto-prostaglandin F1 a + 342.205 10.627428 65.96 (365.1949, 2539.74)(360.2377, 6088.0)(361.2426, 1931.88) FindByMolecularFeature C18 H30 O6 7 HMDB02277
2,5-Dichloro-4-oxohex-2-enedioate +0.8791429 2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=58.10, db=58.10, KEGG ID=C12835, METLIN ID=69492 ] 2,5-Dichloro-4-oxohex-2-enedioate +0.8791429 + 203.9632 0.8791429 58.1 C12835 (226.9526, 671380.1)(227.9559, 24627.63)(228.9566, 8482.95)(430.9137, 39409.14)(431.9161, 2814.34) FindByMolecularFeature C6 H4 Cl2 O5 7
20-Dihydrodexamethasone 20-Dihydrodexamethasone [ C22 H31 F O5, overall=90.09, db=90.09, CAS ID=55879-48-6, METLIN ID=614 ] 55879-48-6 20-Dihydrodexamethasone - 454.2374 8.645143 90.09 (453.23, 15118.53)(454.2323, 3717.24)(455.2323, 1315.04) FindByMolecularFeature C22 H31 F O5 7
2-Amino-5-oxohexanoate +3.2054286 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=47.30, db=47.30, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +3.2054286 + 145.0745 3.2054286 47.3 C05825 (128.0708, 5138.67)(168.065, 2085.27)(146.0814, 5514.28) FindByMolecularFeature C6 H11 N O3 7
2-amino-tetradecanoic acid +10.649285 2-amino-tetradecanoic acid [ C14 H29 N O2, overall=84.54, db=84.54, Lipid ID=LMFA01100007, METLIN ID=74860 ] 2-amino-tetradecanoic acid +10.649285 + 243.2206 10.649285 84.54 (266.21, 5792.31)(244.2279, 35928.33)(245.2312, 5730.02) FindByMolecularFeature C14 H29 N O2 7 LMFA01100007
2-Dehydro-3-deoxy-L-rhamnonate +1.3991429 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=27.35, db=27.35, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate +1.3991429 + 162.0544 1.3991429 27.35 C03979 (145.0517, 6113.7)(163.0615, 4610.53)(180.0885, 5316.42)(342.1476, 2929.83)(343.1522, 1350.23)(344.1544, 2234.6)(325.1116, 1750.74) FindByMolecularFeature C6 H10 O5 7
2-Dehydro-3-deoxy-L-rhamnonate +1.6197144 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=25.46, db=25.46, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate +1.6197144 + 162.0543 1.6197144 25.46 C03979 (347.0954, 4652.84)(348.097, 1506.04)(163.0624, 7132.91)(180.0896, 5301.29)(342.1438, 2765.39) FindByMolecularFeature C6 H10 O5 7
2-Deoxy-scyllo-inosamine +0.97728574 2-Deoxy-scyllo-inosamine [ C6 H13 N O4, overall=47.23, db=47.23, CAS ID=72075-06-0, KEGG ID=C17580, METLIN ID=71789 ] 72075-06-0 2-Deoxy-scyllo-inosamine +0.97728574 + 146.0583 0.97728574 47.23 C17580 (164.092, 11352.52)(310.1511, 6699.93) FindByMolecularFeature C6 H13 N O4 7
2-Ethylisonicotinamide 2-Ethylisonicotinamide [ C8 H10 N2 O, overall=40.45, db=40.45, CAS ID=3376-95-2, METLIN ID=2593 ] 3376-95-2 2-Ethylisonicotinamide + 161.0689 1.6142857 40.45 (184.0597, 1423.17)(162.0762, 4725.1)(323.1467, 5022.69) FindByMolecularFeature C8 H10 N2 O 7
2'-Hydroxy-2,4',6'-trimethoxychalcone 2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=83.59, db=83.59, Lipid ID=LMPK12120205, METLIN ID=52009 ] 2'-Hydroxy-2,4',6'-trimethoxychalcone + 336.0974 10.593572 83.59 (337.1049, 20858.7)(338.1089, 4439.69) FindByMolecularFeature C18 H18 O5 7 LMPK12120205
2-Hydroxymethylclavam +0.99785715 2-Hydroxymethylclavam [ C6 H9 N O3, overall=45.94, db=45.94, CAS ID=66036-39-3, KEGG ID=C17357, METLIN ID=71631 ] 66036-39-3 2-Hydroxymethylclavam +0.99785715 + 143.0588 0.99785715 45.94 C17357 (144.0659, 22374.75)(145.069, 2323.6)(161.0926, 58216.29)(287.1268, 3114.13) FindByMolecularFeature C6 H9 N O3 7
2R-aminoheptanoic acid +1.5124286 2R-aminoheptanoic acid [ C7 H15 N O2, overall=86.78, db=86.78, METLIN ID=35932 ] 2R-aminoheptanoic acid +1.5124286 + 145.1104 1.5124286 86.78 (146.1177, 51197.03)(147.1212, 4858.5) FindByMolecularFeature C7 H15 N O2 7
3-(4'-Methylthio)butylmalic acid 3-(4'-Methylthio)butylmalic acid [ C9 H16 O5 S, overall=51.92, db=51.92, CAS ID=, KEGG ID=C17219, METLIN ID=64498 ] 3-(4'-Methylthio)butylmalic acid + 253.1005 1.6247143 51.92 C17219 (254.1064, 7992.6)(255.1057, 2290.02)(271.1347, 3902.21) FindByMolecularFeature C9 H16 O5 S 7
3,5-Dimethoxyallylbenzene 3,5-Dimethoxyallylbenzene [ C11 H14 O2, overall=81.93, db=81.93, KEGG ID=C17782, METLIN ID=71902 ] 3,5-Dimethoxyallylbenzene + 178.0998 5.387429 81.93 C17782 (161.0968, 3702.44)(179.1071, 36395.51)(180.1098, 5768.89) FindByMolecularFeature C11 H14 O2 7
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.608428 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=99.91, db=99.91, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.608428 + 392.2929 10.608428 99.91 (415.2821, 75511.48)(416.2856, 19886.72)(417.288, 3604.06)(393.3008, 4438.08)(410.3266, 260181.05)(411.3298, 71365.57)(412.3323, 11202.31)(413.3329, 1448.23) FindByMolecularFeature C24 H40 O4 7
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.691999 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=80.63, db=80.63, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.691999 + 392.2924 9.691999 80.63 (415.2822, 21566.29)(416.2859, 6275.87)(807.574, 10026.03)(808.5773, 5450.91)(809.5824, 1561.82)(410.3264, 7010.27)(411.329, 1939.18) FindByMolecularFeature C24 H40 O4 7
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.4744287 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.69, db=99.69, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.4744287 + 406.2721 7.4744287 99.69 (389.2682, 8857.12)(390.2712, 2834.02)(429.2612, 38318.75)(430.2645, 10016.87)(431.2663, 2190.99)(835.5335, 28353.42)(836.5357, 16133.96)(837.5401, 5155.45)(407.2793, 87226.35)(408.2826, 23694.34)(409.2859, 4408.7)(424.3055, 5948.34)(425.308, 2068.17)(830.5764, 3133.33) FindByMolecularFeature C24 H38 O5 7
343.7389@0.8942858 343.7389@0.8942858 - 343.7389 0.8942858 (732.4727, 4889.0)(733.4735, 2270.77)(734.4683, 10509.57)(735.4688, 4619.16)(736.4647, 13122.41)(737.4659, 4581.06)(738.4639, 9331.42)(739.4611, 2849.58)(740.4602, 5280.03)(342.7325, 16281.06) FindByMolecularFeature 7
381.7591@0.89699996 381.7591@0.89699996 + 381.7591 0.89699996 (786.5031, 10315.09)(382.7664, 30399.6)(781.5492, 9028.74) FindByMolecularFeature 7
383.7266@0.8941429 383.7266@0.8941429 - 383.7266 0.8941429 (766.4414, 5969.76)(767.4407, 4541.84)(768.4356, 3747.78)(382.7206, 18158.9) FindByMolecularFeature 7
387.7212@0.89357144 387.7212@0.89357144 - 387.7212 0.89357144 (774.4321, 6613.63)(775.432, 4044.84)(776.4323, 4062.44)(777.4328, 2082.9)(778.4315, 2484.06)(386.7139, 41131.49) FindByMolecularFeature 7
387.9451@0.8298572 387.9451@0.8298572 - 387.9451 0.8298572 (386.938, 22844.28)(387.9397, 10740.94)(388.9375, 12429.25)(389.9384, 3664.96)(390.9359, 1955.69) FindByMolecularFeature 7
3-Acetamidopropanal 3-Acetamidopropanal [ C5 H9 N O2, overall=47.21, db=47.21, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal + 115.0636 0.88828576 47.21 C18170 (116.0705, 4375.21)(133.0974, 11276.65) FindByMolecularFeature C5 H9 N O2 7
3-Acetamidopropanal +1.5724286 3-Acetamidopropanal [ C5 H9 N O2, overall=87.83, db=87.83, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +1.5724286 + 115.0634 1.5724286 87.83 C18170 (138.0526, 3036.76)(253.1188, 2269.47)(116.0707, 47673.43)(117.0737, 3027.9)(231.1364, 6264.0) FindByMolecularFeature C5 H9 N O2 7
3-Deoxyguanosine 3-Deoxyguanosine [ C10 H13 N5 O4, overall=81.65, db=81.65, CAS ID=3608-58-0, METLIN ID=4149 ] 3608-58-0 3-Deoxyguanosine + 267.0974 3.096143 81.65 (290.0869, 9619.36)(291.087, 2115.99)(268.1047, 44285.64)(269.111, 7559.46)(270.1071, 1263.85)(535.2049, 3227.64) FindByMolecularFeature C10 H13 N5 O4 7
3-hydroxy-dodecanedioic acid +6.4741435 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=68.87, db=68.87, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +6.4741435 + 263.1739 6.4741435 68.87 (264.1809, 8038.81)(265.1845, 2387.03)(266.1879, 1485.28) FindByMolecularFeature C12 H22 O5 7 HMDB00413 LMFA01170089
3-Methyl-L-histidine 3-Methyl-L-histidine [ C7 H11 N3 O2, overall=98.41, db=98.41, CAS ID=368-16-1, KEGG ID=C01152, METLIN ID=3293 ] 368-16-1 3-Methyl-L-histidine + 169.0855 0.9224286 98.41 C01152 (170.0929, 312431.94)(171.0957, 27755.93)(172.0973, 4205.76) FindByMolecularFeature C7 H11 N3 O2 7
4-(dimethylamino)cinnamaldehyde 4-(dimethylamino)cinnamaldehyde [ C11 H13 N O, overall=78.60, db=78.60, CAS ID=6203-18-5, METLIN ID=85013 ] 6203-18-5 4-(dimethylamino)cinnamaldehyde + 197.0808 1.1301428 78.6 (198.0881, 58377.48)(199.0939, 6687.36) FindByMolecularFeature C11 H13 N O 7
404.2764@7.777 404.2764@7.777 - 404.2764 7.777 (403.2691, 6820.14)(404.2715, 1822.52)(405.2635, 17580.0)(406.267, 4689.13) FindByMolecularFeature 7
455.7303@0.8935715 455.7303@0.8935715 + 455.7303 0.8935715 (438.7287, 11594.59)(456.7364, 5359.07) FindByMolecularFeature 7
4-Aminomethylindole 4-Aminomethylindole [ C9 H9 N2, overall=46.64, db=46.64, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole + 145.0768 1.6185714 46.64 (168.0662, 10167.21)(313.1452, 1684.69)(146.0826, 3153.8) FindByMolecularFeature C9 H9 N2 7
4-Hydroxycinnamic acid +9.477142 4-Hydroxycinnamic acid [ C9 H8 O3, overall=81.68, db=81.68, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ] 7400-08-0 4-Hydroxycinnamic acid +9.477142 + 182.0586 9.477142 81.68 C00811 (165.0554, 10794.35)(166.0585, 1383.78)(183.0665, 8216.24) FindByMolecularFeature C9 H8 O3 7 HMDB02035
4-Hydroxyfurano[2'',3'':6,7]aurone 4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=67.72, db=67.72, Lipid ID=LMPK12130024, METLIN ID=52439 ] 4-Hydroxyfurano[2'',3'':6,7]aurone - 278.0566 1.3858572 67.72 (277.0493, 59987.59)(278.0526, 6364.69)(279.0482, 3413.57) FindByMolecularFeature C17 H10 O4 7 LMPK12130024
4-Hydroxyphenyllactic acid +1.382 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=55.24, db=55.24, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid +1.382 + 199.0856 1.382 55.24 (182.0824, 4612.31)(200.0941, 10080.44)(201.0893, 2026.66)(416.2058, 3062.19)(417.1953, 1809.03)(399.1782, 2708.67) FindByMolecularFeature C9 H10 O4 7
4-keto palmitic acid +11.414 4-keto palmitic acid [ C16 H30 O3, overall=56.71, db=56.71, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +11.414 + 270.2201 11.414 56.71 (253.2167, 3723.61)(293.2098, 6717.41)(294.2132, 2558.86)(271.227, 3998.07)(272.2344, 1046.51) FindByMolecularFeature C16 H30 O3 7 LMFA01060052
4-keto palmitic acid +11.757429 4-keto palmitic acid [ C16 H30 O3, overall=34.74, db=34.74, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +11.757429 + 270.2202 11.757429 34.74 (253.2169, 3167.67)(293.21, 5060.24)(294.2172, 2012.25)(271.227, 2633.21)(288.2539, 1580.56) FindByMolecularFeature C16 H30 O3 7 LMFA01060052
5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole 5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole [ C6 H8 Cl N O S, overall=47.55, db=47.55, CAS ID=72579-01-2, METLIN ID=1872 ] 72579-01-2 5-(1-Hydroxy-2-chloroethyl)-4-methylthiazole + 177.0018 0.91699994 47.55 (199.9917, 4559.81)(178.0089, 15409.46) FindByMolecularFeature C6 H8 Cl N O S 7
517.6156@0.89371437 517.6156@0.89371437 - 517.6156 0.89371437 (1080.2236, 2188.02)(1081.2009, 1671.47)(1082.2128, 2309.64)(1083.2227, 1700.31)(1084.2241, 1886.64)(516.6091, 24128.12)(517.6104, 1406.5)(518.6059, 33579.52)(519.6065, 1678.68)(520.6028, 26599.46) FindByMolecularFeature 7
517.8128@5.846286 517.8128@5.846286 + 517.8128 5.846286 (518.8201, 213600.12)(519.824, 28843.54)(520.8214, 2131.19) FindByMolecularFeature 7
541.6648@6.480143 541.6648@6.480143 + 541.6648 6.480143 (542.6721, 99772.78)(543.6752, 5579.27) FindByMolecularFeature 7
561.8392@6.0062857 561.8392@6.0062857 + 561.8392 6.0062857 (562.8465, 378466.75)(563.8483, 43680.91)(564.8411, 2889.45) FindByMolecularFeature 7
585.6912@6.6008573 585.6912@6.6008573 + 585.6912 6.6008573 (586.6985, 71487.34)(587.7011, 5115.58) FindByMolecularFeature 7
599.7149@0.87942857 599.7149@0.87942857 - 599.7149 0.87942857 (598.7077, 24331.77)(599.7087, 3675.94)(600.7047, 20332.95)(601.7049, 1920.23)(602.7007, 10797.9) FindByMolecularFeature 7
5-Acetoxypalisadin B -5.603286 5-Acetoxypalisadin B [ C16 H24 Br2 O3, overall=69.26, db=69.26, METLIN ID=65388 ] 5-Acetoxypalisadin B -5.603286 - 422.0091 5.603286 69.26 (421.0019, 22626.69)(422.0043, 5034.16)(422.9989, 7702.42)(424.0022, 1676.25)(424.9929, 699.65) FindByMolecularFeature C16 H24 Br2 O3 7
5a-Dihydrotestosterone sulfate -7.6974287 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=92.11, db=92.11, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -7.6974287 - 370.18 7.6974287 92.11 (369.1728, 10565.73)(370.1759, 2438.57)(371.1764, 836.05) FindByMolecularFeature C19 H30 O5 S 7 LMST05020023
5-Oxoavermectin ''1b'' aglycone -6.9244294 5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=62.33, db=62.33, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ] 5-Oxoavermectin ''1b'' aglycone -6.9244294 - 614.3062 6.9244294 62.33 C11962 (1227.606, 1321.55)(1228.6101, 922.75)(613.2988, 10117.58)(614.3028, 3898.48)(615.3148, 3581.77)(616.3175, 843.1) FindByMolecularFeature C33 H44 O8 7
5-Oxoavermectin ''1b'' aglycone -9.199858 5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=62.09, db=62.09, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ] 5-Oxoavermectin ''1b'' aglycone -9.199858 - 614.3061 9.199858 62.09 C11962 (1227.6082, 2650.35)(1228.6108, 2391.03)(1229.6218, 2261.23)(1230.6252, 1359.17)(613.2992, 32613.66)(614.3021, 11407.52)(615.3132, 9300.13) FindByMolecularFeature C33 H44 O8 7
6?-Methylprednisolone Acetate -7.384143 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=85.77, db=85.77, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate -7.384143 - 416.2215 7.384143 85.77 C08179 (415.2142, 14082.85)(416.2172, 3480.57)(417.2159, 1229.56) FindByMolecularFeature C24 H32 O6 7
600.5619@0.89185715 600.5619@0.89185715 - 600.5619 0.89185715 (1200.1166, 1629.74)(1246.118, 1068.0)(599.5537, 6755.37)(600.5546, 5003.08)(601.5554, 3090.29) FindByMolecularFeature 7
635.5314@0.8934286 635.5314@0.8934286 - 635.5314 0.8934286 (1316.0616, 1280.27)(634.5244, 20088.53)(635.5242, 4195.62)(636.521, 18827.98)(637.5244, 3691.12)(638.5179, 12789.23) FindByMolecularFeature 7
657.6731@0.8797143 657.6731@0.8797143 - 657.6731 0.8797143 (656.6658, 11414.45)(657.6666, 2351.35)(658.6633, 11480.32)(659.6615, 1928.84)(660.6596, 7113.91)(661.6719, 1650.94)(662.6584, 2056.4) FindByMolecularFeature 7
6-hydroxy caproic acid +4.0365715 6-hydroxy caproic acid [ C6 H12 O3, overall=84.47, db=84.47, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ] 6-hydroxy caproic acid +4.0365715 + 132.079 4.0365715 84.47 C06103 (115.0755, 42599.5)(116.0781, 3843.08)(155.0686, 11443.11)(156.0705, 1222.41)(133.0862, 8695.98)(150.1123, 1208.74) FindByMolecularFeature C6 H12 O3 7 LMFA01050015
761.7059@0.87714285 761.7059@0.87714285 - 761.7059 0.87714285 (760.685, 3936.88)(761.6869, 1148.65)(762.6857, 3011.44)(820.722, 2114.46)(821.7315, 958.0)(822.7289, 3290.89)(823.7341, 1618.88) FindByMolecularFeature 7
7-Methyl lauric acid 7-Methyl lauric acid [ C13 H26 O2, overall=45.73, db=45.73, Lipid ID=LMFA01020066, CAS ID=, METLIN ID=4467 ] 7-Methyl lauric acid + 214.195 9.990858 45.73 (197.1897, 2382.31)(237.1849, 2341.95)(215.2012, 3584.31) FindByMolecularFeature C13 H26 O2 7 LMFA01020066
7-Oxoheptanoic acid +1.3752857 7-Oxoheptanoic acid [ C7 H12 O3, overall=94.02, db=94.02, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +1.3752857 + 161.1057 1.3752857 94.02 C16590 (144.1018, 5716.37)(162.1135, 303902.8)(163.1165, 24878.22)(164.119, 2779.01) FindByMolecularFeature C7 H12 O3 7
83.9874@0.83671427 83.9874@0.83671427 + 83.9874 0.83671427 (84.9954, 5730.53)(186.0078, 8217.8) FindByMolecularFeature 7
881.3737@0.8907143 881.3737@0.8907143 - 881.3737 0.8907143 (880.3664, 2687.54)(881.3622, 2315.66)(882.3635, 3552.41)(883.3601, 2754.55)(884.3577, 3031.17) FindByMolecularFeature 7
8-Dimethylallyllisetin 8-Dimethylallyllisetin [ C26 H26 O7, overall=71.28, db=71.28, Lipid ID=LMPK12160008, METLIN ID=53187 ] 8-Dimethylallyllisetin - 496.1756 3.3291428 71.28 (495.1683, 13116.89)(496.1709, 2891.78)(497.1698, 1570.65) FindByMolecularFeature C26 H26 O7 7 LMPK12160008
8-hydroxy caprylic acid 8-hydroxy caprylic acid [ C8 H16 O3, overall=37.26, db=37.26, Lipid ID=LMFA01050023, METLIN ID=35405 ] 8-hydroxy caprylic acid + 160.111 4.2554283 37.26 (183.1006, 4493.78)(161.1177, 4417.71) FindByMolecularFeature C8 H16 O3 7 LMFA01050023
8-Hydroxy-7-methylguanine +3.0308573 8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=77.11, db=77.11, CAS ID=1688-85-3, METLIN ID=58348, HMP ID=HMDB06037 ] 1688-85-3 8-Hydroxy-7-methylguanine +3.0308573 + 181.0611 3.0308573 77.11 (204.05, 4238.63)(182.0684, 18949.28)(183.0714, 1997.27) FindByMolecularFeature C6 H7 N5 O2 7 HMDB06037
95.9642@0.83671427 95.9642@0.83671427 + 95.9642 0.83671427 (214.9184, 6729.34)(96.9716, 4891.38) FindByMolecularFeature 7
983.302@0.892 983.302@0.892 - 983.302 0.892 (982.2947, 3725.11)(983.3034, 2181.04)(984.2789, 5580.83)(985.2805, 3088.04)(986.2735, 6293.98)(987.2828, 3275.71)(988.2739, 5165.96) FindByMolecularFeature 7
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.442143 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=59.09, db=59.09, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.442143 + 346.2355 13.442143 59.09 (369.2256, 3609.86)(364.2694, 4732.43)(365.2747, 1709.68) FindByMolecularFeature C18 H34 O6 7 LMFA01040012
9-Hydroxyrisperidone -6.996571 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=88.00, db=88.00, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -6.996571 - 486.2272 6.996571 88 (485.2199, 10967.35)(486.2232, 3270.58)(487.2288, 1267.83) FindByMolecularFeature C23 H27 F N4 O3 7
Abyssinoflavanone VI Abyssinoflavanone VI [ C25 H28 O7, overall=65.85, db=65.85, Lipid ID=LMPK12140431, METLIN ID=52914 ] Abyssinoflavanone VI - 440.1809 9.454429 65.85 (439.1744, 3349.91)(440.1759, 996.55) FindByMolecularFeature C25 H28 O7 7 LMPK12140431
Acetylenedicarboxylate -0.91028565 Acetylenedicarboxylate [ C4 H2 O4, overall=59.01, db=59.01, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ] 142-45-0 Acetylenedicarboxylate -0.91028565 - 113.9929 0.91028565 59.01 C03248 (112.9856, 45565.61)(113.9889, 1195.03)(173.0084, 1386.01) FindByMolecularFeature C4 H2 O4 7
Acetylshikonin Acetylshikonin [ C18 H18 O6, overall=94.38, db=94.38, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin + 330.1106 6.145571 94.38 C17413 (353.0998, 6002.61)(354.1017, 1571.9)(348.1445, 24155.8)(349.149, 5332.94)(350.1531, 1211.0) FindByMolecularFeature C18 H18 O6 7
AF-2 -1.609 AF-2 [ C11 H8 N2 O5, overall=64.78, db=64.78, CAS ID=3688-53-7, KEGG ID=C19558, METLIN ID=73228 ] 3688-53-7 AF-2 -1.609 - 248.0464 1.609 64.78 C19558 (247.0389, 31777.7)(248.0369, 4551.89)(249.037, 1925.51) FindByMolecularFeature C11 H8 N2 O5 7
Allopumiliotoxin 267A Allopumiliotoxin 267A [ C16 H29 N O2, overall=43.92, db=43.92, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A + 267.2224 10.2181425 43.92 C20034 (290.2131, 2162.34)(268.2281, 2649.61) FindByMolecularFeature C16 H29 N O2 7
Alpha-D-Fucose Alpha-D-Fucose [ C6 H12 O5, overall=84.81, db=84.81, CAS ID=3615-37-0, METLIN ID=24062 ] 3615-37-0 Alpha-D-Fucose + 164.0694 1.146 84.81 (187.0582, 20835.19)(188.0625, 1513.66)(351.1262, 3958.93)(165.075, 2262.35)(182.1023, 5298.92) FindByMolecularFeature C6 H12 O5 7
Amidithion Amidithion [ C7 H16 N O4 P S2, overall=47.40, db=47.40, CAS ID=919-76-6, KEGG ID=C18963, METLIN ID=72722 ] 919-76-6 Amidithion - 273.0305 0.96114284 47.4 C18963 (272.0226, 2162.66)(332.0433, 4767.83)(318.0238, 5402.5) FindByMolecularFeature C7 H16 N O4 P S2 7
Amobarbital Amobarbital [ C11 H18 N2 O3, overall=63.94, db=63.94, CAS ID=57-43-2, KEGG ID=C07536, METLIN ID=66671 ] 57-43-2 Amobarbital + 226.1315 1.2072858 63.94 C07536 (227.1397, 6902.85)(228.1419, 1750.49)(244.1653, 5224.82)(245.1612, 1680.74) FindByMolecularFeature C11 H18 N2 O3 7
Anastrozole Anastrozole [ C17 H19 N5, overall=38.77, db=38.77, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole + 293.1609 5.385429 38.77 C08159 (609.3107, 2257.32)(294.1688, 6632.13)(311.1941, 20868.03)(312.1978, 2260.98)(587.3272, 6081.33)(588.3296, 1995.06) FindByMolecularFeature C17 H19 N5 7
Anthranilic acid +0.9837142 Anthranilic acid [ C7 H7 N O2, overall=47.60, db=47.60, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid +0.9837142 + 115.0651 0.9837142 47.6 C00108 (138.0549, 11400.0)(253.1176, 3225.37)(116.0706, 5104.72)(133.0994, 3123.05)(231.1391, 1238.24) FindByMolecularFeature C7 H7 N O2 7
Arbutin -1.3859999 Arbutin [ C12 H16 O7, overall=42.54, db=42.54, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin -1.3859999 - 272.089 1.3859999 42.54 C06186 (271.082, 12207.75)(272.0825, 3804.96)(273.0765, 1850.04)(331.1024, 9453.48)(332.1049, 1996.72)(333.1014, 902.14) FindByMolecularFeature C12 H16 O7 7
Auramine -10.970857 Auramine [ C17 H21 N3, overall=42.38, db=42.38, CAS ID=492-80-8, KEGG ID=C19193, METLIN ID=72921 ] 492-80-8 Auramine -10.970857 - 327.1939 10.970857 42.38 C19193 (326.1866, 8434.58)(327.1839, 2472.56)(328.179, 853.74) FindByMolecularFeature C17 H21 N3 7
Aureothin Aureothin [ C22 H23 N O6, overall=78.41, db=78.41, CAS ID=2825-00-5, KEGG ID=C15689, METLIN ID=71024 ] 2825-00-5 Aureothin - 397.152 10.409571 78.41 C15689 (396.1441, 2869.94)(397.1483, 762.98) FindByMolecularFeature C22 H23 N O6 7
Balfourodine Balfourodine [ C16 H19 N O4, overall=54.73, db=54.73, CAS ID=484-61-7, KEGG ID=C10647, METLIN ID=68462 ] 484-61-7 Balfourodine + 289.1287 1.6209999 54.73 C10647 (312.1171, 1624.61)(290.136, 24873.31)(291.1419, 5112.75)(292.1456, 3685.99) FindByMolecularFeature C16 H19 N O4 7
Benzofuran Benzofuran [ C8 H6 O, overall=67.00, db=67.00, CAS ID=271-89-6, KEGG ID=C14512, METLIN ID=70116 ] 271-89-6 Benzofuran + 118.042 1.6325713 67 C14512 (119.0496, 2866.52)(136.0758, 14031.93)(137.0773, 2505.58)(237.0878, 3821.97) FindByMolecularFeature C8 H6 O 7
Bestatin +3.6974285 Bestatin [ C16 H24 N2 O4, overall=98.21, db=98.21, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +3.6974285 + 308.1743 3.6974285 98.21 C00732 (309.1816, 307577.9)(310.1843, 58699.33)(311.1866, 7291.62) FindByMolecularFeature C16 H24 N2 O4 7
Bestatin +4.8338575 Bestatin [ C16 H24 N2 O4, overall=82.35, db=82.35, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +4.8338575 + 308.174 4.8338575 82.35 C00732 (331.164, 1947.34)(309.1814, 15641.59)(310.1847, 3796.65)(311.1826, 1349.66) FindByMolecularFeature C16 H24 N2 O4 7
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.34 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=88.80, db=88.80, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.34 + 608.3207 7.34 88.8 (631.3096, 2799.9)(632.3133, 1138.59)(609.328, 12637.94)(610.332, 4918.94)(611.3376, 1882.73) FindByMolecularFeature C33 H44 N4 O7 7
butalbital butalbital [ C11 H16 N2 O3, overall=85.02, db=85.02, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital + 224.1171 4.0247145 85.02 (225.124, 24033.25)(226.127, 4188.9)(227.1307, 1808.67)(242.1507, 1814.48)(449.2462, 1338.44) FindByMolecularFeature C11 H16 N2 O3 7
C10 H2 N3 O5 S2 -0.6907143 [ C10 H2 N3 O5 S2, overall=45.88, db=0.00, mfg=91.76 ] C10 H2 N3 O5 S2 -0.6907143 - 307.9441 0.6907143 45.88 (306.9369, 24343.76)(307.9373, 2889.2)(308.9356, 2039.58) FindByMolecularFeature C10 H2 N3 O5 S2 7
C10 H23 N3 O [ C10 H23 N3 O, overall=42.67, db=0.00, mfg=85.34 ] C10 H23 N3 O + 201.1848 1.177 42.67 (202.1921, 53266.37)(203.195, 6572.84) FindByMolecularFeature C10 H23 N3 O 7
C10 H4 N3 O6 S3 -0.7497143 [ C10 H4 N3 O6 S3, overall=44.20, db=0.00, mfg=88.41 ] C10 H4 N3 O6 S3 -0.7497143 - 357.9258 0.7497143 44.2 (356.9191, 5219.04)(357.919, 952.64)(358.9184, 859.14) FindByMolecularFeature C10 H4 N3 O6 S3 7
C11 H10 N4 O [ C11 H10 N4 O, overall=42.53, db=0.00, mfg=85.06 ] C11 H10 N4 O + 214.0848 4.618428 42.53 (197.0797, 1555.94)(237.0739, 23379.01)(238.0769, 2989.03)(215.092, 18131.18)(216.0962, 2266.16)(232.1186, 37536.14)(233.1231, 4503.36) FindByMolecularFeature C11 H10 N4 O 7
C11 H11 N2 O [ C11 H11 N2 O, overall=33.80, db=0.00, mfg=67.61 ] C11 H11 N2 O + 187.0886 1.364143 33.8 (210.0784, 6500.14)(188.0957, 13360.17)(189.0928, 2590.83)(375.1799, 1695.84) FindByMolecularFeature C11 H11 N2 O 7
C11 H11 N5 O [ C11 H11 N5 O, overall=38.72, db=0.00, mfg=77.44 ] C11 H11 N5 O + 229.0952 3.6684287 38.72 (212.0933, 1236.12)(252.0881, 3849.69)(230.1027, 11163.16)(231.1134, 1694.42)(247.1285, 18461.91)(248.1408, 3114.79)(459.1898, 1750.85) FindByMolecularFeature C11 H11 N5 O 7
C11 H11 N5 O +3.0294287 [ C11 H11 N5 O, overall=40.31, db=0.00, mfg=80.61 ] C11 H11 N5 O +3.0294287 + 229.0963 3.0294287 40.31 (252.0876, 4761.82)(230.104, 20872.51)(231.104, 3068.32) FindByMolecularFeature C11 H11 N5 O 7
C12 H24 O8 [ C12 H24 O8, overall=48.66, db=0.00, mfg=97.32 ] C12 H24 O8 + 296.1473 3.3432858 48.66 (319.1363, 26321.42)(320.1405, 2126.65)(321.1462, 1165.62)(297.1545, 24699.3)(298.1572, 4946.24)(299.1626, 838.47)(314.1813, 53802.57)(315.184, 8737.03)(316.1861, 2253.03) FindByMolecularFeature C12 H24 O8 7
C12 H7 Cl N O10 S4 [ C12 H7 Cl N O10 S4, overall=23.81, db=0.00, mfg=47.62 ] C12 H7 Cl N O10 S4 + 487.8646 0.8818572 23.81 (510.8513, 3424.48)(488.8714, 27771.72) FindByMolecularFeature C12 H7 Cl N O10 S4 7
C13 H35 N8 O9 [ C13 H35 N8 O9, overall=48.58, db=0.00, mfg=97.17 ] C13 H35 N8 O9 + 447.2525 6.104714 48.58 (465.2863, 140996.08)(466.2889, 22122.93)(467.2906, 1603.07)(912.5371, 17140.66)(913.54, 8187.53)(914.5442, 2700.44) FindByMolecularFeature C13 H35 N8 O9 7
C13 H37 N16 O2 S [ C13 H37 N16 O2 S, overall=42.19, db=0.00, mfg=84.38 ] C13 H37 N16 O2 S + 481.3003 6.0028577 42.19 (482.3076, 293783.88)(483.3106, 42446.05)(484.31, 2749.08) FindByMolecularFeature C13 H37 N16 O2 S 7
C14 H10 O20 [ C14 H10 O20, overall=22.26, db=0.00, mfg=44.52 ] C14 H10 O20 + 497.9731 6.4354286 22.26 (498.9806, 127438.77)(499.9817, 4165.27) FindByMolecularFeature C14 H10 O20 7
C14 H15 N5 O2 [ C14 H15 N5 O2, overall=41.95, db=0.00, mfg=83.91 ] C14 H15 N5 O2 + 285.1225 1.6245716 41.95 (286.1297, 67536.36)(287.1326, 12291.3)(288.1399, 5346.71)(303.1568, 1488.2) FindByMolecularFeature C14 H15 N5 O2 7
C14 H18 [ C14 H18, overall=40.56, db=0.00, mfg=81.11 ] C14 H18 + 186.1391 0.9564285 40.56 (209.1292, 23974.15)(210.1327, 4491.01)(187.1449, 3929.55) FindByMolecularFeature C14 H18 7
C14 H29 N11 O4 [ C14 H29 N11 O4, overall=36.58, db=0.00, mfg=73.16 ] C14 H29 N11 O4 + 415.241 6.6349998 36.58 (433.276, 5081.14)(848.5149, 11174.71)(849.5169, 4354.85) FindByMolecularFeature C14 H29 N11 O4 7
C15 H27 N O9 [ C15 H27 N O9, overall=48.01, db=0.00, mfg=96.01 ] C15 H27 N O9 + 365.1692 1.397143 48.01 (348.166, 2852.2)(349.1642, 1525.43)(388.1645, 22522.46)(389.1692, 5349.52)(366.1759, 34473.77)(367.1785, 6175.78)(368.1814, 2293.76) FindByMolecularFeature C15 H27 N O9 7
C16 H33 N8 [ C16 H33 N8, overall=37.44, db=0.00, mfg=74.89 ] C16 H33 N8 + 337.2826 11.169143 37.44 (338.2899, 5850.93)(339.2917, 1665.17) FindByMolecularFeature C16 H33 N8 7
C16 H7 N2 O14 S [ C16 H7 N2 O14 S, overall=28.99, db=0.00, mfg=57.98 ] C16 H7 N2 O14 S + 482.9628 6.2997146 28.99 (483.9703, 127104.98)(484.9723, 5941.24) FindByMolecularFeature C16 H7 N2 O14 S 7
C16 N O9 S5 [ C16 N O9 S5, overall=36.49, db=0.00, mfg=72.98 ] C16 N O9 S5 + 509.8185 0.92999995 36.49 (532.8065, 2826.19)(527.8527, 7543.09)(528.8538, 2802.73)(529.8522, 2518.75) FindByMolecularFeature C16 N O9 S5 7
C17 H Cl O14 S5 [ C17 H Cl O14 S5, overall=25.30, db=0.00, mfg=50.60 ] C17 H Cl O14 S5 - 623.768 0.8927142 25.3 (622.7565, 4317.33)(623.7652, 1995.13)(624.7616, 3664.88) FindByMolecularFeature C17 H Cl O14 S5 7
C17 H36 O3 [ C17 H36 O3, overall=35.37, db=0.00, mfg=70.73 ] C17 H36 O3 + 288.2666 12.549714 35.37 (311.2558, 7846.63)(312.2588, 2399.28)(289.2739, 6281.34)(290.2775, 1827.23)(306.3017, 4579.18)(307.3045, 1453.5) FindByMolecularFeature C17 H36 O3 7
C17 N2 O10 S +6.175143 [ C17 N2 O10 S, overall=32.72, db=0.00, mfg=65.44 ] C17 N2 O10 S +6.175143 + 423.9271 6.175143 32.72 (424.9343, 86224.46)(425.938, 9065.78) FindByMolecularFeature C17 N2 O10 S 7
C18 H32 N10 O [ C18 H32 N10 O, overall=37.91, db=0.00, mfg=75.82 ] C18 H32 N10 O + 404.2775 7.8047137 37.91 (427.2661, 8023.37)(428.2682, 2430.7)(429.2625, 3916.16)(430.2663, 603.36)(431.2757, 1729.78)(422.3106, 4447.93)(423.3116, 1348.66) FindByMolecularFeature C18 H32 N10 O 7
C18 O19 S2 [ C18 O19 S2, overall=26.61, db=0.00, mfg=53.21 ] C18 O19 S2 + 583.8517 5.9597144 26.61 (584.8589, 149894.38)(585.8609, 18102.14)(586.8527, 1535.12) FindByMolecularFeature C18 O19 S2 7
C19 H10 N O7 S2 [ C19 H10 N O7 S2, overall=43.76, db=0.00, mfg=87.52 ] C19 H10 N O7 S2 - 427.9915 5.605 43.76 (426.9816, 4989.11)(427.9839, 1055.46)(428.9873, 736.71) FindByMolecularFeature C19 H10 N O7 S2 7
C19 H26 N21 O3 [ C19 H26 N21 O3, overall=40.37, db=0.00, mfg=80.74 ] C19 H26 N21 O3 - 596.253 10.574572 40.37 (595.2456, 4322.06)(596.2488, 1223.54) FindByMolecularFeature C19 H26 N21 O3 7
C19 H5 Cl3 N2 O10 S5 [ C19 H5 Cl3 N2 O10 S5, overall=35.17, db=0.00, mfg=70.35 ] C19 H5 Cl3 N2 O10 S5 - 685.7627 0.8742857 35.17 (684.7554, 10340.29)(685.7509, 2686.91)(686.752, 15078.12)(687.7496, 2416.06)(688.7504, 8574.18)(689.748, 1932.3)(690.7392, 4562.96) FindByMolecularFeature C19 H5 Cl3 N2 O10 S5 7
C20 H26 Cl3 N S3 [ C20 H26 Cl3 N S3, overall=39.86, db=0.00, mfg=79.72 ] C20 H26 Cl3 N S3 - 481.0297 5.0275717 39.86 (480.0224, 6793.8)(481.0243, 1718.51)(482.0191, 7562.57)(483.0213, 3493.86)(484.0148, 3947.35) FindByMolecularFeature C20 H26 Cl3 N S3 7
C21 H12 O6 S2 [ C21 H12 O6 S2, overall=23.81, db=0.00, mfg=47.61 ] C21 H12 O6 S2 - 424.0072 5.028286 23.81 (847.0073, 873.8)(423.0003, 1635.08)(483.0211, 4173.16)(469.0061, 2473.61) FindByMolecularFeature C21 H12 O6 S2 7
C22 H4 N5 O3 [ C22 H4 N5 O3, overall=47.97, db=0.00, mfg=95.95 ] C22 H4 N5 O3 - 386.0319 5.6035714 47.97 (385.0243, 14794.0)(386.0286, 3749.7)(387.03, 896.59)(445.0451, 719.87)(431.0307, 9139.61)(432.0348, 2231.56)(433.0311, 1091.96) FindByMolecularFeature C22 H4 N5 O3 7
C23 H49 Cl N4 S2 [ C23 H49 Cl N4 S2, overall=35.48, db=0.00, mfg=70.96 ] C23 H49 Cl N4 S2 - 480.3068 10.587714 35.48 (479.2996, 2517.25)(480.299, 1042.78)(481.2999, 1680.01)(482.3061, 546.97) FindByMolecularFeature C23 H49 Cl N4 S2 7
C24 H49 N O13 [ C24 H49 N O13, overall=49.49, db=0.00, mfg=98.98 ] C24 H49 N O13 + 559.3204 5.404857 49.49 (560.3275, 32329.63)(561.3304, 8387.44)(562.3332, 2231.53) FindByMolecularFeature C24 H49 N O13 7
C24 H53 N8 O11 [ C24 H53 N8 O11, overall=36.60, db=0.00, mfg=73.20 ] C24 H53 N8 O11 + 629.382 6.710572 36.6 (630.3905, 36890.65)(631.3932, 7927.71) FindByMolecularFeature C24 H53 N8 O11 7
C24 H8 N8 O20 S [ C24 H8 N8 O20 S, overall=30.96, db=0.00, mfg=61.91 ] C24 H8 N8 O20 S + 759.9564 6.3924284 30.96 (760.9644, 30972.43)(761.9674, 5084.76) FindByMolecularFeature C24 H8 N8 O20 S 7
C25 H16 N4 O25 S +6.569286 [ C25 H16 N4 O25 S, overall=30.85, db=0.00, mfg=61.71 ] C25 H16 N4 O25 S +6.569286 + 803.983 6.569286 30.85 (804.9903, 25841.57)(805.9935, 4493.25) FindByMolecularFeature C25 H16 N4 O25 S 7
C25 H51 N3 O3 [ C25 H51 N3 O3, overall=36.78, db=0.00, mfg=73.56 ] C25 H51 N3 O3 + 441.3924 13.377572 36.78 (442.3997, 4750.32)(443.4033, 1721.81) FindByMolecularFeature C25 H51 N3 O3 7
C26 H55 N O14 [ C26 H55 N O14, overall=45.17, db=0.00, mfg=90.34 ] C26 H55 N O14 + 605.3627 6.0365715 45.17 (606.3707, 103589.1)(607.3732, 25486.07)(608.3783, 2282.41) FindByMolecularFeature C26 H55 N O14 7
C27 H45 N O15 [ C27 H45 N O15, overall=49.68, db=0.00, mfg=99.36 ] C27 H45 N O15 + 623.2788 3.434857 49.68 (624.2863, 75141.67)(625.2894, 23212.6)(626.2935, 6214.73)(627.2939, 1373.21) FindByMolecularFeature C27 H45 N O15 7
C27 H53 N7 O10 [ C27 H53 N7 O10, overall=35.55, db=0.00, mfg=71.10 ] C27 H53 N7 O10 + 635.3858 6.383286 35.55 (636.393, 44304.88)(637.396, 10121.44) FindByMolecularFeature C27 H53 N7 O10 7
C28 H18 N5 O6 S [ C28 H18 N5 O6 S, overall=47.63, db=0.00, mfg=95.25 ] C28 H18 N5 O6 S - 552.0978 5.603 47.63 (551.0905, 41284.0)(552.0933, 13453.68)(553.0926, 6518.29)(554.0963, 1371.28) FindByMolecularFeature C28 H18 N5 O6 S 7
C28 H22 N2 O7 [ C28 H22 N2 O7, overall=38.05, db=0.00, mfg=76.10 ] C28 H22 N2 O7 - 498.1434 9.455857 38.05 (497.1352, 2845.43)(498.1401, 758.71) FindByMolecularFeature C28 H22 N2 O7 7
C3 H2 N4 O3 [ C3 H2 N4 O3, overall=22.76, db=0.00, mfg=45.52 ] C3 H2 N4 O3 + 142.0122 0.8355714 22.76 (143.0195, 60673.09)(144.0236, 18954.37)(160.0459, 3849.86) FindByMolecularFeature C3 H2 N4 O3 7
C3 H5 N4 O S2 [ C3 H5 N4 O S2, overall=23.48, db=0.00, mfg=46.97 ] C3 H5 N4 O S2 - 176.9904 0.8087143 23.48 (175.9826, 3853.53)(221.9883, 5121.83) FindByMolecularFeature C3 H5 N4 O S2 7
C3 H6 Cl N2 O2 +3.5022857 [ C3 H6 Cl N2 O2, overall=23.78, db=0.00, mfg=47.57 ] C3 H6 Cl N2 O2 +3.5022857 + 137.0115 3.5022857 23.78 (138.0189, 2527.42)(155.0457, 5013.04) FindByMolecularFeature C3 H6 Cl N2 O2 7
C30 H65 N12 O4 [ C30 H65 N12 O4, overall=23.81, db=0.00, mfg=47.62 ] C30 H65 N12 O4 - 657.5223 0.892 23.81 (656.515, 7936.04)(657.5141, 6059.39)(658.5141, 6191.08)(702.5234, 2820.77) FindByMolecularFeature C30 H65 N12 O4 7
C31 H59 N4 O12 [ C31 H59 N4 O12, overall=34.63, db=0.00, mfg=69.25 ] C31 H59 N4 O12 + 679.4136 6.461857 34.63 (680.4209, 70667.06)(681.424, 18153.75) FindByMolecularFeature C31 H59 N4 O12 7
C31 H60 Cl3 N7 O22 [ C31 H60 Cl3 N7 O22, overall=39.92, db=0.00, mfg=79.83 ] C31 H60 Cl3 N7 O22 - 987.2849 0.8919999 39.92 (986.2776, 6896.9)(987.2796, 3177.63)(988.2752, 4973.72)(989.2903, 2709.57)(990.2764, 3649.88) FindByMolecularFeature C31 H60 Cl3 N7 O22 7
C33 H20 N13 O2 [ C33 H20 N13 O2, overall=34.38, db=0.00, mfg=68.76 ] C33 H20 N13 O2 + 630.186 13.648429 34.38 (631.1947, 54152.51)(632.1936, 22353.06) FindByMolecularFeature C33 H20 N13 O2 7
C33 H46 N4 O7 +6.6435714 [ C33 H46 N4 O7, overall=49.51, db=0.00, mfg=99.02 ] C33 H46 N4 O7 +6.6435714 + 610.3361 6.6435714 49.51 (611.3442, 23974.6)(612.3467, 9248.11)(613.3504, 2207.46) FindByMolecularFeature C33 H46 N4 O7 7
C33 H46 N7 O3 S [ C33 H46 N7 O3 S, overall=45.89, db=0.00, mfg=91.78 ] C33 H46 N7 O3 S + 620.3386 6.9578567 45.89 (643.3286, 2806.72)(644.3157, 1402.15)(621.3461, 18221.03)(622.3473, 7263.76)(623.3442, 1986.97) FindByMolecularFeature C33 H46 N7 O3 S 7
C33 H60 N12 O4 [ C33 H60 N12 O4, overall=34.50, db=0.00, mfg=68.99 ] C33 H60 N12 O4 + 688.4864 13.561856 34.5 (689.4937, 3766.01)(690.4939, 1644.91) FindByMolecularFeature C33 H60 N12 O4 7
C34 H32 N2 O S4 [ C34 H32 N2 O S4, overall=36.25, db=0.00, mfg=72.50 ] C34 H32 N2 O S4 + 612.141 12.889428 36.25 (635.1302, 3689.16)(630.1747, 6671.28)(631.1755, 4044.17)(632.1738, 3098.3) FindByMolecularFeature C34 H32 N2 O S4 7
C34 H67 N18 [ C34 H67 N18, overall=34.94, db=0.00, mfg=69.87 ] C34 H67 N18 + 727.5809 14.698143 34.94 (728.5867, 3033.77)(729.591, 1415.58) FindByMolecularFeature C34 H67 N18 7
C36 H39 Cl N2 O7 [ C36 H39 Cl N2 O7, overall=23.81, db=0.00, mfg=47.62 ] C36 H39 Cl N2 O7 + 646.2457 9.242 23.81 (669.2338, 1274.38)(647.254, 4485.24)(648.2563, 2260.53)(649.2655, 3960.23)(650.2746, 1037.94)(651.2825, 4469.82) FindByMolecularFeature C36 H39 Cl N2 O7 7
C36 H75 N O19 [ C36 H75 N O19, overall=45.40, db=0.00, mfg=90.80 ] C36 H75 N O19 + 825.494 6.6101427 45.4 (826.5013, 20779.42)(827.5042, 6912.7)(828.5075, 1247.76) FindByMolecularFeature C36 H75 N O19 7
C37 H71 N O7 [ C37 H71 N O7, overall=23.78, db=0.00, mfg=47.57 ] C37 H71 N O7 - 641.5246 0.89257145 23.78 (1328.0435, 2096.75)(1329.0519, 1556.53)(1330.0394, 2069.82)(640.5173, 5682.45)(641.525, 1251.63)(642.5102, 4343.94)(700.5371, 2566.2) FindByMolecularFeature C37 H71 N O7 7
C38 H75 Cl O7 S2 [ C38 H75 Cl O7 S2, overall=23.81, db=0.00, mfg=47.62 ] C38 H75 Cl O7 S2 - 742.4705 0.89285713 23.81 (741.457, 3275.7)(787.4701, 6720.52)(788.495, 2670.38)(789.4676, 8337.71) FindByMolecularFeature C38 H75 Cl O7 S2 7
C4 H3 Cl3 N O4 S4 [ C4 H3 Cl3 N O4 S4, overall=22.46, db=0.00, mfg=44.91 ] C4 H3 Cl3 N O4 S4 - 361.801 0.88228565 22.46 (782.6123, 3291.96)(360.7928, 3558.37) FindByMolecularFeature C4 H3 Cl3 N O4 S4 7
C41 H62 N11 O [ C41 H62 N11 O, overall=34.22, db=0.00, mfg=68.44 ] C41 H62 N11 O + 724.5142 14.340285 34.22 (725.5214, 3710.63)(726.5233, 1833.68) FindByMolecularFeature C41 H62 N11 O 7
C42 H69 N4 S [ C42 H69 N4 S, overall=23.80, db=0.00, mfg=47.59 ] C42 H69 N4 S + 661.5225 0.8998571 23.8 (662.5317, 7095.19)(1324.0461, 4865.91) FindByMolecularFeature C42 H69 N4 S 7
C43 H77 N19 [ C43 H77 N19, overall=31.59, db=0.00, mfg=63.18 ] C43 H77 N19 + 859.6598 14.613572 31.59 (860.6675, 2630.38)(861.6709, 1622.68) FindByMolecularFeature C43 H77 N19 7
C45 H59 N8 O S [ C45 H59 N8 O S, overall=23.81, db=0.00, mfg=47.61 ] C45 H59 N8 O S + 759.4543 0.9022857 23.81 (782.4424, 32762.9)(777.4874, 19757.58)(778.5094, 6117.31)(779.4837, 16762.68) FindByMolecularFeature C45 H59 N8 O S 7
C48 H66 Cl N2 O2 S3 [ C48 H66 Cl N2 O2 S3, overall=36.21, db=0.00, mfg=72.42 ] C48 H66 Cl N2 O2 S3 - 833.3949 0.8908571 36.21 (832.3876, 6701.97)(833.3886, 4660.3)(834.3904, 4656.44)(835.3934, 2166.01)(836.3957, 3002.77) FindByMolecularFeature C48 H66 Cl N2 O2 S3 7
C5 H13 N O3 [ C5 H13 N O3, overall=43.83, db=0.00, mfg=87.66 ] C5 H13 N O3 + 135.0894 0.9325714 43.83 (118.086, 2732.67)(293.17, 5404.13)(294.1705, 1640.77)(136.0968, 29223.86)(137.1003, 1708.65) FindByMolecularFeature C5 H13 N O3 7
C5 H3 Cl3 O2 S5 [ C5 H3 Cl3 O2 S5, overall=18.01, db=0.00, mfg=36.02 ] C5 H3 Cl3 O2 S5 + 359.7774 0.8941429 18.01 (382.7668, 30300.32)(742.5464, 4608.78) FindByMolecularFeature C5 H3 Cl3 O2 S5 7
C5 H5 Cl3 O3 S3 [ C5 H5 Cl3 O3 S3, overall=23.80, db=0.00, mfg=47.60 ] C5 H5 Cl3 O3 S3 + 313.8427 0.8908571 23.8 (336.8332, 16153.5)(650.6693, 6977.62)(314.854, 2684.76) FindByMolecularFeature C5 H5 Cl3 O3 S3 7
C5 H9 O S3 [ C5 H9 O S3, overall=23.66, db=0.00, mfg=47.33 ] C5 H9 O S3 + 180.9818 0.8385714 23.66 (384.952, 2481.44)(181.9891, 17586.84)(182.9865, 5544.96) FindByMolecularFeature C5 H9 O S3 7
C51 H73 N11 O7 [ C51 H73 N11 O7, overall=47.55, db=0.00, mfg=95.10 ] C51 H73 N11 O7 + 951.5701 12.398572 47.55 (952.5766, 8689.66)(953.5804, 5311.62)(954.5848, 1865.42) FindByMolecularFeature C51 H73 N11 O7 7
C52 H71 N18 O3 [ C52 H71 N18 O3, overall=46.45, db=0.00, mfg=92.90 ] C52 H71 N18 O3 + 995.5967 12.398143 46.45 (996.6019, 7284.23)(997.6055, 4918.79)(998.6082, 1931.62) FindByMolecularFeature C52 H71 N18 O3 7
C6 H Cl N O2 [ C6 H Cl N O2, overall=23.53, db=0.00, mfg=47.06 ] C6 H Cl N O2 + 153.9705 0.83685714 23.53 (330.9288, 1986.05)(154.9778, 108301.96)(155.9752, 42985.28)(156.9772, 3729.38) FindByMolecularFeature C6 H Cl N O2 7
C6 H13 N2 S2 [ C6 H13 N2 S2, overall=23.81, db=0.00, mfg=47.62 ] C6 H13 N2 S2 + 177.0521 0.88742864 23.81 (200.0414, 34371.93)(178.0593, 10488.32) FindByMolecularFeature C6 H13 N2 S2 7
C6 H2 N2 O3 S [ C6 H2 N2 O3 S, overall=38.82, db=0.00, mfg=77.65 ] C6 H2 N2 O3 S - 181.9801 0.8711428 38.82 (180.9727, 33611.47)(181.9764, 1233.86)(182.9766, 853.63) FindByMolecularFeature C6 H2 N2 O3 S 7
C6 H5 Cl3 O3 S5 [ C6 H5 Cl3 O3 S5, overall=23.27, db=0.00, mfg=46.55 ] C6 H5 Cl3 O3 S5 + 389.7917 0.8942857 23.27 (390.7987, 26861.47)(780.5898, 7693.42) FindByMolecularFeature C6 H5 Cl3 O3 S5 7
C6 H5 O3 S [ C6 H5 O3 S, overall=23.77, db=0.00, mfg=47.54 ] C6 H5 O3 S + 156.9959 0.8161429 23.77 (158.0031, 24232.21)(175.0294, 7317.57) FindByMolecularFeature C6 H5 O3 S 7
C7 H10 N2 O2 +3.1648571 [ C7 H10 N2 O2, overall=44.67, db=0.00, mfg=89.35 ] C7 H10 N2 O2 +3.1648571 + 154.0746 3.1648571 44.67 (177.0641, 15848.47)(178.0669, 1794.69)(155.0818, 28838.04)(156.0852, 2783.07)(157.0881, 1678.27)(172.1069, 2881.41)(326.1813, 8080.54) FindByMolecularFeature C7 H10 N2 O2 7
C7 H18 Cl2 N6 O2 [ C7 H18 Cl2 N6 O2, overall=23.81, db=0.00, mfg=47.61 ] C7 H18 Cl2 N6 O2 + 288.0855 3.6941428 23.81 (311.0741, 4829.59)(306.1207, 3558.91) FindByMolecularFeature C7 H18 Cl2 N6 O2 7
C7 H6 Cl2 N4 O3 S5 [ C7 H6 Cl2 N4 O3 S5, overall=38.86, db=0.00, mfg=77.72 ] C7 H6 Cl2 N4 O3 S5 - 423.8422 0.8780001 38.86 (422.8348, 24014.62)(423.8376, 1243.23)(424.8324, 22594.95) FindByMolecularFeature C7 H6 Cl2 N4 O3 S5 7
C8 H18 N10 O4 [ C8 H18 N10 O4, overall=46.91, db=0.00, mfg=93.81 ] C8 H18 N10 O4 + 318.1503 0.9347143 46.91 (319.1576, 257484.06)(320.16, 41061.23)(321.1622, 7909.12)(322.1591, 1027.07) FindByMolecularFeature C8 H18 N10 O4 7
C8 H4 Cl2 O S5 [ C8 H4 Cl2 O S5, overall=23.81, db=0.00, mfg=47.62 ] C8 H4 Cl2 O S5 - 345.8262 0.8817143 23.81 (750.6624, 4129.26)(344.8193, 16052.2) FindByMolecularFeature C8 H4 Cl2 O S5 7
C9 H19 N O3 [ C9 H19 N O3, overall=48.64, db=0.00, mfg=97.27 ] C9 H19 N O3 + 189.1372 1.174 48.64 (212.1279, 13237.85)(190.1445, 139013.69)(191.1477, 15427.53)(192.1491, 1675.11) FindByMolecularFeature C9 H19 N O3 7
Carbidopa Carbidopa [ C10 H14 N2 O4, overall=43.22, db=43.22, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa + 226.0962 1.3982857 43.22 C07562 (209.0937, 3615.57)(227.103, 19256.23)(244.1302, 62192.18) FindByMolecularFeature C10 H14 N2 O4 7
Carbidopa +3.242 Carbidopa [ C10 H14 N2 O4, overall=70.50, db=70.50, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa +3.242 + 226.0966 3.242 70.5 C07562 (249.0854, 3387.92)(227.103, 12982.46)(228.1064, 2716.61) FindByMolecularFeature C10 H14 N2 O4 7
CAY10594 CAY10594 [ C26 H28 N4 O2, overall=92.36, db=92.36, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 - 488.2422 5.7262855 92.36 (487.2351, 9869.04)(488.2385, 2891.25)(489.236, 780.21) FindByMolecularFeature C26 H28 N4 O2 7
Chloraminophenamide Chloraminophenamide [ C6 H8 Cl N3 O4 S2, overall=75.03, db=75.03, CAS ID=121-30-2, KEGG ID=C07460, METLIN ID=66651 ] 121-30-2 Chloraminophenamide - 344.9825 3.663143 75.03 C07460 (343.9756, 8309.82)(344.9783, 1298.76)(345.9733, 4477.07)(346.9764, 860.07)(347.9717, 634.04) FindByMolecularFeature C6 H8 Cl N3 O4 S2 7
D-(+)-Cellobiose D-(+)-Cellobiose [ C12 H22 O11, overall=77.97, db=77.97, CAS ID=528-50-7, KEGG ID=, METLIN ID=5118, HMP ID=HMDB00055 ] 528-50-7 D-(+)-Cellobiose + 364.0983 1.0381429 77.97 (365.1059, 20645.94)(366.1121, 3301.51)(367.1204, 1223.41) FindByMolecularFeature C12 H22 O11 7 HMDB00055
Debrisoquine Debrisoquine [ C10 H13 N3, overall=45.26, db=45.26, CAS ID=1131-64-2, KEGG ID=C13650, METLIN ID=58453, HMP ID=HMDB06543 ] 1131-64-2 Debrisoquine + 192.1378 5.011571 45.26 C13650 (215.1286, 2057.85)(193.1441, 15412.11)(210.1703, 5972.57) FindByMolecularFeature C10 H13 N3 7 HMDB06543
Debromoaplysiatoxin -9.205714 Debromoaplysiatoxin [ C32 H48 O10, overall=93.43, db=93.43, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -9.205714 - 592.3243 9.205714 93.43 C05148 (1183.644, 6614.89)(1184.648, 4931.79)(1185.6559, 4586.38)(1186.6619, 2408.63)(591.317, 23456.97)(592.3204, 9520.19)(593.3264, 2275.94) FindByMolecularFeature C32 H48 O10 7
Deoxythymidine triphosphate (dTTP) Deoxythymidine triphosphate (dTTP) [ C10 H17 N2 O14 P3, overall=46.62, db=46.62, CAS ID=365-08-2, KEGG ID=C00459, METLIN ID=3577 ] 365-08-2 Deoxythymidine triphosphate (dTTP) - 542.0126 5.029143 46.62 C00459 (541.0047, 5278.62)(542.0086, 1014.43)(543.0024, 4407.63)(544.0022, 948.57)(544.9986, 1352.55) FindByMolecularFeature C10 H17 N2 O14 P3 7
Desmethylpirenzepine Desmethylpirenzepine [ C18 H19 N5 O2, overall=88.72, db=88.72, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine + 337.1525 6.435 88.72 (360.1418, 11212.05)(361.1456, 2545.82)(338.1598, 32131.84)(339.1646, 6725.42)(340.1734, 1343.54) FindByMolecularFeature C18 H19 N5 O2 7
Dihydroxycarteolol M2 +5.8594284 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=82.79, db=82.79, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +5.8594284 + 324.1689 5.8594284 82.79 (347.1582, 11270.36)(671.3226, 2378.71)(325.1762, 29204.0)(326.1802, 5900.24) FindByMolecularFeature C16 H24 N2 O5 7
Diphenylcarbazide +9.222143 Diphenylcarbazide [ C13 H14 N4 O, overall=46.41, db=46.41, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide +9.222143 + 242.1161 9.222143 46.41 C11232 (243.1235, 2534.13)(260.1498, 2191.11) FindByMolecularFeature C13 H14 N4 O 7
DMPO +1.3947142 DMPO [ C6 H11 N O, overall=86.98, db=86.98, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO +1.3947142 + 113.0841 1.3947142 86.98 (114.0912, 33764.69)(115.0947, 2804.51)(131.1179, 24087.73) FindByMolecularFeature C6 H11 N O 7
dTDP-D-glucuronate dTDP-D-glucuronate [ C16 H24 N2 O17 P2, overall=55.01, db=55.01, KEGG ID=C06017, METLIN ID=66343 ] dTDP-D-glucuronate + 600.0325 6.639 55.01 C06017 (601.0398, 66189.61)(602.0429, 13275.89) FindByMolecularFeature C16 H24 N2 O17 P2 7
Dyphylline Dyphylline [ C10 H14 N4 O4, overall=97.58, db=97.58, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline + 276.0828 1.0774285 97.58 C07819 (277.0901, 48179.91)(278.0935, 5918.7)(279.0971, 1218.41) FindByMolecularFeature C10 H14 N4 O4 7
Echitovenine Echitovenine [ C23 H28 N2 O4, overall=81.03, db=81.03, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ] Echitovenine + 396.2051 7.5175714 81.03 C11784 (419.1945, 8623.05)(420.1975, 2408.79)(397.2126, 15163.22)(398.2155, 4322.63) FindByMolecularFeature C23 H28 N2 O4 7
EPA (d5) EPA (d5) [ C20 H25 D5 O2, overall=57.09, db=57.09, Lipid ID=LMFA01030761, KEGG ID=C06428, METLIN ID=45772 ] EPA (d5) + 329.2382 12.4775715 57.09 C06428 (330.2446, 4891.26)(331.2465, 1928.57) FindByMolecularFeature C20 H25 D5 O2 7 LMFA01030761
Erosone Erosone [ C20 H16 O6, overall=68.13, db=68.13, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone - 352.0929 1.3882856 68.13 (351.0856, 12558.15)(352.0876, 1738.94)(353.0943, 1112.93) FindByMolecularFeature C20 H16 O6 7 LMPK12060010
Ethadione +3.3974285 Ethadione [ C7 H11 N O3, overall=85.28, db=85.28, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione +3.3974285 + 157.0744 3.3974285 85.28 C17724 (140.0709, 1389.86)(180.0646, 1923.6)(158.0817, 68440.56)(159.0853, 6112.72) FindByMolecularFeature C7 H11 N O3 7
Gln Pro Ala Gln Pro Ala [ C13 H22 N4 O5, overall=94.87, db=94.87, METLIN ID=23300 ] Gln Pro Ala + 314.1581 3.0368571 94.87 (337.1473, 137439.75)(338.1508, 19423.0)(339.1543, 5389.33)(315.1654, 83329.0)(316.1687, 11695.31)(317.1758, 3919.13)(332.1912, 2569.06) FindByMolecularFeature C13 H22 N4 O5 7
Graphinone +9.247428 Graphinone [ C16 H24 O5, overall=92.84, db=92.84, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone +9.247428 + 296.1639 9.247428 92.84 C09674 (279.1578, 1185.7)(615.3154, 52026.29)(616.3182, 19786.44)(617.3213, 4435.38)(297.1708, 24860.03)(298.1771, 3298.6)(299.184, 443.72) FindByMolecularFeature C16 H24 O5 7
Halaminol A +12.585856 Halaminol A [ C14 H29 N O, overall=82.54, db=82.54, Lipid ID=LMSP01080034, METLIN ID=53934 ] Halaminol A +12.585856 + 227.2256 12.585856 82.54 (228.2327, 12436.42)(229.2347, 2286.82) FindByMolecularFeature C14 H29 N O 7 LMSP01080034
Hippuristanolide -6.9550004 Hippuristanolide [ C30 H44 O6, overall=80.62, db=80.62, Lipid ID=LMST01090006, METLIN ID=84249 ] Hippuristanolide -6.9550004 - 546.3188 6.9550004 80.62 (545.3116, 11903.18)(546.3147, 4122.64)(547.3223, 2038.07) FindByMolecularFeature C30 H44 O6 7 LMST01090006
His Lys Cys His Lys Cys [ C15 H26 N6 O4 S, overall=94.68, db=94.68, METLIN ID=17560 ] His Lys Cys - 446.1957 6.607285 94.68 (445.1884, 12549.36)(446.1919, 2947.49)(447.1886, 1125.48) FindByMolecularFeature C15 H26 N6 O4 S 7
Histidylproline diketopiperazine Histidylproline diketopiperazine [ C12 H16 N4 O2, overall=46.39, db=46.39, CAS ID=53109-32-3, METLIN ID=58084, HMP ID=HMDB02053 ] 53109-32-3 Histidylproline diketopiperazine + 248.1268 5.2741427 46.39 (271.116, 5241.31)(266.1606, 3029.27) FindByMolecularFeature C12 H16 N4 O2 7 HMDB02053
Homaline Homaline [ C30 H42 N4 O2, overall=55.03, db=55.03, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ] 20410-93-9 Homaline + 512.3137 6.3937144 55.03 C10599 (513.3215, 116030.11)(514.3234, 6038.57) FindByMolecularFeature C30 H42 N4 O2 7
Icariside II Icariside II [ C27 H30 O10, overall=99.42, db=99.42, Lipid ID=LMPK12112003, METLIN ID=50419 ] Icariside II + 531.21 5.0168567 99.42 (532.2179, 129055.68)(533.2208, 38568.28)(534.2247, 8125.94) FindByMolecularFeature C27 H30 O10 7 LMPK12112003
Imidazoleacetic acid +1.0292857 Imidazoleacetic acid [ C5 H6 N2 O2, overall=87.61, db=87.61, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid +1.0292857 + 126.043 1.0292857 87.61 C02835 (275.0744, 9827.12)(127.0503, 34982.38)(128.053, 2480.42)(270.1184, 1629.15)(253.091, 2286.76) FindByMolecularFeature C5 H6 N2 O2 7 HMDB02024
Isocaespitol Isocaespitol [ C15 H25 Br2 Cl O2, overall=62.44, db=62.44, CAS ID=53915-39-2, KEGG ID=C17112, METLIN ID=71571 ] 53915-39-2 Isocaespitol - 475.9978 5.029286 62.44 C17112 (474.9907, 3470.59)(475.9913, 1503.77)(476.9871, 5197.58)(477.9886, 1200.05)(478.9785, 3035.34)(456.9804, 1062.57) FindByMolecularFeature C15 H25 Br2 Cl O2 7
Istamycin AO +5.4799995 Istamycin AO [ C13 H27 N3 O7, overall=72.84, db=72.84, KEGG ID=C17982, METLIN ID=71978 ] Istamycin AO +5.4799995 + 337.1862 5.4799995 72.84 C17982 (338.1949, 1670.0)(355.2208, 23464.21)(356.2231, 3160.69)(692.4052, 19490.1)(693.4092, 6899.35)(694.413, 2366.28) FindByMolecularFeature C13 H27 N3 O7 7
I-Urobilin +8.945572 I-Urobilin [ C33 H42 N4 O6, overall=89.32, db=89.32, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +8.945572 + 590.3107 8.945572 89.32 C05794 (613.3003, 7911.42)(614.304, 3864.11)(591.317, 12965.12)(592.3213, 5642.56)(593.3276, 1577.01) FindByMolecularFeature C33 H42 N4 O6 7 HMDB04160
Kukoamine D +6.202714 Kukoamine D [ C28 H42 N4 O6, overall=72.12, db=72.12, KEGG ID=C17618, METLIN ID=71821 ] Kukoamine D +6.202714 + 547.3391 6.202714 72.12 C17618 (548.3464, 100891.42)(549.3494, 19492.68)(550.3525, 1527.26) FindByMolecularFeature C28 H42 N4 O6 7
L-Alanine, N-propyl- +1.1217144 L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.83, db=87.83, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +1.1217144 + 131.0947 1.1217144 87.83 (154.0832, 2339.75)(132.1019, 55407.29)(133.1049, 3656.63)(263.1973, 30641.9)(264.2006, 4829.32) FindByMolecularFeature C6 H13 N O2 7
Leucyl-leucine Leucyl-leucine [ C12 H24 N2 O3, overall=97.84, db=97.84, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine + 244.1793 4.6015716 97.84 C11332 (267.168, 5573.96)(245.1867, 216281.61)(246.1897, 31374.9)(247.1916, 3701.76)(489.3639, 4732.5) FindByMolecularFeature C12 H24 N2 O3 7
L-Homotyrosine +3.0435712 L-Homotyrosine [ C10 H13 N O3, overall=96.02, db=96.02, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +3.0435712 + 195.0904 3.0435712 96.02 C18622 (218.0802, 1345.86)(196.0977, 1055946.0)(197.1011, 121345.88)(198.1033, 12590.23)(391.1855, 2803.67) FindByMolecularFeature C10 H13 N O3 7
Linatine Linatine [ C10 H17 N3 O5, overall=69.11, db=69.11, CAS ID=10139-06-7, KEGG ID=C05939, METLIN ID=63468 ] 10139-06-7 Linatine + 259.1178 1.3925713 69.11 C05939 (242.1107, 3926.34)(282.1094, 2718.13)(260.125, 93034.05)(261.1287, 13024.14)(262.13, 19494.28)(263.1234, 4026.31) FindByMolecularFeature C10 H17 N3 O5 7
L-isoleucyl-L-proline +3.835714 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=83.97, db=83.97, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +3.835714 + 228.1481 3.835714 83.97 (229.1555, 79516.48)(230.1588, 10669.86) FindByMolecularFeature C11 H20 N2 O3 7 HMDB11174
Lithocholate 3-O-glucuronide -7.807571 Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=97.73, db=97.73, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ] 75239-91-7 Lithocholate 3-O-glucuronide -7.807571 - 612.3509 7.807571 97.73 C03033 (611.3436, 10150.48)(612.3467, 3930.06)(613.3494, 917.61) FindByMolecularFeature C30 H48 O9 7 HMDB02513
lithocholic acid sulfate -8.729143 lithocholic acid sulfate [ C24 H40 O6 S, overall=92.03, db=92.03, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate -8.729143 - 456.2531 8.729143 92.03 (455.2455, 26109.68)(456.2491, 6987.34)(457.2489, 2367.63) FindByMolecularFeature C24 H40 O6 S 7 HMDB00907 LMST05020015
L-O-Methylthreonine L-O-Methylthreonine [ C5 H11 N O3, overall=30.97, db=30.97, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine + 133.074 1.33 30.97 (116.0706, 6434.69)(156.064, 3504.73)(289.1387, 4450.02)(134.0813, 9546.84)(135.0926, 2749.43) FindByMolecularFeature C5 H11 N O3 7
L-Urobilinogen -9.237285 L-Urobilinogen [ C33 H48 N4 O6, overall=95.28, db=95.28, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen -9.237285 - 596.3558 9.237285 95.28 C05789 (1191.706, 1709.21)(1192.711, 1149.77)(595.3485, 81987.34)(596.3515, 32367.82)(597.3545, 6949.37)(598.3578, 788.3) FindByMolecularFeature C33 H48 N4 O6 7
LY255283 +13.733571 LY255283 [ C19 H28 N4 O3, overall=62.48, db=62.48, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +13.733571 + 377.2442 13.733571 62.48 (360.237, 3070.0)(378.2512, 4794.5)(379.2507, 1612.57) FindByMolecularFeature C19 H28 N4 O3 7
LysoPE(0:0/16:0) LysoPE(0:0/16:0) [ C21 H44 N O7 P, overall=66.07, db=66.07, METLIN ID=62261, HMP ID=HMDB11473 ] LysoPE(0:0/16:0) - 499.2922 10.590428 66.07 (498.2849, 2730.82)(499.2866, 956.87) FindByMolecularFeature C21 H44 N O7 P 7 HMDB11473
Magnoshinin Magnoshinin [ C24 H30 O6, overall=72.45, db=72.45, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin - 414.2059 7.0899997 72.45 C10658 (413.1991, 4556.39)(414.2022, 1123.99) FindByMolecularFeature C24 H30 O6 7
Mescaline Mescaline [ C11 H17 N O3, overall=75.95, db=75.95, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline + 211.1217 6.2564282 75.95 C06546 (194.1182, 36605.23)(195.1234, 5615.63)(234.1114, 8910.39)(235.1216, 2193.23)(212.1291, 11135.71) FindByMolecularFeature C11 H17 N O3 7
Mesobilirubinogen -9.084714 Mesobilirubinogen [ C33 H44 N4 O6, overall=50.12, db=50.12, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen -9.084714 - 592.3244 9.084714 50.12 C05790 (1183.644, 3005.14)(1184.6475, 2187.12)(591.3169, 15875.12)(592.3205, 5747.36)(593.332, 15576.96)(594.336, 5202.26)(595.3393, 922.34) FindByMolecularFeature C33 H44 N4 O6 7 HMDB01898
Met His Gln Met His Gln [ C16 H26 N6 O5 S, overall=92.83, db=92.83, METLIN ID=21795 ] Met His Gln - 414.17 6.041143 92.83 (413.1622, 99191.91)(414.1655, 23694.13)(415.1634, 6278.24)(416.1653, 1655.06) FindByMolecularFeature C16 H26 N6 O5 S 7
Metamitron +3.4145715 Metamitron [ C10 H10 N4 O, overall=83.40, db=83.40, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +3.4145715 + 202.0851 3.4145715 83.4 C10930 (185.0815, 8106.59)(186.0839, 2090.14)(225.0761, 8035.88)(203.0924, 31517.98)(204.0959, 2936.62)(220.1178, 3142.66) FindByMolecularFeature C10 H10 N4 O 7
Methylmethionine sulfonium salt Methylmethionine sulfonium salt [ C6 H14 N O2 S, overall=44.77, db=44.77, CAS ID=1115-84-0, KEGG ID=C04078, METLIN ID=66110 ] 1115-84-0 Methylmethionine sulfonium salt + 146.0406 3.1157143 44.77 C04078 (147.0478, 2729.17)(164.0747, 4076.4) FindByMolecularFeature C6 H14 N O2 S 7
Minabeolide-2 Minabeolide-2 [ C29 H38 O5, overall=57.91, db=57.91, Lipid ID=LMST01160003, METLIN ID=84270 ] Minabeolide-2 + 483.2975 6.3882856 57.91 (484.3053, 121594.42)(485.3053, 3895.19) FindByMolecularFeature C29 H38 O5 7 LMST01160003
MRE-269 +8.602142 MRE-269 [ C25 H29 N3 O3, overall=97.53, db=97.53, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 +8.602142 + 419.2208 8.602142 97.53 (442.2102, 31730.48)(443.2132, 9096.96)(444.2164, 1160.7)(420.2282, 37655.25)(421.2312, 12099.79)(422.2339, 1589.17) FindByMolecularFeature C25 H29 N3 O3 7
Mycinamicin IV Mycinamicin IV [ C37 H61 N O11, overall=39.54, db=39.54, CAS ID=73684-71-6, KEGG ID=C18846, METLIN ID=72608 ] 73684-71-6 Mycinamicin IV - 755.4427 0.8917143 39.54 C18846 (754.4352, 7770.96)(755.4371, 2626.28)(756.4357, 4127.2)(757.4412, 1706.64)(758.4441, 3259.09) FindByMolecularFeature C37 H61 N O11 7
Myristic Acid ethyl ester -13.506571 Myristic Acid ethyl ester [ C16 H32 O2, overall=80.36, db=80.36, CAS ID=124-06-1, METLIN ID=45004 ] 124-06-1 Myristic Acid ethyl ester -13.506571 - 256.2397 13.506571 80.36 (255.2324, 8967.33)(256.2363, 2004.73) FindByMolecularFeature C16 H32 O2 7
Myxalamid B +13.286858 Myxalamid B [ C25 H39 N O3, overall=69.98, db=69.98, CAS ID=86934-10-3, KEGG ID=C12159, METLIN ID=69330 ] 86934-10-3 Myxalamid B +13.286858 + 423.2748 13.286858 69.98 C12159 (424.2825, 8944.8)(425.2866, 3301.93)(426.2805, 1492.33) FindByMolecularFeature C25 H39 N O3 7
N(alpha)-gamma-L-Glutamylhistamine +1.6255715 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=97.37, db=97.37, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine +1.6255715 + 240.1221 1.6255715 97.37 C04138 (263.1109, 123487.66)(264.1146, 15196.09)(265.1157, 2496.57)(241.1293, 23196.27)(242.1337, 4670.97)(243.1348, 4911.94)(258.1539, 17452.8)(259.1522, 3132.76)(260.1557, 3529.23) FindByMolecularFeature C10 H16 N4 O3 7
N-Acetyl-DL-methionine N-Acetyl-DL-methionine [ C7 H13 N O3 S, overall=73.77, db=73.77, CAS ID=1115-47-5, METLIN ID=62466, HMP ID=HMDB11745 ] 1115-47-5 N-Acetyl-DL-methionine + 191.0624 3.8884284 73.77 (174.0598, 2242.34)(214.0516, 3931.76)(192.0696, 16570.87)(193.0736, 1336.7) FindByMolecularFeature C7 H13 N O3 S 7 HMDB11745
N-Acetyl-D-quinovosamine N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=73.43, db=73.43, KEGG ID=C15481, METLIN ID=70939 ] N-Acetyl-D-quinovosamine + 205.0957 0.9452858 73.43 C15481 (188.0922, 8590.89)(189.0939, 1668.7)(206.103, 15780.03)(207.1094, 1700.58) FindByMolecularFeature C8 H15 N O5 7
N-Acetylimidazole N-Acetylimidazole [ C5 H6 N2 O, overall=85.65, db=85.65, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ] 2466-76-4 N-Acetylimidazole + 110.0464 1.3988571 85.65 C02560 (128.0818, 43905.27)(129.0827, 2953.68)(238.1267, 6907.55)(221.0994, 5588.99) FindByMolecularFeature C5 H6 N2 O 7
N-Acetyl-L-2-amino-6-oxopimelate N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=76.44, db=76.44, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ] N-Acetyl-L-2-amino-6-oxopimelate - 231.0736 1.3838571 76.44 C05539 (230.0679, 3156.55)(231.0677, 1066.01)(290.0873, 17910.67)(291.09, 3083.9) FindByMolecularFeature C9 H13 N O6 7
N-alpha-Acetyl-L-2,4-diaminobutyrate N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=59.45, db=59.45, KEGG ID=C19929, METLIN ID=73433 ] N-alpha-Acetyl-L-2,4-diaminobutyrate + 160.0858 1.0564286 59.45 C19929 (183.0756, 14358.04)(184.0731, 2194.22)(161.0935, 25230.47)(162.1053, 1872.36)(321.1775, 2570.7) FindByMolecularFeature C6 H12 N2 O3 7
N-decanoyl-L-Homoserine lactone N-decanoyl-L-Homoserine lactone [ C14 H25 N O3, overall=84.42, db=84.42, CAS ID=177315-87-6, METLIN ID=45310 ] 177315-87-6 N-decanoyl-L-Homoserine lactone + 255.1838 4.6920004 84.42 (256.1911, 20402.41)(257.1931, 3229.69)(273.2181, 3227.65) FindByMolecularFeature C14 H25 N O3 7
N-D-Ribosylpurine +1.108 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=80.90, db=80.90, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine +1.108 + 252.085 1.108 80.9 C15586 (275.074, 34898.87)(276.0777, 3692.64)(527.1592, 6505.63)(253.0925, 3632.05)(270.1189, 7367.25)(271.1237, 1543.95) FindByMolecularFeature C10 H12 N4 O4 7
N-D-Ribosylpurine +1.151 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=80.91, db=80.91, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine +1.151 + 252.0849 1.151 80.91 C15586 (275.0741, 35787.11)(276.0782, 3864.75)(527.1579, 5776.44)(253.0928, 3698.11)(270.1184, 5430.06) FindByMolecularFeature C10 H12 N4 O4 7
Nefazodone +7.0240006 Nefazodone [ C25 H32 Cl N5 O2, overall=45.10, db=45.10, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ] 83366-66-9 Nefazodone +7.0240006 + 469.2215 7.0240006 45.1 C07256 (492.2105, 2881.07)(470.2291, 11890.06)(471.2316, 3937.91) FindByMolecularFeature C25 H32 Cl N5 O2 7
Neoilludin A +6.4639997 Neoilludin A [ C15 H22 O6, overall=46.19, db=46.19, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A +6.4639997 + 298.1418 6.4639997 46.19 C19956 (321.1315, 6433.05)(299.1493, 2897.6) FindByMolecularFeature C15 H22 O6 7
N-Hydroxy-L-phenylalanine +5.4277143 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=73.28, db=73.28, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +5.4277143 + 181.0744 5.4277143 73.28 C19712 (164.0713, 14355.6)(165.0778, 1826.9)(182.0817, 43035.95)(183.0896, 3678.72) FindByMolecularFeature C9 H11 N O3 7
N-Methylpelletierine +3.6337144 N-Methylpelletierine [ C9 H17 N O, overall=85.78, db=85.78, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +3.6337144 + 172.1579 3.6337144 85.78 C06184 (173.1653, 57845.0)(174.1688, 6416.34) FindByMolecularFeature C9 H17 N O 7
N-Nitrosodi-n-butylamine N-Nitrosodi-n-butylamine [ C8 H18 N2 O, overall=86.83, db=86.83, CAS ID=924-16-3, KEGG ID=C19277, METLIN ID=72995 ] 924-16-3 N-Nitrosodi-n-butylamine + 158.1423 3.0057142 86.83 C19277 (181.1315, 4101.68)(159.1495, 89781.99)(160.1527, 9466.23)(317.2909, 32695.92)(318.2941, 6499.28) FindByMolecularFeature C8 H18 N2 O 7
Octylamine +4.911857 Octylamine [ C8 H19 N, overall=99.36, db=99.36, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ] 111-86-4 Octylamine +4.911857 + 129.152 4.911857 99.36 C01740 (130.1593, 231505.8)(131.1626, 22453.87)(132.1656, 1457.0) FindByMolecularFeature C8 H19 N 7
Olomoucine Olomoucine [ C15 H18 N6 O, overall=72.85, db=72.85, CAS ID=101622-51-9, METLIN ID=45229 ] 101622-51-9 Olomoucine + 320.1269 6.1715713 72.85 (303.1357, 1549.65)(343.1268, 3010.96)(321.1417, 12210.16)(322.1464, 2741.55) FindByMolecularFeature C15 H18 N6 O 7
Ornithine Ornithine [ C5 H12 N2 O2, overall=44.60, db=44.60, CAS ID=70-26-8, KEGG ID=C01602, METLIN ID=27, HMP ID=HMDB00214 ] 70-26-8 Ornithine + 154.0724 3.4264286 44.6 C01602 (137.0688, 8055.67)(155.0798, 8820.97) FindByMolecularFeature C5 H12 N2 O2 7 HMDB00214
Oxidized Latia luciferin Oxidized Latia luciferin [ C13 H22 O, overall=81.95, db=81.95, KEGG ID=C03527, METLIN ID=65996 ] Oxidized Latia luciferin + 216.1479 1.0215714 81.95 C03527 (217.1553, 16891.35)(218.1585, 2656.94) FindByMolecularFeature C13 H22 O 7
PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H69 O8 P, overall=48.27, db=48.27, Lipid ID=LMGP10010646, METLIN ID=81812 ] PA(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 768.4724 0.90171427 48.27 (791.4632, 13295.01)(792.4822, 9991.2)(793.4607, 16525.25)(794.4808, 6426.12)(786.5046, 11394.75) FindByMolecularFeature C45 H69 O8 P 7 LMGP10010646
para-Benzoquinone dioxime -1.385 para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=75.60, db=75.60, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime -1.385 - 138.0432 1.385 75.6 C19345 (275.0791, 2284.15)(335.103, 1379.81)(321.0818, 737.93)(137.0357, 10729.31)(138.037, 898.37)(139.0408, 1187.57) FindByMolecularFeature C6 H6 N2 O2 7
p-Coumaroylputrescine p-Coumaroylputrescine [ C13 H18 N2 O2, overall=78.22, db=78.22, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine + 251.1638 1.3964287 78.22 C18326 (252.1712, 81374.86)(253.1744, 17158.24) FindByMolecularFeature C13 H18 N2 O2 7
PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) [ C43 H72 N O8 P, overall=90.47, db=90.47, KEGG ID=C00350, METLIN ID=60606, HMP ID=HMDB09200 ] PE(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) + 391.7416 6.0095716 90.47 C00350 (392.7495, 11314.21)(393.7533, 1342.5)(784.4902, 51420.66)(785.4938, 19750.76)(786.4966, 5686.59) FindByMolecularFeature C43 H72 N O8 P 7 HMDB09200
PE(19:0/0:0) PE(19:0/0:0) [ C24 H50 N O7 P, overall=62.33, db=62.33, Lipid ID=LMGP02050028, METLIN ID=77694 ] PE(19:0/0:0) + 517.3104 5.7467146 62.33 (518.3178, 113469.62)(519.3208, 20031.54)(520.3245, 1851.62) FindByMolecularFeature C24 H50 N O7 P 7 LMGP02050028
PE(9:0/9:0)[U] +5.7701426 PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=88.04, db=88.04, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] +5.7701426 + 495.2974 5.7701426 88.04 (496.305, 258938.8)(497.3085, 53190.97)(498.3122, 4666.83) FindByMolecularFeature C23 H46 N O8 P 7 LMGP02010285
PE(O-16:0/15:0) PE(O-16:0/15:0) [ C36 H74 N O7 P, overall=38.51, db=38.51, Lipid ID=LMGP02020025, METLIN ID=77504 ] PE(O-16:0/15:0) + 663.5225 0.8982857 38.51 (664.5302, 11318.81)(1328.0516, 3473.09) FindByMolecularFeature C36 H74 N O7 P 7 LMGP02020025
pedilstatin pedilstatin [ C30 H40 O7, overall=82.67, db=82.67, KEGG ID=C09143, METLIN ID=53688 ] pedilstatin - 512.2788 8.2630005 82.67 C09143 (511.2715, 6033.56)(512.2762, 2050.37)(513.2749, 852.06) FindByMolecularFeature C30 H40 O7 7
PG(22:2(13Z,16Z)/0:0) +11.643714 PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=55.78, db=55.78, Lipid ID=LMGP04050027, METLIN ID=80015 ] PG(22:2(13Z,16Z)/0:0) +11.643714 + 564.3464 11.643714 55.78 (565.3543, 11069.42)(566.3562, 3191.32) FindByMolecularFeature C28 H53 O9 P 7 LMGP04050027
Phenylboronic acid Phenylboronic acid [ C6 H7 B O2, overall=39.77, db=39.77, CAS ID=98-80-6, KEGG ID=C16200, METLIN ID=71142 ] 98-80-6 Phenylboronic acid + 121.0583 1.199 39.77 C16200 (144.0479, 7125.99)(122.069, 5659.16)(260.1508, 2834.65)(243.1268, 2399.84) FindByMolecularFeature C6 H7 B O2 7
Phorbol 12-tiglate 13-decanoate Phorbol 12-tiglate 13-decanoate [ C35 H52 O8, overall=58.77, db=58.77, CAS ID=59086-92-9, KEGG ID=C09157, METLIN ID=67472 ] 59086-92-9 Phorbol 12-tiglate 13-decanoate + 600.3664 6.6380005 58.77 C09157 (601.3739, 63633.07)(602.3761, 5163.81) FindByMolecularFeature C35 H52 O8 7
Phorbol 12-tiglate 13-decanoate +6.721286 Phorbol 12-tiglate 13-decanoate [ C35 H52 O8, overall=69.42, db=69.42, CAS ID=59086-92-9, KEGG ID=C09157, METLIN ID=67472 ] 59086-92-9 Phorbol 12-tiglate 13-decanoate +6.721286 + 600.3667 6.721286 69.42 C09157 (601.374, 103724.23)(602.3763, 8820.17)(603.378, 9903.21) FindByMolecularFeature C35 H52 O8 7
Phytuberin -10.589714 Phytuberin [ C17 H26 O4, overall=79.96, db=79.96, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -10.589714 - 294.1825 10.589714 79.96 C09709 (293.1753, 7729.04)(294.1782, 1771.02) FindByMolecularFeature C17 H26 O4 7
PI(22:1(11Z)/0:0) +6.196 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=84.78, db=84.78, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +6.196 + 671.4025 6.196 84.78 (672.4103, 259681.83)(673.4132, 72167.29)(674.4149, 6730.15) FindByMolecularFeature C31 H59 O12 P 7 LMGP06050022
PI(O-16:0/0:0) PI(O-16:0/0:0) [ C25 H51 O11 P, overall=92.52, db=92.52, Lipid ID=LMGP06060003, METLIN ID=81200 ] PI(O-16:0/0:0) - 618.3371 9.240286 92.52 (617.3304, 20051.63)(618.3335, 7502.04)(619.3358, 1734.12) FindByMolecularFeature C25 H51 O11 P 7 LMGP06060003
Picolinic acid +1.2438571 Picolinic acid [ C6 H5 N O2, overall=87.36, db=87.36, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ] 98-98-6 Picolinic acid +1.2438571 + 123.0321 1.2438571 87.36 C10164 (124.0395, 163050.19)(125.043, 11088.31)(141.0667, 2578.3) FindByMolecularFeature C6 H5 N O2 7
Piperidine +1.9938571 Piperidine [ C5 H11 N, overall=87.61, db=87.61, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +1.9938571 + 85.0892 1.9938571 87.61 C01746 (86.0965, 37293.92)(87.1, 2396.22)(103.1229, 3883.5) FindByMolecularFeature C5 H11 N 7
Practolol +4.0452857 Practolol [ C14 H22 N2 O3, overall=84.15, db=84.15, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ] 6673-35-4 Practolol +4.0452857 + 283.19 4.0452857 84.15 C11696 (284.1976, 31963.17)(285.2005, 4715.43) FindByMolecularFeature C14 H22 N2 O3 7
Pregna-4,16-diene-3,11,20-trione Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=75.21, db=75.21, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione - 326.1909 10.583285 75.21 C15146 (325.1835, 16111.38)(326.1869, 3674.17)(327.1851, 1204.4) FindByMolecularFeature C21 H26 O3 7
Prilocaine +5.0662856 Prilocaine [ C13 H20 N2 O, overall=68.11, db=68.11, CAS ID=721-50-6, KEGG ID=C07531, METLIN ID=2073 ] 721-50-6 Prilocaine +5.0662856 + 237.1844 5.0662856 68.11 C07531 (238.1918, 7073.47)(239.1946, 1892.53) FindByMolecularFeature C13 H20 N2 O 7
Pro Glu +1.6348572 Pro Glu [ C10 H16 N2 O5, overall=40.04, db=40.04, METLIN ID=23678 ] Pro Glu +1.6348572 + 244.1073 1.6348572 40.04 (227.1032, 1942.08)(267.0966, 2271.87)(245.1146, 14274.43)(506.2448, 1236.76) FindByMolecularFeature C10 H16 N2 O5 7
Pro His Pro His [ C11 H16 N4 O3, overall=66.22, db=66.22, METLIN ID=23643 ] Pro His + 252.123 1.1188571 66.22 (253.1302, 46353.06)(254.1328, 5910.67)(255.1309, 8048.63) FindByMolecularFeature C11 H16 N4 O3 7
Proscillaridin A -8.847143 Proscillaridin A [ C30 H42 O8, overall=89.47, db=89.47, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -8.847143 - 590.3082 8.847143 89.47 C12816 (589.3009, 6102.67)(590.3042, 2706.87)(591.308, 577.03) FindByMolecularFeature C30 H42 O8 7 LMST01130008
Pymetrozine Pymetrozine [ C10 H11 N5 O, overall=82.86, db=82.86, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ] 123312-89-0 Pymetrozine + 217.0964 1.392143 82.86 C18590 (240.0888, 8292.01)(241.0868, 1683.9)(218.1036, 10936.84)(219.1046, 1615.5)(435.1957, 2682.17) FindByMolecularFeature C10 H11 N5 O 7
Pyrithiobac Pyrithiobac [ C13 H11 Cl N2 O4 S, overall=39.32, db=39.32, CAS ID=123343-16-8, KEGG ID=C18805, METLIN ID=72573 ] 123343-16-8 Pyrithiobac + 326.0147 4.137572 39.32 C18805 (349.0037, 7396.7)(327.0222, 4382.51) FindByMolecularFeature C13 H11 Cl N2 O4 S 7
Salicin Salicin [ C13 H18 O7, overall=82.58, db=82.58, CAS ID=138-52-3, KEGG ID=C01451, METLIN ID=6948, HMP ID=HMDB03546 ] 138-52-3 Salicin - 332.1128 5.602857 82.58 C01451 (331.1055, 159950.23)(332.1091, 31464.22)(333.1117, 5542.77)(334.1131, 620.32) FindByMolecularFeature C13 H18 O7 7 HMDB03546
Scopolin Scopolin [ C16 H18 O9, overall=97.22, db=97.22, CAS ID=531-44-2, KEGG ID=C01527, METLIN ID=64175 ] 531-44-2 Scopolin - 354.0943 5.6029997 97.22 C01527 (353.087, 29612.82)(354.0904, 5731.14)(355.0915, 934.98) FindByMolecularFeature C16 H18 O9 7
Ser-Ser-OH Ser-Ser-OH [ C12 H14 N2 O8, overall=62.05, db=62.05, METLIN ID=65143 ] Ser-Ser-OH - 360.081 1.2417144 62.05 (359.074, 12273.29)(360.0776, 1678.63)(361.0735, 4663.37)(362.076, 480.47)(341.0646, 3249.54) FindByMolecularFeature C12 H14 N2 O8 7
SM(d16:0/22:0) SM(d16:0/22:0) [ C43 H90 N2 O6 P, overall=31.69, db=31.69, Lipid ID=LMSP03010063, METLIN ID=83763 ] SM(d16:0/22:0) + 738.6676 0.9038571 31.69 (761.6571, 8005.64)(756.701, 4963.01) FindByMolecularFeature C43 H90 N2 O6 P 7 LMSP03010063
Solanine Solanine [ C45 H73 N O15, overall=70.77, db=70.77, CAS ID=20562-02-1, KEGG ID=C10820, METLIN ID=68606 ] 20562-02-1 Solanine + 433.7522 6.025143 70.77 C10820 (434.7597, 9534.28)(435.7635, 1584.55)(868.5116, 38781.08)(869.5135, 17976.15)(870.5182, 4609.51) FindByMolecularFeature C45 H73 N O15 7
Steryl sulfate Steryl sulfate [ C17 H28 O4 S, overall=91.03, db=91.03, KEGG ID=C02195, METLIN ID=65725 ] Steryl sulfate - 388.1907 6.106 91.03 C02195 (387.1831, 9594.88)(388.1864, 1926.94)(389.1859, 749.4) FindByMolecularFeature C17 H28 O4 S 7
Stoloniferone A Stoloniferone A [ C28 H42 O3, overall=93.46, db=93.46, Lipid ID=LMST01031071, METLIN ID=84021 ] Stoloniferone A - 426.3119 13.725428 93.46 (425.3046, 39239.31)(426.3079, 11126.88)(427.3114, 2134.08) FindByMolecularFeature C28 H42 O3 7 LMST01031071
Symphytine +5.696143 Symphytine [ C20 H31 N O6, overall=61.67, db=61.67, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ] 22571-95-5 Symphytine +5.696143 + 381.2127 5.696143 61.67 C10409 (399.2466, 32255.69)(400.2516, 4920.24)(780.4577, 9601.12)(781.4626, 3657.22)(782.4649, 1572.32) FindByMolecularFeature C20 H31 N O6 7
Tetradecyl sulfate +9.541 Tetradecyl sulfate [ C14 H30 O4 S, overall=45.38, db=45.38, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ] 139-88-8 Tetradecyl sulfate +9.541 + 294.1855 9.541 45.38 D06882 (317.1749, 3593.4)(312.2197, 2285.35) FindByMolecularFeature C14 H30 O4 S 7
Tetranor-PGF1alpha Tetranor-PGF1alpha [ C16 H28 O5, overall=84.11, db=84.11, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha + 300.1944 8.323 84.11 (283.1903, 2458.93)(323.1831, 44932.59)(324.1869, 8886.52)(301.2016, 12848.46)(318.228, 24809.68)(319.2308, 6407.59) FindByMolecularFeature C16 H28 O5 7 LMFA03010213
TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=56.65, db=56.65, Lipid ID=LMGL03010450, METLIN ID=36949 ] TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] - 920.7164 13.431857 56.65 (919.7077, 1861.69)(920.7124, 1136.56)(921.711, 1277.84) FindByMolecularFeature C57 H94 O6 7 LMGL03010450
TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721715 TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=52.15, db=52.15, Lipid ID=LMGL03010450, METLIN ID=36949 ] TG(17:2(9Z,12Z)/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721715 - 920.7167 13.721715 52.15 (919.7094, 2292.22)(920.7116, 1545.93)(921.71, 1469.25) FindByMolecularFeature C57 H94 O6 7 LMGL03010450
Thalicsessine -11.1851425 Thalicsessine [ C22 H27 N O4, overall=67.86, db=67.86, CAS ID=113807-86-6, KEGG ID=C08714, METLIN ID=67148 ] 113807-86-6 Thalicsessine -11.1851425 - 429.2134 11.1851425 67.86 C08714 (428.2061, 8286.16)(429.2099, 2744.96) FindByMolecularFeature C22 H27 N O4 7
Thiobenzamide S,S-dioxide -1.7027142 Thiobenzamide S,S-dioxide [ C7 H7 N O2 S, overall=97.23, db=97.23, KEGG ID=C16285, METLIN ID=71173 ] Thiobenzamide S,S-dioxide -1.7027142 - 215.0252 1.7027142 97.23 C16285 (214.0176, 27866.34)(215.0205, 2582.35)(216.0182, 1038.81) FindByMolecularFeature C7 H7 N O2 S 7
Thiodiacetic acid -1.3465713 Thiodiacetic acid [ C4 H6 O4 S, overall=98.24, db=98.24, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid -1.3465713 - 210.0195 1.3465713 98.24 C14872 (209.0122, 35472.52)(210.0156, 2944.78)(211.0118, 2344.44) FindByMolecularFeature C4 H6 O4 S 7
Thr Leu Thr Leu [ C10 H20 N2 O4, overall=95.85, db=95.85, METLIN ID=24000 ] Thr Leu + 232.1429 3.6604288 95.85 (255.1322, 5583.25)(256.1268, 1323.26)(487.2754, 2551.61)(233.1506, 283917.12)(234.1535, 34230.5)(235.1546, 4595.39)(465.2919, 6245.67)(466.2938, 1739.8) FindByMolecularFeature C10 H20 N2 O4 7
Triacetin +3.9038575 Triacetin [ C9 H14 O6, overall=44.15, db=44.15, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +3.9038575 + 218.0804 3.9038575 44.15 (241.0702, 5408.31)(219.0872, 5934.75) FindByMolecularFeature C9 H14 O6 7 LMGL03012615
URB602 +6.969571 URB602 [ C19 H21 N O2, overall=47.71, db=47.71, CAS ID=565460-15-3, METLIN ID=45062 ] 565460-15-3 URB602 +6.969571 + 295.1554 6.969571 47.71 (613.2997, 69274.53)(614.3029, 25508.19)(615.3122, 14714.82)(296.1634, 29821.48)(297.168, 4966.19) FindByMolecularFeature C19 H21 N O2 7
Uric acid Uric acid [ C5 H4 N4 O3, overall=96.82, db=96.82, CAS ID=69-93-2, KEGG ID=C00366, METLIN ID=88, HMP ID=HMDB00289 ] 69-93-2 Uric acid - 168.0285 1.3782856 96.82 C00366 (335.0487, 25007.24)(336.0526, 4125.54)(337.0594, 2016.6)(167.021, 105201.78)(168.0239, 6519.01)(169.0203, 2480.97) FindByMolecularFeature C5 H4 N4 O3 7 HMDB00289
Val Leu -4.104714 Val Leu [ C11 H22 N2 O3, overall=99.88, db=99.88, METLIN ID=23950 ] Val Leu -4.104714 - 230.1625 4.104714 99.88 (459.3175, 2656.79)(229.1557, 82325.55)(230.1586, 10836.8)(231.1611, 957.14) FindByMolecularFeature C11 H22 N2 O3 7
Westiellamide Westiellamide [ C27 H42 N6 O6, overall=75.61, db=75.61, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ] 131998-54-4 Westiellamide + 546.3212 8.834856 75.61 C15739 (569.3085, 1694.32)(547.3272, 18721.61)(548.3311, 6531.52)(549.3352, 1687.49) FindByMolecularFeature C27 H42 N6 O6 7
(+)-Eudesmin -6.652333 (+)-Eudesmin [ C22 H26 O6, overall=85.24, db=85.24, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -6.652333 - 386.1752 6.652333 85.24 C10561 (385.1679, 7963.61)(386.1712, 2042.07)(387.1716, 580.42)(445.1884, 936.2) FindByMolecularFeature C22 H26 O6 6
(+)-Veraguensin -6.917 (+)-Veraguensin [ C22 H28 O5, overall=78.51, db=78.51, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ] 19950-55-1 (+)-Veraguensin -6.917 - 372.1962 6.917 78.51 C10892 (371.1889, 9758.51)(372.1927, 2359.32)(373.1918, 785.19) FindByMolecularFeature C22 H28 O5 6
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.206 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=84.93, db=84.93, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.206 + 257.1995 5.206 84.93 (258.2068, 10189.53)(259.2096, 1802.28) FindByMolecularFeature C14 H24 O3 6 LMFA02010016
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0485 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.27, db=99.27, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0485 + 425.3144 9.0485 99.27 (426.3217, 1043468.56)(427.3254, 293954.06)(428.3277, 48785.56)(429.3303, 6306.27) FindByMolecularFeature C24 H40 O5 6
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.7631664 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.12, db=98.12, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.7631664 - 408.2863 7.7631664 98.12 (815.5676, 128920.26)(816.571, 67092.48)(817.5739, 19639.06)(818.577, 4123.46)(819.5788, 850.38)(407.2798, 561262.9)(408.2827, 158349.06)(409.2852, 23816.84)(410.2879, 3485.79)(453.2845, 46732.92)(454.2875, 13641.31)(455.2908, 2848.99) FindByMolecularFeature C24 H40 O5 6
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -9.061 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.08, db=98.08, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -9.061 - 408.2863 9.061 98.08 (815.568, 219419.08)(816.5711, 116028.91)(817.5742, 34994.11)(818.5758, 7729.39)(819.5778, 1332.29)(407.2799, 532640.75)(408.2827, 152060.75)(409.2855, 22989.37)(410.2884, 2977.4)(467.2971, 752.97)(453.2843, 59272.53)(454.2879, 17103.24)(455.2904, 3605.16)(456.293, 466.83) FindByMolecularFeature C24 H40 O5 6
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone [ C19 H18 O3, overall=82.81, db=82.81, CAS ID=52490-15-0, KEGG ID=C15049, METLIN ID=70543 ] 52490-15-0 (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone + 316.1083 11.979833 82.81 C15049 (317.1156, 8412.35)(318.118, 1601.22) FindByMolecularFeature C19 H18 O3 6
(3R)-3-isopropenyl-6-oxoheptanoic acid -5.1804996 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=99.38, db=99.38, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid -5.1804996 - 244.1307 5.1804996 99.38 C11405 (243.1235, 98357.09)(244.1267, 13000.99)(245.13, 1986.06) FindByMolecularFeature C10 H16 O3 6 LMFA01060179
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate [ C6 H8 O6, overall=99.83, db=99.83, KEGG ID=C04471, METLIN ID=66189 ] (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate - 176.0321 1.6888332 99.83 C04471 (175.0249, 126500.88)(176.0282, 8612.79)(177.0306, 2295.64)(157.0142, 16867.35)(158.017, 1411.91) FindByMolecularFeature C6 H8 O6 6
(5-Phenyl-1,2,4-triazol-3-yl)urea +1.5748333 (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=45.98, db=45.98, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea +1.5748333 + 203.0802 1.5748333 45.98 C15383 (226.0696, 11183.33)(204.0874, 17491.58) FindByMolecularFeature C9 H9 N5 O 6
(R)-AMAA (R)-AMAA [ C6 H8 N2 O4, overall=45.60, db=45.60, KEGG ID=C13739, METLIN ID=69672 ] (R)-AMAA + 172.0486 1.2565001 45.6 C13739 (195.038, 5390.83)(173.0563, 8902.63)(190.0835, 5459.53) FindByMolecularFeature C6 H8 N2 O4 6
?,?-Trehalose -1.0086666 ?,?-Trehalose [ C12 H22 O11, overall=80.65, db=80.65, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ] 99-20-7 ?,?-Trehalose -1.0086666 - 342.1153 1.0086666 80.65 C01083 (341.1081, 7248.67)(342.1113, 1142.17)(387.1091, 1909.5) FindByMolecularFeature C12 H22 O11 6
1,1-Cyclopropanedicarboxylic acid 1,1-Cyclopropanedicarboxylic acid [ C5 H6 O4, overall=31.81, db=31.81, CAS ID=598-10-7, METLIN ID=3714 ] 598-10-7 1,1-Cyclopropanedicarboxylic acid - 130.0282 0.9611667 31.81 (259.0499, 1387.11)(129.0176, 5701.57) FindByMolecularFeature C5 H6 O4 6
1,3-Butadiene 1,3-Butadiene [ C4 H6, overall=87.96, db=87.96, CAS ID=106-99-0, KEGG ID=C16450, METLIN ID=71203 ] 106-99-0 1,3-Butadiene + 54.047 1.2868333 87.96 C16450 (131.0836, 1440.57)(55.0543, 2205.25)(72.0808, 109888.54)(73.0841, 5481.2) FindByMolecularFeature C4 H6 6
1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol) 1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol) [ C41 H71 N O4, overall=47.02, db=47.02, KEGG ID=C13845, METLIN ID=36633 ] 1,3-di-(octadec-9Z-enoyl)-(1-cyano-2-methylene-propane-1,3-diol) + 641.5396 0.9008333 47.02 C13845 (664.5269, 15515.94)(1306.0742, 7173.24)(1301.1174, 2447.8)(1302.1284, 2277.96)(1303.1123, 3108.98) FindByMolecularFeature C41 H71 N O4 6
1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5 1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5 [ C37 H67 D5 O5, overall=53.82, db=53.82, Lipid ID=LMGL02010312, CAS ID=, METLIN ID=4687 ] 1,3-Diheptadecanoyl-2-hydroxy-sn-glycerol-d5 - 601.5679 0.8905 53.82 (1202.1324, 1145.35)(600.5627, 5213.29)(601.5533, 2230.98)(602.568, 4488.74) FindByMolecularFeature C37 H67 D5 O5 6 LMGL02010312
10,11-dihydroxy stearic acid +10.657666 10,11-dihydroxy stearic acid [ C18 H36 O4, overall=70.32, db=70.32, Lipid ID=LMFA01050092, METLIN ID=35469 ] 10,11-dihydroxy stearic acid +10.657666 + 338.2435 10.657666 70.32 (339.2508, 7582.69)(340.2547, 2277.98) FindByMolecularFeature C18 H36 O4 6 LMFA01050092
101.9898@0.81883335 101.9898@0.81883335 + 101.9898 0.81883335 (102.9976, 3795.45)(120.0235, 45348.56) FindByMolecularFeature 6
1033.2607@0.8901666 1033.2607@0.8901666 - 1033.2607 0.8901666 (1032.2534, 4213.58)(1033.2542, 2299.77)(1034.2502, 3614.91)(1035.2496, 1632.25)(1036.2499, 3509.92) FindByMolecularFeature 6
1039.2518@0.89066666 1039.2518@0.89066666 - 1039.2518 0.89066666 (1038.2445, 3476.96)(1039.2411, 2062.41)(1040.2404, 3764.52)(1041.2477, 1505.14)(1042.2369, 4885.93)(1043.2349, 1381.16)(1044.2338, 6176.77) FindByMolecularFeature 6
1043.2467@0.8904999 1043.2467@0.8904999 - 1043.2467 0.8904999 (1042.2395, 5410.0)(1043.2372, 2062.43)(1044.2327, 6669.06)(1045.2343, 2494.71)(1046.2294, 5973.34)(1047.2336, 1463.1)(1048.2277, 4135.22) FindByMolecularFeature 6
1140.7239@10.610666 1140.7239@10.610666 + 1140.7239 10.610666 (1141.7316, 7941.73)(1142.7343, 5543.26)(1143.7336, 2450.7) FindByMolecularFeature 6
1159.1783@0.8898333 1159.1783@0.8898333 - 1159.1783 0.8898333 (1158.1711, 3015.9)(1159.1718, 2245.64)(1160.1626, 3242.63) FindByMolecularFeature 6
119.959@0.88299996 119.959@0.88299996 + 119.959 0.88299996 (142.9481, 29237.38)(120.9662, 6672.12) FindByMolecularFeature 6
11-lauroleic acid +12.448833 11-lauroleic acid [ C12 H22 O2, overall=79.90, db=79.90, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid +12.448833 + 198.1622 12.448833 79.9 (419.3166, 1736.84)(199.1694, 7677.34)(200.1726, 1439.98) FindByMolecularFeature C12 H22 O2 6 LMFA01030043
11-Methyl-9Z,12-tridecadienyl acetate +10.393166 11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=83.43, db=83.43, Lipid ID=LMFA05000328, METLIN ID=46279 ] 11-Methyl-9Z,12-tridecadienyl acetate +10.393166 + 252.2095 10.393166 83.43 (253.2168, 13497.25)(254.2201, 1963.38)(270.2411, 1584.3) FindByMolecularFeature C16 H28 O2 6 LMFA05000328
1278.7987@10.5885 1278.7987@10.5885 - 1278.7987 10.5885 (1277.792, 2670.22)(1278.7953, 1922.85)(1279.7952, 1564.88) FindByMolecularFeature 6
1288.8271@10.588833 1288.8271@10.588833 - 1288.8271 10.588833 (1287.8206, 1882.94)(1288.824, 1623.34)(1289.8267, 904.71) FindByMolecularFeature 6
12a-Hydroxyisomillettone 12a-Hydroxyisomillettone [ C22 H18 O7, overall=62.73, db=62.73, Lipid ID=LMPK12060038, METLIN ID=48049 ] 12a-Hydroxyisomillettone - 394.1058 9.453334 62.73 (393.0991, 2639.55)(394.1037, 730.71)(395.0996, 748.53) FindByMolecularFeature C22 H18 O7 6 LMPK12060038
12R-HETrE 12R-HETrE [ C20 H34 O3, overall=72.25, db=72.25, Lipid ID=LMFA03050012, METLIN ID=36270 ] 12R-HETrE + 322.2484 12.190833 72.25 (345.2383, 8345.33)(667.4847, 2420.82)(323.256, 26057.52)(324.2596, 6240.7) FindByMolecularFeature C20 H34 O3 6 LMFA03050012
139.9546@0.83833337 139.9546@0.83833337 + 139.9546 0.83833337 (140.9619, 52660.84)(141.9592, 14046.5)(142.963, 1424.5) FindByMolecularFeature 6
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.560501 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=58.72, db=58.72, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -11.560501 - 340.206 11.560501 58.72 C15090 (339.1987, 11927.31)(340.202, 1142.45)(341.2014, 1460.64) FindByMolecularFeature C22 H28 O3 6
17-trifluoromethylphenyl trinor PGF2? isopropyl ester 17-trifluoromethylphenyl trinor PGF2? isopropyl ester [ C27 H37 F3 O5, overall=48.75, db=48.75, METLIN ID=64687 ] 17-trifluoromethylphenyl trinor PGF2? isopropyl ester + 498.2551 10.1414995 48.75 (499.2624, 8179.18)(500.2651, 2851.48) FindByMolecularFeature C27 H37 F3 O5 6
1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)- 1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)- [ C15 H19 N3 O5, overall=82.67, db=82.67, CAS ID=154605-59-1, METLIN ID=1477 ] 154605-59-1 1H-1,2,4-Triazole-1-propanoic acid, 4,5-dihydro-3-(1-hydroxyethyl)-5-oxo-4-(2-phenoxyethyl)- + 321.133 3.6353333 82.67 (322.1395, 13120.98)(323.1429, 2746.86) FindByMolecularFeature C15 H19 N3 O5 6
1-Hydroxyhexane-1,2,6-tricarboxylate 1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=47.17, db=47.17, KEGG ID=C16600, METLIN ID=71256 ] 1-Hydroxyhexane-1,2,6-tricarboxylate - 234.0743 1.382 47.17 C16600 (467.1423, 1145.62)(233.067, 5605.35)(293.0876, 2929.63)(294.0891, 716.03)(215.0568, 3205.99)(216.056, 1062.64) FindByMolecularFeature C9 H14 O7 6
2(3H)-Furanone 2(3H)-Furanone [ C4 H4 O2, overall=85.09, db=85.09, CAS ID=20825-71-2, KEGG ID=C17602, METLIN ID=71807 ] 20825-71-2 2(3H)-Furanone + 84.0207 0.95049995 85.09 C17602 (85.0284, 4223.67)(102.0544, 27076.47)(103.0574, 1629.83)(186.0781, 2166.88) FindByMolecularFeature C4 H4 O2 6
2,2-Dimethyl Succinic acid 2,2-Dimethyl Succinic acid [ C6 H10 O4, overall=86.29, db=86.29, Lipid ID=LMFA01170080, CAS ID=597-43-3, METLIN ID=6473, HMP ID=HMDB02074 ] 597-43-3 2,2-Dimethyl Succinic acid + 146.0585 3.9573333 86.29 (129.0548, 13994.66)(169.0475, 48240.56)(170.0512, 3695.64)(147.0656, 16473.23)(164.0922, 6341.68) FindByMolecularFeature C6 H10 O4 6 HMDB02074 LMFA01170080
2,3-dinor, 6-keto-PGF1? 2,3-dinor, 6-keto-PGF1? [ C18 H30 O6, overall=58.15, db=58.15, Lipid ID=LMFA03010089, METLIN ID=36156 ] 2,3-dinor, 6-keto-PGF1? + 359.231 10.6275 58.15 (360.2383, 6435.55)(361.2399, 2593.2) FindByMolecularFeature C18 H30 O6 6 LMFA03010089
2,4-Dichloro-3-oxoadipate 2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=54.69, db=54.69, KEGG ID=C18244, METLIN ID=72090 ] 2,4-Dichloro-3-oxoadipate - 287.9814 0.8306666 54.69 C18244 (286.9741, 10117.09)(287.9759, 3384.01) FindByMolecularFeature C6 H6 Cl2 O5 6
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=53.44, db=53.44, Lipid ID=LMPK12120225, METLIN ID=52029 ] 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone + 298.1172 3.6858332 53.44 (321.1061, 3120.25)(299.1245, 4848.52)(300.1368, 1575.69) FindByMolecularFeature C18 H18 O4 6 LMPK12120225
2-Amino-2-methylbutanoate 2-Amino-2-methylbutanoate [ C5 H11 N O2, overall=86.45, db=86.45, KEGG ID=C03571, METLIN ID=66000 ] 2-Amino-2-methylbutanoate - 117.0791 1.2745 86.45 C03571 (116.0719, 23191.23)(117.0757, 1045.35) FindByMolecularFeature C5 H11 N O2 6
2-amino-4'-hydroxy-Propiophenone +1.397 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=52.10, db=52.10, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +1.397 + 165.0793 1.397 52.1 (166.0867, 37515.29)(167.0852, 9478.99)(183.1133, 12673.58)(331.1629, 4798.15) FindByMolecularFeature C9 H11 N O2 6
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=49.15, db=49.15, METLIN ID=5984, HMP ID=HMDB01073 ] 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate + 526.9897 6.4366665 49.15 (527.997, 107829.67)(529.0, 5810.79) FindByMolecularFeature C9 H16 N5 O15 P3 6 HMDB01073
2-Amino-5-oxohexanoate +3.3771667 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=46.52, db=46.52, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +3.3771667 + 145.0745 3.3771667 46.52 C05825 (168.0644, 3097.24)(146.0816, 20556.87)(291.1544, 2118.25) FindByMolecularFeature C6 H11 N O3 6
2-C-Methyl-D-erythritol 4-phosphate 2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=49.47, db=49.47, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ] 2-C-Methyl-D-erythritol 4-phosphate - 216.0399 0.9306667 49.47 C11434 (215.0327, 87229.03)(216.0362, 7095.38)(217.0301, 33680.08)(275.0551, 1642.34) FindByMolecularFeature C5 H13 O7 P 6
2E,4E-Hexadienyl acetate 2E,4E-Hexadienyl acetate [ C8 H12 O2, overall=84.39, db=84.39, Lipid ID=LMFA05000228, METLIN ID=46179 ] 2E,4E-Hexadienyl acetate + 140.084 1.3948334 84.39 (303.1543, 7353.52)(304.1503, 2538.68)(158.1179, 78332.55)(159.1205, 9257.96) FindByMolecularFeature C8 H12 O2 6 LMFA05000228
2methyl-3-ketovaleric acid +1.1388334 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=47.61, db=47.61, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid +1.1388334 + 116.0475 1.1388334 47.61 (99.0441, 13623.36)(117.0548, 11581.32)(134.0811, 3972.49)(250.13, 4736.5) FindByMolecularFeature C5 H8 O3 6 LMFA01060192
2-methyl-tridecanedioic acid +8.999667 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=47.64, db=47.64, Lipid ID=LMFA01170015, METLIN ID=74906 ] 2-methyl-tridecanedioic acid +8.999667 + 275.2078 8.999667 47.64 (276.2151, 20330.06)(277.2097, 3768.06) FindByMolecularFeature C14 H26 O4 6 LMFA01170015
2-O-Acetylpseudolycorine 2-O-Acetylpseudolycorine [ C18 H21 N O5, overall=72.86, db=72.86, KEGG ID=C12237, METLIN ID=69384 ] 2-O-Acetylpseudolycorine + 331.1423 3.768 72.86 C12237 (332.1496, 10531.76)(333.1532, 3013.61) FindByMolecularFeature C18 H21 N O5 6
3-(Pyrazol-1-yl)-L-alanine 3-(Pyrazol-1-yl)-L-alanine [ C6 H9 N3 O2, overall=73.41, db=73.41, CAS ID=10162-27-3, KEGG ID=C01162, METLIN ID=65565 ] 10162-27-3 3-(Pyrazol-1-yl)-L-alanine + 155.07 1.5820001 73.41 C01162 (333.1305, 5911.68)(156.0773, 44058.0)(157.0848, 3760.0)(311.1462, 1269.16) FindByMolecularFeature C6 H9 N3 O2 6
3,4-Dimethylbenzoic acid 3,4-Dimethylbenzoic acid [ C9 H10 O2, overall=86.73, db=86.73, CAS ID=619-04-5, METLIN ID=6565, HMP ID=HMDB02237 ] 619-04-5 3,4-Dimethylbenzoic acid - 150.0682 7.3418336 86.73 (149.061, 41771.43)(150.0642, 3469.77) FindByMolecularFeature C9 H10 O2 6 HMDB02237
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=62.85, db=62.85, 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 + 302.1476 0.9815001 62.85 C19417 (303.1548, 44839.98)(304.1624, 12837.35)(305.1559, 3335.33) FindByMolecularFeature C16 H24 O4 6
3,6-dioxo-decanoic acid +3.1081667 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=85.40, db=85.40, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +3.1081667 + 217.132 3.1081667 85.4 (218.1393, 30888.97)(219.1426, 3451.21) FindByMolecularFeature C10 H16 O4 6 LMFA01060079
3,7-Dimethyl-2Z,6-octadienyl acetate 3,7-Dimethyl-2Z,6-octadienyl acetate [ C12 H20 O2, overall=86.00, db=86.00, Lipid ID=LMFA05000242, METLIN ID=46193 ] 3,7-Dimethyl-2Z,6-octadienyl acetate - 196.1461 9.891334 86 (195.1388, 12453.22)(196.1419, 1852.06) FindByMolecularFeature C12 H20 O2 6 LMFA05000242
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.727333 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=96.66, db=96.66, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +9.727333 + 390.2771 9.727333 96.66 C11637 (373.2742, 12986.02)(374.2766, 4167.24)(413.266, 8204.46)(414.2734, 2396.01)(803.5423, 10425.78)(804.5472, 5904.59)(391.2842, 48302.8)(392.288, 12197.33)(393.2945, 2665.21)(408.3111, 43739.14)(409.3141, 11171.51)(781.5613, 3985.03)(782.5648, 2279.94) FindByMolecularFeature C24 H38 O4 6
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.707999 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=78.01, db=78.01, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.707999 - 390.2757 9.707999 78.01 C11637 (779.5463, 1029.37)(389.2684, 33410.35)(390.2718, 9133.83)(435.2752, 20561.92)(436.2781, 5692.68) FindByMolecularFeature C24 H38 O4 6
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.858167 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=78.58, db=78.58, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.858167 - 406.2705 7.858167 78.58 (405.2633, 52955.24)(406.267, 13630.66)(451.2732, 734.19) FindByMolecularFeature C24 H38 O5 6
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.398167 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=97.64, db=97.64, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.398167 - 406.271 8.398167 97.64 (811.5358, 6735.11)(812.5396, 3756.58)(813.5403, 1243.07)(405.2638, 186793.06)(406.2669, 50971.08)(407.2698, 8002.29)(408.2734, 992.86)(451.2688, 7624.36)(452.2716, 2116.06) FindByMolecularFeature C24 H38 O5 6
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.788667 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.28, db=99.28, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.788667 + 372.2669 7.788667 99.28 (355.2632, 21366.88)(356.2666, 7124.84)(357.2668, 1189.07)(395.2555, 12437.43)(396.2598, 5503.34)(373.2742, 276184.9)(374.2772, 71169.09)(375.2804, 10240.13)(376.2823, 1061.07)(390.2998, 15055.64) FindByMolecularFeature C24 H36 O3 6
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.3775 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.26, db=98.26, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.3775 + 372.2664 9.3775 98.26 (355.2629, 15828.17)(356.2663, 4224.11)(373.2738, 41627.04)(374.2772, 11925.28)(375.2818, 2328.22) FindByMolecularFeature C24 H36 O3 6
353.8645@0.90666676 353.8645@0.90666676 - 353.8645 0.90666676 (352.8572, 4938.28)(353.8562, 870.96) FindByMolecularFeature 6
3-Chloro-2-hydroxymuconic semialdehyde 3-Chloro-2-hydroxymuconic semialdehyde [ C6 H5 Cl O4, overall=66.43, db=66.43, KEGG ID=C16266, METLIN ID=71166 ] 3-Chloro-2-hydroxymuconic semialdehyde - 221.9955 0.84533334 66.43 C16266 (220.9861, 3618.74)(221.9875, 1236.3)(222.9837, 2682.67) FindByMolecularFeature C6 H5 Cl O4 6
3-Dehydrocarnitine 3-Dehydrocarnitine [ C7 H14 N O3, overall=84.82, db=84.82, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine + 159.0903 0.9921667 84.82 C02636 (182.0801, 3262.27)(160.0975, 259989.23)(161.1007, 23621.95) FindByMolecularFeature C7 H14 N O3 6
3-Dehydrocarnitine +3.9348333 3-Dehydrocarnitine [ C7 H14 N O3, overall=71.39, db=71.39, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +3.9348333 + 159.0905 3.9348333 71.39 C02636 (142.0869, 3635.86)(182.0807, 3974.96)(160.0972, 14799.53)(161.1025, 1969.43) FindByMolecularFeature C7 H14 N O3 6
3-Hydroxy-1-indanone 3-Hydroxy-1-indanone [ C9 H8 O2, overall=47.11, db=47.11, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ] 26976-59-0 3-Hydroxy-1-indanone + 148.0528 3.4290001 47.11 C07720 (131.0502, 4113.58)(149.06, 6279.13) FindByMolecularFeature C9 H8 O2 6
3-methyl-adipic acid 3-methyl-adipic acid [ C7 H12 O4, overall=78.86, db=78.86, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid + 177.1005 0.9383333 78.86 (178.1079, 73955.82)(179.1085, 7283.17) FindByMolecularFeature C7 H12 O4 6 HMDB00555 LMFA01170095
3'-Sialyllactosamine 3'-Sialyllactosamine [ C23 H40 N2 O18, overall=49.62, db=49.62, CAS ID=126151-66-4, METLIN ID=58489, HMP ID=HMDB06607 ] 126151-66-4 3'-Sialyllactosamine - 692.2501 6.9309998 49.62 (691.2428, 4876.92)(692.2461, 2402.3)(693.2549, 2518.91)(694.2602, 501.58) FindByMolecularFeature C23 H40 N2 O18 6 HMDB06607
4-(N-Maleimido)phenyltrimethylammonium 4-(N-Maleimido)phenyltrimethylammonium [ C13 H15 N2 O2, overall=95.43, db=95.43, CAS ID=17804-54-5, KEGG ID=C13678, METLIN ID=69631 ] 17804-54-5 4-(N-Maleimido)phenyltrimethylammonium + 213.0798 4.7185 95.43 C13678 (214.0878, 5535.01)(231.1136, 121807.45)(232.1171, 18531.83)(233.1224, 2890.13) FindByMolecularFeature C13 H15 N2 O2 6
4,7-dioxo-octanoic acid +4.490667 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=35.96, db=35.96, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid +4.490667 + 172.0743 4.490667 35.96 (195.0637, 4158.54)(173.0825, 2072.07)(190.108, 7197.7)(191.1173, 1891.35) FindByMolecularFeature C8 H12 O4 6 LMFA01060156
407.6883@0.8925 407.6883@0.8925 - 407.6883 0.8925 (860.3683, 7256.97)(861.3676, 5983.6)(862.3697, 6439.21)(406.682, 2528.14) FindByMolecularFeature 6
426.4984@6.685167 426.4984@6.685167 + 426.4984 6.685167 (444.5328, 9155.58)(871.0298, 6454.48)(872.0345, 1796.49) FindByMolecularFeature 6
444.7833@6.176 444.7833@6.176 + 444.7833 6.176 (445.7906, 52354.21)(446.7926, 4237.01) FindByMolecularFeature 6
465.6486@0.89266676 465.6486@0.89266676 - 465.6486 0.89266676 (976.2968, 6286.18)(977.2952, 5256.69)(978.2923, 6298.56)(464.6407, 7675.9) FindByMolecularFeature 6
473.786@5.6890006 473.786@5.6890006 + 473.786 5.6890006 (474.7934, 50653.28)(475.8002, 21137.09)(476.803, 1777.62) FindByMolecularFeature 6
495.7992@5.7685 495.7992@5.7685 + 495.7992 5.7685 (496.8065, 129021.19)(497.811, 15739.68)(498.8101, 1310.97) FindByMolecularFeature 6
4-Amino-2-nitrotoluene 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=86.70, db=86.70, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene + 152.0588 2.8690002 86.7 C18320 (175.0489, 2251.93)(153.0661, 45129.44)(154.0696, 3665.67) FindByMolecularFeature C7 H8 N2 O2 6
4-Amino-2-nitrotoluene +2.9259999 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=85.33, db=85.33, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +2.9259999 + 152.0588 2.9259999 85.33 C18320 (175.0483, 2411.72)(153.0661, 41867.49)(154.0701, 3423.45) FindByMolecularFeature C7 H8 N2 O2 6
4-Aminomethylindole +1.2696667 4-Aminomethylindole [ C9 H9 N2, overall=84.09, db=84.09, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +1.2696667 + 145.0765 1.2696667 84.09 (168.0662, 20071.32)(169.0701, 2368.12)(313.1485, 3807.21)(146.0818, 2634.26)(291.1547, 1853.8) FindByMolecularFeature C9 H9 N2 6
4-Carboxy-4-hydroxy-2-oxoadipate -1.6894999 4-Carboxy-4-hydroxy-2-oxoadipate [ C7 H8 O8, overall=58.66, db=58.66, KEGG ID=C04115, METLIN ID=66119 ] 4-Carboxy-4-hydroxy-2-oxoadipate -1.6894999 - 280.0457 1.6894999 58.66 C04115 (279.0384, 25774.38)(280.0417, 3016.66)(281.0358, 8018.01)(282.0393, 952.11) FindByMolecularFeature C7 H8 O8 6
4E,9Z-Tetradecadienal 4E,9Z-Tetradecadienal [ C14 H24 O, overall=82.53, db=82.53, Lipid ID=LMFA06000174, METLIN ID=46464 ] 4E,9Z-Tetradecadienal + 230.1636 1.3553333 82.53 (231.1709, 31500.54)(232.1745, 5101.59) FindByMolecularFeature C14 H24 O 6 LMFA06000174
4-Guanidino-1-butanol 4-Guanidino-1-butanol [ C5 H13 N3 O, overall=86.52, db=86.52, KEGG ID=C17146, METLIN ID=71589 ] 4-Guanidino-1-butanol + 131.1062 1.3966666 86.52 C17146 (132.1134, 75750.27)(133.116, 4164.59)(134.1175, 5145.99) FindByMolecularFeature C5 H13 N3 O 6
4-Hydroxy-2-quinolone -3.6728334 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.56, db=99.56, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -3.6728334 - 161.0475 3.6728334 99.56 C16716 (321.0847, 748.18)(160.0403, 56263.32)(161.044, 6160.54)(206.0456, 157354.92)(207.0488, 17789.19)(208.0528, 2149.19) FindByMolecularFeature C9 H7 N O2 6
4-keto palmitic acid +11.553833 4-keto palmitic acid [ C16 H30 O3, overall=65.51, db=65.51, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +11.553833 + 270.2201 11.553833 65.51 (253.2169, 1557.74)(293.2092, 6663.54)(294.2115, 2006.13)(271.227, 4971.53)(272.2268, 1532.08)(288.2541, 1717.12) FindByMolecularFeature C16 H30 O3 6 LMFA01060052
4-Methyl-3-oxoadipate -3.0295 4-Methyl-3-oxoadipate [ C7 H10 O5, overall=85.37, db=85.37, KEGG ID=C18312, METLIN ID=72148 ] 4-Methyl-3-oxoadipate -3.0295 - 174.0529 3.0295 85.37 C18312 (173.0453, 6220.7)(174.0499, 505.03) FindByMolecularFeature C7 H10 O5 6
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.9370003 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=80.37, db=80.37, Lipid ID=LMPK12050012, METLIN ID=47535 ] 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.9370003 - 690.2342 6.9370003 80.37 (689.226, 5388.71)(690.2301, 1951.9)(691.2301, 977.17) FindByMolecularFeature C36 H36 O11 6 LMPK12050012
4-Oxovalproic acid +4.5851665 4-Oxovalproic acid [ C8 H14 O3, overall=45.73, db=45.73, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +4.5851665 + 158.0952 4.5851665 45.73 C16655 (141.0914, 2835.66)(181.0861, 2363.26)(159.1039, 2600.19)(176.1287, 3554.5) FindByMolecularFeature C8 H14 O3 6
5,4'-Dihydroxy-7'-methoxy-8-methylflavan 5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=83.66, db=83.66, Lipid ID=LMPK12020271, METLIN ID=47487 ] 5,4'-Dihydroxy-7'-methoxy-8-methylflavan - 286.1198 6.1328335 83.66 (285.1125, 10523.14)(286.116, 2076.93) FindByMolecularFeature C17 H18 O4 6 LMPK12020271
5,5-Bis(4-hydroxyphenyl)hydantoin 5,5-Bis(4-hydroxyphenyl)hydantoin [ C15 H12 N2 O4, overall=42.72, db=42.72, CAS ID=60348-77-8, METLIN ID=1850 ] 60348-77-8 5,5-Bis(4-hydroxyphenyl)hydantoin + 284.078 3.1519997 42.72 (307.0661, 3602.05)(285.0858, 7107.66) FindByMolecularFeature C15 H12 N2 O4 6
512.6484@6.481167 512.6484@6.481167 + 512.6484 6.481167 (513.6556, 107389.25)(514.6555, 3107.68) FindByMolecularFeature 6
530.8105@5.915833 530.8105@5.915833 + 530.8105 5.915833 (531.8179, 24998.43)(532.8208, 4902.49)(1062.6262, 3442.98)(1063.6266, 1857.49) FindByMolecularFeature 6
539.8253@5.8205 539.8253@5.8205 + 539.8253 5.8205 (540.8323, 92026.15)(541.8352, 10004.77) FindByMolecularFeature 6
574.8365@6.0499997 574.8365@6.0499997 + 574.8365 6.0499997 (575.8435, 23175.38)(576.8472, 5150.63) FindByMolecularFeature 6
589.6864@0.8818333 589.6864@0.8818333 - 589.6864 0.8818333 (588.6791, 18683.79)(589.675, 3055.39)(590.6763, 18664.62)(591.6707, 2798.87)(592.6732, 10704.5)(593.6715, 2531.53)(594.6708, 5001.15) FindByMolecularFeature 6
5-aminosalicyluric acid +1.3906666 5-aminosalicyluric acid [ C9 H10 N2 O4, overall=47.59, db=47.59, CAS ID=207747-14-6, METLIN ID=1147 ] 207747-14-6 5-aminosalicyluric acid +1.3906666 + 210.0632 1.3906666 47.59 (211.0697, 2578.24)(228.0978, 7608.2)(421.1334, 3688.93) FindByMolecularFeature C9 H10 N2 O4 6
5-Cholestene-3?,7?,12?,25,26-pentol 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=80.50, db=80.50, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol + 467.361 10.761834 80.5 (468.3682, 8726.52)(469.3714, 2362.04) FindByMolecularFeature C27 H46 O5 6
5-Cholestene-3?,7?,12?,25,26-pentol -10.750833 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=68.35, db=68.35, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol -10.750833 - 450.3326 10.750833 68.35 (449.325, 4544.68)(450.3287, 1499.85) FindByMolecularFeature C27 H46 O5 6
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate [ C5 H6 N4 O5, overall=44.99, db=44.99, CAS ID=, KEGG ID=C12248, METLIN ID=63396 ] 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate + 202.0334 0.83783334 44.99 C12248 (203.0407, 13050.06)(204.0422, 2512.41)(205.0343, 2704.2) FindByMolecularFeature C5 H6 N4 O5 6
5-Hydroxydopamine +1.1663333 5-Hydroxydopamine [ C8 H11 N O3, overall=56.80, db=56.80, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +1.1663333 + 169.0748 1.1663333 56.8 (170.082, 11592.02)(171.0777, 3270.98)(172.0876, 3811.1)(187.1084, 36204.95)(188.108, 7971.12) FindByMolecularFeature C8 H11 N O3 6 HMDB04817
5-Hydroxyectoine +0.93899995 5-Hydroxyectoine [ C6 H10 N2 O3, overall=46.31, db=46.31, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine +0.93899995 + 141.0402 0.93899995 46.31 C16432 (164.0299, 3383.02)(142.0471, 17863.1)(143.0479, 3262.89)(159.0769, 135324.42)(300.1179, 2349.41) FindByMolecularFeature C6 H10 N2 O3 6
5-Hydroxymethylcimetidine 5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=47.61, db=47.61, CAS ID=59359-50-1, METLIN ID=1756 ] 59359-50-1 5-Hydroxymethylcimetidine + 268.1064 1.3741666 47.61 (251.1069, 2398.24)(269.1162, 5803.02)(286.1445, 7958.8) FindByMolecularFeature C10 H16 N6 O S 6
5-Methylcytidine 5-Methylcytidine [ C10 H15 N3 O5, overall=70.26, db=70.26, CAS ID=2140-61-6, METLIN ID=5919, HMP ID=HMDB00982 ] 2140-61-6 5-Methylcytidine + 257.1018 1.031 70.26 (280.0925, 2866.15)(258.1091, 13190.25)(259.1103, 2631.44) FindByMolecularFeature C10 H15 N3 O5 6 HMDB00982
5-Phenyl-1,3-oxazinane-2,4-dione -3.5428333 5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=85.39, db=85.39, KEGG ID=C16596, METLIN ID=71253 ] 5-Phenyl-1,3-oxazinane-2,4-dione -3.5428333 - 237.0634 3.5428333 85.39 C16596 (236.0561, 22776.77)(237.06, 3065.29) FindByMolecularFeature C10 H9 N O3 6
614.708@6.761 614.708@6.761 + 614.708 6.761 (615.7153, 75953.76)(616.7177, 14808.08) FindByMolecularFeature 6
658.5194@0.89300007 658.5194@0.89300007 - 658.5194 0.89300007 (1362.0453, 722.3)(657.5141, 8879.69)(658.5133, 6977.28)(659.5126, 4549.36) FindByMolecularFeature 6
664.7374@6.4300003 664.7374@6.4300003 + 664.7374 6.4300003 (665.7452, 68296.92)(666.7482, 17617.07) FindByMolecularFeature 6
666.5076@0.8931666 666.5076@0.8931666 - 666.5076 0.8931666 (1378.0255, 1205.7)(1379.0461, 961.38)(665.5003, 6295.1)(666.4958, 4951.33)(667.4984, 3143.83) FindByMolecularFeature 6
6-Acetamido-3-oxohexanoate +1.0001668 6-Acetamido-3-oxohexanoate [ C8 H13 N O4, overall=54.77, db=54.77, KEGG ID=C03682, METLIN ID=66023 ] 6-Acetamido-3-oxohexanoate +1.0001668 + 187.0857 1.0001668 54.77 C03682 (188.0929, 9584.87)(189.0931, 2113.65)(205.1228, 3670.9) FindByMolecularFeature C8 H13 N O4 6
6-Benzylaminopurine +3.0613334 6-Benzylaminopurine [ C12 H11 N5, overall=97.62, db=97.62, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +3.0613334 + 225.1012 3.0613334 97.62 C11263 (226.1085, 310624.6)(227.1116, 39709.12)(228.1164, 5588.83)(243.1326, 2568.64) FindByMolecularFeature C12 H11 N5 6
6-Benzylaminopurine +3.8313332 6-Benzylaminopurine [ C12 H11 N5, overall=96.40, db=96.40, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +3.8313332 + 225.1009 3.8313332 96.4 C11263 (226.1082, 135033.44)(227.1116, 17121.12)(228.1211, 1334.7) FindByMolecularFeature C12 H11 N5 6
6-Benzylaminopurine +5.2613335 6-Benzylaminopurine [ C12 H11 N5, overall=47.55, db=47.55, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +5.2613335 + 225.1011 5.2613335 47.55 C11263 (248.0901, 8943.81)(249.0964, 1425.1)(226.1086, 9123.98) FindByMolecularFeature C12 H11 N5 6
73.9328@0.89616674 73.9328@0.89616674 + 73.9328 0.89616674 (96.9218, 174290.72)(170.8552, 3312.01)(91.9666, 6900.33) FindByMolecularFeature 6
793.4325@0.8928334 793.4325@0.8928334 - 793.4325 0.8928334 (792.4263, 39116.3)(793.4474, 8356.36)(794.4233, 47517.03)(795.4294, 7970.7)(796.4204, 44661.0)(797.4241, 4764.33)(798.4183, 27222.55)(799.4267, 2444.29)(800.4187, 14651.24) FindByMolecularFeature 6
7-Methylxanthine -5.6036663 7-Methylxanthine [ C6 H6 N4 O2, overall=79.57, db=79.57, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine -5.6036663 - 166.0503 5.6036663 79.57 C16353 (165.0437, 617109.7)(166.0465, 66746.26)(167.049, 6643.88)(211.0474, 3274.37) FindByMolecularFeature C6 H6 N4 O2 6 HMDB01991
7-Oxoheptanoic acid +0.955 7-Oxoheptanoic acid [ C7 H12 O3, overall=84.91, db=84.91, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +0.955 + 161.1053 0.955 84.91 C16590 (162.113, 29159.59)(163.1166, 2730.2) FindByMolecularFeature C7 H12 O3 6
7-Sulfocholic acid -7.2156663 7-Sulfocholic acid [ C24 H40 O8 S, overall=90.57, db=90.57, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -7.2156663 - 488.2428 7.2156663 90.57 (487.2351, 19285.35)(488.2387, 5476.91)(489.2359, 1693.39)(469.2248, 18230.41)(470.2278, 5329.95)(471.2271, 1181.32) FindByMolecularFeature C24 H40 O8 S 6 HMDB02421 LMST04010444
8-(5-hexyl-furan-2-yl)-octanoic acid 8-(5-hexyl-furan-2-yl)-octanoic acid [ C18 H30 O3, overall=44.98, db=44.98, KEGG ID=C13798, METLIN ID=35959 ] 8-(5-hexyl-furan-2-yl)-octanoic acid + 294.2193 11.806 44.98 C13798 (317.2099, 3163.07)(295.2259, 3232.57)(312.2536, 1974.7) FindByMolecularFeature C18 H30 O3 6
807.4171@0.89166665 807.4171@0.89166665 - 807.4171 0.89166665 (806.4098, 11130.63)(807.4341, 5358.12)(808.401, 18445.82)(809.4254, 3922.62) FindByMolecularFeature 6
827.3796@0.89300007 827.3796@0.89300007 - 827.3796 0.89300007 (826.3765, 10072.91)(827.4011, 2368.48)(828.372, 8551.67)(829.3937, 3068.55)(830.3792, 6818.6) FindByMolecularFeature 6
831.3776@0.8931667 831.3776@0.8931667 - 831.3776 0.8931667 (830.3703, 10957.47)(831.3951, 3110.68)(832.3778, 6446.06)(833.3907, 3186.94)(834.3974, 4451.4) FindByMolecularFeature 6
837.402@0.89066666 837.402@0.89066666 - 837.402 0.89066666 (836.3947, 4005.52)(837.3846, 2873.6)(838.3835, 4546.46) FindByMolecularFeature 6
841.3711@0.89183336 841.3711@0.89183336 - 841.3711 0.89183336 (840.3639, 6057.49)(841.376, 3455.99)(842.3557, 7742.49)(843.3737, 1823.66) FindByMolecularFeature 6
867.377@0.89166665 867.377@0.89166665 - 867.377 0.89166665 (866.3697, 4031.67)(867.3658, 2936.28)(868.3603, 5871.12)(869.3594, 3167.33)(870.3579, 6463.16) FindByMolecularFeature 6
878.6692@13.7213335 878.6692@13.7213335 - 878.6692 13.7213335 (877.6615, 3061.48)(878.664, 2617.59)(879.6632, 1472.76) FindByMolecularFeature 6
878.67@14.091667 878.67@14.091667 - 878.67 14.091667 (877.6609, 1667.63)(878.6627, 1460.8)(879.6628, 923.14) FindByMolecularFeature 6
897.351@0.89066666 897.351@0.89066666 - 897.351 0.89066666 (896.3437, 2778.86)(897.3431, 2682.01)(898.3401, 4712.92)(899.3414, 3019.16)(900.3391, 2977.19) FindByMolecularFeature 6
9,12-dioxo-dodecanoic acid +5.2725005 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=61.57, db=61.57, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid +5.2725005 + 228.1369 5.2725005 61.57 (251.1261, 16255.2)(252.1325, 3370.64)(229.1444, 5218.67)(230.1412, 1500.07)(246.1703, 3281.03) FindByMolecularFeature C12 H20 O4 6 LMFA01060092
9,12-dioxo-dodecanoic acid +6.4750004 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=61.44, db=61.44, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid +6.4750004 + 228.1371 6.4750004 61.44 (229.1441, 8975.08)(230.1464, 2469.23)(246.1709, 2700.35) FindByMolecularFeature C12 H20 O4 6 LMFA01060092
909.353@0.8899999 909.353@0.8899999 - 909.353 0.8899999 (908.3431, 2567.48)(909.3473, 1821.46)(910.3405, 4358.88)(911.3408, 2126.24)(912.3398, 4395.88)(913.346, 1551.85)(914.3389, 3761.81) FindByMolecularFeature 6
96.0271@1.395 96.0271@1.395 + 96.0271 1.395 (119.016, 5766.27)(120.0232, 1233.06)(114.0581, 4654.0)(210.0886, 10917.06) FindByMolecularFeature 6
975.316@0.8925 975.316@0.8925 - 975.316 0.8925 (974.3087, 3613.67)(975.3123, 3098.51)(976.299, 4029.35)(977.3019, 2623.08)(978.2946, 3611.15) FindByMolecularFeature 6
Ac-Tyr-OEt +3.4921668 Ac-Tyr-OEt [ C13 H17 N O4, overall=78.95, db=78.95, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +3.4921668 + 251.1171 3.4921668 78.95 C01657 (252.1244, 16508.83)(253.1256, 3208.8)(254.1325, 1072.14) FindByMolecularFeature C13 H17 N O4 6
AG-370 AG-370 [ C15 H9 N5, overall=86.49, db=86.49, CAS ID=134036-53-6, METLIN ID=45281 ] 134036-53-6 AG-370 + 259.0867 3.4901667 86.49 (260.093, 9646.21)(261.0958, 1891.5) FindByMolecularFeature C15 H9 N5 6
Ala Phe Gln Ala Phe Gln [ C17 H24 N4 O5, overall=73.24, db=73.24, METLIN ID=21055 ] Ala Phe Gln + 364.1747 3.0848331 73.24 (365.182, 11762.4)(366.1845, 2822.33)(367.1818, 1578.27) FindByMolecularFeature C17 H24 N4 O5 6
all-trans-hexaprenyl diphosphate +5.2238336 all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=96.52, db=96.52, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate +5.2238336 + 603.3463 5.2238336 96.52 C01230 (604.3536, 26324.48)(605.356, 8429.72)(606.36, 2377.15) FindByMolecularFeature C30 H52 O7 P2 6 LMPR03030005
alpha-Methylstyrene alpha-Methylstyrene [ C9 H10, overall=47.12, db=47.12, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene + 118.0787 5.3915 47.12 C14395 (119.0858, 11789.55)(237.1676, 2708.49) FindByMolecularFeature C9 H10 6
Aminoglutethimide Aminoglutethimide [ C13 H16 N2 O2, overall=84.36, db=84.36, CAS ID=125-84-8, KEGG ID=C07617, METLIN ID=945 ] 125-84-8 Aminoglutethimide + 232.1218 4.4366665 84.36 C07617 (233.1291, 52330.98)(234.1326, 8491.39) FindByMolecularFeature C13 H16 N2 O2 6
Antimony tartrate Antimony tartrate [ C8 H6 O12 Sb2, overall=35.99, db=35.99, CAS ID=28300-74-5, KEGG ID=C11340, METLIN ID=69003 ] 28300-74-5 Antimony tartrate + 552.8234 5.9838333 35.99 C11340 (553.831, 17762.4)(554.8362, 6290.26)(555.8387, 1397.36) FindByMolecularFeature C8 H6 O12 Sb2 6
Arg Gln Arg Arg Gln Arg [ C17 H34 N10 O5, overall=96.93, db=96.93, METLIN ID=19907 ] Arg Gln Arg + 475.2994 5.1716666 96.93 (476.3042, 735145.6)(477.3078, 169367.52)(478.3094, 35341.29)(479.3125, 4967.52) FindByMolecularFeature C17 H34 N10 O5 6
Aspidinol -6.5646667 Aspidinol [ C12 H16 O4, overall=83.44, db=83.44, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ] 519-40-4 Aspidinol -6.5646667 - 284.1256 6.5646667 83.44 C10673 (283.118, 12071.74)(284.1214, 1990.43) FindByMolecularFeature C12 H16 O4 6
Atraton Atraton [ C9 H17 N5 O, overall=70.87, db=70.87, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ] 1610-17-9 Atraton + 233.1271 1.3956667 70.87 C19098 (216.1238, 3954.19)(234.1346, 47531.75)(235.1366, 6345.92) FindByMolecularFeature C9 H17 N5 O 6
Auriculine Auriculine [ C31 H45 N O8, overall=58.93, db=58.93, CAS ID=22595-00-2, KEGG ID=C10280, METLIN ID=68215 ] 22595-00-2 Auriculine + 559.3191 5.0796666 58.93 C10280 (560.3264, 21548.04)(561.3311, 5384.8)(562.3297, 1558.7) FindByMolecularFeature C31 H45 N O8 6
C10 H15 Cl3 O10 S5 [ C10 H15 Cl3 O10 S5, overall=33.68, db=0.00, mfg=67.36 ] C10 H15 Cl3 O10 S5 + 559.8384 0.8821667 33.68 (582.8288, 3029.1)(560.8446, 16897.31)(561.8365, 2816.37)(562.8386, 13342.67)(563.8314, 2397.37)(564.8318, 10381.49)(565.8291, 2811.76) FindByMolecularFeature C10 H15 Cl3 O10 S5 6
C10 H16 O S2 [ C10 H16 O S2, overall=37.33, db=0.00, mfg=74.67 ] C10 H16 O S2 - 216.0633 1.3818334 37.33 (431.1185, 3760.2)(432.1269, 951.33)(433.1288, 916.68)(215.0562, 12362.99)(216.0566, 2473.54)(275.0781, 2399.28)(261.0637, 1502.33) FindByMolecularFeature C10 H16 O S2 6
C10 H19 Cl N5 O4 [ C10 H19 Cl N5 O4, overall=23.79, db=0.00, mfg=47.57 ] C10 H19 Cl N5 O4 + 308.112 1.195 23.79 (331.1019, 2475.53)(309.1192, 2809.81)(326.1429, 1610.71) FindByMolecularFeature C10 H19 Cl N5 O4 6
C10 H2 N3 O5 S2 -1.3484999 [ C10 H2 N3 O5 S2, overall=44.40, db=0.00, mfg=88.79 ] C10 H2 N3 O5 S2 -1.3484999 - 307.9442 1.3484999 44.4 (306.9369, 22601.3)(307.9375, 2145.1)(308.9349, 1569.02) FindByMolecularFeature C10 H2 N3 O5 S2 6
C10 H20 Cl N3 O2 [ C10 H20 Cl N3 O2, overall=36.80, db=0.00, mfg=73.61 ] C10 H20 Cl N3 O2 + 249.1247 1.3798333 36.8 (272.1142, 18718.98)(273.1116, 4503.58)(250.1289, 5913.45)(251.1328, 1189.64)(252.134, 2405.27) FindByMolecularFeature C10 H20 Cl N3 O2 6
C10 H22 O3 [ C10 H22 O3, overall=22.83, db=0.00, mfg=45.66 ] C10 H22 O3 + 190.158 6.2976665 22.83 (213.1474, 3361.4)(191.1648, 2581.19) FindByMolecularFeature C10 H22 O3 6
C10 H9 N5 +3.5156667 [ C10 H9 N5, overall=40.10, db=0.00, mfg=80.19 ] C10 H9 N5 +3.5156667 + 199.0852 3.5156667 40.1 (222.0767, 3542.01)(421.1596, 1795.53)(200.0925, 19602.83)(201.0973, 2811.24)(399.1767, 10438.98)(400.1793, 3241.8) FindByMolecularFeature C10 H9 N5 6
C11 H14 N7 O4 [ C11 H14 N7 O4, overall=42.92, db=0.00, mfg=85.85 ] C11 H14 N7 O4 + 308.111 2.9961665 42.92 (331.0998, 12504.54)(332.103, 1818.55)(326.1452, 10326.35)(327.147, 1708.88) FindByMolecularFeature C11 H14 N7 O4 6
C11 H30 N5 O3 [ C11 H30 N5 O3, overall=41.26, db=0.00, mfg=82.53 ] C11 H30 N5 O3 + 280.2355 11.007668 41.26 (303.2296, 1361.33)(281.2421, 26454.3)(282.2482, 3540.04)(283.2622, 716.06) FindByMolecularFeature C11 H30 N5 O3 6
C11 H9 N2 [ C11 H9 N2, overall=25.85, db=0.00, mfg=51.69 ] C11 H9 N2 + 169.0811 1.3975 25.85 (170.0844, 14157.58)(171.0788, 3443.42)(356.1984, 5937.99)(339.1733, 1218.57) FindByMolecularFeature C11 H9 N2 6
C12 H2 N S5 [ C12 H2 N S5, overall=23.81, db=0.00, mfg=47.62 ] C12 H2 N S5 + 319.8794 0.88400006 23.81 (342.8683, 49221.95)(662.746, 7810.99) FindByMolecularFeature C12 H2 N S5 6
C12 H2 N2 O12 S2 [ C12 H2 N2 O12 S2, overall=29.54, db=0.00, mfg=59.07 ] C12 H2 N2 O12 S2 + 429.9062 0.8785 29.54 (430.9133, 43548.07)(431.9168, 3237.27)(860.8201, 1981.12) FindByMolecularFeature C12 H2 N2 O12 S2 6
C12 H2 O8 S [ C12 H2 O8 S, overall=29.88, db=0.00, mfg=59.76 ] C12 H2 O8 S - 305.9462 0.6988333 29.88 (304.9389, 4096.72)(305.9392, 737.92) FindByMolecularFeature C12 H2 O8 S 6
C12 H9 N5 O [ C12 H9 N5 O, overall=42.42, db=0.00, mfg=84.84 ] C12 H9 N5 O + 239.0802 2.3458333 42.42 (240.0875, 34561.63)(241.0908, 4410.89)(257.1166, 3008.56) FindByMolecularFeature C12 H9 N5 O 6
C13 H13 N O5 S [ C13 H13 N O5 S, overall=49.16, db=0.00, mfg=98.32 ] C13 H13 N O5 S - 295.0507 3.4508333 49.16 (294.0436, 60916.98)(295.0468, 10030.3)(296.0438, 3382.28)(297.0558, 506.58) FindByMolecularFeature C13 H13 N O5 S 6
C13 H14 N4 O4 [ C13 H14 N4 O4, overall=39.94, db=0.00, mfg=79.88 ] C13 H14 N4 O4 + 290.1006 3.2294998 39.94 (313.0898, 23396.13)(314.0957, 3068.27)(308.1345, 22880.97)(309.1391, 4260.78) FindByMolecularFeature C13 H14 N4 O4 6
C13 H17 Cl3 N2 O16 [ C13 H17 Cl3 N2 O16, overall=45.61, db=0.00, mfg=91.22 ] C13 H17 Cl3 N2 O16 - 561.9655 5.0276666 45.61 (560.958, 3161.84)(561.9624, 787.75)(562.9537, 3223.26)(563.9597, 488.83)(564.9488, 1175.62)(606.9614, 1249.75) FindByMolecularFeature C13 H17 Cl3 N2 O16 6
C13 H2 Cl2 O8 S4 [ C13 H2 Cl2 O8 S4, overall=29.92, db=0.00, mfg=59.84 ] C13 H2 Cl2 O8 S4 - 483.7981 0.8785 29.92 (1012.5966, 1699.88)(1013.5846, 862.12)(482.7908, 27857.57)(483.7953, 1036.45)(484.7879, 13838.23) FindByMolecularFeature C13 H2 Cl2 O8 S4 6
C13 H2 O4 S5 [ C13 H2 O4 S5, overall=34.09, db=0.00, mfg=68.18 ] C13 H2 O4 S5 - 381.8598 0.8756666 34.09 (822.7286, 2986.19)(823.7292, 734.15)(824.724, 2177.59)(825.7193, 765.04)(380.8533, 7219.8) FindByMolecularFeature C13 H2 O4 S5 6
C13 H27 N8 O3 [ C13 H27 N8 O3, overall=49.23, db=0.00, mfg=98.45 ] C13 H27 N8 O3 + 343.2209 4.592 49.23 (344.2281, 63565.86)(345.231, 10046.78)(346.2323, 1742.98) FindByMolecularFeature C13 H27 N8 O3 6
C13 H4 S3 [ C13 H4 S3, overall=24.40, db=0.00, mfg=48.80 ] C13 H4 S3 - 255.946 5.6056666 24.4 (254.939, 6840.13)(255.9396, 980.61)(300.9433, 1827.1) FindByMolecularFeature C13 H4 S3 6
C14 H20 N7 [ C14 H20 N7, overall=43.12, db=0.00, mfg=86.24 ] C14 H20 N7 + 286.1787 4.9698334 43.12 (309.1681, 30554.53)(310.1719, 5592.85)(287.1865, 1556.92)(304.212, 12244.01)(305.2138, 2045.0) FindByMolecularFeature C14 H20 N7 6
C14 H23 N3 O4 [ C14 H23 N3 O4, overall=43.14, db=0.00, mfg=86.28 ] C14 H23 N3 O4 + 297.1692 3.9279997 43.14 (320.1597, 3817.03)(298.1763, 29730.82)(299.1795, 4960.95) FindByMolecularFeature C14 H23 N3 O4 6
C15 H2 Cl2 N2 O7 S5 [ C15 H2 Cl2 N2 O7 S5, overall=34.87, db=0.00, mfg=69.73 ] C15 H2 Cl2 N2 O7 S5 - 551.7852 0.8771667 34.87 (550.7778, 33872.94)(551.7771, 2068.87)(552.7749, 16008.09)(596.7856, 5222.12) FindByMolecularFeature C15 H2 Cl2 N2 O7 S5 6
C15 H28 N2 O6 [ C15 H28 N2 O6, overall=40.69, db=0.00, mfg=81.37 ] C15 H28 N2 O6 + 332.1949 5.4373336 40.69 (355.185, 1863.63)(333.2024, 7862.7)(334.2072, 1394.18)(350.2287, 148753.81)(351.2315, 13244.28)(682.4219, 6637.16)(683.426, 2067.0) FindByMolecularFeature C15 H28 N2 O6 6
C15 H28 O12 [ C15 H28 O12, overall=49.06, db=0.00, mfg=98.11 ] C15 H28 O12 + 400.1588 1.3958334 49.06 (383.1603, 2753.52)(423.148, 5953.16)(424.1521, 1663.17)(401.1657, 20069.0)(402.1728, 4793.62)(403.1766, 2435.99)(418.1927, 248651.23)(419.1961, 44293.82)(420.1976, 11794.82)(421.2006, 2186.55) FindByMolecularFeature C15 H28 O12 6
C15 H28 O12 +1.4028333 [ C15 H28 O12, overall=49.55, db=0.00, mfg=99.10 ] C15 H28 O12 +1.4028333 + 400.1585 1.4028333 49.55 (423.1478, 177975.25)(424.151, 30205.08)(823.3051, 38896.41)(824.3079, 13801.79)(825.3103, 4361.48)(826.3108, 807.04)(418.1921, 6971.77)(419.1957, 1883.02)(420.1848, 1966.43) FindByMolecularFeature C15 H28 O12 6
C15 H36 N7 O4 S3 [ C15 H36 N7 O4 S3, overall=23.81, db=0.00, mfg=47.62 ] C15 H36 N7 O4 S3 + 474.2004 8.801 23.81 (497.1887, 2913.44)(475.2064, 1592.07) FindByMolecularFeature C15 H36 N7 O4 S3 6
C15 H4 Cl2 N O12 S5 [ C15 H4 Cl2 N O12 S5, overall=38.16, db=0.00, mfg=76.32 ] C15 H4 Cl2 N O12 S5 - 619.7725 0.8758333 38.16 (618.7651, 19180.29)(619.765, 2540.57)(620.7622, 11715.45)(621.7625, 2018.26)(622.7477, 5417.76)(623.7678, 1681.18)(624.7599, 1908.21)(664.7708, 2678.86) FindByMolecularFeature C15 H4 Cl2 N O12 S5 6
C15 H4 N2 O5 S4 [ C15 H4 N2 O5 S4, overall=39.44, db=0.00, mfg=78.89 ] C15 H4 N2 O5 S4 - 419.8993 0.8298333 39.44 (418.8925, 12365.06)(419.8933, 4122.24)(420.8914, 3147.97)(421.8879, 653.13) FindByMolecularFeature C15 H4 N2 O5 S4 6
C16 H14 O21 [ C16 H14 O21, overall=19.69, db=0.00, mfg=39.38 ] C16 H14 O21 + 541.9991 6.567667 19.69 (543.0064, 99912.31)(544.0055, 3524.46) FindByMolecularFeature C16 H14 O21 6
C16 H32 O7 S2 [ C16 H32 O7 S2, overall=47.94, db=0.00, mfg=95.88 ] C16 H32 O7 S2 + 400.1582 1.6121665 47.94 (423.1474, 139363.38)(424.151, 24367.58)(401.1681, 6631.83)(402.1735, 1957.06)(418.192, 27735.54)(419.1952, 5820.21)(420.1899, 3974.41) FindByMolecularFeature C16 H32 O7 S2 6
C16 H8 N2 O S5 [ C16 H8 N2 O S5, overall=38.38, db=0.00, mfg=76.75 ] C16 H8 N2 O S5 - 403.9232 0.8286667 38.38 (402.9159, 24579.03)(403.917, 9080.93)(404.9145, 8876.25)(405.9173, 1365.93) FindByMolecularFeature C16 H8 N2 O S5 6
C17 H11 N6 O17 [ C17 H11 N6 O17, overall=26.96, db=0.00, mfg=53.91 ] C17 H11 N6 O17 + 571.0158 6.5635 26.96 (572.0231, 88460.41)(573.0257, 5683.1) FindByMolecularFeature C17 H11 N6 O17 6
C17 H16 N9 O6 [ C17 H16 N9 O6, overall=41.52, db=0.00, mfg=83.05 ] C17 H16 N9 O6 - 442.1225 3.415 41.52 (441.1152, 5260.93)(442.1167, 1047.72) FindByMolecularFeature C17 H16 N9 O6 6
C17 H36 O3 +13.010166 [ C17 H36 O3, overall=23.80, db=0.00, mfg=47.60 ] C17 H36 O3 +13.010166 + 288.266 13.010166 23.8 (311.2556, 3082.72)(289.2742, 1776.57)(306.2996, 1725.13) FindByMolecularFeature C17 H36 O3 6
C18 H35 N O7 S2 [ C18 H35 N O7 S2, overall=43.41, db=0.00, mfg=86.82 ] C18 H35 N O7 S2 + 441.1843 1.3408333 43.41 (424.1822, 4058.03)(464.1747, 9503.75)(465.1787, 2230.23)(442.1916, 14541.46)(443.1955, 2759.93)(444.2021, 1561.78)(459.2191, 1463.6) FindByMolecularFeature C18 H35 N O7 S2 6
C18 H6 N8 O3 S3 [ C18 H6 N8 O3 S3, overall=44.76, db=0.00, mfg=89.52 ] C18 H6 N8 O3 S3 - 477.9732 5.604 44.76 (476.9649, 5054.04)(477.9648, 1341.74)(478.965, 818.95) FindByMolecularFeature C18 H6 N8 O3 S3 6
C19 H40 O4 [ C19 H40 O4, overall=23.80, db=0.00, mfg=47.61 ] C19 H40 O4 + 332.2923 12.9661665 23.8 (333.3, 4417.48)(350.3263, 2662.57)(351.3287, 1205.22) FindByMolecularFeature C19 H40 O4 6
C20 H Cl3 N O18 S3 [ C20 H Cl3 N O18 S3, overall=32.93, db=0.00, mfg=65.86 ] C20 H Cl3 N O18 S3 + 743.7421 0.8876667 32.93 (744.7506, 7300.0)(745.7495, 2654.08)(746.7451, 8534.17) FindByMolecularFeature C20 H Cl3 N O18 S3 6
C20 H19 Cl3 N O2 S [ C20 H19 Cl3 N O2 S, overall=23.81, db=0.00, mfg=47.62 ] C20 H19 Cl3 N O2 S + 442.0185 5.0481668 23.81 (465.0084, 3696.39)(460.054, 2621.4) FindByMolecularFeature C20 H19 Cl3 N O2 S 6
C20 H2 N2 O18 S [ C20 H2 N2 O18 S, overall=37.63, db=0.00, mfg=75.27 ] C20 H2 N2 O18 S - 589.9029 0.86866665 37.63 (588.8959, 19555.27)(589.8992, 1903.58)(590.8986, 1138.47) FindByMolecularFeature C20 H2 N2 O18 S 6
C20 H3 N3 O10 S +6.385 [ C20 H3 N3 O10 S, overall=31.24, db=0.00, mfg=62.48 ] C20 H3 N3 O10 S +6.385 + 476.953 6.385 31.24 (477.9606, 25839.03)(478.9649, 3135.45) FindByMolecularFeature C20 H3 N3 O10 S 6
C20 H37 N O3 S4 [ C20 H37 N O3 S4, overall=44.16, db=0.00, mfg=88.33 ] C20 H37 N O3 S4 - 467.1625 1.3821667 44.16 (466.1558, 1792.04)(467.1446, 1182.6)(526.1765, 22637.54)(527.1794, 6041.02)(528.1905, 4627.66)(529.191, 804.89) FindByMolecularFeature C20 H37 N O3 S4 6
C22 Cl2 N O15 S5 [ C22 Cl2 N O15 S5, overall=23.94, db=0.00, mfg=47.87 ] C22 Cl2 N O15 S5 + 747.731 0.8955 23.94 (748.7383, 7883.94)(749.7495, 2597.14)(750.7199, 6491.56)(751.742, 2141.69) FindByMolecularFeature C22 Cl2 N O15 S5 6
C22 H33 N4 O23 S [ C22 H33 N4 O23 S, overall=30.46, db=0.00, mfg=60.92 ] C22 H33 N4 O23 S + 753.1252 6.6193333 30.46 (754.1325, 34204.81)(755.1351, 4153.94) FindByMolecularFeature C22 H33 N4 O23 S 6
C23 H12 N11 O13 [ C23 H12 N11 O13, overall=37.73, db=0.00, mfg=75.45 ] C23 H12 N11 O13 + 650.0621 6.393 37.73 (651.0694, 61384.98)(652.0717, 14576.09) FindByMolecularFeature C23 H12 N11 O13 6
C23 H38 N4 O8 [ C23 H38 N4 O8, overall=49.58, db=0.00, mfg=99.15 ] C23 H38 N4 O8 + 498.268 5.0833335 49.58 (521.2568, 2439.68)(499.2746, 11501.96)(500.2776, 2647.0)(516.3028, 378566.78)(517.305, 103425.13)(518.3069, 21326.02)(519.3098, 3229.48) FindByMolecularFeature C23 H38 N4 O8 6
C25 H27 N10 O [ C25 H27 N10 O, overall=41.08, db=0.00, mfg=82.15 ] C25 H27 N10 O + 483.2365 7.4746666 41.08 (506.2256, 8235.99)(507.2305, 3011.83)(484.2441, 8428.82)(485.2469, 2435.34) FindByMolecularFeature C25 H27 N10 O 6
C25 H46 Cl2 N3 O13 S3 [ C25 H46 Cl2 N3 O13 S3, overall=23.81, db=0.00, mfg=47.62 ] C25 H46 Cl2 N3 O13 S3 + 762.1575 13.364501 23.81 (785.1462, 2283.88)(780.1917, 3430.73)(781.1908, 2796.0)(782.1882, 2510.11) FindByMolecularFeature C25 H46 Cl2 N3 O13 S3 6
C25 H50 N8 O4 [ C25 H50 N8 O4, overall=39.95, db=0.00, mfg=79.91 ] C25 H50 N8 O4 + 526.3958 14.504833 39.95 (527.4033, 5672.28)(528.4068, 1657.52) FindByMolecularFeature C25 H50 N8 O4 6
C26 H53 N8 O10 [ C26 H53 N8 O10, overall=49.11, db=0.00, mfg=98.22 ] C26 H53 N8 O10 + 637.3889 5.331333 49.11 (638.3962, 232210.47)(639.3994, 68550.28)(640.4017, 17793.54)(641.403, 2725.33) FindByMolecularFeature C26 H53 N8 O10 6
C26 H54 Cl3 N24 O3 [ C26 H54 Cl3 N24 O3, overall=33.70, db=0.00, mfg=67.39 ] C26 H54 Cl3 N24 O3 - 855.3854 0.8908334 33.7 (854.3814, 6508.43)(855.3792, 3187.22)(856.3758, 4384.13)(857.3738, 2132.98)(858.3774, 4242.0) FindByMolecularFeature C26 H54 Cl3 N24 O3 6
C27 Cl2 O12 S5 [ C27 Cl2 O12 S5, overall=31.44, db=0.00, mfg=62.88 ] C27 Cl2 O12 S5 + 745.7347 0.88949996 31.44 (746.7414, 7751.38)(747.7509, 2905.14)(748.7376, 6977.68)(749.7527, 2210.95) FindByMolecularFeature C27 Cl2 O12 S5 6
C27 H23 Cl N14 O5 S5 [ C27 H23 Cl N14 O5 S5, overall=39.38, db=0.00, mfg=78.76 ] C27 H23 Cl N14 O5 S5 - 818.0249 5.026833 39.38 (817.0177, 7514.02)(818.0196, 5297.25)(819.0149, 15223.89)(820.0169, 6765.4)(821.0124, 12742.05)(822.0143, 4578.69)(823.0118, 5614.15)(799.0098, 2785.99)(800.0107, 959.48)(801.0049, 1520.61)(802.0055, 770.16)(803.0058, 814.27) FindByMolecularFeature C27 H23 Cl N14 O5 S5 6
C28 H57 N8 O11 [ C28 H57 N8 O11, overall=49.24, db=0.00, mfg=98.48 ] C28 H57 N8 O11 + 681.4144 5.4481664 49.24 (682.4229, 306471.97)(683.4256, 100614.26)(684.4273, 25270.15)(685.4307, 4106.96) FindByMolecularFeature C28 H57 N8 O11 6
C3 H3 Cl3 N O S2 [ C3 H3 Cl3 N O S2, overall=22.90, db=0.00, mfg=45.79 ] C3 H3 Cl3 N O S2 + 237.8735 0.89233327 22.9 (260.8592, 1907.32)(238.8801, 6984.3)(476.7559, 8232.45) FindByMolecularFeature C3 H3 Cl3 N O S2 6
C30 H39 N15 O3 [ C30 H39 N15 O3, overall=49.24, db=0.00, mfg=98.49 ] C30 H39 N15 O3 - 657.3355 6.9455 49.24 (656.3288, 44948.57)(657.3314, 17851.05)(658.3339, 4598.12) FindByMolecularFeature C30 H39 N15 O3 6
C31 H24 Cl N O30 S [ C31 H24 Cl N O30 S, overall=40.56, db=0.00, mfg=81.13 ] C31 H24 Cl N O30 S - 956.9786 0.98149997 40.56 (955.972, 19340.39)(956.9749, 4513.59)(957.9705, 7022.91)(958.9717, 445.83) FindByMolecularFeature C31 H24 Cl N O30 S 6
C31 H44 N5 O5 S2 [ C31 H44 N5 O5 S2, overall=41.87, db=0.00, mfg=83.74 ] C31 H44 N5 O5 S2 + 630.2768 6.9501667 41.87 (653.2702, 1712.08)(631.284, 14934.88)(632.2883, 5750.06)(633.2913, 3285.28) FindByMolecularFeature C31 H44 N5 O5 S2 6
C31 H61 N5 O12 [ C31 H61 N5 O12, overall=49.27, db=0.00, mfg=98.53 ] C31 H61 N5 O12 + 695.4303 5.817167 49.27 (696.4385, 166041.14)(697.4417, 55562.96)(698.4438, 13887.03)(699.4457, 2957.81) FindByMolecularFeature C31 H61 N5 O12 6
C32 H44 N4 O4 +8.955001 [ C32 H44 N4 O4, overall=49.58, db=0.00, mfg=99.16 ] C32 H44 N4 O4 +8.955001 + 548.3365 8.955001 49.58 (549.3436, 71048.61)(550.3465, 26555.98)(551.3482, 5147.39) FindByMolecularFeature C32 H44 N4 O4 6
C32 H48 N2 O7 S2 [ C32 H48 N2 O7 S2, overall=41.96, db=0.00, mfg=83.93 ] C32 H48 N2 O7 S2 + 636.2898 9.219668 41.96 (659.2785, 2882.36)(660.2858, 1008.7)(637.2968, 10994.72)(638.3, 4418.87)(639.3069, 2334.39) FindByMolecularFeature C32 H48 N2 O7 S2 6
C32 H52 O3 S2 [ C32 H52 O3 S2, overall=44.31, db=0.00, mfg=88.62 ] C32 H52 O3 S2 - 548.3341 6.929333 44.31 (547.3267, 15970.62)(548.3299, 5679.24)(549.34, 3000.48)(550.3438, 655.7) FindByMolecularFeature C32 H52 O3 S2 6
C32 H65 N O17 [ C32 H65 N O17, overall=49.33, db=0.00, mfg=98.67 ] C32 H65 N O17 + 735.4256 5.7426667 49.33 (736.4336, 276451.38)(737.4365, 99030.96)(738.4385, 27571.59)(739.441, 5046.68)(740.442, 568.97) FindByMolecularFeature C32 H65 N O17 6
C34 H46 O13 S [ C34 H46 O13 S, overall=46.85, db=0.00, mfg=93.69 ] C34 H46 O13 S - 694.2649 6.947 46.85 (693.2577, 6874.59)(694.2612, 2613.58)(695.2622, 1232.46) FindByMolecularFeature C34 H46 O13 S 6
C35 H47 N8 O3 [ C35 H47 N8 O3, overall=35.66, db=0.00, mfg=71.32 ] C35 H47 N8 O3 + 627.3762 11.788499 35.66 (628.3842, 3863.84)(629.3881, 1729.0) FindByMolecularFeature C35 H47 N8 O3 6
C35 H65 N12 O3 [ C35 H65 N12 O3, overall=34.01, db=0.00, mfg=68.03 ] C35 H65 N12 O3 + 701.5291 12.737167 34.01 (702.5377, 3863.69)(703.5401, 1941.7) FindByMolecularFeature C35 H65 N12 O3 6
C35 H73 N3 O4 [ C35 H73 N3 O4, overall=23.80, db=0.00, mfg=47.59 ] C35 H73 N3 O4 - 599.5612 0.89133334 23.8 (1198.1244, 1391.21)(598.5539, 8265.28)(599.5551, 6433.87)(600.556, 4895.5)(658.5741, 2355.46)(644.5587, 3849.7) FindByMolecularFeature C35 H73 N3 O4 6
C39 H72 Cl N2 O3 [ C39 H72 Cl N2 O3, overall=31.98, db=0.00, mfg=63.97 ] C39 H72 Cl N2 O3 - 651.5266 0.89350003 31.98 (650.5193, 6357.93)(651.5232, 3532.25)(652.5066, 4134.92) FindByMolecularFeature C39 H72 Cl N2 O3 6
C4 H3 N2 O2 S [ C4 H3 N2 O2 S, overall=30.12, db=0.00, mfg=60.24 ] C4 H3 N2 O2 S + 142.9896 0.8376667 30.12 (125.9863, 52396.93)(126.9897, 2199.08)(143.9951, 3764.92)(286.9894, 2348.71) FindByMolecularFeature C4 H3 N2 O2 S 6
C4 H3 N2 O2 S4 [ C4 H3 N2 O2 S4, overall=23.80, db=0.00, mfg=47.60 ] C4 H3 N2 O2 S4 + 238.9078 0.88383335 23.8 (500.8041, 5886.73)(256.9415, 34585.25) FindByMolecularFeature C4 H3 N2 O2 S4 6
C4 H5 Cl2 N4 O2 S [ C4 H5 Cl2 N4 O2 S, overall=44.87, db=0.00, mfg=89.75 ] C4 H5 Cl2 N4 O2 S - 242.9512 1.2745 44.87 (241.944, 13214.7)(242.9466, 1024.7)(243.9411, 7563.56) FindByMolecularFeature C4 H5 Cl2 N4 O2 S 6
C4 H5 Cl2 N4 O2 S -1.0296665 [ C4 H5 Cl2 N4 O2 S, overall=48.28, db=0.00, mfg=96.57 ] C4 H5 Cl2 N4 O2 S -1.0296665 - 242.9509 1.0296665 48.28 (241.9438, 18787.83)(242.946, 1743.0)(243.9409, 12071.52)(244.9429, 661.76)(245.939, 2085.11) FindByMolecularFeature C4 H5 Cl2 N4 O2 S 6
C4 H5 N4 O2 S2 [ C4 H5 N4 O2 S2, overall=23.79, db=0.00, mfg=47.58 ] C4 H5 N4 O2 S2 - 204.9852 0.81133336 23.79 (203.9779, 3204.34)(249.9835, 2242.44) FindByMolecularFeature C4 H5 N4 O2 S2 6
C4 H7 N O2 [ C4 H7 N O2, overall=33.67, db=0.00, mfg=67.33 ] C4 H7 N O2 + 101.0502 1.4043332 33.67 (84.0445, 1116.34)(124.0393, 162436.83)(125.0428, 11656.06)(126.0538, 2090.24)(225.0917, 1513.38)(102.0553, 2802.92)(203.1067, 2253.74) FindByMolecularFeature C4 H7 N O2 6
C43 H57 N11 O3 [ C43 H57 N11 O3, overall=32.41, db=0.00, mfg=64.81 ] C43 H57 N11 O3 + 775.4663 12.465167 32.41 (776.4713, 8310.5)(777.4765, 4250.34) FindByMolecularFeature C43 H57 N11 O3 6
C44 H77 Cl2 N5 [ C44 H77 Cl2 N5, overall=23.81, db=0.00, mfg=47.62 ] C44 H77 Cl2 N5 + 745.5546 0.9021666 23.81 (768.5448, 10708.96)(763.584, 7847.73) FindByMolecularFeature C44 H77 Cl2 N5 6
C46 H66 Cl3 N5 O2 S5 [ C46 H66 Cl3 N5 O2 S5, overall=35.76, db=0.00, mfg=71.52 ] C46 H66 Cl3 N5 O2 S5 - 985.2876 0.891 35.76 (984.283, 3951.57)(985.2812, 2961.5)(986.2764, 5005.4)(987.2742, 2567.03)(988.2728, 3205.35)(989.2933, 1842.44)(990.2806, 2516.45) FindByMolecularFeature C46 H66 Cl3 N5 O2 S5 6
C46 H73 Cl3 N2 S [ C46 H73 Cl3 N2 S, overall=32.59, db=0.00, mfg=65.17 ] C46 H73 Cl3 N2 S + 790.4555 0.90183336 32.59 (813.438, 4531.19)(791.4628, 12846.16)(792.4828, 9208.72)(793.4604, 13091.82)(794.4507, 7486.58)(795.4592, 11349.88) FindByMolecularFeature C46 H73 Cl3 N2 S 6
C47 H82 N4 O9 [ C47 H82 N4 O9, overall=41.90, db=0.00, mfg=83.79 ] C47 H82 N4 O9 - 846.6063 13.721667 41.9 (845.599, 4010.26)(846.6066, 1927.0)(847.6114, 746.54)(905.6174, 1694.29)(906.6184, 838.69)(907.615, 621.12) FindByMolecularFeature C47 H82 N4 O9 6
C48 H78 O7 +10.6095 [ C48 H78 O7, overall=49.82, db=0.00, mfg=99.65 ] C48 H78 O7 +10.6095 + 766.5749 10.6095 49.82 (767.5821, 42685.16)(768.5852, 22501.22)(769.589, 6982.39)(770.5919, 1380.03) FindByMolecularFeature C48 H78 O7 6
C5 Cl O3 [ C5 Cl O3, overall=18.72, db=0.00, mfg=37.45 ] C5 Cl O3 + 142.9524 0.8376667 18.72 (143.9594, 2662.76)(160.986, 2690.63) FindByMolecularFeature C5 Cl O3 6
C5 H N O10 [ C5 H N O10, overall=23.80, db=0.00, mfg=47.59 ] C5 H N O10 + 234.9611 0.9145 23.8 (257.9511, 5648.9)(235.9674, 4806.62) FindByMolecularFeature C5 H N O10 6
C5 H5 Cl2 N4 O2 [ C5 H5 Cl2 N4 O2, overall=23.78, db=0.00, mfg=47.56 ] C5 H5 Cl2 N4 O2 + 222.9827 0.83516663 23.78 (223.9899, 72937.84)(224.9915, 23563.43)(225.9883, 22463.97)(241.0129, 1595.8) FindByMolecularFeature C5 H5 Cl2 N4 O2 6
C5 H5 N5 O2 S [ C5 H5 N5 O2 S, overall=38.66, db=0.00, mfg=77.32 ] C5 H5 N5 O2 S + 199.0161 0.8358333 38.66 (200.0236, 28292.06)(201.0259, 2768.16) FindByMolecularFeature C5 H5 N5 O2 S 6
C51 H77 N3 O8 S [ C51 H77 N3 O8 S, overall=44.92, db=0.00, mfg=89.83 ] C51 H77 N3 O8 S - 891.5431 10.586999 44.92 (890.5359, 5428.9)(891.5395, 2780.45)(892.5425, 1365.94) FindByMolecularFeature C51 H77 N3 O8 S 6
C53 H67 N O3 [ C53 H67 N O3, overall=23.81, db=0.00, mfg=47.62 ] C53 H67 N O3 + 765.516 0.9018333 23.81 (788.5013, 14053.42)(783.5509, 11030.13) FindByMolecularFeature C53 H67 N O3 6
C53 H98 O3 S3 [ C53 H98 O3 S3, overall=38.19, db=0.00, mfg=76.37 ] C53 H98 O3 S3 - 878.6686 13.4305 38.19 (877.6613, 2468.07)(878.6647, 1834.14)(879.6629, 1257.51) FindByMolecularFeature C53 H98 O3 S3 6
C55 H84 N O S [ C55 H84 N O S, overall=36.27, db=0.00, mfg=72.55 ] C55 H84 N O S - 806.6284 13.717 36.27 (805.6221, 6012.8)(806.6242, 4414.11)(807.618, 2449.19) FindByMolecularFeature C55 H84 N O S 6
C6 H7 N O5 S [ C6 H7 N O5 S, overall=48.83, db=0.00, mfg=97.65 ] C6 H7 N O5 S - 205.0044 1.1776667 48.83 (203.9971, 44041.18)(205.0011, 3381.65)(205.9954, 2019.06) FindByMolecularFeature C6 H7 N O5 S 6
C7 H Cl N O6 S [ C7 H Cl N O6 S, overall=46.33, db=0.00, mfg=92.66 ] C7 H Cl N O6 S + 261.9212 0.884 46.33 (284.9106, 33318.48)(285.9138, 1486.25)(286.9077, 10532.42)(546.8298, 16086.64) FindByMolecularFeature C7 H Cl N O6 S 6
C7 H7 O3 S [ C7 H7 O3 S, overall=39.15, db=0.00, mfg=78.30 ] C7 H7 O3 S + 171.0116 0.81783324 39.15 (172.0189, 40576.76)(173.0218, 2832.57)(189.0451, 3007.54) FindByMolecularFeature C7 H7 O3 S 6
C8 H Cl N2 O6 S5 [ C8 H Cl N2 O6 S5, overall=38.31, db=0.00, mfg=76.63 ] C8 H Cl N2 O6 S5 - 415.811 0.8815 38.31 (890.6427, 984.32)(876.6238, 2051.41)(414.8037, 22212.04)(415.8088, 901.53)(416.8006, 11591.01) FindByMolecularFeature C8 H Cl N2 O6 S5 6
C8 H17 N O3 [ C8 H17 N O3, overall=49.30, db=0.00, mfg=98.59 ] C8 H17 N O3 + 175.1213 1.650333 49.3 (158.117, 1494.23)(198.1122, 4217.04)(176.1286, 189114.1)(177.132, 17372.81)(178.1337, 2047.18) FindByMolecularFeature C8 H17 N O3 6
C8 H2 Cl2 N3 O10 S [ C8 H2 Cl2 N3 O10 S, overall=41.82, db=0.00, mfg=83.64 ] C8 H2 Cl2 N3 O10 S + 401.8824 0.8828333 41.82 (424.8718, 34237.21)(425.8768, 2162.8)(426.8683, 22700.11)(826.7538, 6599.76) FindByMolecularFeature C8 H2 Cl2 N3 O10 S 6
C9 H14 N4 O2 [ C9 H14 N4 O2, overall=42.89, db=0.00, mfg=85.78 ] C9 H14 N4 O2 + 210.1111 1.6898333 42.89 (233.1004, 29542.85)(234.1035, 2950.1)(211.1196, 21298.19)(228.1467, 14845.37)(229.1505, 6904.47) FindByMolecularFeature C9 H14 N4 O2 6
C9 H8 N7 O2 [ C9 H8 N7 O2, overall=32.69, db=0.00, mfg=65.39 ] C9 H8 N7 O2 - 246.0735 1.3846668 32.69 (245.0663, 3816.74)(246.0643, 1301.55)(305.0873, 7521.72)(306.0879, 1835.69) FindByMolecularFeature C9 H8 N7 O2 6
CAY10598 +6.008167 CAY10598 [ C21 H29 N5 O2, overall=57.62, db=57.62, CAS ID=346673-06-1, METLIN ID=45515 ] 346673-06-1 CAY10598 +6.008167 + 400.2557 6.008167 57.62 (401.263, 163680.47)(402.2656, 18727.76)(403.2685, 1066.04) FindByMolecularFeature C21 H29 N5 O2 6
CG 4305 CG 4305 [ C25 H32 O4, overall=70.45, db=70.45, METLIN ID=45349 ] CG 4305 - 456.2532 8.9955 70.45 (455.2457, 5338.57)(456.2497, 1642.41) FindByMolecularFeature C25 H32 O4 6
Chenodeoxycholic acid 3-sulfate -7.4361663 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.12, db=98.12, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -7.4361663 - 472.2473 7.4361663 98.12 (943.4908, 4292.74)(944.4947, 2222.63)(945.4955, 1245.29)(471.2417, 330327.8)(472.2442, 89947.11)(473.2435, 27180.77)(474.2445, 5702.11)(475.2463, 932.43) FindByMolecularFeature C24 H40 O7 S 6 LMST05020024
Chenodeoxycholic acid 3-sulfate -8.198167 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=92.03, db=92.03, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -8.198167 - 472.2477 8.198167 92.03 (471.2407, 16350.14)(472.2431, 4561.81)(473.2418, 1391.84) FindByMolecularFeature C24 H40 O7 S 6 LMST05020024
Chenodeoxycholic acid 3-sulfate -8.3376665 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=96.99, db=96.99, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -8.3376665 - 472.2481 8.3376665 96.99 (943.492, 103459.05)(944.4955, 55669.58)(945.4954, 24194.57)(946.4951, 8952.38)(947.4997, 2796.14)(471.2412, 922920.0)(472.2447, 258185.92)(473.2435, 71296.05)(474.2443, 15463.55)(475.2446, 2490.79) FindByMolecularFeature C24 H40 O7 S 6 LMST05020024
Chlorate Chlorate [ Cl H O3, overall=47.59, db=47.59, CAS ID=14866-68-3, KEGG ID=C01485, METLIN ID=58081, HMP ID=HMDB02036 ] 14866-68-3 Chlorate + 83.9615 0.8848333 47.59 C01485 (106.9507, 25076.08)(190.9122, 5535.53) FindByMolecularFeature Cl H O3 6 HMDB02036
cholesterol sulfate cholesterol sulfate [ C27 H46 O4 S, overall=93.64, db=93.64, Lipid ID=LMST05020016, CAS ID=1256-86-6, KEGG ID=C18043, METLIN ID=5625, HMP ID=HMDB00653 ] 1256-86-6 cholesterol sulfate - 466.3103 13.266 93.64 C18043 (465.303, 11851.17)(466.3059, 3642.84)(467.3053, 1340.08) FindByMolecularFeature C27 H46 O4 S 6 HMDB00653 LMST05020016
ciclopirox ciclopirox [ C12 H17 N O2, overall=85.50, db=85.50, CAS ID=29342-05-0, METLIN ID=3961 ] 29342-05-0 ciclopirox + 207.1265 3.7878335 85.5 (208.1336, 28800.33)(209.1374, 4189.29) FindByMolecularFeature C12 H17 N O2 6
cis-2-Carboxycyclohexyl-acetic acid cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=45.06, db=45.06, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid + 186.09 5.2615 45.06 C14112 (169.088, 2310.21)(209.0793, 4867.61)(187.0972, 12925.32)(204.1236, 7917.69)(205.1294, 1412.39) FindByMolecularFeature C9 H14 O4 6
cis-Zeatin +1.6605 cis-Zeatin [ C10 H13 N5 O, overall=77.34, db=77.34, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +1.6605 + 219.1126 1.6605 77.34 C15545 (220.1199, 54228.49)(221.1145, 9274.52)(222.1141, 1574.99) FindByMolecularFeature C10 H13 N5 O 6
Crassin Acetate +5.5943336 Crassin Acetate [ C22 H32 O5, overall=71.67, db=71.67, CAS ID=28068-69-1, METLIN ID=43734 ] 28068-69-1 Crassin Acetate +5.5943336 + 359.1995 5.5943336 71.67 (377.2334, 15124.51)(378.2363, 2450.39)(736.4313, 7540.27)(737.4358, 2239.01)(738.4363, 1120.07) FindByMolecularFeature C22 H32 O5 6
Cys Lys His -6.1503334 Cys Lys His [ C15 H26 N6 O4 S, overall=92.05, db=92.05, METLIN ID=22280 ] Cys Lys His -6.1503334 - 386.1751 6.1503334 92.05 (385.1679, 17447.2)(386.1707, 3699.11)(387.1674, 1405.54) FindByMolecularFeature C15 H26 N6 O4 S 6
Cys Phe Ile Cys Phe Ile [ C18 H27 N3 O4 S, overall=54.42, db=54.42, METLIN ID=17559 ] Cys Phe Ile + 381.1753 1.0556666 54.42 (404.1639, 6348.24)(382.1824, 12658.69)(383.1855, 2056.63) FindByMolecularFeature C18 H27 N3 O4 S 6
Decenedioic acid +4.6705003 Decenedioic acid [ C10 H16 O4, overall=75.46, db=75.46, CAS ID=72879-22-2, METLIN ID=5578, HMP ID=HMDB00603 ] 72879-22-2 Decenedioic acid +4.6705003 + 200.1055 4.6705003 75.46 (183.1021, 15798.39)(184.105, 2796.54)(223.096, 2898.68)(201.112, 2496.32)(218.1393, 11309.68)(219.1417, 1830.83) FindByMolecularFeature C10 H16 O4 6 HMDB00603
Derricin Derricin [ C21 H22 O3, overall=68.80, db=68.80, Lipid ID=LMPK12120009, METLIN ID=51815 ] Derricin + 322.1536 5.3128333 68.8 (345.1434, 4977.98)(346.1443, 1584.71)(323.1608, 23799.9)(324.1639, 5123.96)(325.1698, 1578.78) FindByMolecularFeature C21 H22 O3 6 LMPK12120009
Desmethyl fluvoxamine +5.174333 Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=62.65, db=62.65, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine +5.174333 + 304.1431 5.174333 62.65 (327.1324, 11627.17)(328.1366, 2982.9)(305.1503, 23140.42)(306.154, 5063.42)(307.1579, 1401.86) FindByMolecularFeature C14 H19 F3 N2 O2 6
D-Fructofuranose 1,2':2,3'-dianhydride +1.2064999 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=93.30, db=93.30, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride +1.2064999 + 324.106 1.2064999 93.3 C04420 (347.0948, 70373.06)(348.0981, 9174.88)(349.1075, 3341.09)(671.2007, 2573.87)(325.1174, 1454.82)(342.1397, 13102.82)(343.1488, 1458.63)(344.1508, 2151.79) FindByMolecularFeature C12 H20 O10 6
D-Fructofuranose 1,2':2,3'-dianhydride +1.2639999 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=80.86, db=80.86, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride +1.2639999 + 346.0877 1.2639999 80.86 C04420 (329.0845, 2593.08)(347.0948, 36304.83)(348.0988, 6231.85) FindByMolecularFeature C12 H20 O10 6
D-Fructofuranose 1,2':2,3'-dianhydride +1.3396667 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=84.91, db=84.91, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride +1.3396667 + 324.1057 1.3396667 84.91 C04420 (347.0949, 145653.33)(348.0986, 19901.85)(342.1396, 42478.81)(343.1463, 6784.79)(344.1516, 5926.77) FindByMolecularFeature C12 H20 O10 6
D-Fructuronic acid D-Fructuronic acid [ C6 H10 O7, overall=86.79, db=86.79, CAS ID=13425-76-8, KEGG ID=C00905, METLIN ID=3330 ] 13425-76-8 D-Fructuronic acid - 194.0425 0.9211667 86.79 C00905 (193.0352, 26648.32)(194.0386, 1837.53)(253.0568, 1762.67)(175.0242, 1796.8) FindByMolecularFeature C6 H10 O7 6
DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) [ C45 H70 O5, overall=91.25, db=91.25, METLIN ID=59184, HMP ID=HMDB07721 ] DG(22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) + 690.5221 13.123 91.25 (713.5117, 6088.88)(714.5134, 2480.25)(691.5308, 71900.91)(692.5332, 30702.69)(693.5338, 9058.0)(694.5353, 2760.34) FindByMolecularFeature C45 H70 O5 6 HMDB07721
Dihydroxycarteolol M2 +5.4789996 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=92.48, db=92.48, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +5.4789996 + 324.169 5.4789996 92.48 (347.1579, 5636.63)(348.1568, 1327.24)(325.1766, 36720.6)(326.1805, 6802.98)(327.1861, 1725.36) FindByMolecularFeature C16 H24 N2 O5 6
Dimethyl selenide Dimethyl selenide [ C2 H6 Se, overall=66.37, db=66.37, CAS ID=593-79-3, KEGG ID=C02535, METLIN ID=65783 ] 593-79-3 Dimethyl selenide - 163.9902 0.82100004 66.37 C02535 (162.983, 31794.86)(163.9864, 1425.82)(164.996, 520.16) FindByMolecularFeature C2 H6 Se 6
Dimethylaminoethyl reserpilinate Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=97.74, db=97.74, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate + 469.2573 6.5235004 97.74 C13441 (470.2646, 17389.78)(471.2678, 5169.75)(472.2704, 1395.66) FindByMolecularFeature C26 H35 N3 O5 6
Dimethylaminoethyl reserpilinate +6.585833 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=99.24, db=99.24, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate +6.585833 + 469.2577 6.585833 99.24 C13441 (492.248, 1902.06)(470.2655, 275154.56)(471.2687, 83186.0)(472.2717, 14848.97)(473.2742, 1945.57) FindByMolecularFeature C26 H35 N3 O5 6
Dinoflagellate luciferin +8.779167 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=29.28, db=29.28, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +8.779167 + 588.2945 8.779167 29.28 C19704 (611.2847, 1464.07)(589.303, 8337.44)(590.3048, 3482.97)(591.3173, 5477.3)(592.3205, 2773.9)(593.3339, 2001.62) FindByMolecularFeature C33 H40 N4 O6 6
Divinylchlorophyll a +12.409667 Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=68.87, db=68.87, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ] Divinylchlorophyll a +12.409667 + 907.5439 12.409667 68.87 C11850 (908.5512, 10198.95)(909.5526, 5937.94)(910.5583, 2000.93) FindByMolecularFeature C55 H70 Mg N4 O5 6
Docosahexaenoyl Serotonin +6.236 Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=55.07, db=55.07, CAS ID=283601-58-1, METLIN ID=62951 ] 283601-58-1 Docosahexaenoyl Serotonin +6.236 + 508.3046 6.236 55.07 (509.3119, 80212.27)(510.3159, 13603.46) FindByMolecularFeature C32 H42 N2 O2 6
dolichyl D-xylosyl phosphates +12.339667 dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=60.23, db=60.23, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ] dolichyl D-xylosyl phosphates +12.339667 + 555.3247 12.339667 60.23 C01191 (573.3587, 10920.93)(574.3612, 3184.66)(1128.6818, 2046.82)(1129.6849, 1395.62) FindByMolecularFeature C30 H53 O8 P 6 LMPR03080011
D-Phenyllactic acid +5.6229997 D-Phenyllactic acid [ C9 H10 O3, overall=39.34, db=39.34, METLIN ID=5547, HMP ID=HMDB00563 ] D-Phenyllactic acid +5.6229997 + 166.0641 5.6229997 39.34 (189.0529, 4110.94)(167.0729, 1286.57)(184.0981, 10402.42) FindByMolecularFeature C9 H10 O3 6 HMDB00563
D-Phe-Pro-Arg-CH2Cl D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=57.93, db=57.93, KEGG ID=C02828, METLIN ID=65847 ] D-Phe-Pro-Arg-CH2Cl + 467.2421 6.4085 57.93 C02828 (468.2489, 21967.31)(469.2525, 7077.58) FindByMolecularFeature C21 H31 Cl N6 O3 6
Dyphylline +1.18 Dyphylline [ C10 H14 N4 O4, overall=86.82, db=86.82, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline +1.18 + 254.1007 1.18 86.82 C07819 (277.0906, 34750.5)(278.0937, 4182.89)(255.1077, 5728.41)(272.1338, 7949.92) FindByMolecularFeature C10 H14 N4 O4 6
Echlomezole Echlomezole [ C5 H5 Cl3 N2 O S, overall=56.60, db=56.60, CAS ID=2593-15-9, KEGG ID=C18460, METLIN ID=72266 ] 2593-15-9 Echlomezole - 291.9221 5.604667 56.6 C18460 (290.9148, 23152.64)(291.9166, 3240.84)(292.9128, 13694.54)(293.9142, 1835.14)(294.9089, 2732.01) FindByMolecularFeature C5 H5 Cl3 N2 O S 6
ent-Corey PG-Lactone Diol +5.355833 ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=82.94, db=82.94, METLIN ID=64780 ] ent-Corey PG-Lactone Diol +5.355833 + 268.1679 5.355833 82.94 (251.161, 1386.97)(269.1752, 17493.91)(270.1777, 3346.11) FindByMolecularFeature C15 H24 O4 6
Ethyl-p-coumarate Ethyl-p-coumarate [ C11 H12 O3, overall=56.47, db=56.47, CAS ID=2979-06-8, METLIN ID=84964 ] 6/8/2979 Ethyl-p-coumarate + 192.0815 1.0198333 56.47 (215.0705, 15229.1)(216.0636, 1809.43)(217.0679, 8315.37)(407.1537, 5401.53)(193.088, 9324.94)(210.1151, 34450.91)(211.1159, 3246.01)(385.1708, 1406.5) FindByMolecularFeature C11 H12 O3 6
Euphorbia factor Ti2 Euphorbia factor Ti2 [ C32 H42 O7, overall=56.89, db=56.89, CAS ID=64180-96-7, KEGG ID=C09091, METLIN ID=67420 ] 64180-96-7 Euphorbia factor Ti2 - 538.2899 10.5876665 56.89 C09091 (537.2826, 4618.44)(538.2847, 1380.3) FindByMolecularFeature C32 H42 O7 6
Famciclovir Famciclovir [ C14 H19 N5 O4, overall=78.65, db=78.65, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ] 104227-87-4 Famciclovir + 321.143 1.2231667 78.65 C06993 (322.1499, 13205.44)(323.1536, 2645.29)(324.1612, 1197.85) FindByMolecularFeature C14 H19 N5 O4 6
Fuberidazole Fuberidazole [ C11 H8 N2 O, overall=54.42, db=54.42, CAS ID=3878-19-1, KEGG ID=C18737, METLIN ID=72512 ] 3878-19-1 Fuberidazole + 184.0619 0.8843334 54.42 C18737 (207.051, 31102.52)(208.0542, 2452.69)(209.0497, 2205.6)(185.0704, 3788.77) FindByMolecularFeature C11 H8 N2 O 6
Gabaculine +1.1775 Gabaculine [ C7 H9 N O2, overall=90.72, db=90.72, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +1.1775 + 139.0635 1.1775 90.72 C12110 (140.0708, 137711.97)(141.0713, 13073.28)(142.0814, 2086.37)(157.098, 2034.17)(296.1574, 1141.22) FindByMolecularFeature C7 H9 N O2 6
Gentamicin C1a Gentamicin C1a [ C19 H39 N5 O7, overall=80.46, db=80.46, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a + 471.2677 5.0485 80.46 C00908 (472.275, 13643.18)(473.2784, 3310.23) FindByMolecularFeature C19 H39 N5 O7 6
Gentamicin X2 -10.571 Gentamicin X2 [ C19 H38 N4 O10, overall=89.98, db=89.98, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 -10.571 - 528.2655 10.571 89.98 C17702 (527.2582, 9730.16)(528.2618, 2608.72)(529.2667, 777.65) FindByMolecularFeature C19 H38 N4 O10 6
Glu Tyr Pro Glu Tyr Pro [ C19 H25 N3 O7, overall=95.66, db=95.66, METLIN ID=22873 ] Glu Tyr Pro - 407.168 3.4086666 95.66 (406.1607, 30892.6)(407.1637, 7140.86)(408.1669, 1200.85) FindByMolecularFeature C19 H25 N3 O7 6
Gly Asp Gly Gly Asp Gly [ C8 H13 N3 O6, overall=71.23, db=71.23, METLIN ID=16761 ] Gly Asp Gly - 247.0819 5.1796665 71.23 (493.1553, 3116.99)(494.1589, 789.29)(495.1541, 564.43)(246.0748, 12538.93)(247.075, 1576.8) FindByMolecularFeature C8 H13 N3 O6 6
Gly His Phe Gly His Phe [ C17 H21 N5 O4, overall=45.90, db=45.90, METLIN ID=17499 ] Gly His Phe + 377.1688 1.6211667 45.9 (360.1674, 3968.47)(378.1761, 3015.9)(379.175, 1246.12)(380.1692, 3671.33) FindByMolecularFeature C17 H21 N5 O4 6
Glycyl-L-leucine +1.3846666 Glycyl-L-leucine [ C8 H16 N2 O3, overall=47.95, db=47.95, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +1.3846666 + 188.1169 1.3846666 47.95 C02155 (171.1128, 2125.29)(211.1085, 5356.28)(399.2263, 1799.53)(189.1245, 12218.02)(190.1212, 4855.77) FindByMolecularFeature C8 H16 N2 O3 6 HMDB00759
Glycyl-L-leucine +3.6463335 Glycyl-L-leucine [ C8 H16 N2 O3, overall=83.21, db=83.21, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +3.6463335 + 188.1166 3.6463335 83.21 C02155 (211.1062, 7608.85)(189.124, 77900.04)(190.1279, 7986.56)(377.2379, 6857.26) FindByMolecularFeature C8 H16 N2 O3 6 HMDB00759
Glycyl-L-leucine +3.7738333 Glycyl-L-leucine [ C8 H16 N2 O3, overall=86.44, db=86.44, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +3.7738333 + 188.1165 3.7738333 86.44 C02155 (211.1063, 7755.18)(189.1238, 79845.12)(190.127, 7928.42)(377.2378, 5803.21) FindByMolecularFeature C8 H16 N2 O3 6 HMDB00759
Helilupolone +6.3385005 Helilupolone [ C30 H38 O4, overall=59.22, db=59.22, Lipid ID=LMPK12120593, METLIN ID=52395 ] Helilupolone +6.3385005 + 462.2774 6.3385005 59.22 (463.2843, 27634.53)(464.2867, 2891.71) FindByMolecularFeature C30 H38 O4 6 LMPK12120593
Hexanoylglycine +1.2613333 Hexanoylglycine [ C8 H15 N O3, overall=32.61, db=32.61, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +1.2613333 + 173.1058 1.2613333 32.61 (174.1133, 9208.66)(175.1135, 988.76)(176.1024, 2238.77) FindByMolecularFeature C8 H15 N O3 6 HMDB00701
Homatropine Homatropine [ C16 H21 N O3, overall=97.92, db=97.92, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine + 275.1529 7.4163327 97.92 C07814 (298.1417, 24987.38)(299.1455, 5567.74)(276.1602, 216734.8)(277.1633, 38250.01)(278.1665, 5049.13)(279.1582, 1031.46) FindByMolecularFeature C16 H21 N O3 6
hydroxy-isocaproic acid hydroxy-isocaproic acid [ C6 H12 O3, overall=87.04, db=87.04, Lipid ID=LMFA01050408, METLIN ID=74702, HMP ID=HMDB00746 ] hydroxy-isocaproic acid - 132.0788 4.023 87.04 (131.0715, 42256.09)(132.0747, 3353.43) FindByMolecularFeature C6 H12 O3 6 HMDB00746 LMFA01050408
Icariside II +5.166 Icariside II [ C27 H30 O10, overall=98.97, db=98.97, Lipid ID=LMPK12112003, METLIN ID=50419 ] Icariside II +5.166 + 531.2105 5.166 98.97 (532.2174, 27922.6)(533.2204, 8328.82)(534.2248, 1934.5) FindByMolecularFeature C27 H30 O10 6 LMPK12112003
Ile Lys Met -9.708 Ile Lys Met [ C17 H34 N4 O4 S, overall=61.82, db=61.82, METLIN ID=20653 ] Ile Lys Met -9.708 - 450.2496 9.708 61.82 (449.2426, 7244.74)(450.2468, 1867.35)(451.2406, 2617.6) FindByMolecularFeature C17 H34 N4 O4 S 6
Ile Phe -5.4075 Ile Phe [ C15 H22 N2 O3, overall=85.68, db=85.68, METLIN ID=24033 ] Ile Phe -5.4075 - 278.162 5.4075 85.68 (277.1552, 5731.29)(278.1572, 1324.97)(323.1594, 4596.43)(324.1626, 1104.68)(259.1448, 7065.45)(260.1476, 1274.67) FindByMolecularFeature C15 H22 N2 O3 6
Imidazoleacetic acid Imidazoleacetic acid [ C5 H6 N2 O2, overall=98.73, db=98.73, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid + 126.043 3.4153335 98.73 C02835 (127.0502, 161740.58)(128.0539, 9389.83)(129.0559, 2028.16) FindByMolecularFeature C5 H6 N2 O2 6 HMDB02024
Indole-3-carboxaldehyde -6.2240005 Indole-3-carboxaldehyde [ C9 H7 N O, overall=87.68, db=87.68, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde -6.2240005 - 145.0528 6.2240005 87.68 C08493 (335.1077, 913.49)(144.0455, 21998.05)(145.0489, 2327.6) FindByMolecularFeature C9 H7 N O 6
Isoferulic acid -3.6185 Isoferulic acid [ C10 H10 O4, overall=96.36, db=96.36, CAS ID=537-73-5, KEGG ID=C10470, METLIN ID=64942 ] 537-73-5 Isoferulic acid -3.6185 - 194.0576 3.6185 96.36 C10470 (193.0502, 22598.59)(194.054, 2024.75)(195.0601, 523.07)(239.0557, 913.11) FindByMolecularFeature C10 H10 O4 6
Isoguvacine Isoguvacine [ C6 H9 N O2, overall=51.48, db=51.48, CAS ID=64603-90-3, KEGG ID=C13694, METLIN ID=69641 ] 64603-90-3 Isoguvacine + 127.0638 1.6366667 51.48 C13694 (128.0711, 3934.13)(145.097, 2032.38)(272.1654, 3138.39)(255.1348, 8525.8)(256.1344, 3258.37) FindByMolecularFeature C6 H9 N O2 6
Istamycin C1 Istamycin C1 [ C19 H37 N5 O6, overall=96.89, db=96.89, KEGG ID=C17996, METLIN ID=71992 ] Istamycin C1 + 431.2731 5.002 96.89 C17996 (432.2807, 837550.25)(433.2839, 175571.56)(434.2859, 34123.73)(435.2878, 4148.32) FindByMolecularFeature C19 H37 N5 O6 6
I-Urobilin +11.776668 I-Urobilin [ C33 H42 N4 O6, overall=97.62, db=97.62, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +11.776668 + 590.3103 11.776668 97.62 C05794 (613.2996, 5274.34)(614.3027, 1834.84)(591.3177, 17665.19)(592.3207, 7138.04)(593.3254, 1710.09) FindByMolecularFeature C33 H42 N4 O6 6 HMDB04160
I-Urobilin +11.907666 I-Urobilin [ C33 H42 N4 O6, overall=97.36, db=97.36, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +11.907666 + 590.3102 11.907666 97.36 C05794 (613.2996, 5569.43)(614.3024, 2016.91)(591.3175, 29226.16)(592.3208, 11980.18)(593.3253, 2638.61) FindByMolecularFeature C33 H42 N4 O6 6 HMDB04160
l-2-hydroxy-decanoic acid +4.8015003 l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=60.17, db=60.17, METLIN ID=35599 ] l-2-hydroxy-decanoic acid +4.8015003 + 188.1415 4.8015003 60.17 (171.1391, 2997.93)(189.1486, 5546.21)(190.1519, 1787.47) FindByMolecularFeature C10 H20 O3 6
L-Alanine, N-propyl- +1.3926667 L-Alanine, N-propyl- [ C6 H13 N O2, overall=97.12, db=97.12, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +1.3926667 + 131.095 1.3926667 97.12 (154.0867, 23360.77)(132.1022, 205914.08)(133.1054, 14374.94)(134.1169, 2596.4) FindByMolecularFeature C6 H13 N O2 6
L-Alanine, N-propyl- -2.2551665 L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.49, db=87.49, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- -2.2551665 - 131.0945 2.2551665 87.49 (130.0872, 25324.18)(131.0905, 1567.37) FindByMolecularFeature C6 H13 N O2 6
Lentiginosine +1.4033333 Lentiginosine [ C8 H15 N O2, overall=97.65, db=97.65, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.4033333 + 157.1105 1.4033333 97.65 C10155 (158.1178, 29076.26)(159.12, 5170.86)(175.1447, 130698.39)(176.1477, 13724.85)(177.1508, 1417.56) FindByMolecularFeature C8 H15 N O2 6
Lentiginosine +4.9998336 Lentiginosine [ C8 H15 N O2, overall=99.02, db=99.02, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +4.9998336 + 157.1106 4.9998336 99.02 C10155 (180.1001, 68057.91)(181.1035, 6588.18)(337.2099, 29880.64)(338.2128, 6039.02)(339.2024, 2049.24)(158.1179, 920775.94)(159.1213, 89612.38)(160.124, 7539.09)(315.2281, 76201.98)(316.2316, 14065.55)(317.2345, 1797.98) FindByMolecularFeature C8 H15 N O2 6
Leu Ala +1.3920001 Leu Ala [ C9 H18 N2 O3, overall=82.66, db=82.66, CAS ID=, METLIN ID=44685 ] Leu Ala +1.3920001 + 202.1322 1.3920001 82.66 (225.1198, 5965.18)(203.1394, 38837.96)(204.1408, 4753.91) FindByMolecularFeature C9 H18 N2 O3 6
Leu Ala +3.617667 Leu Ala [ C9 H18 N2 O3, overall=95.71, db=95.71, CAS ID=, METLIN ID=44685 ] Leu Ala +3.617667 + 202.1325 3.617667 95.71 (225.1221, 8563.09)(203.1399, 173950.62)(204.1433, 18942.31)(205.145, 2351.3)(405.2707, 13761.68)(406.2732, 2804.11) FindByMolecularFeature C9 H18 N2 O3 6
Leucyl-leucine +4.770833 Leucyl-leucine [ C12 H24 N2 O3, overall=97.74, db=97.74, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine +4.770833 + 244.1793 4.770833 97.74 C11332 (267.1675, 4663.1)(245.1867, 139579.23)(246.1897, 19431.28)(247.1925, 2703.32)(489.3647, 1832.42) FindByMolecularFeature C12 H24 N2 O3 6
L-isoleucyl-L-proline +1.6225 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=97.13, db=97.13, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +1.6225 + 228.1481 1.6225 97.13 (229.1554, 1082809.2)(230.1588, 134453.03)(231.1611, 16178.91)(232.1608, 2001.94)(246.1809, 1616.16) FindByMolecularFeature C11 H20 N2 O3 6 HMDB11174
lithocholic acid sulfate -9.106 lithocholic acid sulfate [ C24 H40 O6 S, overall=94.08, db=94.08, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate -9.106 - 456.253 9.106 94.08 (455.2458, 89519.91)(456.249, 25009.85)(457.2483, 6712.26)(458.2487, 1291.67) FindByMolecularFeature C24 H40 O6 S 6 HMDB00907 LMST05020015
Lophophorine Lophophorine [ C13 H17 N O3, overall=85.11, db=85.11, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine + 252.1478 1.1686667 85.11 C09573 (253.155, 36661.17)(254.1585, 6175.5) FindByMolecularFeature C13 H17 N O3 6
L-Urobilin +9.124333 L-Urobilin [ C33 H46 N4 O6, overall=97.92, db=97.92, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +9.124333 + 594.3411 9.124333 97.92 C05793 (617.3311, 8112.64)(618.3333, 2976.93)(595.3482, 19663.66)(596.3525, 7538.13)(597.3555, 1708.09) FindByMolecularFeature C33 H46 N4 O6 6 HMDB04159
L-Urobilinogen +8.0564995 L-Urobilinogen [ C33 H48 N4 O6, overall=98.64, db=98.64, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen +8.0564995 + 596.3575 8.0564995 98.64 C05789 (619.3467, 13387.32)(620.3491, 5382.18)(621.3524, 1326.06)(597.3648, 39952.11)(598.3679, 16078.54)(599.3706, 3713.61) FindByMolecularFeature C33 H48 N4 O6 6
Lys Lys Trp -9.660001 Lys Lys Trp [ C23 H36 N6 O4, overall=93.93, db=93.93, METLIN ID=23569 ] Lys Lys Trp -9.660001 - 460.2783 9.660001 93.93 (459.271, 15916.79)(460.274, 4109.18)(461.2768, 908.01) FindByMolecularFeature C23 H36 N6 O4 6
Malyngamide H Malyngamide H [ C26 H41 N O4, overall=99.37, db=99.37, METLIN ID=65446 ] Malyngamide H + 448.3301 9.892834 99.37 (449.3374, 42274.89)(450.3409, 12415.82)(451.3419, 2386.42) FindByMolecularFeature C26 H41 N O4 6
Meptazinol Meptazinol [ C15 H23 N O, overall=53.76, db=53.76, CAS ID=54340-58-8, METLIN ID=1137 ] 54340-58-8 Meptazinol + 233.179 8.7645 53.76 (234.1867, 5499.79)(235.1883, 1924.12) FindByMolecularFeature C15 H23 N O 6
Mesobilirubinogen +11.8145 Mesobilirubinogen [ C33 H44 N4 O6, overall=95.17, db=95.17, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +11.8145 + 592.3265 11.8145 95.17 C05790 (615.3147, 4075.09)(616.3213, 1907.16)(593.334, 15960.99)(594.3371, 5785.9)(595.3388, 1899.78) FindByMolecularFeature C33 H44 N4 O6 6 HMDB01898
Metamitron Metamitron [ C10 H10 N4 O, overall=78.20, db=78.20, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron + 202.0863 1.4001666 78.2 C10930 (203.0939, 17513.65)(204.0958, 2766.87)(220.1199, 4525.58)(422.2071, 2788.49)(405.185, 1660.78) FindByMolecularFeature C10 H10 N4 O 6
Methyldopate Methyldopate [ C12 H17 N O4, overall=41.61, db=41.61, CAS ID=, METLIN ID=43257 ] Methyldopate + 239.1171 3.2428334 41.61 (240.124, 9389.17)(241.1277, 1924.93)(242.1142, 3369.83)(257.1508, 2600.34) FindByMolecularFeature C12 H17 N O4 6
Mexacarbate Mexacarbate [ C12 H18 N2 O2, overall=77.57, db=77.57, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate + 222.1373 1.0606667 77.57 C18952 (223.1449, 38071.76)(224.1461, 6761.53) FindByMolecularFeature C12 H18 N2 O2 6
Midodrine Midodrine [ C12 H18 N2 O4, overall=82.72, db=82.72, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine + 254.1273 1.0793334 82.72 C07890 (255.1346, 24796.34)(256.1363, 3793.49) FindByMolecularFeature C12 H18 N2 O4 6
Midodrine +3.8175714 Midodrine [ C12 H18 N2 O4, overall=97.45, db=97.45, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine +3.8175714 + 254.1274 3.8175714 97.45 C07890 (237.1242, 17367.41)(238.1284, 3578.76)(277.1181, 10168.4)(278.1205, 2277.73)(255.1344, 81859.58)(256.138, 11040.36)(257.1426, 2020.49)(272.1633, 1253.56) FindByMolecularFeature C12 H18 N2 O4 7
Mitomycin Mitomycin [ C15 H18 N4 O5, overall=66.32, db=66.32, CAS ID=50-07-7, KEGG ID=C06681, METLIN ID=590 ] 50-07-7 Mitomycin + 334.1241 1.64 66.32 C06681 (335.1314, 102786.27)(336.135, 13540.22)(337.1379, 3799.79)(352.1604, 3051.24)(353.1605, 1374.7) FindByMolecularFeature C15 H18 N4 O5 6
MRE-269 -8.546166 MRE-269 [ C25 H29 N3 O3, overall=77.03, db=77.03, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 -8.546166 - 419.2197 8.546166 77.03 (418.212, 5053.14)(419.2156, 1364.97)(464.2169, 3344.21)(465.2226, 1334.06) FindByMolecularFeature C25 H29 N3 O3 6
Musk ambrette Musk ambrette [ C12 H16 N2 O5, overall=80.36, db=80.36, CAS ID=83-66-9, KEGG ID=C19461, METLIN ID=73155 ] 83-66-9 Musk ambrette + 268.1061 3.41 80.36 C19461 (291.0956, 2288.55)(269.1137, 25214.25)(270.1179, 4317.79)(286.1408, 3465.93)(287.1427, 1489.41) FindByMolecularFeature C12 H16 N2 O5 6
Musk ambrette +3.4893334 Musk ambrette [ C12 H16 N2 O5, overall=94.77, db=94.77, CAS ID=83-66-9, KEGG ID=C19461, METLIN ID=73155 ] 83-66-9 Musk ambrette +3.4893334 + 268.1065 3.4893334 94.77 C19461 (291.0969, 5883.22)(269.1138, 64127.56)(270.1168, 8927.47)(271.1274, 1635.87)(286.1402, 20450.43)(287.1402, 2867.99) FindByMolecularFeature C12 H16 N2 O5 6
Myxalamid S Myxalamid S [ C25 H41 N O4, overall=74.81, db=74.81, KEGG ID=C12157, METLIN ID=69328 ] Myxalamid S + 436.3295 10.609 74.81 C12157 (437.3367, 5889.79)(438.342, 1921.29) FindByMolecularFeature C25 H41 N O4 6
N6-Carbamoyl-DL-Lysine +1.024 N6-Carbamoyl-DL-Lysine [ C7 H15 N3 O3, overall=56.39, db=56.39, METLIN ID=85017 ] N6-Carbamoyl-DL-Lysine +1.024 + 189.111 1.024 56.39 (212.0947, 2680.53)(190.118, 14979.15)(191.1158, 2109.96)(192.1225, 6541.96) FindByMolecularFeature C7 H15 N3 O3 6
N8-Acetylspermidine N8-Acetylspermidine [ C9 H21 N3 O, overall=77.84, db=77.84, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ] 34450-15-2 N8-Acetylspermidine + 187.1691 0.97349995 77.84 C01029 (188.1761, 42525.68)(189.175, 5368.22) FindByMolecularFeature C9 H21 N3 O 6
Nabam -0.6946667 Nabam [ C4 H8 N2 S4, overall=74.26, db=74.26, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -0.6946667 - 257.9621 0.6946667 74.26 C18748 (256.9548, 55281.17)(257.9563, 4296.96)(258.9551, 3430.97) FindByMolecularFeature C4 H8 N2 S4 6
N-Acetylneuraminic Acid N-Acetylneuraminic Acid [ C11 H19 N O9, overall=50.60, db=50.60, CAS ID=131-48-6, KEGG ID=C00270, METLIN ID=24101, HMP ID=HMDB00800 ] 131-48-6 N-Acetylneuraminic Acid + 309.1076 0.96783334 50.6 C00270 (332.0958, 1253.34)(310.1148, 15038.58)(311.114, 4992.87)(312.1115, 5060.56) FindByMolecularFeature C11 H19 N O9 6 HMDB00800
N-Benzoyl-D-arginine N-Benzoyl-D-arginine [ C13 H18 N4 O3, overall=66.77, db=66.77, KEGG ID=C03001, METLIN ID=65879 ] N-Benzoyl-D-arginine + 278.1369 3.3984997 66.77 C03001 (261.1343, 1428.22)(279.1441, 19408.48)(280.148, 3283.14)(281.1509, 6198.15)(282.1483, 1787.78)(283.1605, 1034.28) FindByMolecularFeature C13 H18 N4 O3 6
N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ C9 H13 N5, overall=84.33, db=84.33, KEGG ID=C15344, METLIN ID=70817 ] N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine + 191.1161 1.3706666 84.33 C15344 (174.1129, 41334.02)(175.1158, 4560.39)(214.1081, 1978.52)(192.1237, 41390.23)(193.1268, 4160.07) FindByMolecularFeature C9 H13 N5 6
N-Cyclohexylformamide +1.6875 N-Cyclohexylformamide [ C7 H13 N O, overall=98.38, db=98.38, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +1.6875 + 127.1 1.6875 98.38 C11519 (128.1071, 72875.47)(129.11, 6173.61)(145.134, 790967.2)(146.1371, 71003.18)(147.1393, 4370.47) FindByMolecularFeature C7 H13 N O 6
N-Desmethyltolmetin N-Desmethyltolmetin [ C14 H13 N O3, overall=83.16, db=83.16, CAS ID=83263-12-1, METLIN ID=2872 ] 83263-12-1 N-Desmethyltolmetin + 243.0905 4.8136663 83.16 (244.0978, 27134.8)(245.1009, 4145.04) FindByMolecularFeature C14 H13 N O3 6
N-D-Glucosylarylamine N-D-Glucosylarylamine [ C12 H17 N O5, overall=66.06, db=66.06, KEGG ID=C03142, METLIN ID=65913 ] N-D-Glucosylarylamine + 272.1377 1.0120001 66.06 C03142 (273.145, 21599.42)(274.1454, 4918.78) FindByMolecularFeature C12 H17 N O5 6
N-D-Ribosylpurine N-D-Ribosylpurine [ C10 H12 N4 O4, overall=82.40, db=82.40, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine + 252.0849 1.0595001 82.4 C15586 (275.0741, 17725.42)(276.0779, 2304.54)(527.1579, 4544.41)(270.1195, 4191.39)(271.1294, 1666.04)(522.2021, 1548.64) FindByMolecularFeature C10 H12 N4 O4 6
N-D-Ribosylpurine -3.0763333 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=99.26, db=99.26, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -3.0763333 - 252.0852 3.0763333 99.26 C15586 (251.0783, 40441.34)(252.0814, 4761.46)(253.0833, 691.42) FindByMolecularFeature C10 H12 N4 O4 6
Neoilludin A -6.088667 Neoilludin A [ C15 H22 O6, overall=45.18, db=45.18, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A -6.088667 - 298.1408 6.088667 45.18 C19956 (297.1339, 1675.88)(343.139, 2813.85) FindByMolecularFeature C15 H22 O6 6
NH-DVal(NMe)-Val-OMe +4.8625 NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=96.70, db=96.70, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe +4.8625 + 244.1791 4.8625 96.7 (245.1867, 68035.73)(246.1893, 10981.63)(247.1902, 1173.69) FindByMolecularFeature C12 H24 N2 O3 6
N-Hydroxy-L-phenylalanine +5.861 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=69.28, db=69.28, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +5.861 + 181.0746 5.861 69.28 C19712 (164.0713, 15905.52)(165.0824, 2472.83)(182.082, 31437.51)(183.091, 2746.71) FindByMolecularFeature C9 H11 N O3 6
N-isovalerylglycine N-isovalerylglycine [ C7 H13 N O3, overall=46.32, db=46.32, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine + 159.0912 4.204 46.32 (182.0807, 4202.2)(160.0973, 17616.43) FindByMolecularFeature C7 H13 N O3 6
Normeperidinic acid glucuronide Normeperidinic acid glucuronide [ C18 H23 N O8, overall=66.32, db=66.32, CAS ID=71177-39-4, METLIN ID=1134 ] 71177-39-4 Normeperidinic acid glucuronide + 381.1429 3.2495003 66.32 (382.1502, 12300.05)(383.1549, 3703.56) FindByMolecularFeature C18 H23 N O8 6
Octylamine Octylamine [ C8 H19 N, overall=99.64, db=99.64, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ] 111-86-4 Octylamine + 129.152 4.8936663 99.64 C01740 (130.1592, 231934.47)(131.1625, 22629.57)(132.1664, 1240.68) FindByMolecularFeature C8 H19 N 6
O-Desmethylquinidine glucuronide O-Desmethylquinidine glucuronide [ C25 H30 N2 O8, overall=46.47, db=46.47, CAS ID=, METLIN ID=2224 ] O-Desmethylquinidine glucuronide + 486.2005 9.6005 46.47 (509.1887, 2904.58)(487.2073, 1830.37) FindByMolecularFeature C25 H30 N2 O8 6
Olanzapine Olanzapine [ C17 H20 N4 S, overall=65.33, db=65.33, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine + 312.1426 1.6309999 65.33 C07322 (335.1318, 55789.36)(336.1363, 8403.04)(337.1419, 3044.3)(647.2717, 3784.57)(313.1497, 5376.97)(314.1566, 1643.53)(315.1543, 1951.06)(330.1762, 5394.97)(331.1726, 1169.74)(332.1812, 1607.33) FindByMolecularFeature C17 H20 N4 S 6 HMDB05012
Olanzapine +1.6516666 Olanzapine [ C17 H20 N4 S, overall=66.98, db=66.98, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +1.6516666 + 312.1424 1.6516666 66.98 C07322 (335.1316, 103673.52)(336.1353, 13735.17)(337.1421, 4988.67)(338.1401, 596.04)(647.2721, 2498.92)(313.1481, 3038.2)(330.1762, 4876.32) FindByMolecularFeature C17 H20 N4 S 6 HMDB05012
omega-Carboxy-N-acetyl-LTE4 -7.8594995 omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=74.77, db=74.77, KEGG ID=C11629, METLIN ID=69140 ] omega-Carboxy-N-acetyl-LTE4 -7.8594995 - 557.2254 7.8594995 74.77 C11629 (556.2182, 6871.31)(557.2217, 2065.75)(558.2223, 618.58) FindByMolecularFeature C25 H37 N O8 S 6
Orthoform +1.0103333 Orthoform [ C8 H9 N O3, overall=82.09, db=82.09, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform +1.0103333 + 167.0581 1.0103333 82.09 C14171 (168.0653, 17948.25)(169.0683, 2397.15)(185.0929, 1655.64) FindByMolecularFeature C8 H9 N O3 6
PA(13:0/18:3(6Z,9Z,12Z)) PA(13:0/18:3(6Z,9Z,12Z)) [ C34 H61 O8 P, overall=40.41, db=40.41, Lipid ID=LMGP10010077, METLIN ID=81243 ] PA(13:0/18:3(6Z,9Z,12Z)) + 650.3964 6.364 40.41 (651.4036, 55025.82)(652.4059, 5417.5) FindByMolecularFeature C34 H61 O8 P 6 LMGP10010077
PA(17:0/22:0) +13.736 PA(17:0/22:0) [ C42 H83 O8 P, overall=94.50, db=94.50, Lipid ID=LMGP10010242, METLIN ID=81408 ] PA(17:0/22:0) +13.736 + 746.5867 13.736 94.5 (769.5741, 110029.46)(770.5765, 51085.84)(771.5792, 12690.32)(772.5842, 2864.42)(747.5941, 99091.12)(748.5968, 41799.66)(749.6, 10541.81)(750.6019, 2298.81)(1494.1753, 1352.38) FindByMolecularFeature C42 H83 O8 P 6 LMGP10010242
Palmityl Trifluoromethyl Ketone +11.243333 Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=47.36, db=47.36, CAS ID=141022-99-3, METLIN ID=63017 ] 141022-99-3 Palmityl Trifluoromethyl Ketone +11.243333 + 326.2463 11.243333 47.36 (309.2397, 2160.66)(349.2343, 2112.5)(327.2544, 1587.2) FindByMolecularFeature C17 H31 F3 O 6
Pargyline Pargyline [ C11 H13 N, overall=83.99, db=83.99, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ] 306-07-0 Pargyline + 181.086 0.91450006 83.99 C07414 (182.0933, 64807.69)(183.0963, 6959.9) FindByMolecularFeature C11 H13 N 6
PDM 11 PDM 11 [ C16 H15 Cl O2, overall=95.13, db=95.13, METLIN ID=64643 ] PDM 11 - 334.0961 7.7665 95.13 (333.089, 11226.88)(334.092, 2513.31)(335.0869, 3829.41)(336.0896, 699.66) FindByMolecularFeature C16 H15 Cl O2 6
PE(16:1(9Z)/0:0) PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=73.72, db=73.72, Lipid ID=LMGP02050010, METLIN ID=77676 ] PE(16:1(9Z)/0:0) + 451.2708 5.525167 73.72 (452.2784, 29266.56)(453.2824, 5104.64) FindByMolecularFeature C21 H42 N O7 P 6 LMGP02050010
PE(18:3(9Z,12Z,15Z)/15:0) PE(18:3(9Z,12Z,15Z)/15:0) [ C38 H70 N O8 P, overall=62.75, db=62.75, Lipid ID=LMGP02010714, METLIN ID=76949 ] PE(18:3(9Z,12Z,15Z)/15:0) - 699.4835 0.89033335 62.75 (1443.9701, 905.48)(698.4744, 4747.0)(699.4837, 1931.37)(758.4994, 2359.15) FindByMolecularFeature C38 H70 N O8 P 6 LMGP02010714
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=87.20, db=87.20, Lipid ID=LMGP02010972, METLIN ID=77207 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) + 384.734 5.657833 87.2 (385.7414, 127399.27)(386.7443, 13349.72)(770.4752, 225574.48)(771.4782, 83145.22)(772.4797, 23273.14)(773.4823, 4625.78) FindByMolecularFeature C42 H70 N O8 P 6 LMGP02010972
PE(9:0/9:0)[U] PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=72.05, db=72.05, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] + 495.2972 5.667167 72.05 (496.3045, 68009.52)(497.3077, 12092.4) FindByMolecularFeature C23 H46 N O8 P 6 LMGP02010285
Pederin +6.074167 Pederin [ C25 H45 N O9, overall=59.58, db=59.58, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ] 27973-72-4 Pederin +6.074167 + 503.3132 6.074167 59.58 C15760 (504.3205, 979707.25)(505.324, 163945.14)(506.3255, 9206.09) FindByMolecularFeature C25 H45 N O9 6
PG(10:0/10:0) PG(10:0/10:0) [ C26 H51 O10 P, overall=63.06, db=63.06, Lipid ID=LMGP04010032, METLIN ID=40863 ] PG(10:0/10:0) + 554.3183 11.005 63.06 (577.3091, 5291.01)(578.3114, 1842.12)(555.3207, 2230.74) FindByMolecularFeature C26 H51 O10 P 6 LMGP04010032
PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C40 H67 O10 P, overall=54.81, db=54.81, Lipid ID=LMGP04010938, METLIN ID=79763 ] PG(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 738.4496 6.589833 54.81 (739.4563, 47866.09)(740.4605, 5866.85) FindByMolecularFeature C40 H67 O10 P 6 LMGP04010938
PG(18:1(9Z)/0:0) PG(18:1(9Z)/0:0) [ C24 H47 O9 P, overall=53.77, db=53.77, Lipid ID=LMGP04050006, METLIN ID=40878 ] PG(18:1(9Z)/0:0) + 527.3235 6.5246673 53.77 (528.3313, 110253.73)(529.3307, 3221.58) FindByMolecularFeature C24 H47 O9 P 6 LMGP04050006
Phe Cys Phe Cys [ C12 H16 N2 O3 S, overall=79.23, db=79.23, METLIN ID=24017 ] Phe Cys - 268.0863 3.3968334 79.23 (267.0789, 5905.34)(268.0824, 955.83)(269.0759, 630.03)(313.0857, 1040.65) FindByMolecularFeature C12 H16 N2 O3 S 6
Phenylacetylglycine dimethylamide +1.0666667 Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=85.69, db=85.69, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ] 6/5/3738 Phenylacetylglycine dimethylamide +1.0666667 + 237.1483 1.0666667 85.69 C12958 (238.1555, 49645.55)(239.1597, 9974.38)(240.1654, 1544.59) FindByMolecularFeature C12 H16 N2 O2 6
Phyllalbine Phyllalbine [ C16 H21 N O4, overall=51.80, db=51.80, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ] 4540-25-4 Phyllalbine + 291.1438 1.3971666 51.8 C10863 (274.1418, 8020.89)(275.146, 2807.53)(314.1288, 2322.53)(292.1491, 4723.58)(293.1539, 1885.81)(294.1581, 6938.98) FindByMolecularFeature C16 H21 N O4 6
Physoperuvine +3.2265003 Physoperuvine [ C8 H15 N O, overall=97.61, db=97.61, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine +3.2265003 + 141.1157 3.2265003 97.61 C10864 (142.1228, 16163.88)(143.1185, 3276.93)(144.1217, 1318.04)(159.1498, 249800.64)(160.1529, 23937.35)(161.1552, 1921.67) FindByMolecularFeature C8 H15 N O 6
Pikromycin Pikromycin [ C28 H47 N O8, overall=58.57, db=58.57, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ] Pikromycin + 525.3264 6.1461663 58.57 C11999 (526.3337, 707376.94)(527.3367, 129550.65)(528.3388, 7476.12) FindByMolecularFeature C28 H47 N O8 6 LMPK04000038
Pinacidil Pinacidil [ C13 H19 N5, overall=84.74, db=84.74, CAS ID=60560-33-0, METLIN ID=1941 ] 60560-33-0 Pinacidil + 262.19 1.1223334 84.74 (263.1973, 60731.71)(264.2003, 8557.6) FindByMolecularFeature C13 H19 N5 6
Piperidine +2.2641666 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 +2.2641666 + 85.0892 2.2641666 87.43 C01746 (86.0965, 44003.2)(87.1001, 2858.9) FindByMolecularFeature C5 H11 N 6
Platydesmine Platydesmine [ C15 H17 N O3, overall=54.92, db=54.92, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ] 2824-86-4 Platydesmine + 259.1186 1.1743333 54.92 C16721 (260.1305, 24025.32)(261.1342, 2913.11)(262.1304, 5291.04) FindByMolecularFeature C15 H17 N O3 6
Pregna-4,16-diene-3,11,20-trione -10.969001 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=81.02, db=81.02, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -10.969001 - 326.1907 10.969001 81.02 C15146 (325.1833, 35467.93)(326.1865, 7496.47)(327.1842, 1872.26) FindByMolecularFeature C21 H26 O3 6
Pro Val Asn +1.3911667 Pro Val Asn [ C14 H24 N4 O5, overall=55.18, db=55.18, METLIN ID=22067 ] Pro Val Asn +1.3911667 + 328.1758 1.3911667 55.18 (351.1599, 8725.78)(352.1598, 2612.93)(329.183, 15007.01)(330.1871, 5072.31)(346.2026, 3354.66) FindByMolecularFeature C14 H24 N4 O5 6
Propiverine Propiverine [ C23 H29 N O3, overall=58.33, db=58.33, CAS ID=60569-19-9, KEGG ID=C07852, METLIN ID=66753 ] 60569-19-9 Propiverine + 367.2133 12.206 58.33 C07852 (368.221, 5745.81)(369.2247, 2797.32) FindByMolecularFeature C23 H29 N O3 6
Propoxur +3.4861667 Propoxur [ C11 H15 N O3, overall=95.52, db=95.52, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +3.4861667 + 209.1061 3.4861667 95.52 C14334 (210.1134, 100991.03)(211.1165, 11990.05)(212.1176, 2562.11) FindByMolecularFeature C11 H15 N O3 6
Propoxur -10.446667 Propoxur [ C11 H15 N O3, overall=97.39, db=97.39, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur -10.446667 - 209.1047 10.446667 97.39 C14334 (208.0975, 37904.25)(209.101, 3862.6)(210.1043, 588.51) FindByMolecularFeature C11 H15 N O3 6
PS(14:0/15:0) PS(14:0/15:0) [ C35 H68 N O10 P, overall=59.23, db=59.23, Lipid ID=LMGP03010930, METLIN ID=78594 ] PS(14:0/15:0) - 739.4673 0.8913333 59.23 (738.4613, 11230.96)(739.4615, 3009.4)(740.4602, 6037.79)(741.458, 2874.24)(742.4576, 5560.46) FindByMolecularFeature C35 H68 N O10 P 6 LMGP03010930
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=88.66, db=88.66, Lipid ID=LMGP03030092, METLIN ID=78832 ] PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 406.7468 5.7530003 88.66 (407.7549, 127041.55)(408.7577, 15759.63)(814.5014, 127395.5)(815.5044, 50022.96)(816.5066, 15148.04)(817.5094, 2893.12) FindByMolecularFeature C44 H74 N O9 P 6 LMGP03030092
Pteridine Pteridine [ C6 H4 N4, overall=82.72, db=82.72, KEGG ID=C07581, METLIN ID=5807, HMP ID=HMDB00844 ] Pteridine + 132.0424 3.2101662 82.72 C07581 (115.0388, 15163.52)(155.0319, 22005.06)(156.0339, 1829.99)(133.0496, 9533.79)(150.0761, 3121.11) FindByMolecularFeature C6 H4 N4 6 HMDB00844
Pyrimidodiazepine +1.0908333 Pyrimidodiazepine [ C9 H11 N5 O2, overall=86.55, db=86.55, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ] Pyrimidodiazepine +1.0908333 + 221.0912 1.0908333 86.55 C02587 (204.088, 25896.4)(205.087, 4600.91)(244.08, 31647.7)(245.0826, 3592.29)(222.0992, 16217.51)(223.1053, 1717.0)(239.1276, 2386.19) FindByMolecularFeature C9 H11 N5 O2 6
Quinoline alkaloid Quinoline alkaloid [ C18 H23 N O5, overall=66.72, db=66.72, METLIN ID=65426 ] Quinoline alkaloid - 379.1629 11.092167 66.72 (378.1557, 2893.3)(379.1588, 981.58) FindByMolecularFeature C18 H23 N O5 6
Red chlorophyll catabolite Red chlorophyll catabolite [ C35 H38 N4 O7, overall=60.65, db=60.65, CAS ID=, KEGG ID=C18022, METLIN ID=63971 ] Red chlorophyll catabolite + 648.261 6.956333 60.65 C18022 (649.2683, 31984.79)(650.2715, 12295.86)(651.273, 5761.65) FindByMolecularFeature C35 H38 N4 O7 6
Remikiren +5.6701665 Remikiren [ C33 H50 N4 O6 S, overall=88.08, db=88.08, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +5.6701665 + 647.373 5.6701665 88.08 C07465 (648.3802, 28135.26)(649.3837, 9198.16)(650.3861, 2636.89) FindByMolecularFeature C33 H50 N4 O6 S 6
Rhizocticin A Rhizocticin A [ C11 H22 N5 O6 P, overall=44.87, db=44.87, CAS ID=114301-25-6, KEGG ID=C17944, METLIN ID=63578 ] 114301-25-6 Rhizocticin A + 351.1333 3.1548336 44.87 C17944 (352.1406, 6682.57)(353.1444, 2053.41)(354.1474, 2122.1)(369.1664, 1093.84) FindByMolecularFeature C11 H22 N5 O6 P 6
Risperidone -7.467834 Risperidone [ C23 H27 F N4 O2, overall=65.82, db=65.82, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.467834 - 470.2321 7.467834 65.82 C07238 (469.2254, 123852.84)(470.2284, 33206.2)(471.2385, 22742.44)(472.2426, 6201.38)(473.2421, 1727.43) FindByMolecularFeature C23 H27 F N4 O2 6 HMDB05020
Rosaniline Rosaniline [ C20 H19 N3, overall=92.87, db=92.87, CAS ID=632-99-5, KEGG ID=C19252, METLIN ID=72972 ] 632-99-5 Rosaniline + 318.1836 9.142167 92.87 C19252 (319.1909, 22692.44)(320.1951, 5517.27)(321.199, 1412.02) FindByMolecularFeature C20 H19 N3 6
Secnidazole +1.277 Secnidazole [ C7 H11 N3 O3, overall=88.76, db=88.76, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole +1.277 + 185.0808 1.277 88.76 (208.0683, 2350.28)(186.088, 107594.37)(187.092, 9208.25)(188.1034, 2154.22) FindByMolecularFeature C7 H11 N3 O3 6
Secobarbital Secobarbital [ C12 H18 N2 O3, overall=74.94, db=74.94, CAS ID=, METLIN ID=43331 ] Secobarbital + 238.1325 4.7358336 74.94 (239.1398, 12287.35)(240.142, 2313.21)(241.1419, 1317.04) FindByMolecularFeature C12 H18 N2 O3 6
SM(d18:2/21:0) SM(d18:2/21:0) [ C44 H88 N2 O6 P, overall=37.16, db=37.16, Lipid ID=LMSP03010064, METLIN ID=83764 ] SM(d18:2/21:0) + 748.6479 0.9051666 37.16 (771.6406, 5899.85)(766.6839, 2993.08)(767.6969, 1396.45)(768.6784, 2762.22) FindByMolecularFeature C44 H88 N2 O6 P 6 LMSP03010064
Spermidine Spermidine [ C7 H19 N3, overall=86.39, db=86.39, CAS ID=124-20-9, KEGG ID=C00315, METLIN ID=254, HMP ID=HMDB01257 ] 124-20-9 Spermidine + 145.1582 0.81883335 86.39 C00315 (146.1656, 177966.05)(147.1687, 15900.54) FindByMolecularFeature C7 H19 N3 6 HMDB01257
Sphingofungin A +6.2893333 Sphingofungin A [ C21 H41 N3 O6, overall=39.05, db=39.05, Lipid ID=LMSP01080061, METLIN ID=53961 ] Sphingofungin A +6.2893333 + 453.2778 6.2893333 39.05 (454.2851, 227175.58)(455.2877, 22043.34) FindByMolecularFeature C21 H41 N3 O6 6 LMSP01080061
Styrene Styrene [ C8 H8, overall=87.80, db=87.80, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ] 100-42-5 Styrene + 104.0627 4.1635 87.8 C07083 (105.0699, 97036.34)(106.0736, 8190.16)(122.0963, 84766.31)(123.0996, 8748.81)(209.1307, 10281.39) FindByMolecularFeature C8 H8 6
Syzygiol Syzygiol [ C18 H18 O5, overall=96.62, db=96.62, Lipid ID=LMPK12120417, METLIN ID=52220 ] Syzygiol - 314.1145 6.6375003 96.62 (313.1073, 22267.22)(314.1108, 4156.69)(315.1151, 934.53) FindByMolecularFeature C18 H18 O5 6 LMPK12120417
Tacrolimus +6.4828334 Tacrolimus [ C44 H69 N O12, overall=65.16, db=65.16, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus +6.4828334 + 803.4816 6.4828334 65.16 C01375 (804.4891, 15084.02)(805.491, 5784.73) FindByMolecularFeature C44 H69 N O12 6 LMPK04000003
Terbacil -1.6133333 Terbacil [ C9 H13 Cl N2 O2, overall=12.20, db=12.20, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil -1.6133333 - 216.0636 1.6133333 12.2 C10963 (431.118, 1599.73)(432.1238, 1345.11)(215.0566, 2756.43)(216.0539, 867.79)(275.0789, 1631.04)(261.0616, 1000.63) FindByMolecularFeature C9 H13 Cl N2 O2 6
Terpenoid EA-I -8.863833 Terpenoid EA-I [ C30 H40 O8, overall=73.10, db=73.10, CAS ID=92219-48-2, KEGG ID=C09198, METLIN ID=67508 ] 92219-48-2 Terpenoid EA-I -8.863833 - 588.2922 8.863833 73.1 C09198 (587.2856, 9290.62)(588.2891, 3448.03) FindByMolecularFeature C30 H40 O8 6
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721333 TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=61.94, db=61.94, METLIN ID=61805, HMP ID=HMDB10518 ] TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] -13.721333 - 874.7101 13.721333 61.94 (873.7025, 1056.18)(874.706, 576.25)(919.7084, 3770.52)(920.7101, 2798.86)(921.7109, 2001.21)(922.7086, 650.12) FindByMolecularFeature C57 H94 O6 6 HMDB10518
THA +10.604668 THA [ C24 H36 O2, overall=98.52, db=98.52, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +10.604668 + 356.2718 10.604668 98.52 (357.2788, 47166.55)(358.2824, 13642.67)(359.2868, 2145.84) FindByMolecularFeature C24 H36 O2 6 LMFA01030822
Thiamine Thiamine [ C12 H17 N4 O S, overall=91.47, db=91.47, CAS ID=59-43-8, KEGG ID=C00378, METLIN ID=63858 ] 59-43-8 Thiamine + 242.1229 1.1078333 91.47 C00378 (265.1122, 43269.32)(266.1161, 7520.51)(267.1131, 2908.14)(243.1348, 30556.4)(244.137, 7518.88)(260.1548, 1935.41) FindByMolecularFeature C12 H17 N4 O S 6
Triacetin Triacetin [ C9 H14 O6, overall=45.05, db=45.05, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin + 218.0797 1.0516666 45.05 (241.0675, 8437.54)(219.0875, 5393.37)(236.1136, 6250.4)(237.1185, 1072.47) FindByMolecularFeature C9 H14 O6 6 LMGL03012615
Tributyrin -5.5916667 Tributyrin [ C15 H26 O6, overall=98.14, db=98.14, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ] 60-01-5 Tributyrin -5.5916667 - 302.1723 5.5916667 98.14 C13870 (603.3348, 574.74)(301.165, 94185.71)(302.1686, 14696.35)(303.1701, 2459.08) FindByMolecularFeature C15 H26 O6 6
Trichostatin A +8.271832 Trichostatin A [ C17 H22 N2 O3, overall=96.74, db=96.74, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +8.271832 + 302.1637 8.271832 96.74 (325.1529, 8112.84)(326.1558, 1731.64)(303.1705, 44854.95)(304.1743, 8973.21)(305.1756, 2352.87) FindByMolecularFeature C17 H22 N2 O3 6 LMPK01000055
Trietazine Trietazine [ C9 H16 Cl N5, overall=52.85, db=52.85, CAS ID=1912-26-1, KEGG ID=C18814, METLIN ID=72580 ] 1912-26-1 Trietazine + 246.1373 4.445833 52.85 C18814 (247.1452, 365682.16)(248.148, 62530.97)(249.1508, 6398.39) FindByMolecularFeature C9 H16 Cl N5 6
Tris(2-methyl-1-aziridinyl)phosphine oxide Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=42.09, db=42.09, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide + 215.1169 1.3946667 42.09 C19556 (216.1249, 8467.13)(233.1508, 6514.7) FindByMolecularFeature C9 H18 N3 O P 6
Tris(2-methyl-1-aziridinyl)phosphine oxide +1.6273333 Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=46.34, db=46.34, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide +1.6273333 + 215.122 1.6273333 46.34 C19556 (238.1101, 12631.51)(239.1112, 3337.09)(216.1251, 10675.77)(233.1504, 6275.14) FindByMolecularFeature C9 H18 N3 O P 6
Trp His Trp His [ C17 H19 N5 O3, overall=94.82, db=94.82, METLIN ID=23887 ] Trp His + 358.1759 9.141833 94.82 (359.1833, 32141.14)(360.187, 6599.39)(361.1904, 1461.67) FindByMolecularFeature C17 H19 N5 O3 6
Tuliposide B +1.1278332 Tuliposide B [ C11 H18 O9, overall=80.06, db=80.06, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ] 19870-33-8 Tuliposide B +1.1278332 + 294.0954 1.1278332 80.06 C08570 (317.0847, 11864.22)(318.0885, 1953.3)(312.1294, 2847.9) FindByMolecularFeature C11 H18 O9 6
Tyr Val Tyr Val [ C14 H20 N2 O4, overall=77.87, db=77.87, METLIN ID=23784 ] Tyr Val + 280.1429 3.4185 77.87 (281.1499, 29117.08)(282.1536, 6399.81) FindByMolecularFeature C14 H20 N2 O4 6
Val Trp Val Trp [ C16 H21 N3 O3, overall=70.91, db=70.91, CAS ID=24587-37-9, METLIN ID=23665 ] 24587-37-9 Val Trp + 303.1542 0.93983334 70.91 (326.1445, 8720.77)(327.1553, 2009.52)(304.1635, 23566.65)(305.1707, 4616.7) FindByMolecularFeature C16 H21 N3 O3 6
Velloquercetin -1.224 Velloquercetin [ C20 H16 O7, overall=75.92, db=75.92, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ] Velloquercetin -1.224 - 368.0878 1.224 75.92 C10194 (367.0806, 30076.53)(368.0834, 5352.2)(369.0919, 2667.5) FindByMolecularFeature C20 H16 O7 6 LMPK12112283
Velloquercetin 3,3'-dimethyl ether Velloquercetin 3,3'-dimethyl ether [ C22 H20 O7, overall=26.98, db=26.98, Lipid ID=LMPK12112738, METLIN ID=51152 ] Velloquercetin 3,3'-dimethyl ether + 396.1173 3.429 26.98 (815.221, 2567.84)(397.125, 4633.76)(793.242, 2720.68) FindByMolecularFeature C22 H20 O7 6 LMPK12112738
Xestoaminol C Xestoaminol C [ C14 H31 N O, overall=86.01, db=86.01, Lipid ID=LMSP01080033, METLIN ID=53933 ] Xestoaminol C + 229.241 10.308499 86.01 (230.2482, 16918.18)(231.2515, 2365.63) FindByMolecularFeature C14 H31 N O 6 LMSP01080033
Zaprinast +1.6283334 Zaprinast [ C13 H13 N5 O2, overall=25.29, db=25.29, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast +1.6283334 + 271.1098 1.6283334 25.29 (254.1078, 5022.65)(255.1027, 1372.04)(272.117, 8982.47)(289.1436, 4192.84) FindByMolecularFeature C13 H13 N5 O2 6
Zearalenone Zearalenone [ C18 H22 O5, overall=82.68, db=82.68, Lipid ID=LMPK04000016, CAS ID=17924-92-4, KEGG ID=C09981, METLIN ID=40980 ] 17924-92-4 Zearalenone - 318.1456 9.274 82.68 C09981 (317.1387, 5713.72)(318.1424, 1224.41) FindByMolecularFeature C18 H22 O5 6 LMPK04000016
Zolazepam Zolazepam [ C15 H15 F N4 O, overall=53.37, db=53.37, CAS ID=, METLIN ID=43373 ] Zolazepam + 286.1215 3.0801668 53.37 (309.1075, 3004.25)(287.1288, 9376.04)(288.1362, 3272.64) FindByMolecularFeature C15 H15 F N4 O 6
(-)-Spruceanol (-)-Spruceanol [ C20 H28 O2, overall=75.71, db=75.71, KEGG ID=C09188, METLIN ID=53622 ] (-)-Spruceanol + 322.1898 5.3522005 75.71 C09188 (323.197, 8392.97)(324.2048, 1962.09) FindByMolecularFeature C20 H28 O2 5
(+)-Eudesmin -6.4056 (+)-Eudesmin [ C22 H26 O6, overall=62.68, db=62.68, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -6.4056 - 386.1753 6.4056 62.68 C10561 (385.1674, 3695.76)(386.17, 1125.02)(387.1755, 826.24) FindByMolecularFeature C22 H26 O6 5
(+)-trans-allethrin (+)-trans-allethrin [ C19 H26 O3, overall=61.70, db=61.70, METLIN ID=53289 ] (+)-trans-allethrin + 324.1684 4.4934006 61.7 (325.1767, 7261.4)(326.1797, 2651.39) FindByMolecularFeature C19 H26 O3 5
(+)-Vestitol +1.3950001 (+)-Vestitol [ C16 H16 O4, overall=66.37, db=66.37, Lipid ID=LMPK12080026, KEGG ID=C10540, METLIN ID=48271 ] (+)-Vestitol +1.3950001 + 272.1017 1.3950001 66.37 C10540 (273.1088, 5370.11)(290.1355, 250074.88)(291.1384, 33471.48)(292.1446, 9653.39)(293.1454, 1565.88) FindByMolecularFeature C16 H16 O4 5 LMPK12080026
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -13.4278 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=53.71, db=53.71, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -13.4278 - 339.2036 13.4278 53.71 C04875 (338.1963, 3605.77)(339.1989, 1991.94) FindByMolecularFeature C17 H27 N O3 5
(±)-Goniothalesdiol (±)-Goniothalesdiol [ C14 H18 O5, overall=82.51, db=82.51, CAS ID=204975-45-1, METLIN ID=44860 ] 204975-45-1 (±)-Goniothalesdiol + 266.1155 6.5706 82.51 (267.122, 17030.83)(268.1268, 2771.66) FindByMolecularFeature C14 H18 O5 5
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.3656 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=98.15, db=98.15, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.3656 - 286.1774 5.3656 98.15 (285.1701, 47171.45)(286.1735, 7658.98)(287.1757, 1134.98) FindByMolecularFeature C14 H24 O3 5 LMFA02010016
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.1828003 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=96.45, db=96.45, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -7.1828003 - 408.2862 7.1828003 96.45 (815.5671, 8573.65)(816.5691, 4441.17)(817.5741, 1388.92)(407.2792, 192501.31)(408.2823, 50356.67)(409.2853, 8140.14)(410.2868, 894.59)(453.2839, 1810.93) FindByMolecularFeature C24 H40 O5 5
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.1988 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=93.25, db=93.25, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -8.1988 - 408.286 8.1988 93.25 (815.5661, 2673.18)(816.5687, 1830.88)(817.5747, 773.14)(407.2787, 88004.85)(408.2821, 24647.27)(409.2852, 3630.59)(453.2836, 6932.06)(454.2877, 2154.78) FindByMolecularFeature C24 H40 O5 5
(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid +6.4826 (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid [ C30 H44 O5, overall=44.63, db=44.63, Lipid ID=LMST04030214, METLIN ID=84902 ] (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid +6.4826 + 506.3042 6.4826 44.63 (507.3115, 15231.01)(508.314, 2506.01) FindByMolecularFeature C30 H44 O5 5 LMST04030214
(2R)-2-Hydroxy-2-methylbutanenitrile (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=85.28, db=85.28, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile + 99.0684 0.97679996 85.28 C18796 (100.0757, 51625.45)(101.0778, 4010.15)(117.1019, 3613.79)(216.1735, 1704.06) FindByMolecularFeature C5 H9 N O 5
(E)-2-(Methoxycarbonylmethyl)butenedioate (E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=40.92, db=40.92, KEGG ID=C11515, METLIN ID=69086 ] (E)-2-(Methoxycarbonylmethyl)butenedioate - 188.0333 5.6043997 40.92 C11515 (187.026, 3395.23)(233.0305, 3115.49) FindByMolecularFeature C7 H8 O6 5
(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.3888001 (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=74.23, db=74.23, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.3888001 - 129.0426 1.3888001 74.23 C02237 (128.0353, 8252.42)(129.0423, 754.79)(188.0579, 1246.72)(174.0415, 819.15) FindByMolecularFeature C5 H7 N O3 5 HMDB00805
(S)-2-Ethyl-3-hydroxypropionic acid (S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=85.39, db=85.39, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ] 4374-62-3 (S)-2-Ethyl-3-hydroxypropionic acid + 118.0634 3.2946 85.39 (101.0599, 32763.66)(102.0635, 2620.7)(141.0538, 4643.28)(119.0708, 3941.25) FindByMolecularFeature C5 H10 O3 5 HMDB02321
(S)-3'-Hydroxycoclaurine (S)-3'-Hydroxycoclaurine [ C17 H19 N O4, overall=71.33, db=71.33, CAS ID=, KEGG ID=C06519, METLIN ID=64404 ] (S)-3'-Hydroxycoclaurine + 301.1323 5.6806 71.33 C06519 (324.1217, 3068.52)(302.1395, 14114.67)(303.1464, 2693.62) FindByMolecularFeature C17 H19 N O4 5
(S)-beta-Methylindolepyruvate (S)-beta-Methylindolepyruvate [ C12 H11 N O3, overall=81.40, db=81.40, KEGG ID=C03914, METLIN ID=66077 ] (S)-beta-Methylindolepyruvate + 217.0752 3.7121997 81.4 C03914 (218.0821, 28290.54)(219.0861, 4011.88) FindByMolecularFeature C12 H11 N O3 5
(S)-Lisofylline (S)-Lisofylline [ C13 H20 N4 O3, overall=86.05, db=86.05, CAS ID=100324-80-9, METLIN ID=45572 ] 100324-80-9 (S)-Lisofylline + 297.1805 0.86020005 86.05 (298.1878, 25899.12)(299.1905, 4297.61) FindByMolecularFeature C13 H20 N4 O3 5
?-Erythroidine ?-Erythroidine [ C16 H19 N O3, overall=82.72, db=82.72, CAS ID=466-81-9, KEGG ID=C06532, METLIN ID=3404 ] 466-81-9 ?-Erythroidine - 273.1355 7.4772005 82.72 C06532 (272.1282, 22544.12)(273.1318, 4167.99) FindByMolecularFeature C16 H19 N O3 5
?-Hexalactone ?-Hexalactone [ C6 H10 O2, overall=87.33, db=87.33, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone + 114.0682 4.0350003 87.33 (97.0652, 9527.39)(98.0622, 1377.79)(115.0755, 116448.01)(116.0786, 8844.08) FindByMolecularFeature C6 H10 O2 5 HMDB00453
?-PHENYL-gamma-Aminobutyric Acid ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=65.63, db=65.63, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid + 179.0951 3.3497996 65.63 (180.1024, 11292.75)(181.1031, 2253.52) FindByMolecularFeature C10 H13 N O2 5
1,2?-Epoxydeacetoxydihydrogedunin 1,2?-Epoxydeacetoxydihydrogedunin [ C26 H32 O7, overall=99.32, db=99.32, CAS ID=, METLIN ID=43690 ] 1,2?-Epoxydeacetoxydihydrogedunin + 456.2145 7.6032 99.32 (479.2041, 10439.38)(480.2079, 3637.93)(457.2219, 70184.26)(458.2248, 19467.68)(459.228, 3660.95)(474.2478, 25296.32)(475.2509, 7482.88)(476.2544, 1659.73) FindByMolecularFeature C26 H32 O7 5
1,2-Dihydroxytacrine 1,2-Dihydroxytacrine [ C13 H14 N2 O2, overall=85.27, db=85.27, CAS ID=146345-80-4, METLIN ID=2628 ] 146345-80-4 1,2-Dihydroxytacrine - 230.1053 4.6992 85.27 (229.098, 15978.6)(230.1016, 2010.45) FindByMolecularFeature C13 H14 N2 O2 5
1,2-Epoxy-3,4-butanediol 4-methanesulfonate 1,2-Epoxy-3,4-butanediol 4-methanesulfonate [ C5 H10 O5 S, overall=89.55, db=89.55, CAS ID=30031-63-1, METLIN ID=749 ] 30031-63-1 1,2-Epoxy-3,4-butanediol 4-methanesulfonate - 228.0304 0.9286 89.55 (227.0231, 33003.21)(228.0288, 3386.59)(229.0227, 2123.5) FindByMolecularFeature C5 H10 O5 S 5
1,2-O-Diacetylzephyranthine 1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=99.58, db=99.58, KEGG ID=C12171, METLIN ID=69341 ] 1,2-O-Diacetylzephyranthine + 390.1793 5.0059996 99.58 C12171 (391.1864, 70014.03)(392.1898, 16535.33)(393.1927, 3127.32) FindByMolecularFeature C20 H23 N O6 5
1,2-O-Diacetylzephyranthine +5.0668 1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=99.14, db=99.14, KEGG ID=C12171, METLIN ID=69341 ] 1,2-O-Diacetylzephyranthine +5.0668 + 390.1791 5.0668 99.14 C12171 (391.1866, 68446.7)(392.1895, 16153.08)(393.1939, 3113.55) FindByMolecularFeature C20 H23 N O6 5
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=97.95, db=97.95, KEGG ID=C15089, METLIN ID=70582 ] 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid + 273.1004 2.7544 97.95 C15089 (274.1077, 36230.88)(275.1108, 5770.35)(276.1149, 1379.44) FindByMolecularFeature C15 H15 N O4 5
10,11-Dihydro-10,11-dihydroxyprotriptyline 10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=56.91, db=56.91, CAS ID=29785-65-7, METLIN ID=2188 ] 29785-65-7 10,11-Dihydro-10,11-dihydroxyprotriptyline + 297.1708 6.9584 56.91 (617.3303, 20177.85)(618.3342, 7838.58)(619.3348, 2442.83)(298.1785, 20172.25)(299.1829, 2370.38) FindByMolecularFeature C19 H23 N O2 5
1037.2605@0.89159995 1037.2605@0.89159995 - 1037.2605 0.89159995 (1036.2532, 3380.24)(1037.251, 1991.09)(1038.2471, 3110.46)(1039.2455, 1796.79)(1040.245, 3188.34)(1041.248, 1626.82)(1042.2383, 4963.39)(1043.2424, 1571.98)(1044.2328, 5852.16) FindByMolecularFeature 5
1039.622@12.3698 1039.622@12.3698 + 1039.622 12.3698 (1040.6298, 4334.5)(1041.6326, 2946.69)(1042.6342, 1296.77) FindByMolecularFeature 5
1063.2152@0.88920003 1063.2152@0.88920003 - 1063.2152 0.88920003 (1062.2079, 3712.35)(1063.2238, 1939.74)(1064.2074, 3052.27)(1065.2249, 1523.96) FindByMolecularFeature 5
1069.239@0.88979995 1069.239@0.88979995 - 1069.239 0.88979995 (1068.2224, 3358.58)(1069.2198, 2537.63)(1070.2302, 2734.66)(1050.2244, 4334.69)(1051.2238, 1573.92)(1052.2261, 3027.39) FindByMolecularFeature 5
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.4040003 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=96.96, db=96.96, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.4040003 - 320.1979 7.4040003 96.96 C09685 (319.1906, 47068.76)(320.194, 10539.44)(321.1965, 1615.34)(365.1957, 701.82) FindByMolecularFeature C19 H28 O4 5
10-Hydroxymorroniside +1.4087999 10-Hydroxymorroniside [ C17 H26 O12, overall=70.11, db=70.11, KEGG ID=C11660, METLIN ID=69148 ] 10-Hydroxymorroniside +1.4087999 + 422.14 1.4087999 70.11 C11660 (423.1473, 53859.79)(424.1509, 9127.11) FindByMolecularFeature C17 H26 O12 5
1105.2015@0.892 1105.2015@0.892 - 1105.2015 0.892 (1104.1986, 2750.94)(1105.2025, 1560.0)(1106.2094, 2257.83)(1150.198, 2150.46)(1151.1764, 2147.33)(1152.1816, 2508.61) FindByMolecularFeature 5
1145.201@0.88860005 1145.201@0.88860005 - 1145.201 0.88860005 (1144.1849, 3023.95)(1145.1865, 2505.81)(1146.1846, 2972.12)(1126.1825, 2080.01)(1127.1821, 1713.82)(1128.1777, 1912.23) FindByMolecularFeature 5
12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid [ C22 H38 O3, overall=47.31, db=47.31, Lipid ID=LMFA01150002, METLIN ID=45904 ] 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid + 350.2824 12.878 47.31 (373.2727, 1844.3)(368.3156, 2296.01) FindByMolecularFeature C22 H38 O3 5 LMFA01150002
13,14-epoxy Fluprostenol Isopropyl Ester 13,14-epoxy Fluprostenol Isopropyl Ester [ C26 H35 F3 O7, overall=87.42, db=87.42, METLIN ID=45588 ] 13,14-epoxy Fluprostenol Isopropyl Ester + 516.2359 8.2504 87.42 (539.225, 23849.02)(540.2284, 7518.77)(541.2321, 2035.46)(517.2432, 98388.06)(518.2467, 31202.16)(519.2499, 6401.58) FindByMolecularFeature C26 H35 F3 O7 5
13-Deoxytedanolide +9.2671995 13-Deoxytedanolide [ C32 H50 O10, overall=75.11, db=75.11, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide +9.2671995 + 594.3405 9.2671995 75.11 C16861 (617.3296, 139769.73)(618.3335, 44828.37)(619.3453, 54483.29)(620.3486, 18581.15)(621.3514, 4844.31)(1211.6665, 15631.43)(1212.6711, 9393.96)(1213.6797, 5434.92)(1214.683, 2171.76)(595.3479, 235182.66)(596.3518, 75147.66) FindByMolecularFeature C32 H50 O10 5
15-HETE-G 15-HETE-G [ C23 H38 O5, overall=67.66, db=67.66, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G + 394.2697 11.905199 67.66 (395.277, 12601.33)(396.2802, 3702.5) FindByMolecularFeature C23 H38 O5 5 LMGL01010030
15-hydroxy stearic acid -12.165601 15-hydroxy stearic acid [ C18 H36 O3, overall=97.14, db=97.14, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.165601 - 300.2656 12.165601 97.14 (299.2583, 47300.01)(300.2619, 8851.52)(301.2649, 1315.66) FindByMolecularFeature C18 H36 O3 5 LMFA01050067
15-Oxo-5?-cholan-24-oic Acid 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=99.70, db=99.70, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid + 374.2819 8.351 99.7 (397.2714, 15439.05)(398.2746, 4961.76)(399.2737, 1385.22)(771.5547, 2473.63)(772.5565, 1385.27)(375.2903, 6339.14)(376.2928, 1928.2)(392.3161, 123541.37)(393.3195, 34083.7)(394.3221, 5537.33)(749.5784, 2487.01) FindByMolecularFeature C24 H38 O3 5
15-Oxo-5?-cholan-24-oic Acid +9.6882 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=99.54, db=99.54, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid +9.6882 + 374.2824 9.6882 99.54 (357.2791, 44175.12)(358.2824, 11960.04)(359.2853, 1990.19)(375.2894, 11748.4)(376.2919, 3368.68)(392.3161, 1818.0) FindByMolecularFeature C24 H38 O3 5
1635.1136@10.5868 1635.1136@10.5868 - 1635.1136 10.5868 (1634.1064, 8813.14)(1635.11, 9058.06)(1636.1133, 5151.79)(1637.1143, 2048.01) FindByMolecularFeature 5
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one [ C20 H30 O2, overall=81.29, db=81.29, CAS ID=7642-58-2, KEGG ID=C14588, METLIN ID=70183 ] 7642-58-2 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one + 302.2252 11.3026 81.29 C14588 (303.2323, 18636.24)(304.2372, 3876.95) FindByMolecularFeature C20 H30 O2 5
17-Epiestriol +4.0514 17-Epiestriol [ C18 H24 O3, overall=90.10, db=90.10, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +4.0514 + 310.1531 4.0514 90.1 (311.1604, 103872.86)(312.1642, 17293.31)(313.1719, 3703.63) FindByMolecularFeature C18 H24 O3 5 HMDB00356 LMST02010049
17-Epiestriol +4.5494 17-Epiestriol [ C18 H24 O3, overall=90.06, db=90.06, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +4.5494 + 310.1531 4.5494 90.06 (311.1604, 82397.14)(312.1644, 14000.03)(313.1714, 3293.79) FindByMolecularFeature C18 H24 O3 5 HMDB00356 LMST02010049
19-hydroxy-Resolvin E1 -6.4787993 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=93.96, db=93.96, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 -6.4787993 - 366.2029 6.4787993 93.96 (365.1956, 31973.38)(366.199, 6770.38)(367.2026, 1623.57)(411.2005, 1371.62) FindByMolecularFeature C20 H30 O6 5 LMFA03070045
1-Aminocyclohexanecarboxylic acid +1.8387998 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=78.69, db=78.69, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +1.8387998 + 165.0788 1.8387998 78.69 (166.0845, 23778.68)(167.0864, 1841.99)(168.0752, 1466.14) FindByMolecularFeature C7 H13 N O2 5 HMDB02279
2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide 2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide [ C15 H8 F3 N O3, overall=31.96, db=31.96, KEGG ID=C15394, METLIN ID=70863 ] 2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide - 307.0486 0.9632 31.96 C15394 (306.0407, 15363.29)(288.0324, 5430.83) FindByMolecularFeature C15 H8 F3 N O3 5
2,4-Diamino-6,7-dimethoxyquinazoline 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=53.43, db=53.43, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline + 220.0954 1.6246 53.43 (243.087, 2796.03)(221.1034, 11345.67)(222.1117, 2181.68)(223.1102, 2984.75) FindByMolecularFeature C10 H12 N4 O2 5
2,4-Diamino-6,7-dimethoxyquinazoline +3.3056 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=70.63, db=70.63, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +3.3056 + 220.095 3.3056 70.63 (203.0921, 29368.77)(204.0958, 2182.19)(243.0853, 4703.73)(221.1026, 10801.72)(222.1092, 2712.41)(238.1293, 6582.16)(458.2284, 1339.54)(441.1964, 46543.59)(442.2001, 9731.94)(443.2032, 2451.12) FindByMolecularFeature C10 H12 N4 O2 5
20-hydroxy-PGE2 -6.2907996 20-hydroxy-PGE2 [ C20 H32 O6, overall=94.77, db=94.77, Lipid ID=LMFA03010014, METLIN ID=36096 ] 20-hydroxy-PGE2 -6.2907996 - 368.2187 6.2907996 94.77 (367.2114, 27562.2)(368.215, 6777.12)(369.2169, 1121.54)(413.2171, 618.61) FindByMolecularFeature C20 H32 O6 5 LMFA03010014
220.0356@0.96260005 220.0356@0.96260005 - 220.0356 0.96260005 (219.0284, 19606.92)(220.0299, 7313.09)(221.0262, 7002.18) FindByMolecularFeature 5
2-Amino-1,2-bis(p-chlorophenyl)ethanol 2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=59.42, db=59.42, KEGG ID=C15427, METLIN ID=70896 ] 2-Amino-1,2-bis(p-chlorophenyl)ethanol - 281.0354 2.1139998 59.42 C15427 (280.0283, 24792.44)(281.0312, 4364.21)(282.0252, 1573.28) FindByMolecularFeature C14 H13 Cl2 N O 5
2-Amino-3-carboxymuconate semialdehyde 2-Amino-3-carboxymuconate semialdehyde [ C7 H7 N O5, overall=86.48, db=86.48, CAS ID=2189-46-0, KEGG ID=C04409, METLIN ID=3319 ] 2189-46-0 2-Amino-3-carboxymuconate semialdehyde + 185.032 0.8274 86.48 C04409 (186.0393, 38847.93)(187.0424, 2985.31) FindByMolecularFeature C7 H7 N O5 5
2-Amino-5-oxohexanoate 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=78.81, db=78.81, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate + 145.0741 0.94519997 78.81 C05825 (128.0718, 1557.66)(168.0658, 8817.97)(313.1403, 1647.16)(146.0816, 15644.96)(147.0846, 1909.47)(291.1569, 6522.5)(292.1486, 1134.61) FindByMolecularFeature C6 H11 N O3 5
2-amino-8-oxo-9,10-epoxy-decanoic acid +3.7764 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=80.58, db=80.58, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid +3.7764 + 215.1162 3.7764 80.58 C12027 (198.1134, 3056.14)(238.1065, 4147.26)(216.1236, 19791.62)(217.1261, 3079.56)(233.1471, 9685.68)(234.148, 1763.3) FindByMolecularFeature C10 H17 N O4 5
2-Deoxysepiapterin 2-Deoxysepiapterin [ C9 H11 N5 O2, overall=83.22, db=83.22, METLIN ID=5378, HMP ID=HMDB00389 ] 2-Deoxysepiapterin + 243.0724 1.0142 83.22 (244.0797, 35836.31)(245.0832, 4670.44) FindByMolecularFeature C9 H11 N5 O2 5 HMDB00389
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=80.98, db=80.98, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- - 174.0526 1.6223999 80.98 (173.0454, 7453.84)(174.0479, 857.28)(233.0667, 2492.85) FindByMolecularFeature C7 H10 O5 5 LMFA01050242
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=98.82, db=98.82, 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]- + 264.1479 4.0322003 98.82 (265.1552, 231537.78)(266.1583, 36297.06)(267.1601, 4912.74) FindByMolecularFeature C14 H20 N2 O3 5
2'-Hydroxy-2,4',6'-trimethoxychalcone +10.6666 2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=46.24, db=46.24, Lipid ID=LMPK12120205, METLIN ID=52009 ] 2'-Hydroxy-2,4',6'-trimethoxychalcone +10.6666 + 314.1158 10.6666 46.24 (337.104, 5415.45)(315.1231, 4627.08)(332.1515, 2262.67) FindByMolecularFeature C18 H18 O5 5 LMPK12120205
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.0612 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=96.39, db=96.39, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.0612 - 228.0631 4.0612 96.39 C06581 (227.0559, 17076.48)(228.0592, 1579.89)(229.0648, 573.26) FindByMolecularFeature C10 H12 O6 5
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.164 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=86.25, db=86.25, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.164 - 228.063 4.164 86.25 C06581 (227.0558, 14528.13)(228.0591, 1675.71) FindByMolecularFeature C10 H12 O6 5
2-Hydroxy-5-methylquinone 2-Hydroxy-5-methylquinone [ C7 H6 O3, overall=87.32, db=87.32, CAS ID=615-91-8, KEGG ID=C18316, METLIN ID=72151 ] 615-91-8 2-Hydroxy-5-methylquinone - 138.0317 4.4206 87.32 C18316 (137.0246, 14217.76)(138.0279, 1205.77) FindByMolecularFeature C7 H6 O3 5
2-Hydroxymethylserine 2-Hydroxymethylserine [ C4 H9 N O4, overall=46.98, db=46.98, KEGG ID=C03059, METLIN ID=65894 ] 2-Hydroxymethylserine + 135.0535 1.1948 46.98 C03059 (118.0501, 3198.17)(158.0427, 6877.57)(136.0602, 5195.08) FindByMolecularFeature C4 H9 N O4 5
2-Hydroxypyridine 2-Hydroxypyridine [ C5 H5 N O, overall=87.25, db=87.25, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ] 142-08-5 2-Hydroxypyridine + 112.0638 1.1444 87.25 C02502 (95.0605, 2709.89)(113.0711, 141150.84)(114.0742, 7425.81) FindByMolecularFeature C5 H5 N O 5
2methyl-3-ketovaleric acid +1.3822 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=58.83, db=58.83, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid +1.3822 + 116.0477 1.3822 58.83 (117.0566, 4394.94)(134.0811, 9774.54)(135.0877, 1516.92)(250.1295, 6325.39)(251.1425, 1859.07)(252.1325, 3283.97)(233.1054, 1777.47) FindByMolecularFeature C5 H8 O3 5 LMFA01060192
2-Methylbutyroylcarnitine 2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=32.17, db=32.17, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ] 31023-25-3 2-Methylbutyroylcarnitine + 228.138 8.8468 32.17 (229.1445, 2332.87)(246.1721, 4891.13) FindByMolecularFeature C12 H24 N O4 5 HMDB00378
2-oxo-octadecanoic acid -11.7202 2-oxo-octadecanoic acid [ C18 H34 O3, overall=66.78, db=66.78, KEGG ID=C00869, METLIN ID=35809 ] 2-oxo-octadecanoic acid -11.7202 - 298.2498 11.7202 66.78 C00869 (297.2426, 6223.76)(298.2457, 1900.29) FindByMolecularFeature C18 H34 O3 5
2-oxo-octadecanoic acid -12.188801 2-oxo-octadecanoic acid [ C18 H34 O3, overall=62.67, db=62.67, KEGG ID=C00869, METLIN ID=35809 ] 2-oxo-octadecanoic acid -12.188801 - 298.2499 12.188801 62.67 C00869 (297.2425, 4549.42)(298.2456, 1497.16) FindByMolecularFeature C18 H34 O3 5
2R-aminoheptanoic acid +1.6209999 2R-aminoheptanoic acid [ C7 H15 N O2, overall=85.83, db=85.83, METLIN ID=35932 ] 2R-aminoheptanoic acid +1.6209999 + 145.1104 1.6209999 85.83 (146.1177, 51338.89)(147.1209, 5390.92) FindByMolecularFeature C7 H15 N O2 5
3,16-Dideoxymexicanolide-3?-Diol 3,16-Dideoxymexicanolide-3?-Diol [ C27 H36 O7, overall=86.44, db=86.44, CAS ID=, METLIN ID=43636 ] 3,16-Dideoxymexicanolide-3?-Diol - 472.2474 7.3232 86.44 (471.2396, 8782.2)(472.2426, 3124.81)(473.2419, 1044.66) FindByMolecularFeature C27 H36 O7 5
3,6-dioxo-decanoic acid 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=72.65, db=72.65, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid + 217.1321 4.6882 72.65 (218.1394, 9067.38)(219.1431, 1680.24) FindByMolecularFeature C10 H16 O4 5 LMFA01060079
3,6-dioxo-decanoic acid +3.1858 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=92.16, db=92.16, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +3.1858 + 217.1327 3.1858 92.16 (218.14, 449469.16)(219.1428, 56414.38)(220.1447, 6736.87) FindByMolecularFeature C10 H16 O4 5 LMFA01060079
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=81.07, db=81.07, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid + 406.2718 7.1400003 81.07 (429.2611, 16677.79)(430.2646, 4841.52)(407.2791, 16848.23)(408.2817, 4663.84) FindByMolecularFeature C24 H38 O5 5
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.8082 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=92.75, db=92.75, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.8082 + 406.2721 7.8082 92.75 (429.2619, 9173.67)(430.2667, 2947.4)(407.2793, 47103.48)(408.2833, 12621.0)(409.2927, 2748.65) FindByMolecularFeature C24 H38 O5 5
329.7627@0.8938001 329.7627@0.8938001 - 329.7627 0.8938001 (658.5174, 6862.22)(659.5134, 4477.18)(660.5295, 2969.64)(328.7559, 52498.13) FindByMolecularFeature 5
334.7754@0.8934 334.7754@0.8934 + 334.7754 0.8934 (692.5428, 4446.16)(352.8085, 5609.7) FindByMolecularFeature 5
383.7564@0.8964 383.7564@0.8964 + 383.7564 0.8964 (384.7635, 19689.41)(785.5484, 8435.31) FindByMolecularFeature 5
398.7312@5.4156 398.7312@5.4156 + 398.7312 5.4156 (399.7392, 3775.04)(798.4689, 3513.74)(799.4732, 1561.21) FindByMolecularFeature 5
399.7453@0.8882 399.7453@0.8882 - 399.7453 0.8882 (798.4878, 3062.22)(398.7392, 4919.95) FindByMolecularFeature 5
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=76.82, db=76.82, KEGG ID=C15272, METLIN ID=70748 ] 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate - 418.2707 9.9944 76.82 C15272 (417.2632, 3425.9)(418.2664, 863.95) FindByMolecularFeature C25 H38 O5 5
3-Aminoquinoline +12.6012 3-Aminoquinoline [ C9 H8 N2, overall=50.26, db=50.26, CAS ID=580-17-6, METLIN ID=4108 ] 580-17-6 3-Aminoquinoline +12.6012 + 166.0488 12.6012 50.26 (167.056, 6643.42)(168.0662, 2201.28) FindByMolecularFeature C9 H8 N2 5
3-Buten-1-amine +1.2847999 3-Buten-1-amine [ C4 H9 N, overall=87.90, db=87.90, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +1.2847999 + 71.0736 1.2847999 87.9 C12244 (72.0808, 97458.83)(73.0842, 4407.04)(160.1802, 1377.19) FindByMolecularFeature C4 H9 N 5
3-cis-Hydroxyglipizide -3.3811996 3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=90.01, db=90.01, CAS ID=38207-37-3, METLIN ID=3122 ] 38207-37-3 3-cis-Hydroxyglipizide -3.3811996 - 521.1943 3.3811996 90.01 (520.187, 19715.67)(521.1907, 4330.41)(522.1925, 1515.04) FindByMolecularFeature C21 H27 N5 O5 S 5
3-cis-Hydroxyglipizide -3.454 3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=89.16, db=89.16, CAS ID=38207-37-3, METLIN ID=3122 ] 38207-37-3 3-cis-Hydroxyglipizide -3.454 - 521.1938 3.454 89.16 (520.1865, 26817.54)(521.1896, 5747.72)(522.1923, 2079.15) FindByMolecularFeature C21 H27 N5 O5 S 5
3-Deazaneplanocin A 3-Deazaneplanocin A [ C12 H14 N4 O3, overall=49.02, db=49.02, CAS ID=102052-95-9, METLIN ID=64841 ] 102052-95-9 3-Deazaneplanocin A + 262.1037 1.4058001 49.02 (263.1138, 4468.51)(264.1114, 2283.63)(265.1174, 3351.75)(280.1394, 22636.94)(281.1445, 4236.89)(282.1282, 2823.12) FindByMolecularFeature C12 H14 N4 O3 5
3-Epihydroxymugineic acid +3.8194 3-Epihydroxymugineic acid [ C12 H20 N2 O9, overall=75.30, db=75.30, KEGG ID=C15501, METLIN ID=70949 ] 3-Epihydroxymugineic acid +3.8194 + 353.1446 3.8194 75.3 C15501 (354.1518, 47120.12)(355.155, 9029.04)(356.1504, 5206.98) FindByMolecularFeature C12 H20 N2 O9 5
3-hydroxy-3-methyl-2-oxo-pentanoic acid -3.9445999 3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=99.90, db=99.90, KEGG ID=C04237, METLIN ID=34692 ] 3-hydroxy-3-methyl-2-oxo-pentanoic acid -3.9445999 - 146.0579 3.9445999 99.9 C04237 (145.0506, 74590.73)(146.0539, 5302.94)(147.0559, 921.29) FindByMolecularFeature C6 H10 O4 5
3-Hydroxyanthranilic acid +3.4177997 3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=97.65, db=97.65, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ] 548-93-6 3-Hydroxyanthranilic acid +3.4177997 + 153.0431 3.4177997 97.65 C00632 (154.0504, 138754.94)(155.0539, 10829.1)(156.0581, 1541.87) FindByMolecularFeature C7 H7 N O3 5 HMDB01476
3-Hydroxyisovalerylcarnitine 3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=91.44, db=91.44, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ] 3-Hydroxyisovalerylcarnitine + 244.1315 5.322 91.44 (267.1209, 20217.24)(268.1247, 3207.57)(262.1651, 23120.82)(263.1684, 3653.88)(264.1716, 1635.6) FindByMolecularFeature C12 H24 N O5 5 HMDB02138
3-Hydroxypropenoate 3-Hydroxypropenoate [ C3 H4 O3, overall=47.55, db=47.55, KEGG ID=C12069, METLIN ID=69288 ] 3-Hydroxypropenoate - 88.0161 1.3834001 47.55 C12069 (175.0236, 967.91)(87.0086, 1899.73)(147.0298, 9279.93)(133.0142, 857.54) FindByMolecularFeature C3 H4 O3 5
3-Indolebutyric acid 3-Indolebutyric acid [ C12 H13 N O2, overall=92.92, db=92.92, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ] 133-32-4 3-Indolebutyric acid + 203.0955 3.3236 92.92 C11284 (204.1027, 56554.73)(205.1061, 9241.02)(206.1062, 2238.53) FindByMolecularFeature C12 H13 N O2 5 HMDB02096
3-oxo-4-methyl-pentanoic acid 3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=51.06, db=51.06, KEGG ID=C03467, METLIN ID=34691 ] 3-oxo-4-methyl-pentanoic acid + 130.0639 3.9836 51.06 C03467 (113.0607, 8038.81)(114.0647, 2601.68)(153.0533, 3907.09)(131.0712, 3151.78) FindByMolecularFeature C6 H10 O3 5
3-oxo-dodecanoyl-CoA 3-oxo-dodecanoyl-CoA [ C33 H56 N7 O18 P3 S, overall=68.93, db=68.93, KEGG ID=C05263, METLIN ID=36645 ] 3-oxo-dodecanoyl-CoA - 1009.2695 0.891 68.93 C05263 (1008.2622, 3448.11)(1009.2656, 1838.82)(1010.2612, 1973.97)(1011.2705, 1239.59)(1012.2597, 1999.7) FindByMolecularFeature C33 H56 N7 O18 P3 S 5
3-oxo-nonanoic acid +3.0314002 3-oxo-nonanoic acid [ C9 H16 O3, overall=85.09, db=85.09, METLIN ID=35844 ] 3-oxo-nonanoic acid +3.0314002 + 189.1371 3.0314002 85.09 (190.1444, 48686.68)(191.1473, 5570.03) FindByMolecularFeature C9 H16 O3 5
3-oxo-nonanoic acid +3.1539998 3-oxo-nonanoic acid [ C9 H16 O3, overall=97.83, db=97.83, METLIN ID=35844 ] 3-oxo-nonanoic acid +3.1539998 + 189.1371 3.1539998 97.83 (190.1444, 195255.11)(191.1477, 19796.47)(192.1489, 2282.48) FindByMolecularFeature C9 H16 O3 5
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.0035999 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=50.50, db=50.50, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.0035999 + 247.088 1.0035999 50.5 C19603 (270.0767, 4572.74)(248.1015, 6315.59)(249.1067, 1623.94)(265.128, 1672.61) FindByMolecularFeature C10 H15 N3 O3 5
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=86.05, db=86.05, CAS ID=219583-10-5, METLIN ID=3057 ] 219583-10-5 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide + 480.182 3.2806 86.05 (481.1893, 87736.46)(482.1927, 18881.79)(483.1945, 3913.14)(484.201, 782.88) FindByMolecularFeature C25 H25 N3 O4 S 5
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.4224 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=84.18, db=84.18, CAS ID=219583-10-5, METLIN ID=3057 ] 219583-10-5 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.4224 + 480.1825 3.4224 84.18 (481.1897, 267497.16)(482.1927, 54360.13)(483.1966, 13214.81)(484.1996, 964.33) FindByMolecularFeature C25 H25 N3 O4 S 5
415.4913@6.6520004 415.4913@6.6520004 + 415.4913 6.6520004 (433.5254, 6936.82)(849.0161, 11103.78)(850.0181, 2686.1) FindByMolecularFeature 5
420.7446@5.5034003 420.7446@5.5034003 + 420.7446 5.5034003 (421.7524, 6618.18)(842.4954, 4243.83)(843.4981, 1918.17) FindByMolecularFeature 5
429.2578@5.4906 429.2578@5.4906 + 429.2578 5.4906 (430.2651, 23563.42)(431.2723, 13241.35)(432.2772, 2042.43) FindByMolecularFeature 5
449.6738@0.893 449.6738@0.893 - 449.6738 0.893 (898.3412, 3505.58)(899.3373, 3418.66)(900.3469, 3052.45)(901.3403, 1940.1)(448.6666, 15763.62) FindByMolecularFeature 5
466.7963@6.2556 466.7963@6.2556 + 466.7963 6.2556 (467.8036, 40944.65)(468.8068, 3327.31) FindByMolecularFeature 5
481.8017@6.0031996 481.8017@6.0031996 + 481.8017 6.0031996 (482.8094, 567552.8)(483.8117, 48693.52)(484.8026, 3090.34) FindByMolecularFeature 5
486.7839@5.7648 486.7839@5.7648 + 486.7839 5.7648 (487.7914, 19281.02)(488.7952, 3543.79)(974.573, 5257.59)(975.5781, 2390.84)(976.5804, 1146.3) FindByMolecularFeature 5
495.7984@5.6636 495.7984@5.6636 + 495.7984 5.6636 (496.8056, 36010.59)(497.8074, 3618.61) FindByMolecularFeature 5
4-Dimethylamino-L-phenylalanine 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=65.05, db=65.05, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine + 208.1217 0.95219994 65.05 C18619 (209.1289, 22994.12)(210.1333, 5269.46) FindByMolecularFeature C11 H16 N2 O2 5
4-Heptyloxyphenol 4-Heptyloxyphenol [ C13 H20 O2, overall=70.95, db=70.95, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol + 208.1469 9.552199 70.95 C14236 (209.1543, 7502.16)(210.1575, 1736.31) FindByMolecularFeature C13 H20 O2 5
4-Oxovalproic acid +1.7506001 4-Oxovalproic acid [ C8 H14 O3, overall=98.01, db=98.01, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +1.7506001 + 175.1214 1.7506001 98.01 C16655 (176.1287, 158244.94)(177.1319, 15622.43)(178.1335, 1580.98) FindByMolecularFeature C8 H14 O3 5
4-PIOL +1.0442001 4-PIOL [ C8 H12 N2 O2, overall=85.39, db=85.39, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL +1.0442001 + 168.0904 1.0442001 85.39 C13710 (169.0977, 65174.25)(170.1007, 7188.83) FindByMolecularFeature C8 H12 N2 O2 5
4-PIOL +3.5001998 4-PIOL [ C8 H12 N2 O2, overall=82.25, db=82.25, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL +3.5001998 + 168.0905 3.5001998 82.25 C13710 (191.08, 10507.3)(169.0977, 73275.57)(170.0995, 8864.25) FindByMolecularFeature C8 H12 N2 O2 5
5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene [ C14 H12 O2 S2, overall=38.90, db=38.90, KEGG ID=C04485, METLIN ID=66192 ] 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene - 276.0263 0.9618 38.9 C04485 (275.019, 9697.37)(335.0384, 2282.07) FindByMolecularFeature C14 H12 O2 S2 5
508.797@5.8427997 508.797@5.8427997 + 508.797 5.8427997 (509.8046, 23947.74)(510.8096, 4682.1)(1018.5998, 3383.92)(1019.6061, 1462.09) FindByMolecularFeature 5
508.8065@6.2584 508.8065@6.2584 + 508.8065 6.2584 (509.8133, 48070.98)(510.8158, 4847.62) FindByMolecularFeature 5
517.812@5.7426004 517.812@5.7426004 + 517.812 5.7426004 (518.8196, 56770.2)(519.8216, 5568.24) FindByMolecularFeature 5
518.1651@10.590001 518.1651@10.590001 - 518.1651 10.590001 (517.1562, 1856.53)(518.1562, 1119.67)(519.1535, 1725.03)(563.1676, 997.6)(564.17, 836.56)(565.1683, 1329.47) FindByMolecularFeature 5
519.6126@0.8922 519.6126@0.8922 - 519.6126 0.8922 (1084.2297, 2407.75)(1085.2173, 1549.88)(1086.2256, 3075.31)(518.6053, 27618.2)(519.6053, 1021.52)(520.6028, 20074.33) FindByMolecularFeature 5
541.7563@0.879 541.7563@0.879 - 541.7563 0.879 (540.749, 21616.44)(541.7515, 1918.94)(542.7466, 13988.37)(543.7509, 1229.94)(544.7425, 5826.74) FindByMolecularFeature 5
545.6066@0.9004 545.6066@0.9004 + 545.6066 0.9004 (546.6142, 26542.0)(1092.2133, 4168.15) FindByMolecularFeature 5
556.6747@6.607 556.6747@6.607 + 556.6747 6.607 (557.682, 95296.73)(558.6824, 3513.53) FindByMolecularFeature 5
587.6876@0.8820001 587.6876@0.8820001 - 587.6876 0.8820001 (586.6811, 7747.27)(587.6715, 1617.59)(588.6785, 16702.51)(589.6752, 3307.73)(590.6759, 16327.76)(591.6715, 3658.02)(592.6719, 9195.89)(593.6746, 2577.79)(594.6684, 4201.05) FindByMolecularFeature 5
596.8495@6.1097994 596.8495@6.1097994 + 596.8495 6.1097994 (597.8568, 18810.83)(598.8608, 4733.68) FindByMolecularFeature 5
597.7179@0.8802 597.7179@0.8802 - 597.7179 0.8802 (596.7093, 11803.94)(597.7075, 1578.36)(598.7073, 21610.03)(599.7078, 2113.96)(600.7044, 17563.93)(601.6989, 2022.46)(602.6997, 9713.2)(603.7067, 1637.06)(604.6951, 4389.69) FindByMolecularFeature 5
5a-Dihydrotestosterone sulfate -5.2769995 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=87.29, db=87.29, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -5.2769995 - 416.1855 5.2769995 87.29 (415.1782, 7315.26)(416.1809, 1792.33)(417.1832, 832.37) FindByMolecularFeature C19 H30 O5 S 5 LMST05020023
5-Amino-1-ribofuranosylimidazole-4-carboxyamide 5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, overall=56.27, db=56.27, KEGG ID=C04663, METLIN ID=66234 ] 5-Amino-1-ribofuranosylimidazole-4-carboxyamide + 296.0755 10.8220005 56.27 C04663 (297.0828, 6223.39)(298.0838, 1597.36)(299.0812, 1482.71) FindByMolecularFeature C9 H14 N4 O6 5
5beta-Chola-3,8(14),11-trien-24-oic Acid +9.0792 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=99.18, db=99.18, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +9.0792 + 372.2661 9.0792 99.18 (355.2634, 115781.34)(356.2671, 28969.26)(357.2703, 4540.48)(373.274, 106215.32)(374.2775, 26348.3)(375.2804, 4350.42) FindByMolecularFeature C24 H34 O2 5 LMST04010327
5-Hydroxy-3,4-dihydrocarbostyryl 5-Hydroxy-3,4-dihydrocarbostyryl [ C9 H9 N O2, overall=69.35, db=69.35, CAS ID=30389-33-4, METLIN ID=1550 ] 30389-33-4 5-Hydroxy-3,4-dihydrocarbostyryl + 141.0818 5.4266 69.35 (164.0713, 28914.32)(165.0806, 3196.71)(305.1504, 7411.17)(306.1545, 2001.97) FindByMolecularFeature C9 H9 N O2 5
5-Methyldeoxycytidine 5-Methyldeoxycytidine [ C10 H15 N3 O4, overall=82.37, db=82.37, CAS ID=838-07-3, KEGG ID=C03592, METLIN ID=58109, HMP ID=HMDB02224 ] 838-07-3 5-Methyldeoxycytidine + 241.1068 0.9862 82.37 C03592 (242.1141, 20253.16)(243.1173, 3110.57)(259.1394, 2292.23) FindByMolecularFeature C10 H15 N3 O4 5 HMDB02224
5'-O-beta-D-Glucosylpyridoxine 5'-O-beta-D-Glucosylpyridoxine [ C14 H21 N O8, overall=46.96, db=46.96, KEGG ID=C03996, METLIN ID=66097 ] 5'-O-beta-D-Glucosylpyridoxine + 331.1297 1.3962 46.96 C03996 (332.1365, 5471.57)(333.135, 1983.63)(349.1615, 4835.71)(350.1595, 2681.01)(351.1692, 2208.57) FindByMolecularFeature C14 H21 N O8 5
5-Oxoavermectin ''1b'' aglycone -9.2412 5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=63.01, db=63.01, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ] 5-Oxoavermectin ''1b'' aglycone -9.2412 - 614.3065 9.2412 63.01 C11962 (1227.6084, 1794.78)(1228.6106, 1243.19)(1229.6198, 1250.03)(613.2991, 26691.19)(614.3023, 9694.23)(615.3132, 8356.08)(616.3169, 2146.3) FindByMolecularFeature C33 H44 O8 5
5-trans U-44069 5-trans U-44069 [ C21 H34 O4, overall=44.19, db=44.19, METLIN ID=45679 ] 5-trans U-44069 + 350.2428 13.440799 44.19 (373.2322, 3951.83)(374.2352, 1568.84)(351.2495, 2406.13) FindByMolecularFeature C21 H34 O4 5
6'?-Hydroxylovastatin 6'?-Hydroxylovastatin [ C24 H36 O6, overall=72.40, db=72.40, CAS ID=125638-71-3, METLIN ID=1038 ] 125638-71-3 6'?-Hydroxylovastatin + 403.2263 5.7936 72.4 (421.2595, 32852.95)(422.2632, 6079.81)(824.4847, 5194.57)(825.4896, 1934.02) FindByMolecularFeature C24 H36 O6 5
661.5337@0.8905999 661.5337@0.8905999 - 661.5337 0.8905999 (1322.0554, 2112.46)(660.5237, 3501.05)(661.5131, 1720.08)(662.5148, 3343.53) FindByMolecularFeature 5
679.7475@6.4622 679.7475@6.4622 + 679.7475 6.4622 (680.7552, 69742.98)(681.7573, 6330.3) FindByMolecularFeature 5
689.4992@0.8917999 689.4992@0.8917999 - 689.4992 0.8917999 (688.4925, 3821.79)(689.4949, 2231.25)(690.4876, 4908.63)(691.4869, 1897.65)(692.4838, 8088.4)(693.4848, 2629.99) FindByMolecularFeature 5
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.623 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=80.50, db=80.50, KEGG ID=C15256, METLIN ID=70733 ] 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.623 - 468.2167 7.623 80.5 C15256 (467.2087, 13530.69)(468.2128, 3641.69) FindByMolecularFeature C23 H31 F O6 5
6-Hydroxymelatonin 6-Hydroxymelatonin [ C13 H16 N2 O3, overall=59.16, db=59.16, CAS ID=2208-41-5, KEGG ID=C05643, METLIN ID=7013, HMP ID=HMDB04081 ] 2208-41-5 6-Hydroxymelatonin + 248.1169 4.0670004 59.16 C05643 (249.1242, 11119.42)(250.1263, 3599.95) FindByMolecularFeature C13 H16 N2 O3 5 HMDB04081
723.774@6.5587997 723.774@6.5587997 + 723.774 6.5587997 (724.7813, 57983.06)(725.7832, 6848.81) FindByMolecularFeature 5
767.8009@6.6477995 767.8009@6.6477995 + 767.8009 6.6477995 (768.8082, 26005.48)(769.8109, 3550.24) FindByMolecularFeature 5
773.6138@0.8976 773.6138@0.8976 + 773.6138 0.8976 (774.6211, 5727.34)(775.6353, 2708.1)(776.6015, 6619.11)(777.6237, 1291.09) FindByMolecularFeature 5
782.4758@6.6766 782.4758@6.6766 + 782.4758 6.6766 (783.4824, 19033.19)(784.4833, 2752.08) FindByMolecularFeature 5
7-nonynoic acid 7-nonynoic acid [ C9 H14 O2, overall=81.62, db=81.62, METLIN ID=35162 ] 7-nonynoic acid + 154.0997 5.6039996 81.62 (155.1071, 5841.27)(156.107, 1621.13)(172.1335, 21385.57)(173.1357, 2988.2) FindByMolecularFeature C9 H14 O2 5
7-Sulfocholic acid -7.4566 7-Sulfocholic acid [ C24 H40 O8 S, overall=85.65, db=85.65, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -7.4566 - 488.2424 7.4566 85.65 (487.2351, 8250.03)(488.2387, 2751.75)(489.2364, 1097.11) FindByMolecularFeature C24 H40 O8 S 5 HMDB02421 LMST04010444
7-Sulfocholic acid -7.5332003 7-Sulfocholic acid [ C24 H40 O8 S, overall=94.08, db=94.08, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -7.5332003 - 488.2423 7.5332003 94.08 (487.2355, 15204.92)(488.2391, 4015.32)(489.2375, 1359.49) FindByMolecularFeature C24 H40 O8 S 5 HMDB02421 LMST04010444
811.4037@0.89180005 811.4037@0.89180005 - 811.4037 0.89180005 (810.3979, 24931.63)(811.4117, 2864.01)(812.3946, 22047.72)(813.4073, 1735.45) FindByMolecularFeature 5
839.3942@0.89119995 839.3942@0.89119995 - 839.3942 0.89119995 (838.3869, 4576.48)(839.3808, 3943.7)(840.3799, 5059.6) FindByMolecularFeature 5
864.3716@0.8914 864.3716@0.8914 - 864.3716 0.8914 (863.3704, 3226.85)(864.3698, 3310.48)(865.3647, 2152.99) FindByMolecularFeature 5
8E-Heptadecenedioic acid 8E-Heptadecenedioic acid [ C17 H30 O4, overall=52.55, db=52.55, Lipid ID=LMFA01170053, METLIN ID=74925 ] 8E-Heptadecenedioic acid + 298.2156 11.5198 52.55 (321.2052, 2812.17)(322.2065, 1375.92)(299.2208, 1702.78)(316.2502, 2151.08) FindByMolecularFeature C17 H30 O4 5 LMFA01170053
9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.8766 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=51.69, db=51.69, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.8766 + 312.2303 10.8766 51.69 C14834 (295.2265, 2883.05)(335.2203, 5490.54)(336.2249, 2754.5)(313.2388, 1915.47)(330.2635, 3509.56) FindByMolecularFeature C18 H32 O4 5
9,12-dioxo-dodecanoic acid -5.4215994 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=84.63, db=84.63, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -5.4215994 - 228.1358 5.4215994 84.63 (227.1285, 12453.03)(228.1322, 1948.5) FindByMolecularFeature C12 H20 O4 5 LMFA01060092
976.816@0.89040005 976.816@0.89040005 - 976.816 0.89040005 (975.8102, 2691.14)(976.8139, 2661.39)(977.8129, 2934.44)(978.8201, 1808.8)(979.82, 2273.93) FindByMolecularFeature 5
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +14.107201 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.76, db=61.76, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +14.107201 + 346.2369 14.107201 61.76 (369.2263, 4332.87)(370.2291, 1712.19)(371.2336, 1617.17)(364.2703, 2916.0)(365.2721, 1417.11) FindByMolecularFeature C18 H34 O6 5 LMFA01040012
9-hydroxy-hexadecan-1,16-dioic acid 9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=84.81, db=84.81, Lipid ID=LMFA01170057, METLIN ID=74927 ] 9-hydroxy-hexadecan-1,16-dioic acid - 302.2086 8.007 84.81 (301.2015, 26442.88)(302.2049, 4734.75) FindByMolecularFeature C16 H30 O5 5 LMFA01170057
9-Hydroxyrisperidone 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=85.60, db=85.60, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone - 486.2271 6.8384004 85.6 (485.22, 18169.3)(486.2224, 5167.41)(487.2263, 2410.55) FindByMolecularFeature C23 H27 F N4 O3 5
9S,12S,13S-trihydroxy-10E-octadecenoic acid 9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=96.93, db=96.93, KEGG ID=C14833, METLIN ID=36021 ] 9S,12S,13S-trihydroxy-10E-octadecenoic acid - 330.2398 8.0164 96.93 C14833 (329.2325, 34026.89)(330.2358, 6222.96)(331.2384, 970.5) FindByMolecularFeature C18 H34 O5 5
Acamprosate Acamprosate [ C5 H11 N O4 S, overall=95.77, db=95.77, CAS ID=77337-76-9, METLIN ID=753 ] 77337-76-9 Acamprosate - 181.041 1.3862001 95.77 (361.0739, 800.57)(180.0337, 34488.08)(181.0365, 2748.12)(182.0347, 1953.95) FindByMolecularFeature C5 H11 N O4 S 5
Acetyllycopsamine Acetyllycopsamine [ C17 H27 N O6, overall=66.01, db=66.01, CAS ID=73544-48-6, KEGG ID=C16751, METLIN ID=71311 ] 73544-48-6 Acetyllycopsamine + 341.1853 9.0154 66.01 C16751 (342.1927, 3421.64)(343.2018, 1364.41)(359.2191, 18162.64)(360.2246, 4342.27) FindByMolecularFeature C17 H27 N O6 5
Actinidine Actinidine [ C10 H13 N, overall=62.76, db=62.76, CAS ID=524-03-8, KEGG ID=C09910, METLIN ID=68002 ] 524-03-8 Actinidine + 147.1063 0.96459997 62.76 C09910 (148.1135, 51239.05)(149.1169, 3333.66)(150.1128, 6074.77) FindByMolecularFeature C10 H13 N 5
Ala Ala Arg Ala Ala Arg [ C12 H24 N6 O4, overall=55.64, db=55.64, METLIN ID=22244 ] Ala Ala Arg + 333.2129 5.2734003 55.64 (334.2202, 4964.44)(335.2257, 1410.94) FindByMolecularFeature C12 H24 N6 O4 5
alpha-Sanshool +1.6300001 alpha-Sanshool [ C16 H25 N O, overall=76.19, db=76.19, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ] 504-97-2 alpha-Sanshool +1.6300001 + 269.1743 1.6300001 76.19 C17091 (252.1714, 3417.59)(270.1818, 22103.77)(271.1835, 4390.21) FindByMolecularFeature C16 H25 N O 5
Amabiline Amabiline [ C15 H25 N O4, overall=76.60, db=76.60, CAS ID=17958-43-9, KEGG ID=C10263, METLIN ID=68206 ] 17958-43-9 Amabiline + 300.2042 13.4444 76.6 C10263 (301.2115, 12143.64)(302.2161, 2757.53) FindByMolecularFeature C15 H25 N O4 5
Ammodendrine +3.4542 Ammodendrine [ C12 H20 N2 O, overall=64.87, db=64.87, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine +3.4542 + 230.1385 3.4542 64.87 C10125 (231.1458, 23868.91)(232.1502, 3324.18)(233.1351, 1679.46) FindByMolecularFeature C12 H20 N2 O 5
Anthopleurine Anthopleurine [ C7 H16 N O4, overall=75.25, db=75.25, CAS ID=56595-17-6, KEGG ID=C16994, METLIN ID=71488 ] 56595-17-6 Anthopleurine + 177.0997 1.2882 75.25 C16994 (160.0974, 3039.73)(200.0924, 12871.96)(178.107, 15246.31)(179.112, 1998.72) FindByMolecularFeature C7 H16 N O4 5
Anthranilic acid +1.1104 Anthranilic acid [ C7 H7 N O2, overall=86.58, db=86.58, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid +1.1104 + 154.0746 1.1104 86.58 C00108 (155.0819, 159548.02)(156.0851, 13537.3) FindByMolecularFeature C7 H7 N O2 5
Arbutin -3.9636002 Arbutin [ C12 H16 O7, overall=90.82, db=90.82, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin -3.9636002 - 272.089 3.9636002 90.82 C06186 (271.0817, 13752.66)(272.0855, 1288.37)(273.0917, 546.18) FindByMolecularFeature C12 H16 O7 5
Arg Thr Arg Thr [ C10 H21 N5 O4, overall=48.71, db=48.71, METLIN ID=23740 ] Arg Thr + 275.1591 0.93859994 48.71 (298.1493, 5024.29)(276.1672, 11920.14)(277.1676, 1960.89)(278.1592, 2528.0) FindByMolecularFeature C10 H21 N5 O4 5
Argyrolobine +3.9098 Argyrolobine [ C15 H22 N2 O2, overall=66.44, db=66.44, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +3.9098 + 284.1489 3.9098 66.44 C10754 (285.1562, 14930.02)(286.1696, 3144.68)(287.164, 1934.55) FindByMolecularFeature C15 H22 N2 O2 5
Artonin K Artonin K [ C21 H18 O7, overall=58.46, db=58.46, Lipid ID=LMPK12111521, METLIN ID=49943 ] Artonin K + 382.1084 0.9444 58.46 (365.1065, 5782.76)(383.1163, 214418.6)(384.1196, 29739.99)(385.1229, 6955.37) FindByMolecularFeature C21 H18 O7 5 LMPK12111521
Asn Arg His Asn Arg His [ C16 H27 N9 O5, overall=69.49, db=69.49, METLIN ID=22946 ] Asn Arg His + 447.198 3.788 69.49 (448.2049, 12429.65)(449.2076, 2903.56)(450.2026, 1598.81) FindByMolecularFeature C16 H27 N9 O5 5
Asn Arg His +3.8260002 Asn Arg His [ C16 H27 N9 O5, overall=59.24, db=59.24, METLIN ID=22946 ] Asn Arg His +3.8260002 + 447.1975 3.8260002 59.24 (448.2048, 10349.06)(449.2095, 2601.33)(450.2028, 1701.01) FindByMolecularFeature C16 H27 N9 O5 5
Asn Glu Val Asn Glu Val [ C14 H24 N4 O7, overall=48.09, db=48.09, METLIN ID=19239 ] Asn Glu Val + 360.1664 1.3962 48.09 (343.1631, 7968.25)(344.1659, 3691.87)(345.1682, 4429.02)(383.1557, 90026.16)(384.1687, 16679.6)(385.1746, 4951.97)(361.1723, 11370.63)(362.1746, 4699.1)(363.1761, 3613.33) FindByMolecularFeature C14 H24 N4 O7 5
Baptifoline +1.391 Baptifoline [ C15 H20 N2 O2, overall=58.48, db=58.48, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline +1.391 + 282.1362 1.391 58.48 C10755 (283.1435, 6236.69)(284.1411, 1612.51)(285.1468, 12977.49) FindByMolecularFeature C15 H20 N2 O2 5
Bestatin +6.0587997 Bestatin [ C16 H24 N2 O4, overall=82.39, db=82.39, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +6.0587997 + 308.1734 6.0587997 82.39 C00732 (331.1647, 1493.51)(309.1807, 16056.61)(310.1845, 3501.77) FindByMolecularFeature C16 H24 N2 O4 5
Bestatin +6.1194 Bestatin [ C16 H24 N2 O4, overall=79.64, db=79.64, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +6.1194 + 308.1739 6.1194 79.64 C00732 (331.1646, 1507.94)(309.1814, 13154.44)(310.1855, 3139.8)(311.1832, 1271.39) FindByMolecularFeature C16 H24 N2 O4 5
butalbital +4.6794 butalbital [ C11 H16 N2 O3, overall=76.18, db=76.18, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +4.6794 + 224.1163 4.6794 76.18 (225.1236, 9534.6)(226.1271, 2081.54)(227.1279, 1166.04) FindByMolecularFeature C11 H16 N2 O3 5
C10 H Cl O10 S5 [ C10 H Cl O10 S5, overall=23.81, db=0.00, mfg=47.61 ] C10 H Cl O10 S5 + 475.7878 0.88920003 23.81 (458.7853, 20272.34)(476.7934, 9235.36) FindByMolecularFeature C10 H Cl O10 S5 5
C10 H10 Cl N O [ C10 H10 Cl N O, overall=44.02, db=0.00, mfg=88.05 ] C10 H10 Cl N O + 195.0461 8.3762 44.02 (196.0529, 8366.36)(197.0554, 1501.22)(198.0504, 2815.71) FindByMolecularFeature C10 H10 Cl N O 5
C10 H10 N6 [ C10 H10 N6, overall=42.15, db=0.00, mfg=84.31 ] C10 H10 N6 + 214.0963 1.4101999 42.15 (237.0853, 7539.23)(238.0783, 1141.8)(215.1036, 15071.83)(216.1074, 2006.99)(232.1306, 3530.04) FindByMolecularFeature C10 H10 N6 5
C10 H11 N5 [ C10 H11 N5, overall=23.65, db=0.00, mfg=47.30 ] C10 H11 N5 + 201.1012 3.693 23.65 (184.0977, 2759.01)(224.0904, 3727.01)(202.1084, 5844.95) FindByMolecularFeature C10 H11 N5 5
C10 H15 N8 [ C10 H15 N8, overall=32.72, db=0.00, mfg=65.43 ] C10 H15 N8 + 247.1429 1.3851999 32.72 (230.1364, 5188.09)(270.1328, 8059.91)(248.1491, 10285.56)(249.1493, 2458.11) FindByMolecularFeature C10 H15 N8 5
C10 H8 N7 O2 -1.6147999 [ C10 H8 N7 O2, overall=38.15, db=0.00, mfg=76.30 ] C10 H8 N7 O2 -1.6147999 - 258.0743 1.6147999 38.15 (257.0665, 7339.64)(258.0694, 1491.73)(303.0738, 798.09)(239.0585, 549.61) FindByMolecularFeature C10 H8 N7 O2 5
C10 H9 N5 +1.6290001 [ C10 H9 N5, overall=35.64, db=0.00, mfg=71.28 ] C10 H9 N5 +1.6290001 + 199.0852 1.6290001 35.64 (200.0947, 8742.93)(201.0937, 1748.13)(217.119, 13797.51)(218.1235, 2756.58)(416.2075, 1367.23)(399.1752, 2029.61) FindByMolecularFeature C10 H9 N5 5
C11 H N3 S2 [ C11 H N3 S2, overall=38.28, db=0.00, mfg=76.57 ] C11 H N3 S2 + 238.9601 0.8378 38.28 (239.967, 35677.04)(240.9734, 6272.86)(241.966, 5847.67) FindByMolecularFeature C11 H N3 S2 5
C11 H19 N5 O2 [ C11 H19 N5 O2, overall=47.80, db=0.00, mfg=95.60 ] C11 H19 N5 O2 + 253.1542 3.2092004 47.8 (254.1615, 34580.05)(255.1644, 5429.67)(256.1679, 1459.24) FindByMolecularFeature C11 H19 N5 O2 5
C12 H22 N2 [ C12 H22 N2, overall=41.12, db=0.00, mfg=82.24 ] C12 H22 N2 + 194.1785 6.871 41.12 (195.1861, 8216.22)(196.188, 1386.18) FindByMolecularFeature C12 H22 N2 5
C12 H4 O10 S4 [ C12 H4 O10 S4, overall=39.74, db=0.00, mfg=79.49 ] C12 H4 O10 S4 - 435.8686 0.84860003 39.74 (434.8613, 18386.59)(435.8663, 1175.74)(436.8573, 4011.18)(480.8681, 1773.31) FindByMolecularFeature C12 H4 O10 S4 5
C12:4n-2,4,8,10 C12:4n-2,4,8,10 [ C12 H16 O2, overall=44.55, db=44.55, Lipid ID=LMFA01030240, METLIN ID=73915 ] C12:4n-2,4,8,10 + 192.1159 5.4421997 44.55 (193.1231, 8023.11)(402.2686, 2310.29) FindByMolecularFeature C12 H16 O2 5 LMFA01030240
C13 H12 N4 O4 [ C13 H12 N4 O4, overall=41.09, db=0.00, mfg=82.19 ] C13 H12 N4 O4 + 288.0853 3.1411998 41.09 (311.0747, 8384.97)(312.0793, 1454.66)(289.0948, 2636.98)(306.1189, 5212.43) FindByMolecularFeature C13 H12 N4 O4 5
C13 H13 N O3 +6.1924 [ C13 H13 N O3, overall=41.34, db=0.00, mfg=82.69 ] C13 H13 N O3 +6.1924 + 231.0902 6.1924 41.34 (254.0794, 5105.21)(255.0865, 1880.07)(232.0975, 28984.3)(233.1017, 4404.69) FindByMolecularFeature C13 H13 N O3 5
C13 H14 N4 O5 +3.3209999 [ C13 H14 N4 O5, overall=35.93, db=0.00, mfg=71.86 ] C13 H14 N4 O5 +3.3209999 + 306.0962 3.3209999 35.93 (329.0847, 6411.24)(330.092, 1315.63)(324.1313, 6005.27)(325.1393, 1462.34)(326.138, 1630.12) FindByMolecularFeature C13 H14 N4 O5 5
C13 H17 N5 O4 [ C13 H17 N5 O4, overall=40.97, db=0.00, mfg=81.95 ] C13 H17 N5 O4 + 307.1271 0.96879995 40.97 (330.1167, 9063.64)(308.1349, 18178.03)(309.1386, 3549.98) FindByMolecularFeature C13 H17 N5 O4 5
C13 H18 N4 O4 [ C13 H18 N4 O4, overall=36.66, db=0.00, mfg=73.31 ] C13 H18 N4 O4 + 294.132 3.956 36.66 (317.1212, 18605.57)(318.1298, 3797.79)(295.1394, 14896.83)(296.1473, 2931.71) FindByMolecularFeature C13 H18 N4 O4 5
C13 H22 N2 O4 [ C13 H22 N2 O4, overall=42.57, db=0.00, mfg=85.13 ] C13 H22 N2 O4 + 270.1586 4.2685995 42.57 (293.1502, 5453.75)(294.1497, 1270.84)(271.1658, 36243.36)(272.1689, 5873.96) FindByMolecularFeature C13 H22 N2 O4 5
C13 H25 N O2 +13.286601 [ C13 H25 N O2, overall=43.05, db=0.00, mfg=86.09 ] C13 H25 N O2 +13.286601 + 227.189 13.286601 43.05 (250.1784, 3759.45)(228.1963, 15359.33)(229.1994, 2375.55) FindByMolecularFeature C13 H25 N O2 5
C13 H25 N5 O2 S +5.3582 [ C13 H25 N5 O2 S, overall=41.97, db=0.00, mfg=83.93 ] C13 H25 N5 O2 S +5.3582 + 315.1729 5.3582 41.97 (316.1781, 1776.86)(333.2065, 9186.29)(648.3792, 24200.89)(649.3834, 7912.65)(650.3863, 2536.95) FindByMolecularFeature C13 H25 N5 O2 S 5
C13 H28 N O7 [ C13 H28 N O7, overall=38.42, db=0.00, mfg=76.83 ] C13 H28 N O7 + 310.1871 5.3736005 38.42 (311.1944, 51473.73)(312.1973, 4642.49)(328.2151, 3527.96)(621.3692, 2008.22) FindByMolecularFeature C13 H28 N O7 5
C13 H36 N11 O4 S [ C13 H36 N11 O4 S, overall=43.17, db=0.00, mfg=86.34 ] C13 H36 N11 O4 S + 442.266 6.0238 43.17 (443.2737, 254777.89)(444.2761, 36574.48)(445.2785, 2366.1) FindByMolecularFeature C13 H36 N11 O4 S 5
C13 H6 N3 O5 S2 [ C13 H6 N3 O5 S2, overall=45.63, db=0.00, mfg=91.27 ] C13 H6 N3 O5 S2 - 347.975 3.1939998 45.63 (346.9678, 7809.77)(347.9692, 935.91)(348.967, 703.07)(392.9741, 1202.37) FindByMolecularFeature C13 H6 N3 O5 S2 5
C14 H Cl N O11 S5 [ C14 H Cl N O11 S5, overall=30.58, db=0.00, mfg=61.16 ] C14 H Cl N O11 S5 - 553.7818 0.87740004 30.58 (1106.5659, 1056.1)(552.7746, 14265.33)(553.7774, 1348.28)(554.7691, 4890.01)(598.7811, 3398.5) FindByMolecularFeature C14 H Cl N O11 S5 5
C14 H13 N9 [ C14 H13 N9, overall=36.43, db=0.00, mfg=72.85 ] C14 H13 N9 + 307.1284 1.0544001 36.43 (290.1266, 1353.14)(330.1183, 5496.79)(308.1357, 9764.25)(309.1377, 2553.44) FindByMolecularFeature C14 H13 N9 5
C14 H3 N2 O13 S +6.2318006 [ C14 H3 N2 O13 S, overall=29.80, db=0.00, mfg=59.59 ] C14 H3 N2 O13 S +6.2318006 + 438.9367 6.2318006 29.8 (439.944, 104923.25)(440.9469, 5252.73) FindByMolecularFeature C14 H3 N2 O13 S 5
C15 Cl2 N3 O13 S2 [ C15 Cl2 N3 O13 S2, overall=33.68, db=0.00, mfg=67.37 ] C15 Cl2 N3 O13 S2 + 563.8312 0.8838 33.68 (546.8301, 16658.63)(564.8334, 10351.4)(565.8428, 2246.43)(566.8276, 8696.65) FindByMolecularFeature C15 Cl2 N3 O13 S2 5
C15 H27 Cl N10 O7 [ C15 H27 Cl N10 O7, overall=49.08, db=0.00, mfg=98.15 ] C15 H27 Cl N10 O7 - 494.1753 3.3762002 49.08 (493.168, 19073.34)(494.171, 4244.98)(495.1666, 6721.98)(496.1702, 1302.26) FindByMolecularFeature C15 H27 Cl N10 O7 5
C15 H4 N O2 S5 [ C15 H4 N O2 S5, overall=37.47, db=0.00, mfg=74.94 ] C15 H4 N O2 S5 + 389.8859 0.9179999 37.47 (412.8745, 9797.56)(413.8717, 2259.74)(407.9201, 11497.97)(408.9199, 3241.48)(409.9191, 2971.6) FindByMolecularFeature C15 H4 N O2 S5 5
C15 H9 N2 O19 [ C15 H9 N2 O19, overall=38.93, db=0.00, mfg=77.85 ] C15 H9 N2 O19 + 520.979 6.525 38.93 (521.9866, 11011.8)(522.9911, 1992.23) FindByMolecularFeature C15 H9 N2 O19 5
C16 H26 N4 O6 [ C16 H26 N4 O6, overall=48.78, db=0.00, mfg=97.55 ] C16 H26 N4 O6 + 370.1853 3.7798 48.78 (393.1737, 4876.12)(394.1767, 1598.01)(371.1926, 31624.95)(372.1957, 6528.2)(373.1977, 1822.75) FindByMolecularFeature C16 H26 N4 O6 5
C16 H34 O5 [ C16 H34 O5, overall=23.77, db=0.00, mfg=47.55 ] C16 H34 O5 + 306.24 10.086201 23.77 (307.2462, 3044.41)(324.2746, 3230.89) FindByMolecularFeature C16 H34 O5 5
C17 H Cl3 N3 O2 S5 [ C17 H Cl3 N3 O2 S5, overall=23.54, db=0.00, mfg=47.09 ] C17 H Cl3 N3 O2 S5 + 543.776 0.88879997 23.54 (526.7737, 14777.22)(544.7816, 8657.46) FindByMolecularFeature C17 H Cl3 N3 O2 S5 5
C17 H2 N2 O19 S2 [ C17 H2 N2 O19 S2, overall=31.28, db=0.00, mfg=62.55 ] C17 H2 N2 O19 S2 + 601.8696 6.7098 31.28 (602.8769, 15183.14)(603.88, 3012.2) FindByMolecularFeature C17 H2 N2 O19 S2 5
C17 H28 N5 O S3 [ C17 H28 N5 O S3, overall=41.49, db=0.00, mfg=82.97 ] C17 H28 N5 O S3 - 414.1429 1.3854 41.49 (413.1362, 9233.06)(414.1402, 2132.19)(415.1459, 1835.79) FindByMolecularFeature C17 H28 N5 O S3 5
C17 H3 Cl3 O22 S [ C17 H3 Cl3 O22 S, overall=40.63, db=0.00, mfg=81.26 ] C17 H3 Cl3 O22 S - 695.7911 0.8726001 40.63 (694.7838, 11654.89)(695.7819, 2475.2)(696.7822, 10747.77)(697.7657, 1881.31)(698.7774, 5526.78) FindByMolecularFeature C17 H3 Cl3 O22 S 5
C17 H3 O20 S2 [ C17 H3 O20 S2, overall=24.90, db=0.00, mfg=49.81 ] C17 H3 O20 S2 + 590.8636 6.6825995 24.9 (591.8702, 16009.8)(592.8733, 2800.6) FindByMolecularFeature C17 H3 O20 S2 5
C18 Cl2 N2 O16 S5 [ C18 Cl2 N2 O16 S5, overall=26.91, db=0.00, mfg=53.81 ] C18 Cl2 N2 O16 S5 + 729.7226 0.904 26.91 (752.7124, 6578.93)(753.7328, 1138.79)(754.6987, 4509.01)(747.7539, 6184.78) FindByMolecularFeature C18 Cl2 N2 O16 S5 5
C18 H Cl3 S2 [ C18 H Cl3 S2, overall=23.81, db=0.00, mfg=47.61 ] C18 H Cl3 S2 - 385.8598 0.87600005 23.81 (770.7097, 4844.1)(830.7334, 2851.46)(384.8499, 1638.96) FindByMolecularFeature C18 H Cl3 S2 5
C18 H19 N2 O22 [ C18 H19 N2 O22, overall=31.09, db=0.00, mfg=62.18 ] C18 H19 N2 O22 + 615.0423 6.7613997 31.09 (616.0496, 70647.69)(617.053, 5220.79) FindByMolecularFeature C18 H19 N2 O22 5
C18 H21 N5 O2 +6.7298 [ C18 H21 N5 O2, overall=38.46, db=0.00, mfg=76.92 ] C18 H21 N5 O2 +6.7298 + 339.1686 6.7298 38.46 (362.1577, 7357.42)(363.1618, 1982.61)(340.1759, 21338.58)(341.1824, 4944.5) FindByMolecularFeature C18 H21 N5 O2 5
C19 H3 Cl3 N3 O5 S5 [ C19 H3 Cl3 N3 O5 S5, overall=34.22, db=0.00, mfg=68.43 ] C19 H3 Cl3 N3 O5 S5 - 617.7749 0.87579995 34.22 (616.7674, 14717.03)(617.7539, 2203.14)(618.7659, 18953.72)(619.7655, 2499.14)(620.7618, 10460.12)(621.7695, 1560.16)(622.7571, 5896.39)(623.7689, 1259.72) FindByMolecularFeature C19 H3 Cl3 N3 O5 S5 5
C20 H2 N O21 S [ C20 H2 N O21 S, overall=32.19, db=0.00, mfg=64.38 ] C20 H2 N O21 S + 623.8832 6.7608004 32.19 (624.89, 16357.68)(625.8928, 3126.82) FindByMolecularFeature C20 H2 N O21 S 5
C20 H22 N O23 [ C20 H22 N O23, overall=37.90, db=0.00, mfg=75.80 ] C20 H22 N O23 + 644.0586 6.8257995 37.9 (645.0658, 30871.14)(646.0692, 6757.44) FindByMolecularFeature C20 H22 N O23 5
C20 H28 N6 O5 S2 [ C20 H28 N6 O5 S2, overall=43.83, db=0.00, mfg=87.66 ] C20 H28 N6 O5 S2 + 496.1563 3.4364 43.83 (497.1632, 15153.58)(498.1671, 3551.21)(499.1687, 1995.9) FindByMolecularFeature C20 H28 N6 O5 S2 5
C21 H25 N8 O18 S [ C21 H25 N8 O18 S, overall=28.33, db=0.00, mfg=56.66 ] C21 H25 N8 O18 S + 709.099 6.5274 28.33 (710.1064, 65875.17)(711.108, 7341.49) FindByMolecularFeature C21 H25 N8 O18 S 5
C21 H28 N18 O4 [ C21 H28 N18 O4, overall=38.35, db=0.00, mfg=76.71 ] C21 H28 N18 O4 - 596.2522 9.6996 38.35 (595.2458, 2696.45)(596.2507, 809.91) FindByMolecularFeature C21 H28 N18 O4 5
C21 H36 N3 O13 [ C21 H36 N3 O13, overall=47.19, db=0.00, mfg=94.39 ] C21 H36 N3 O13 + 538.2235 4.0022 47.19 (539.2308, 14477.63)(540.2351, 3879.95)(541.2364, 1227.66) FindByMolecularFeature C21 H36 N3 O13 5
C21 H43 N8 O7 [ C21 H43 N8 O7, overall=49.14, db=0.00, mfg=98.27 ] C21 H43 N8 O7 + 519.3257 5.3238 49.14 (520.3329, 112861.34)(521.3358, 26783.51)(522.3383, 6097.82) FindByMolecularFeature C21 H43 N8 O7 5
C22 H17 N8 O17 [ C22 H17 N8 O17, overall=29.77, db=0.00, mfg=59.53 ] C22 H17 N8 O17 + 665.072 6.4288 29.77 (666.0795, 62635.89)(667.0822, 6108.57) FindByMolecularFeature C22 H17 N8 O17 5
C22 H32 N6 O2 [ C22 H32 N6 O2, overall=40.65, db=0.00, mfg=81.31 ] C22 H32 N6 O2 + 412.2587 10.614599 40.65 (435.2477, 1510.56)(413.2663, 39391.32)(414.2697, 11423.57) FindByMolecularFeature C22 H32 N6 O2 5
C22 H32 N6 O2 -9.8782 [ C22 H32 N6 O2, overall=47.63, db=0.00, mfg=95.26 ] C22 H32 N6 O2 -9.8782 - 412.2575 9.8782 47.63 (823.5082, 647.24)(869.5146, 4413.8)(870.5187, 2376.64)(871.5186, 820.43)(411.2513, 1306.37)(457.2551, 8240.45)(458.2587, 2433.15)(459.264, 724.22) FindByMolecularFeature C22 H32 N6 O2 5
C22 H51 N11 O10 [ C22 H51 N11 O10, overall=36.64, db=0.00, mfg=73.29 ] C22 H51 N11 O10 + 629.3832 6.7968 36.64 (630.3905, 50249.08)(631.3919, 10917.34) FindByMolecularFeature C22 H51 N11 O10 5
C22 H9 N3 O12 [ C22 H9 N3 O12, overall=37.42, db=0.00, mfg=74.85 ] C22 H9 N3 O12 - 507.0184 10.232401 37.42 (506.0111, 4100.12)(507.0149, 751.68) FindByMolecularFeature C22 H9 N3 O12 5
C23 H22 N3 O S [ C23 H22 N3 O S, overall=41.57, db=0.00, mfg=83.14 ] C23 H22 N3 O S - 388.1469 3.4412003 41.57 (387.1396, 5361.85)(388.1457, 1442.11)(389.1474, 519.76) FindByMolecularFeature C23 H22 N3 O S 5
C23 H3 N2 O [ C23 H3 N2 O, overall=41.89, db=0.00, mfg=83.78 ] C23 H3 N2 O - 323.0245 1.3907999 41.89 (322.0172, 5648.63)(323.0201, 1277.76)(368.0229, 1883.41) FindByMolecularFeature C23 H3 N2 O 5
C23 H37 N8 [ C23 H37 N8, overall=39.02, db=0.00, mfg=78.03 ] C23 H37 N8 + 425.3139 7.8650002 39.02 (448.306, 1645.06)(426.3211, 14238.46)(427.3232, 4748.85) FindByMolecularFeature C23 H37 N8 5
C23 H41 O28 S [ C23 H41 O28 S, overall=31.05, db=0.00, mfg=62.09 ] C23 H41 O28 S + 797.1509 6.7034006 31.05 (798.1582, 13098.04)(799.1614, 2012.62) FindByMolecularFeature C23 H41 O28 S 5
C24 H21 N15 O3 [ C24 H21 N15 O3, overall=36.97, db=0.00, mfg=73.94 ] C24 H21 N15 O3 + 567.1947 8.351 36.97 (590.183, 2183.56)(568.202, 3793.8)(569.206, 1408.67) FindByMolecularFeature C24 H21 N15 O3 5
C24 H48 O6 [ C24 H48 O6, overall=49.72, db=0.00, mfg=99.43 ] C24 H48 O6 + 432.3451 13.462 49.72 (455.3345, 31373.7)(456.338, 8140.0)(457.3396, 1673.71)(433.351, 1528.28)(450.379, 4606.89)(451.3824, 1449.22) FindByMolecularFeature C24 H48 O6 5
C24 H49 N8 O9 [ C24 H49 N8 O9, overall=49.55, db=0.00, mfg=99.10 ] C24 H49 N8 O9 + 593.3624 5.2042 49.55 (594.3697, 124607.04)(595.3729, 34854.68)(596.3744, 8207.29)(597.3771, 940.35) FindByMolecularFeature C24 H49 N8 O9 5
C25 H16 N4 O25 S [ C25 H16 N4 O25 S, overall=30.64, db=0.00, mfg=61.27 ] C25 H16 N4 O25 S + 803.9828 6.4838 30.64 (804.9901, 12538.36)(805.9945, 2295.8) FindByMolecularFeature C25 H16 N4 O25 S 5
C25 H2 N O2 [ C25 H2 N O2, overall=40.98, db=0.00, mfg=81.96 ] C25 H2 N O2 - 348.0079 6.4568 40.98 (347.0008, 4171.92)(348.0042, 1211.67) FindByMolecularFeature C25 H2 N O2 5
C26 H12 N3 O26 [ C26 H12 N3 O26, overall=30.58, db=0.00, mfg=61.15 ] C26 H12 N3 O26 + 781.9698 6.4358 30.58 (782.9771, 19400.04)(783.9789, 3182.91) FindByMolecularFeature C26 H12 N3 O26 5
C26 H14 N6 O26 [ C26 H14 N6 O26, overall=32.32, db=0.00, mfg=64.64 ] C26 H14 N6 O26 + 825.9969 6.6064005 32.32 (827.0041, 16348.11)(828.0055, 3300.46) FindByMolecularFeature C26 H14 N6 O26 5
C26 H17 N15 O [ C26 H17 N15 O, overall=39.01, db=0.00, mfg=78.02 ] C26 H17 N15 O - 555.1739 3.4136002 39.01 (554.1666, 4072.75)(555.1708, 1246.52) FindByMolecularFeature C26 H17 N15 O 5
C27 H13 N8 O [ C27 H13 N8 O, overall=27.98, db=0.00, mfg=55.97 ] C27 H13 N8 O + 465.1226 12.6058 27.98 (448.1174, 1900.1)(488.1112, 4453.23)(466.1304, 5180.36)(467.129, 2522.08)(483.1569, 2167.35) FindByMolecularFeature C27 H13 N8 O 5
C27 H18 N4 O9 S [ C27 H18 N4 O9 S, overall=47.68, db=0.00, mfg=95.36 ] C27 H18 N4 O9 S - 574.0791 5.6037993 47.68 (573.0718, 10970.68)(574.0752, 3624.63)(575.0757, 1534.57) FindByMolecularFeature C27 H18 N4 O9 S 5
C27 H18 N8 O15 [ C27 H18 N8 O15, overall=37.22, db=0.00, mfg=74.43 ] C27 H18 N8 O15 + 694.0877 6.495 37.22 (695.0963, 65602.71)(696.0989, 18601.57) FindByMolecularFeature C27 H18 N8 O15 5
C28 H22 N19 O5 [ C28 H22 N19 O5, overall=31.16, db=0.00, mfg=62.31 ] C28 H22 N19 O5 + 704.2058 14.2524 31.16 (705.213, 29726.59)(706.2118, 14277.64) FindByMolecularFeature C28 H22 N19 O5 5
C28 H46 N23 [ C28 H46 N23, overall=29.72, db=0.00, mfg=59.43 ] C28 H46 N23 + 704.4288 12.239 29.72 (705.4393, 3428.79)(706.4386, 1959.36) FindByMolecularFeature C28 H46 N23 5
C29 H41 Cl O3 [ C29 H41 Cl O3, overall=41.91, db=0.00, mfg=83.81 ] C29 H41 Cl O3 - 472.2748 10.5874 41.91 (471.2677, 3091.52)(472.2704, 988.88)(473.2673, 1126.31) FindByMolecularFeature C29 H41 Cl O3 5
C3 H2 Cl2 O4 S4 [ C3 H2 Cl2 O4 S4, overall=22.28, db=0.00, mfg=44.55 ] C3 H2 Cl2 O4 S4 + 299.8222 0.893 22.28 (322.8115, 22598.91)(622.6414, 3116.83) FindByMolecularFeature C3 H2 Cl2 O4 S4 5
C3 H7 Cl2 N O6 S [ C3 H7 Cl2 N O6 S, overall=23.81, db=0.00, mfg=47.61 ] C3 H7 Cl2 N O6 S + 254.9352 0.83759993 23.81 (255.9412, 8033.36)(256.941, 2870.46)(257.9383, 2101.46)(272.9709, 1961.09) FindByMolecularFeature C3 H7 Cl2 N O6 S 5
C30 H42 N5 O10 [ C30 H42 N5 O10, overall=47.23, db=0.00, mfg=94.47 ] C30 H42 N5 O10 + 632.2929 7.0085998 47.23 (1287.5764, 2315.33)(1288.5771, 1679.11)(633.3004, 20831.38)(634.3033, 7233.23)(635.3039, 2544.24)(1265.5903, 5324.11)(1266.5916, 3919.98)(1267.5929, 2031.95) FindByMolecularFeature C30 H42 N5 O10 5
C31 H38 N13 O3 [ C31 H38 N13 O3, overall=37.20, db=0.00, mfg=74.41 ] C31 H38 N13 O3 + 640.3214 9.262 37.2 (663.3107, 2270.92)(641.329, 4931.83)(642.333, 1939.7) FindByMolecularFeature C31 H38 N13 O3 5
C31 H53 Cl N5 O S2 [ C31 H53 Cl N5 O S2, overall=33.76, db=0.00, mfg=67.51 ] C31 H53 Cl N5 O S2 - 610.3354 7.6048 33.76 (609.3269, 4114.3)(610.3309, 1656.9)(611.3417, 2401.05)(612.345, 327.59) FindByMolecularFeature C31 H53 Cl N5 O S2 5
C31 H59 N15 O [ C31 H59 N15 O, overall=35.27, db=0.00, mfg=70.53 ] C31 H59 N15 O + 657.5015 12.736401 35.27 (658.5087, 3830.71)(659.513, 1687.72) FindByMolecularFeature C31 H59 N15 O 5
C31 H67 N11 O5 [ C31 H67 N11 O5, overall=23.81, db=0.00, mfg=47.61 ] C31 H67 N11 O5 - 673.5275 0.8922 23.81 (1346.026, 1059.25)(672.5202, 2106.12)(673.5107, 1018.96)(674.5115, 9462.34)(675.5114, 4149.35)(676.5084, 20877.06)(654.5149, 5366.99) FindByMolecularFeature C31 H67 N11 O5 5
C32 H40 N11 O2 +7.4590006 [ C32 H40 N11 O2, overall=31.01, db=0.00, mfg=62.02 ] C32 H40 N11 O2 +7.4590006 + 610.3351 7.4590006 31.01 (611.3447, 5219.52)(612.3469, 2977.24) FindByMolecularFeature C32 H40 N11 O2 5
C33 H46 N4 O7 [ C33 H46 N4 O7, overall=48.46, db=0.00, mfg=96.93 ] C33 H46 N4 O7 + 610.3359 6.209 48.46 (611.3432, 28642.17)(612.347, 10961.96)(613.3516, 2857.12) FindByMolecularFeature C33 H46 N4 O7 5
C33 H70 N16 O [ C33 H70 N16 O, overall=34.71, db=0.00, mfg=69.42 ] C33 H70 N16 O + 706.592 13.733999 34.71 (707.5993, 4974.25)(708.6012, 2429.63) FindByMolecularFeature C33 H70 N16 O 5
C33 H72 Cl3 N7 O3 S [ C33 H72 Cl3 N7 O3 S, overall=35.19, db=0.00, mfg=70.38 ] C33 H72 Cl3 N7 O3 S - 751.449 0.89180005 35.19 (750.4418, 6821.68)(751.4427, 3151.74)(752.4383, 8451.6)(753.4393, 3145.58)(754.4359, 7129.82)(755.4378, 2076.73) FindByMolecularFeature C33 H72 Cl3 N7 O3 S 5
C34 H53 N25 [ C34 H53 N25, overall=35.78, db=0.00, mfg=71.57 ] C34 H53 N25 + 811.4914 6.7284 35.78 (812.4987, 8448.57)(813.5007, 3277.16) FindByMolecularFeature C34 H53 N25 5
C34 H69 N21 [ C34 H69 N21, overall=35.99, db=0.00, mfg=71.98 ] C34 H69 N21 + 771.6077 14.667999 35.99 (772.6109, 3196.8)(773.614, 1401.12) FindByMolecularFeature C34 H69 N21 5
C35 H42 N8 O4 [ C35 H42 N8 O4, overall=49.04, db=0.00, mfg=98.09 ] C35 H42 N8 O4 + 638.3313 7.832 49.04 (661.3212, 6787.62)(662.3248, 3074.49)(639.3395, 22294.78)(640.3427, 9628.73)(641.3446, 2340.25) FindByMolecularFeature C35 H42 N8 O4 5
C35 H44 N4 O4 S [ C35 H44 N4 O4 S, overall=47.15, db=0.00, mfg=94.31 ] C35 H44 N4 O4 S + 616.3105 6.9712 47.15 (639.2937, 2428.91)(617.3159, 13089.06)(618.3178, 4664.09)(619.3199, 1816.99) FindByMolecularFeature C35 H44 N4 O4 S 5
C35 H49 Cl2 N21 O2 [ C35 H49 Cl2 N21 O2, overall=39.92, db=0.00, mfg=79.85 ] C35 H49 Cl2 N21 O2 - 865.3764 0.891 39.92 (864.3691, 4699.97)(865.3713, 2498.57)(866.3656, 4015.49)(867.3673, 2039.36) FindByMolecularFeature C35 H49 Cl2 N21 O2 5
C35 H54 O S5 [ C35 H54 O S5, overall=42.12, db=0.00, mfg=84.24 ] C35 H54 O S5 + 650.2772 9.2594 42.12 (673.266, 2961.56)(651.2845, 10750.7)(652.2878, 4142.27)(653.2863, 3415.34) FindByMolecularFeature C35 H54 O S5 5
C36 H50 N10 O2 [ C36 H50 N10 O2, overall=48.94, db=0.00, mfg=97.88 ] C36 H50 N10 O2 + 654.4115 9.261801 48.94 (655.4188, 31255.32)(656.4209, 13176.59)(657.4245, 3582.39) FindByMolecularFeature C36 H50 N10 O2 5
C36 H74 Cl N4 [ C36 H74 Cl N4, overall=23.80, db=0.00, mfg=47.61 ] C36 H74 Cl N4 - 597.561 0.89180005 23.8 (1240.1016, 971.89)(596.553, 5881.68)(656.5759, 4164.56)(642.549, 1838.02) FindByMolecularFeature C36 H74 Cl N4 5
C36 H79 Cl N11 O2 S [ C36 H79 Cl N11 O2 S, overall=38.60, db=0.00, mfg=77.20 ] C36 H79 Cl N11 O2 S - 764.5821 13.4312 38.6 (763.575, 2560.01)(764.5763, 1077.94)(765.5747, 1125.48) FindByMolecularFeature C36 H79 Cl N11 O2 S 5
C38 H75 Cl3 N7 O [ C38 H75 Cl3 N7 O, overall=23.81, db=0.00, mfg=47.62 ] C38 H75 Cl3 N7 O + 750.5064 0.903 23.81 (773.4926, 11279.74)(768.5437, 10698.11) FindByMolecularFeature C38 H75 Cl3 N7 O 5
C38 H83 Cl2 N7 O [ C38 H83 Cl2 N7 O, overall=23.81, db=0.00, mfg=47.62 ] C38 H83 Cl2 N7 O + 723.6064 13.733999 23.81 (746.595, 37739.19)(724.6109, 1564.98)(741.6403, 103734.05) FindByMolecularFeature C38 H83 Cl2 N7 O 5
C39 H45 N2 O5 S [ C39 H45 N2 O5 S, overall=42.86, db=0.00, mfg=85.73 ] C39 H45 N2 O5 S - 653.3046 6.9514 42.86 (652.2971, 7271.6)(653.3002, 3110.74)(654.3084, 1407.22) FindByMolecularFeature C39 H45 N2 O5 S 5
C39 H76 Cl O3 [ C39 H76 Cl O3, overall=23.80, db=0.00, mfg=47.60 ] C39 H76 Cl O3 - 627.5496 0.89280003 23.8 (626.5423, 9841.26)(627.5351, 7362.0)(628.533, 8510.02)(672.5464, 2240.0)(608.5305, 4766.68)(609.5388, 2186.4)(610.5139, 3927.8) FindByMolecularFeature C39 H76 Cl O3 5
C4 H N2 O S [ C4 H N2 O S, overall=29.03, db=0.00, mfg=58.06 ] C4 H N2 O S + 124.9789 0.8368 29.03 (125.9862, 82284.46)(126.9898, 2899.06) FindByMolecularFeature C4 H N2 O S 5
C4 H3 N2 O3 [ C4 H3 N2 O3, overall=20.39, db=0.00, mfg=40.78 ] C4 H3 N2 O3 + 127.0122 0.9066 20.39 (110.009, 202407.84)(111.01, 32749.26)(128.0196, 10486.61)(145.0493, 12774.15)(272.0594, 9267.42)(255.028, 2235.05) FindByMolecularFeature C4 H3 N2 O3 5
C4 H6 Cl2 N4 O2 S4 [ C4 H6 Cl2 N4 O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C4 H6 Cl2 N4 O2 S4 + 339.8719 0.8862001 23.81 (362.8643, 2987.65)(680.751, 9309.81) FindByMolecularFeature C4 H6 Cl2 N4 O2 S4 5
C40 H38 N5 O3 [ C40 H38 N5 O3, overall=32.83, db=0.00, mfg=65.66 ] C40 H38 N5 O3 + 636.2981 12.9132 32.83 (659.2885, 2221.2)(637.3059, 1985.77)(654.3309, 5019.66)(655.3366, 2436.71) FindByMolecularFeature C40 H38 N5 O3 5
C41 H43 N19 S [ C41 H43 N19 S, overall=47.66, db=0.00, mfg=95.31 ] C41 H43 N19 S + 833.3668 6.9658 47.66 (834.3741, 20360.38)(835.3762, 10214.4)(836.3779, 4075.79) FindByMolecularFeature C41 H43 N19 S 5
C42 H59 N O14 S [ C42 H59 N O14 S, overall=48.71, db=0.00, mfg=97.42 ] C42 H59 N O14 S - 833.3662 6.9594 48.71 (832.3589, 12988.67)(833.3616, 6089.37)(834.3623, 2557.94)(835.3665, 263.47) FindByMolecularFeature C42 H59 N O14 S 5
C43 H74 [ C43 H74, overall=21.55, db=0.00, mfg=43.09 ] C43 H74 - 590.5778 0.89280003 21.55 (1180.1527, 2054.61)(1181.1508, 2287.15)(1182.1534, 2327.95)(589.5701, 11702.19) FindByMolecularFeature C43 H74 5
C45 H61 N17 O3 [ C45 H61 N17 O3, overall=49.05, db=0.00, mfg=98.09 ] C45 H61 N17 O3 + 887.5141 9.892799 49.05 (888.5214, 25612.33)(889.5246, 14171.12)(890.5276, 4169.77) FindByMolecularFeature C45 H61 N17 O3 5
C45 H66 N13 O [ C45 H66 N13 O, overall=32.90, db=0.00, mfg=65.80 ] C45 H66 N13 O + 804.5519 10.6148 32.9 (827.5403, 1724.04)(805.559, 36019.11)(806.5624, 18958.07) FindByMolecularFeature C45 H66 N13 O 5
C45 H82 O2 S2 -13.428999 [ C45 H82 O2 S2, overall=37.57, db=0.00, mfg=75.15 ] C45 H82 O2 S2 -13.428999 - 718.5768 13.428999 37.57 (717.5677, 947.66)(763.575, 1694.76)(764.5763, 1137.42)(765.5768, 738.67) FindByMolecularFeature C45 H82 O2 S2 5
C46 H36 Cl N6 O9 [ C46 H36 Cl N6 O9, overall=36.44, db=0.00, mfg=72.87 ] C46 H36 Cl N6 O9 + 851.2231 14.512201 36.44 (852.2304, 2267.7)(853.2335, 1523.39)(854.2306, 1593.83) FindByMolecularFeature C46 H36 Cl N6 O9 5
C47 H70 N10 O8 S2 [ C47 H70 N10 O8 S2, overall=49.67, db=0.00, mfg=99.34 ] C47 H70 N10 O8 S2 - 966.4811 8.3372 49.67 (965.4738, 75773.74)(966.4772, 41880.86)(967.4771, 19343.85)(968.4778, 6620.79)(969.4792, 1926.98) FindByMolecularFeature C47 H70 N10 O8 S2 5
C48 H57 N7 S2 [ C48 H57 N7 S2, overall=23.81, db=0.00, mfg=47.62 ] C48 H57 N7 S2 + 795.4182 0.90080005 23.81 (818.4009, 3962.75)(796.4254, 12339.02)(797.4509, 6734.05)(798.418, 16135.13)(799.4427, 3840.11) FindByMolecularFeature C48 H57 N7 S2 5
C49 H61 Cl N3 O3 [ C49 H61 Cl N3 O3, overall=31.64, db=0.00, mfg=63.28 ] C49 H61 Cl N3 O3 - 774.4397 0.89180005 31.64 (773.4324, 7040.56)(774.4324, 5367.46)(775.4304, 4490.59) FindByMolecularFeature C49 H61 Cl N3 O3 5
C5 Cl3 O S3 [ C5 Cl3 O S3, overall=19.62, db=0.00, mfg=39.24 ] C5 Cl3 O S3 + 276.8144 0.8956 19.62 (576.6219, 3974.1)(294.8492, 3658.67)(554.6404, 4344.62) FindByMolecularFeature C5 Cl3 O S3 5
C5 H Cl3 N O4 S3 [ C5 H Cl3 N O4 S3, overall=21.34, db=0.00, mfg=42.68 ] C5 H Cl3 N O4 S3 + 339.8141 0.8934 21.34 (322.8113, 26758.83)(340.8177, 5234.8) FindByMolecularFeature C5 H Cl3 N O4 S3 5
C50 H70 Cl3 O S4 [ C50 H70 Cl3 O S4, overall=35.55, db=0.00, mfg=71.10 ] C50 H70 Cl3 O S4 - 919.3343 0.89039993 35.55 (918.327, 4377.92)(919.3304, 3371.83)(920.3284, 4229.63)(921.337, 2135.14)(922.3268, 3818.33)(923.3398, 1780.6)(924.3248, 3420.46)(964.337, 2032.79)(965.3474, 1715.9)(966.3159, 3003.49)(967.3441, 1897.35) FindByMolecularFeature C50 H70 Cl3 O S4 5
C50 H86 N4 S2 [ C50 H86 N4 S2, overall=39.79, db=0.00, mfg=79.57 ] C50 H86 N4 S2 - 806.6293 13.427401 39.79 (805.6223, 3995.08)(806.6247, 3116.91)(807.6245, 1417.26) FindByMolecularFeature C50 H86 N4 S2 5
C6 H14 O3 [ C6 H14 O3, overall=23.79, db=0.00, mfg=47.59 ] C6 H14 O3 + 134.0944 3.8966 23.79 (135.1015, 5081.78)(152.1283, 7130.1) FindByMolecularFeature C6 H14 O3 5
C6 H14 O4 [ C6 H14 O4, overall=49.15, db=0.00, mfg=98.30 ] C6 H14 O4 + 150.0897 2.9958 49.15 (133.0858, 14549.22)(134.0899, 1441.16)(173.079, 187605.61)(174.0823, 14887.11)(175.0847, 2178.46)(151.097, 210319.08)(152.1004, 15745.19)(153.1015, 2839.02)(168.1235, 145911.9)(169.1271, 11379.42)(170.1288, 2463.44) FindByMolecularFeature C6 H14 O4 5
C7 H Cl S5 [ C7 H Cl S5, overall=41.02, db=0.00, mfg=82.03 ] C7 H Cl S5 - 279.8365 0.8852 41.02 (278.8293, 72189.56)(279.8364, 890.53)(280.8264, 31000.81)(324.8366, 952.13) FindByMolecularFeature C7 H Cl S5 5
C7 H12 N7 [ C7 H12 N7, overall=42.07, db=0.00, mfg=84.14 ] C7 H12 N7 + 194.1157 3.7436001 42.07 (195.1232, 26762.58)(196.1254, 3430.09)(212.1496, 4446.27) FindByMolecularFeature C7 H12 N7 5
C8 H Cl3 S5 [ C8 H Cl3 S5, overall=23.78, db=0.00, mfg=47.56 ] C8 H Cl3 S5 + 361.7748 0.8934 23.78 (384.7641, 18566.96)(746.537, 3479.11) FindByMolecularFeature C8 H Cl3 S5 5
C8 H16 Cl N9 O [ C8 H16 Cl N9 O, overall=23.77, db=0.00, mfg=47.53 ] C8 H16 Cl N9 O + 289.117 1.0106 23.77 (290.1253, 5400.49)(291.1228, 2740.06)(307.1503, 8722.61) FindByMolecularFeature C8 H16 Cl N9 O 5
C8 H19 N4 O4 S [ C8 H19 N4 O4 S, overall=23.80, db=0.00, mfg=47.60 ] C8 H19 N4 O4 S + 267.1122 1.3954 23.8 (268.1199, 5893.94)(285.146, 10035.7)(286.1419, 4234.07) FindByMolecularFeature C8 H19 N4 O4 S 5
C8 H2 N O8 S [ C8 H2 N O8 S, overall=35.06, db=0.00, mfg=70.12 ] C8 H2 N O8 S + 271.9494 0.879 35.06 (294.9388, 55302.59)(295.943, 2632.23)(566.8864, 9845.89) FindByMolecularFeature C8 H2 N O8 S 5
C8 H4 Cl2 N2 O S [ C8 H4 Cl2 N2 O S, overall=23.79, db=0.00, mfg=47.59 ] C8 H4 Cl2 N2 O S + 245.941 0.8738001 23.79 (228.9335, 7727.65)(514.8741, 5002.15)(246.9495, 9760.32) FindByMolecularFeature C8 H4 Cl2 N2 O S 5
C8 H4 O6 S [ C8 H4 O6 S, overall=33.76, db=0.00, mfg=67.51 ] C8 H4 O6 S - 227.9732 0.84 33.76 (226.9654, 14897.43)(227.9677, 2480.5)(272.966, 6045.11) FindByMolecularFeature C8 H4 O6 S 5
C8 H9 N [ C8 H9 N, overall=39.31, db=0.00, mfg=78.62 ] C8 H9 N + 119.0733 3.425 39.31 (120.0806, 40707.66)(121.0827, 5594.59) FindByMolecularFeature C8 H9 N 5
C9 H14 N O3 [ C9 H14 N O3, overall=22.06, db=0.00, mfg=44.12 ] C9 H14 N O3 + 184.0964 1.4279999 22.06 (391.1828, 3392.46)(185.1038, 10935.51)(186.1043, 1451.85)(187.108, 3674.25) FindByMolecularFeature C9 H14 N O3 5
C9 H15 N O4 [ C9 H15 N O4, overall=33.96, db=0.00, mfg=67.92 ] C9 H15 N O4 + 201.1014 1.3568 33.96 (202.1088, 5583.96)(219.1346, 7821.61)(220.1305, 1321.31) FindByMolecularFeature C9 H15 N O4 5
C9 H15 N8 [ C9 H15 N8, overall=42.35, db=0.00, mfg=84.70 ] C9 H15 N8 + 235.143 1.393 42.35 (258.1336, 4936.02)(236.1495, 15693.88)(237.1518, 2472.97) FindByMolecularFeature C9 H15 N8 5
C9 H19 N5 O S [ C9 H19 N5 O S, overall=23.66, db=0.00, mfg=47.33 ] C9 H19 N5 O S + 245.1302 1.6229999 23.66 (228.128, 6242.54)(268.1118, 3672.35)(269.1166, 1568.59)(270.0996, 3819.07)(246.1348, 6606.31)(247.1331, 2614.73)(248.122, 2435.21) FindByMolecularFeature C9 H19 N5 O S 5
C9 H3 Cl3 N4 S2 [ C9 H3 Cl3 N4 S2, overall=23.80, db=0.00, mfg=47.61 ] C9 H3 Cl3 N4 S2 + 335.892 0.8844 23.8 (358.8808, 20165.17)(694.7663, 5866.67)(672.7803, 5975.19) FindByMolecularFeature C9 H3 Cl3 N4 S2 5
Calanolide A -7.5126 Calanolide A [ C22 H26 O5, overall=73.79, db=73.79, CAS ID=142632-32-4, KEGG ID=C09147, METLIN ID=67465 ] 142632-32-4 Calanolide A -7.5126 - 370.1801 7.5126 73.79 C09147 (369.1728, 8260.31)(370.1754, 1946.05) FindByMolecularFeature C22 H26 O5 5
carisoprodol +3.1360002 carisoprodol [ C12 H24 N2 O4, overall=82.53, db=82.53, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ] 78-44-4 carisoprodol +3.1360002 + 260.174 3.1360002 82.53 C07927 (283.1637, 3710.54)(261.1813, 15569.59)(262.185, 2677.37) FindByMolecularFeature C12 H24 N2 O4 5
Cartilagineal Cartilagineal [ C10 H11 Cl3 O, overall=57.90, db=57.90, CAS ID=53915-35-8, KEGG ID=C17102, METLIN ID=71561 ] 53915-35-8 Cartilagineal - 297.9931 3.1931999 57.9 C17102 (296.9858, 7243.16)(297.9881, 1063.04) FindByMolecularFeature C10 H11 Cl3 O 5
CAY10464 CAY10464 [ C15 H12 Cl2 O, overall=48.93, db=48.93, CAS ID=688348-37-0, METLIN ID=44936 ] 688348-37-0 CAY10464 + 278.0244 0.83640003 48.93 (279.0317, 14688.1)(280.0327, 4790.27)(281.03, 5794.79) FindByMolecularFeature C15 H12 Cl2 O 5
CAY10594 -6.8641996 CAY10594 [ C26 H28 N4 O2, overall=76.72, db=76.72, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -6.8641996 - 488.2427 6.8641996 76.72 (487.2354, 8198.29)(488.2395, 2153.76) FindByMolecularFeature C26 H28 N4 O2 5
CAY10625 CAY10625 [ C25 H26 N4 O4, overall=76.98, db=76.98, CAS ID=137346-42-0, METLIN ID=45600 ] 137346-42-0 CAY10625 - 446.1959 6.783 76.98 (445.1887, 5790.02)(446.1918, 1276.21) FindByMolecularFeature C25 H26 N4 O4 5
Cer(d18:1/24:0) Cer(d18:1/24:0) [ C42 H83 N O3, overall=46.25, db=46.25, Lipid ID=LMSP02010012, METLIN ID=83712, HMP ID=HMDB04956 ] Cer(d18:1/24:0) - 649.6417 0.8844 46.25 (648.6342, 5652.5)(649.6337, 1434.45)(650.6315, 4449.92)(651.6317, 862.25)(652.6261, 2121.43) FindByMolecularFeature C42 H83 N O3 5 HMDB04956 LMSP02010012
CGP 28014 CGP 28014 [ C12 H19 N3 O, overall=41.84, db=41.84, CAS ID=111757-17-6, KEGG ID=C15477, METLIN ID=70935 ] 111757-17-6 CGP 28014 - 221.1541 13.7204 41.84 C15477 (441.3015, 2408.95)(442.3059, 894.46)(220.1467, 3558.07) FindByMolecularFeature C12 H19 N3 O 5
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside Chalconaringenin 2'-O-glucoside 4'-O-gentobioside [ C33 H42 O20, overall=50.14, db=50.14, Lipid ID=LMPK12120255, METLIN ID=52059 ] Chalconaringenin 2'-O-glucoside 4'-O-gentobioside - 758.2213 6.9591994 50.14 (757.2159, 2646.03)(758.2172, 1411.63)(759.2197, 900.35)(739.2089, 765.01) FindByMolecularFeature C33 H42 O20 5 LMPK12120255
Chavicol Chavicol [ C9 H10 O, overall=82.41, db=82.41, CAS ID=501-92-8, KEGG ID=C16930, METLIN ID=71442 ] 501-92-8 Chavicol + 117.0467 10.1284 82.41 C16930 (135.0807, 9447.58)(136.0843, 1315.04)(252.1242, 1800.5) FindByMolecularFeature C9 H10 O 5
Chenodeoxycholic acid 3-sulfate -7.6351995 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=93.62, db=93.62, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -7.6351995 - 472.2479 7.6351995 93.62 (471.2406, 147525.31)(472.2438, 39733.81)(473.2428, 10818.0)(474.244, 2194.75) FindByMolecularFeature C24 H40 O7 S 5 LMST05020024
Chenodeoxycholic acid 3-sulfate -8.2518 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=96.51, db=96.51, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -8.2518 - 472.2478 8.2518 96.51 (943.4909, 10032.13)(944.4936, 5336.91)(945.4912, 2595.74)(946.4975, 763.42)(471.2412, 340440.78)(472.2441, 90737.91)(473.2429, 25459.69)(474.2434, 5245.79)(475.2491, 1079.14) FindByMolecularFeature C24 H40 O7 S 5 LMST05020024
Chlorhexidine -3.395 Chlorhexidine [ C22 H30 Cl2 N10, overall=59.59, db=59.59, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ] 55-56-1 Chlorhexidine -3.395 - 504.204 3.395 59.59 C06902 (503.197, 20313.28)(504.2005, 4680.04)(505.2025, 1270.25) FindByMolecularFeature C22 H30 Cl2 N10 5
Chlormadinone acetate Chlormadinone acetate [ C23 H29 Cl O4, overall=78.61, db=78.61, CAS ID=302-22-7, KEGG ID=C12729, METLIN ID=69476 ] 302-22-7 Chlormadinone acetate - 450.1794 10.2657995 78.61 C12729 (449.172, 4219.68)(450.1748, 1202.82)(451.1699, 1602.3) FindByMolecularFeature C23 H29 Cl O4 5
Cholic acid glucuronide Cholic acid glucuronide [ C30 H48 O11, overall=48.16, db=48.16, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide + 606.3044 7.4087996 48.16 (607.3117, 5885.77)(608.3151, 3578.32) FindByMolecularFeature C30 H48 O11 5 LMST05010044
Cholic acid glucuronide +7.9916 Cholic acid glucuronide [ C30 H48 O11, overall=49.46, db=49.46, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +7.9916 + 606.3051 7.9916 49.46 (607.3124, 14812.16)(608.3165, 6171.03) FindByMolecularFeature C30 H48 O11 5 LMST05010044
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +3.3737998 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=28.73, db=28.73, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +3.3737998 + 184.0743 3.3737998 28.73 C11456 (185.0815, 12321.52)(186.0842, 1862.85)(187.0725, 5222.35)(202.1084, 2445.95)(369.1601, 1895.13) FindByMolecularFeature C9 H12 O4 5
cis-Caryophyllene +10.214001 cis-Caryophyllene [ C14 H22, overall=85.03, db=85.03, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.214001 + 190.1727 10.214001 85.03 (191.1801, 33409.34)(192.1833, 5525.32)(208.2068, 2318.32) FindByMolecularFeature C14 H22 5
Corynoline Corynoline [ C21 H21 N O5, overall=80.06, db=80.06, CAS ID=18797-79-0, METLIN ID=73576 ] 18797-79-0 Corynoline + 384.1688 4.6898 80.06 (385.176, 9618.9)(386.1793, 3315.42)(387.1833, 1280.63) FindByMolecularFeature C21 H21 N O5 5
Cryptophorine Cryptophorine [ C17 H27 N O, overall=81.70, db=81.70, CAS ID=56022-14-1, KEGG ID=C10139, METLIN ID=68146 ] 56022-14-1 Cryptophorine + 283.1902 3.9773998 81.7 C10139 (284.1974, 28254.72)(285.2016, 5751.01) FindByMolecularFeature C17 H27 N O 5
Cyanidin Cyanidin [ C15 H11 O6, overall=65.17, db=65.17, Lipid ID=LMPK12010002, CAS ID=528-58-5, KEGG ID=C05905, METLIN ID=3413, HMP ID=HMDB02708 ] 528-58-5 Cyanidin - 288.0623 1.071 65.17 C05905 (287.055, 8532.3)(288.0582, 1311.19)(289.0575, 2700.45)(347.0758, 914.1) FindByMolecularFeature C15 H11 O6 5 HMDB02708 LMPK12010002
Cys Pro Cys Pro [ C8 H14 N2 O3 S, overall=66.98, db=66.98, METLIN ID=24023 ] Cys Pro + 235.0965 3.8315997 66.98 (236.1038, 43691.36)(237.1113, 6766.9)(238.1078, 975.75) FindByMolecularFeature C8 H14 N2 O3 S 5
d-Dethiobiotin d-Dethiobiotin [ C10 H18 N2 O3, overall=85.26, db=85.26, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ] 533-48-2 d-Dethiobiotin + 214.1324 3.4495997 85.26 C01909 (215.1397, 72283.83)(216.1428, 8712.07) FindByMolecularFeature C10 H18 N2 O3 5 HMDB03581
Debromoaplysiatoxin -9.0436 Debromoaplysiatoxin [ C32 H48 O10, overall=90.18, db=90.18, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -9.0436 - 592.3245 9.0436 90.18 C05148 (591.3172, 30540.29)(592.3204, 13465.21)(593.3239, 2286.7) FindByMolecularFeature C32 H48 O10 5
Delcosine Delcosine [ C24 H39 N O7, overall=60.66, db=60.66, CAS ID=545-56-2, KEGG ID=C08676, METLIN ID=67111 ] 545-56-2 Delcosine - 453.2691 10.599199 60.66 C08676 (452.2619, 6928.57)(453.2654, 1856.74) FindByMolecularFeature C24 H39 N O7 5
Deoxygomisin A -5.8764 Deoxygomisin A [ C23 H28 O6, overall=83.86, db=83.86, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ] 82467-52-5 Deoxygomisin A -5.8764 - 400.1904 5.8764 83.86 C10555 (399.1831, 13368.4)(400.1859, 3191.62)(401.1865, 1273.19) FindByMolecularFeature C23 H28 O6 5
Deoxysappanone B Trimethyl Ether Deoxysappanone B Trimethyl Ether [ C19 H20 O5, overall=81.35, db=81.35, CAS ID=, METLIN ID=43618 ] Deoxysappanone B Trimethyl Ether + 345.1581 4.1036005 81.35 (346.1653, 21266.79)(347.1682, 5955.05)(348.1666, 2065.35) FindByMolecularFeature C19 H20 O5 5
desmethylnortriptyline glucuronide -11.5342 desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.70, db=77.70, CAS ID=, METLIN ID=1613 ] desmethylnortriptyline glucuronide -11.5342 - 425.1835 11.5342 77.7 (424.176, 3585.64)(425.1776, 895.91) FindByMolecularFeature C24 H27 N O6 5
Dexnorfenfluramine Dexnorfenfluramine [ C10 H12 F3 N, overall=80.75, db=80.75, CAS ID=19036-73-8, METLIN ID=1957 ] 19036-73-8 Dexnorfenfluramine + 203.0916 0.97299993 80.75 (186.0896, 1803.1)(204.0989, 43465.89)(205.1003, 4928.56) FindByMolecularFeature C10 H12 F3 N 5
Dextromethorphan Dextromethorphan [ C18 H25 N O, overall=80.07, db=80.07, CAS ID=6700-34-1, KEGG ID=D00848, METLIN ID=1966, HMP ID=HMDB01920 ] 6700-34-1 Dextromethorphan + 293.1747 1.3539999 80.07 D00848 (294.182, 13312.58)(295.1843, 2961.6) FindByMolecularFeature C18 H25 N O 5 HMDB01920
D-Fructuronic acid +0.9292 D-Fructuronic acid [ C6 H10 O7, overall=44.68, db=44.68, CAS ID=13425-76-8, KEGG ID=C00905, METLIN ID=3330 ] 13425-76-8 D-Fructuronic acid +0.9292 + 194.0428 0.9292 44.68 C00905 (217.0321, 3451.98)(212.0757, 4267.67) FindByMolecularFeature C6 H10 O7 5
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) +13.118199 DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C43 H72 O5, overall=81.51, db=81.51, METLIN ID=58789, HMP ID=HMDB07207 ] DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) +13.118199 + 668.5405 13.118199 81.51 (691.5297, 19091.83)(692.5317, 8248.36)(693.5308, 3409.37)(686.5741, 8529.84)(687.5765, 3925.16) FindByMolecularFeature C43 H72 O5 5 HMDB07207
DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0) DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0) [ C43 H70 O5, overall=43.02, db=43.02, METLIN ID=58965, HMP ID=HMDB07460 ] DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0) + 683.5538 14.728201 43.02 (684.5611, 2591.77)(685.5622, 1416.31) FindByMolecularFeature C43 H70 O5 5 HMDB07460
diacylglycerol kinase inhibitor i diacylglycerol kinase inhibitor i [ C27 H26 F N3 O S, overall=94.62, db=94.62, CAS ID=93076-89-2, METLIN ID=4174 ] 93076-89-2 diacylglycerol kinase inhibitor i - 505.1835 4.6784005 94.62 (504.1763, 21414.74)(505.1792, 6782.78)(506.1813, 1438.39) FindByMolecularFeature C27 H26 F N3 O S 5
Dibutyl succinate +5.283 Dibutyl succinate [ C12 H22 O4, overall=67.77, db=67.77, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate +5.283 + 230.1523 5.283 67.77 C19143 (213.1491, 6726.45)(214.1516, 1517.15)(253.1417, 9130.51)(254.1452, 2151.0)(231.1597, 4235.33)(232.1571, 1358.62) FindByMolecularFeature C12 H22 O4 5
Dichloromethane Dichloromethane [ C H2 Cl2, overall=42.52, db=42.52, CAS ID=75-09-2, KEGG ID=C02271, METLIN ID=65743 ] 75-09-2 Dichloromethane + 101.963 0.8356 42.52 C02271 (84.9598, 40491.79)(102.9695, 4678.98) FindByMolecularFeature C H2 Cl2 5
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=83.21, db=83.21, KEGG ID=C04587, METLIN ID=66217 ] Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate + 221.127 1.2823999 83.21 C04587 (204.1236, 4997.67)(222.1342, 55309.16)(223.1359, 5602.99)(224.1302, 2965.45) FindByMolecularFeature C9 H16 O5 5
Diethylene glycol +10.250601 Diethylene glycol [ C4 H10 O3, overall=47.58, db=47.58, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +10.250601 + 106.0629 10.250601 47.58 C14689 (89.0598, 2242.11)(107.0702, 24714.49) FindByMolecularFeature C4 H10 O3 5
Dihydroartemisinin +5.1182 Dihydroartemisinin [ C15 H24 O5, overall=85.20, db=85.20, CAS ID=71939-50-9, METLIN ID=1119 ] 71939-50-9 Dihydroartemisinin +5.1182 + 301.1888 5.1182 85.2 (302.1961, 14328.77)(303.2002, 2368.27) FindByMolecularFeature C15 H24 O5 5
Dihydroxycarteolol M1 -5.4038 Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=79.43, db=79.43, CAS ID=, METLIN ID=1555 ] Dihydroxycarteolol M1 -5.4038 - 324.1671 5.4038 79.43 (323.16, 6976.66)(324.1631, 1429.99)(305.1504, 942.71) FindByMolecularFeature C16 H24 N2 O5 5
Dihydroxycarteolol M1 -5.8457994 Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=90.42, db=90.42, CAS ID=, METLIN ID=1555 ] Dihydroxycarteolol M1 -5.8457994 - 324.1675 5.8457994 90.42 (323.1602, 11600.47)(324.1627, 1934.59)(325.1707, 592.76) FindByMolecularFeature C16 H24 N2 O5 5
Dihydroxycarteolol M2 +4.1610003 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=98.56, db=98.56, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +4.1610003 + 324.1688 4.1610003 98.56 (325.176, 92764.41)(326.1796, 17985.05)(327.1845, 2929.43) FindByMolecularFeature C16 H24 N2 O5 5
Dihydroxycarteolol M2 +4.2454004 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=95.36, db=95.36, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +4.2454004 + 324.1688 4.2454004 95.36 (347.1601, 1359.78)(325.177, 477799.84)(326.1796, 95026.39)(327.1827, 14322.6)(328.1816, 2884.66) FindByMolecularFeature C16 H24 N2 O5 5
Dihydroxycarteolol M2 +4.6664 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=98.08, db=98.08, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +4.6664 + 324.1689 4.6664 98.08 (325.1762, 155210.58)(326.1795, 28568.96)(327.1853, 5190.39) FindByMolecularFeature C16 H24 N2 O5 5
Dihydroxymelphalan +3.58 Dihydroxymelphalan [ C13 H20 N2 O4, overall=96.87, db=96.87, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +3.58 + 268.1431 3.58 96.87 (291.1328, 1569.67)(269.1505, 271989.7)(270.1534, 41041.87)(271.153, 6911.27)(272.155, 1157.15) FindByMolecularFeature C13 H20 N2 O4 5
Dihydrozeatin riboside +1.4022 Dihydrozeatin riboside [ C15 H23 N5 O5, overall=80.65, db=80.65, CAS ID=, KEGG ID=C16447, METLIN ID=64078 ] Dihydrozeatin riboside +1.4022 + 353.1701 1.4022 80.65 C16447 (336.1652, 15269.1)(337.1665, 3394.79)(338.1606, 1783.11)(354.1774, 15841.67)(355.1796, 3610.65) FindByMolecularFeature C15 H23 N5 O5 5
Dinoflagellate luciferin Dinoflagellate luciferin [ C33 H40 N4 O6, overall=68.68, db=68.68, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin + 588.2958 6.9138002 68.68 C19704 (589.303, 41702.42)(590.3059, 18431.31) FindByMolecularFeature C33 H40 N4 O6 5
DL-3-amino-isobutanoic acid DL-3-amino-isobutanoic acid [ C4 H9 N O2, overall=87.88, db=87.88, Lipid ID=LMFA01100054, CAS ID=144-90-1, KEGG ID=C05145, METLIN ID=480 ] 144-90-1 DL-3-amino-isobutanoic acid + 103.0633 0.96900004 87.88 C05145 (229.117, 2681.48)(104.0705, 36561.47)(105.0735, 1864.62) FindByMolecularFeature C4 H9 N O2 5 LMFA01100054
DMXB-A DMXB-A [ C19 H20 N2 O2, overall=66.32, db=66.32, KEGG ID=C19905, METLIN ID=73425 ] DMXB-A + 308.1507 4.3389997 66.32 C19905 (331.1383, 1943.79)(309.1579, 843322.2)(310.1612, 71281.49)(311.1643, 1982.63) FindByMolecularFeature C19 H20 N2 O2 5
Docosahexaenoyl Serotonin Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=55.35, db=55.35, CAS ID=283601-58-1, METLIN ID=62951 ] 283601-58-1 Docosahexaenoyl Serotonin + 491.2779 6.2559996 55.35 (509.3118, 91918.52)(510.315, 17073.54)(1000.587, 4674.02)(1001.5895, 2449.32) FindByMolecularFeature C32 H42 N2 O2 5
Doisynoestrol -9.878401 Doisynoestrol [ C19 H22 O3, overall=71.86, db=71.86, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -9.878401 - 298.1596 9.878401 71.86 C15453 (297.1524, 12824.58)(298.1555, 2474.73)(299.1524, 818.2) FindByMolecularFeature C19 H22 O3 5
D-Phenyllactic acid -5.2626 D-Phenyllactic acid [ C9 H10 O3, overall=87.17, db=87.17, METLIN ID=5547, HMP ID=HMDB00563 ] D-Phenyllactic acid -5.2626 - 166.0628 5.2626 87.17 (377.1232, 1578.37)(165.0556, 26675.99)(166.0592, 2884.76) FindByMolecularFeature C9 H10 O3 5 HMDB00563
Dracorubin Dracorubin [ C32 H24 O5, overall=69.20, db=69.20, CAS ID=6219-63-2, KEGG ID=C09726, METLIN ID=67910 ] 6219-63-2 Dracorubin + 505.1849 4.6912 69.2 C09726 (506.1921, 31986.66)(507.1956, 9417.54)(508.1961, 1944.87) FindByMolecularFeature C32 H24 O5 5
Dubinidine Dubinidine [ C15 H17 N O4, overall=78.61, db=78.61, CAS ID=22964-77-8, KEGG ID=C10662, METLIN ID=68474 ] 22964-77-8 Dubinidine + 275.1125 1.0226 78.61 C10662 (258.1101, 4719.46)(298.1016, 4277.06)(276.1196, 59970.86)(277.1333, 10592.76)(278.1273, 1604.3) FindByMolecularFeature C15 H17 N O4 5
D-Xylulose +1.0436001 D-Xylulose [ C5 H10 O5, overall=85.63, db=85.63, CAS ID=551-84-8, KEGG ID=C00310, METLIN ID=63099 ] 551-84-8 D-Xylulose +1.0436001 + 172.0352 1.0436001 85.63 C00310 (173.0425, 111587.1)(174.046, 7734.82) FindByMolecularFeature C5 H10 O5 5
Epigallocatechin -4.5306 Epigallocatechin [ C15 H14 O7, overall=72.43, db=72.43, CAS ID=970-74-1, METLIN ID=44010 ] 970-74-1 Epigallocatechin -4.5306 - 306.0769 4.5306 72.43 (305.0696, 282713.7)(306.0726, 40804.41)(307.0694, 15881.75)(308.0728, 1821.73) FindByMolecularFeature C15 H14 O7 5
epi-Tulipinolide diepoxide +0.937 epi-Tulipinolide diepoxide [ C17 H22 O6, overall=69.55, db=69.55, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ] 39815-40-2 epi-Tulipinolide diepoxide +0.937 + 322.1376 0.937 69.55 C09568 (323.1458, 380316.12)(324.1484, 54837.63)(325.1497, 10981.93) FindByMolecularFeature C17 H22 O6 5
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=82.40, db=82.40, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate + 436.1863 10.2504 82.4 C15382 (437.1934, 25892.01)(438.1969, 6570.49) FindByMolecularFeature C24 H30 O6 5
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.632 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=74.60, db=74.60, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.632 + 436.1867 10.632 74.6 C15382 (437.194, 8513.66)(438.1969, 2794.18) FindByMolecularFeature C24 H30 O6 5
Ethadione Ethadione [ C7 H11 N O3, overall=55.08, db=55.08, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione + 157.0747 3.6528 55.08 C17724 (140.0709, 2128.28)(180.0645, 1594.91)(158.0818, 7273.07)(159.0806, 1524.58)(332.182, 6000.37) FindByMolecularFeature C7 H11 N O3 5
Ethadione +1.1924 Ethadione [ C7 H11 N O3, overall=51.91, db=51.91, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione +1.1924 + 157.0753 1.1924 51.91 C17724 (158.0831, 4795.36)(175.1091, 23472.67)(176.105, 5917.03) FindByMolecularFeature C7 H11 N O3 5
Eugenyl Benzoate Eugenyl Benzoate [ C17 H16 O3, overall=67.26, db=67.26, CAS ID=531-26-0, METLIN ID=44605 ] 531-26-0 Eugenyl Benzoate + 268.1067 3.604 67.26 (291.0963, 6678.24)(269.114, 19349.91)(270.1274, 4079.34)(286.1425, 3617.95) FindByMolecularFeature C17 H16 O3 5
Evadol Evadol [ C16 H19 N O3, overall=85.14, db=85.14, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol + 273.1372 7.4936 85.14 C15360 (296.1265, 7606.87)(297.1309, 2394.57)(274.1441, 61474.52)(275.1477, 11823.65) FindByMolecularFeature C16 H19 N O3 5
Famciclovir +1.3957999 Famciclovir [ C14 H19 N5 O4, overall=82.22, db=82.22, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ] 104227-87-4 Famciclovir +1.3957999 + 321.1429 1.3957999 82.22 C06993 (322.1504, 34689.28)(323.1537, 6456.28)(324.1614, 2948.1) FindByMolecularFeature C14 H19 N5 O4 5
Fampridine Fampridine [ C5 H6 N2, overall=99.23, db=99.23, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 Fampridine + 94.0531 0.85319996 99.23 C13728 (95.0605, 61905.38)(96.0637, 3962.23)(112.0871, 642659.7)(113.09, 44662.95)(114.0915, 565.41) FindByMolecularFeature C5 H6 N2 5
Farnesyl Thiosalicylic Acid Amide Farnesyl Thiosalicylic Acid Amide [ C22 H31 N O S, overall=70.42, db=70.42, CAS ID=1092521-74-8, METLIN ID=44840 ] 1092521-74-8 Farnesyl Thiosalicylic Acid Amide + 379.1932 6.0439997 70.42 (380.2012, 7881.79)(381.2039, 2233.52) FindByMolecularFeature C22 H31 N O S 5
Felbamate monocarboxylate Felbamate monocarboxylate [ C10 H11 N O4, overall=79.58, db=79.58, CAS ID=139262-66-1, KEGG ID=C16591, METLIN ID=2658 ] 139262-66-1 Felbamate monocarboxylate - 255.0738 3.8818002 79.58 C16591 (254.0666, 7675.33)(255.0706, 1316.32) FindByMolecularFeature C10 H11 N O4 5
Fenoxycarb -5.6638002 Fenoxycarb [ C17 H19 N O4, overall=83.89, db=83.89, CAS ID=72490-01-8, KEGG ID=C11078, METLIN ID=68821 ] 72490-01-8 Fenoxycarb -5.6638002 - 301.1307 5.6638002 83.89 C11078 (300.1234, 9457.02)(301.1274, 1767.51) FindByMolecularFeature C17 H19 N O4 5
Fibrin Fibrin [ C5 H11 N3 O2, overall=95.06, db=95.06, CAS ID=9001-31-4, KEGG ID=C00290, METLIN ID=65513 ] 9001-31-4 Fibrin + 145.0855 1.3906 95.06 C00290 (146.0928, 71791.64)(147.0959, 4897.14)(148.0973, 2496.45) FindByMolecularFeature C5 H11 N3 O2 5
Filicin Filicin [ C36 H44 O12, overall=62.69, db=62.69, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ] 4482-83-1 Filicin + 668.2869 6.9731994 62.69 C10693 (669.2942, 5363.32)(670.2958, 2687.15)(671.2854, 1767.85) FindByMolecularFeature C36 H44 O12 5
Fluopicolide Fluopicolide [ C14 H8 Cl3 F3 N2 O, overall=41.70, db=41.70, CAS ID=239110-15-7, KEGG ID=C18464, METLIN ID=72270 ] 239110-15-7 Fluopicolide - 427.9737 8.3132 41.7 C18464 (426.9664, 11082.15)(427.97, 1103.31) FindByMolecularFeature C14 H8 Cl3 F3 N2 O 5
Gabaculine +1.3984 Gabaculine [ C7 H9 N O2, overall=37.80, db=37.80, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +1.3984 + 139.064 1.3984 37.8 C12110 (157.0976, 7776.35)(158.0928, 2676.21)(296.1632, 4440.69)(279.1428, 1692.61) FindByMolecularFeature C7 H9 N O2 5
GalNAc?1-4GlcNAc?-Sp GalNAc?1-4GlcNAc?-Sp [ C18 H31 N5 O11, overall=77.37, db=77.37, CAS ID=, METLIN ID=3608 ] GalNAc?1-4GlcNAc?-Sp + 493.2026 3.3129997 77.37 (494.2099, 14520.25)(495.2139, 3658.79)(496.2092, 1989.33) FindByMolecularFeature C18 H31 N5 O11 5
Gentian violet Gentian violet [ C25 H30 N3, overall=68.43, db=68.43, CAS ID=548-62-9, METLIN ID=4055 ] 548-62-9 Gentian violet + 354.2079 5.5598 68.43 (355.2151, 15565.26)(356.2186, 2173.1)(372.2423, 403382.56)(373.2445, 42773.31)(374.2479, 1462.63)(726.4488, 5905.89)(727.4529, 2110.69)(709.4229, 1443.71) FindByMolecularFeature C25 H30 N3 5
Gibberellin A29 Gibberellin A29 [ C19 H24 O6, overall=80.93, db=80.93, KEGG ID=C06096, METLIN ID=41221 ] Gibberellin A29 + 370.1384 3.4552002 80.93 C06096 (371.1455, 19951.66)(372.1499, 4378.95) FindByMolecularFeature C19 H24 O6 5
Gln Pro Pro +4.5526 Gln Pro Pro [ C15 H24 N4 O5, overall=76.96, db=76.96, METLIN ID=20374 ] Gln Pro Pro +4.5526 + 340.173 4.5526 76.96 (363.1664, 1314.4)(341.1785, 2041.2)(358.2067, 15809.09)(359.2098, 2821.48) FindByMolecularFeature C15 H24 N4 O5 5
Glu Pro Pro Glu Pro Pro [ C15 H23 N3 O6, overall=79.13, db=79.13, METLIN ID=17828 ] Glu Pro Pro + 341.1591 3.1571999 79.13 (364.1496, 3778.6)(365.1528, 1608.22)(342.1661, 21744.01)(343.1713, 4265.53) FindByMolecularFeature C15 H23 N3 O6 5
Glucuronolactone Glucuronolactone [ C6 H8 O6, overall=46.35, db=46.35, CAS ID=32449-92-6, KEGG ID=C02670, METLIN ID=44759 ] 32449-92-6 Glucuronolactone + 176.0331 1.7004 46.35 C02670 (159.0287, 2229.78)(199.0218, 5401.97)(177.0403, 2895.3)(194.0676, 5261.89) FindByMolecularFeature C6 H8 O6 5
Gly His Val Gly His Val [ C13 H21 N5 O4, overall=77.65, db=77.65, METLIN ID=23090 ] Gly His Val + 333.1428 1.3255999 77.65 (334.1501, 37667.05)(335.1534, 6463.24) FindByMolecularFeature C13 H21 N5 O4 5
Gly Phe +3.112 Gly Phe [ C11 H14 N2 O3, overall=64.90, db=64.90, METLIN ID=23966 ] Gly Phe +3.112 + 239.1251 3.112 64.9 (240.135, 13062.63)(241.1359, 3037.16) FindByMolecularFeature C11 H14 N2 O3 5
Glycyl-L-leucine +1.1238 Glycyl-L-leucine [ C8 H16 N2 O3, overall=97.36, db=97.36, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +1.1238 + 188.1167 1.1238 97.36 C02155 (211.1057, 12133.51)(189.124, 157539.34)(190.1263, 16455.98)(191.127, 2277.18) FindByMolecularFeature C8 H16 N2 O3 5 HMDB00759
Graphinone +6.9438004 Graphinone [ C16 H24 O5, overall=76.86, db=76.86, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone +6.9438004 + 296.1631 6.9438004 76.86 C09674 (615.3151, 104920.4)(616.3187, 38229.65)(617.3209, 21810.5)(297.1707, 28467.72)(298.1757, 4091.66) FindByMolecularFeature C16 H24 O5 5
Graphinone +9.1108 Graphinone [ C16 H24 O5, overall=66.20, db=66.20, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone +9.1108 + 296.163 9.1108 66.2 C09674 (615.315, 31953.2)(616.3178, 12421.18)(617.3303, 32212.64)(618.3332, 11830.95)(297.1708, 36046.7)(298.1754, 3407.77) FindByMolecularFeature C16 H24 O5 5
guanfacine guanfacine [ C9 H9 Cl2 N3 O, overall=46.52, db=46.52, CAS ID=29520-14-7, KEGG ID=C07037, METLIN ID=4060 ] 29520-14-7 guanfacine + 266.9916 0.8366 46.52 C07037 (267.9989, 17916.65)(269.0018, 4488.66)(269.9946, 4009.33) FindByMolecularFeature C9 H9 Cl2 N3 O 5
Guanosine Guanosine [ C10 H13 N5 O5, overall=76.05, db=76.05, CAS ID=118-00-3, KEGG ID=C00387, METLIN ID=87, HMP ID=HMDB00133 ] 118-00-3 Guanosine - 283.0911 2.9776 76.05 C00387 (282.0839, 10695.15)(283.0839, 1669.39) FindByMolecularFeature C10 H13 N5 O5 5 HMDB00133
HC Blue No. 2 HC Blue No. 2 [ C12 H19 N3 O5, overall=75.74, db=75.74, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ] 33229-34-4 HC Blue No. 2 + 285.133 3.04 75.74 C19429 (308.1225, 6462.14)(309.1291, 1385.51)(286.1401, 18283.73)(287.1418, 3774.49)(303.1627, 1611.26) FindByMolecularFeature C12 H19 N3 O5 5
Hecogenin Acetate Hecogenin Acetate [ C29 H44 O5, overall=78.87, db=78.87, CAS ID=915-35-5, METLIN ID=43700 ] 915-35-5 Hecogenin Acetate + 489.345 8.0542 78.87 (490.3523, 21129.66)(491.3552, 6570.31) FindByMolecularFeature C29 H44 O5 5
Iprovalicarb Iprovalicarb [ C18 H28 N2 O3, overall=84.20, db=84.20, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ] 140923-17-7 Iprovalicarb + 320.2104 7.9040003 84.2 C18866 (343.2015, 3982.87)(344.2009, 1160.89)(321.2176, 17320.99)(322.2212, 4360.29)(323.2191, 1513.48) FindByMolecularFeature C18 H28 N2 O3 5
iso-Debromo-laurinterol +4.8442 iso-Debromo-laurinterol [ C15 H20 O, overall=84.50, db=84.50, METLIN ID=53401 ] iso-Debromo-laurinterol +4.8442 + 238.1332 4.8442 84.5 (239.1399, 13333.87)(240.1433, 2009.62) FindByMolecularFeature C15 H20 O 5
Isodomoic acid A Isodomoic acid A [ C15 H21 N O6, overall=79.12, db=79.12, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A + 311.1373 5.9966 79.12 C20027 (334.1261, 4284.15)(312.1445, 21689.89)(313.1493, 4355.74) FindByMolecularFeature C15 H21 N O6 5
Isodomoic acid A +6.092799 Isodomoic acid A [ C15 H21 N O6, overall=77.41, db=77.41, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A +6.092799 + 311.1377 6.092799 77.41 C20027 (334.1262, 4464.92)(312.1445, 22214.49)(313.1495, 4596.14) FindByMolecularFeature C15 H21 N O6 5
Isoferulic acid Isoferulic acid [ C10 H10 O4, overall=82.94, db=82.94, CAS ID=537-73-5, KEGG ID=C10470, METLIN ID=64942 ] 537-73-5 Isoferulic acid + 194.0585 3.6348 82.94 C10470 (217.0481, 6104.67)(195.0657, 44209.13)(196.0691, 6274.12) FindByMolecularFeature C10 H10 O4 5
I-Urobilin +7.2746 I-Urobilin [ C33 H42 N4 O6, overall=92.02, db=92.02, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +7.2746 + 590.3104 7.2746 92.02 C05794 (591.3172, 27956.61)(592.3208, 9896.95)(593.3288, 2746.15) FindByMolecularFeature C33 H42 N4 O6 5 HMDB04160
I-Urobilin -6.3245997 I-Urobilin [ C33 H42 N4 O6, overall=94.38, db=94.38, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin -6.3245997 - 636.3142 6.3245997 94.38 C05794 (635.307, 16782.88)(636.3104, 6010.21)(637.3124, 1454.22) FindByMolecularFeature C33 H42 N4 O6 5 HMDB04160
Juvabione +3.8894 Juvabione [ C16 H26 O3, overall=93.65, db=93.65, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ] 17904-27-7 Juvabione +3.8894 + 288.1689 3.8894 93.65 C09693 (289.1762, 58640.32)(290.1794, 10026.78)(291.1807, 1491.9) FindByMolecularFeature C16 H26 O3 5
Kalihinol A +6.1174 Kalihinol A [ C22 H33 Cl N2 O2, overall=51.52, db=51.52, CAS ID=91294-83-6, KEGG ID=C17004, METLIN ID=71495 ] 91294-83-6 Kalihinol A +6.1174 + 409.2514 6.1174 51.52 C17004 (410.2587, 49618.21)(411.2616, 5861.46) FindByMolecularFeature C22 H33 Cl N2 O2 5
Kanokoside D +6.9484 Kanokoside D [ C27 H44 O16, overall=59.71, db=59.71, KEGG ID=C17431, METLIN ID=71687 ] Kanokoside D +6.9484 + 646.2457 6.9484 59.71 C17431 (647.2529, 16162.35)(648.2575, 7344.51)(649.264, 5621.0) FindByMolecularFeature C27 H44 O16 5
Kni 102 -6.9314003 Kni 102 [ C31 H41 N5 O7, overall=61.89, db=61.89, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 -6.9314003 - 655.3193 6.9314003 61.89 C15654 (654.3132, 6179.89)(655.3141, 2830.6)(656.3259, 3041.88) FindByMolecularFeature C31 H41 N5 O7 5
Lactaroviolin Lactaroviolin [ C15 H14 O, overall=32.78, db=32.78, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ] 85-33-6 Lactaroviolin + 210.1021 1.3964 32.78 C09696 (193.0992, 2097.35)(211.1098, 6185.15)(228.1364, 5644.65) FindByMolecularFeature C15 H14 O 5
Lactaroviolin +11.346201 Lactaroviolin [ C15 H14 O, overall=80.44, db=80.44, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ] 85-33-6 Lactaroviolin +11.346201 + 210.1031 11.346201 80.44 C09696 (211.1107, 13380.43)(212.1149, 1835.41) FindByMolecularFeature C15 H14 O 5
L-Alanine, N-propyl- -1.9511999 L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.47, db=86.47, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- -1.9511999 - 131.0945 1.9511999 86.47 (130.0872, 13045.55)(131.0901, 1152.57) FindByMolecularFeature C6 H13 N O2 5
lambda Isostearic acid -13.719 lambda Isostearic acid [ C18 H36 O2, overall=77.16, db=77.16, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ] 31478-84-9 lambda Isostearic acid -13.719 - 284.2706 13.719 77.16 (613.5383, 1965.48)(283.2634, 5141.84)(284.266, 1248.83) FindByMolecularFeature C18 H36 O2 5 LMFA01020093
L-Arginine phosphate -3.7166 L-Arginine phosphate [ C6 H15 N4 O5 P, overall=63.99, db=63.99, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ] 1189-11-3 L-Arginine phosphate -3.7166 - 254.0789 3.7166 63.99 C05945 (253.0716, 10887.19)(254.0738, 2108.24)(313.0895, 711.93) FindByMolecularFeature C6 H15 N4 O5 P 5
L-Arogenate L-Arogenate [ C10 H13 N O5, overall=45.48, db=45.48, CAS ID=53078-86-7, KEGG ID=C00826, METLIN ID=63566 ] 53078-86-7 L-Arogenate + 227.0803 1.3446 45.48 C00826 (210.0796, 2181.96)(228.0892, 3073.45)(245.1139, 19169.42) FindByMolecularFeature C10 H13 N O5 5
Leu Ala +3.163 Leu Ala [ C9 H18 N2 O3, overall=83.83, db=83.83, CAS ID=, METLIN ID=44685 ] Leu Ala +3.163 + 202.1322 3.163 83.83 (185.129, 14777.02)(186.1283, 2071.81)(203.1397, 39212.05)(204.1421, 4970.76) FindByMolecularFeature C9 H18 N2 O3 5
L-gamma-glutamyl-L-isoleucine +3.1086 L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=71.02, db=71.02, METLIN ID=62019, HMP ID=HMDB11170 ] L-gamma-glutamyl-L-isoleucine +3.1086 + 260.1383 3.1086 71.02 (283.1308, 1307.14)(261.1456, 21438.79)(262.1501, 3866.66) FindByMolecularFeature C11 H20 N2 O5 5 HMDB11170
L-Histidinol L-Histidinol [ C6 H11 N3 O, overall=98.20, db=98.20, CAS ID=, KEGG ID=C00860, METLIN ID=63491 ] L-Histidinol + 141.0905 2.771 98.2 C00860 (142.0978, 292409.88)(143.101, 19263.44)(144.1029, 1817.88)(283.1886, 2234.9) FindByMolecularFeature C6 H11 N3 O 5
L-Homotyrosine +3.1486 L-Homotyrosine [ C10 H13 N O3, overall=80.10, db=80.10, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +3.1486 + 195.0905 3.1486 80.1 C18622 (196.0977, 29039.73)(197.099, 3380.36) FindByMolecularFeature C10 H13 N O3 5
L-isoleucyl-L-proline +3.9452 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=81.07, db=81.07, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +3.9452 + 228.1485 3.9452 81.07 (251.1394, 2292.13)(229.1554, 39599.99)(230.1588, 3700.35) FindByMolecularFeature C11 H20 N2 O3 5 HMDB11174
L-isoleucyl-L-proline -4.0798 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=83.56, db=83.56, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline -4.0798 - 228.1471 4.0798 83.56 (227.1398, 7313.3)(228.143, 1192.25) FindByMolecularFeature C11 H20 N2 O3 5 HMDB11174
Lithocholate 3-O-glucuronide Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=58.79, db=58.79, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ] 75239-91-7 Lithocholate 3-O-glucuronide + 569.3526 6.2748003 58.79 C03033 (570.3598, 278156.22)(571.3624, 58274.3)(572.3629, 4201.95) FindByMolecularFeature C30 H48 O9 5 HMDB02513
Lithocholate 3-O-glucuronide -7.6208 Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=71.51, db=71.51, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ] 75239-91-7 Lithocholate 3-O-glucuronide -7.6208 - 612.3502 7.6208 71.51 C03033 (611.3429, 6724.12)(612.3466, 2565.18) FindByMolecularFeature C30 H48 O9 5 HMDB02513
lithocholic acid sulfate lithocholic acid sulfate [ C24 H40 O6 S, overall=94.23, db=94.23, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate - 516.2744 6.6673994 94.23 (515.2671, 32033.21)(516.2695, 9325.75)(517.2691, 3652.84)(518.2713, 509.34) FindByMolecularFeature C24 H40 O6 S 5 HMDB00907 LMST05020015
lithocholic acid sulfate +5.5806 lithocholic acid sulfate [ C24 H40 O6 S, overall=68.22, db=68.22, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +5.5806 + 473.2838 5.5806 68.22 (474.2911, 34800.53)(475.2939, 6841.9)(476.3012, 1067.78) FindByMolecularFeature C24 H40 O6 S 5 HMDB00907 LMST05020015
lithocholic acid sulfate +5.6906 lithocholic acid sulfate [ C24 H40 O6 S, overall=62.34, db=62.34, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +5.6906 + 473.2838 5.6906 62.34 (474.2916, 149259.06)(475.2957, 30044.17)(476.3014, 3042.38) FindByMolecularFeature C24 H40 O6 S 5 HMDB00907 LMST05020015
Lophophorine +3.5040002 Lophophorine [ C13 H17 N O3, overall=84.45, db=84.45, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +3.5040002 + 252.1482 3.5040002 84.45 C09573 (253.1554, 54139.81)(254.1584, 8717.8) FindByMolecularFeature C13 H17 N O3 5
Lupulone Lupulone [ C26 H38 O4, overall=69.82, db=69.82, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone + 414.2747 9.6916 69.82 C10706 (437.2637, 3588.1)(438.2675, 1438.23)(415.2822, 22394.0)(416.2847, 6050.16) FindByMolecularFeature C26 H38 O4 5
L-Urobilinogen L-Urobilinogen [ C33 H48 N4 O6, overall=69.02, db=69.02, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen + 596.3577 6.505 69.02 C05789 (597.365, 13089.27)(598.3644, 4512.45) FindByMolecularFeature C33 H48 N4 O6 5
Lyngbyatoxin +5.9008 Lyngbyatoxin [ C27 H39 N3 O2, overall=72.72, db=72.72, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ] 70497-14-2 Lyngbyatoxin +5.9008 + 442.266 5.9008 72.72 C15720 (443.2733, 23265.02)(444.2782, 6984.58)(460.2946, 356151.3)(461.2968, 53158.65)(462.2988, 2379.06) FindByMolecularFeature C27 H39 N3 O2 5
Lys Leu Lys Leu [ C12 H25 N3 O3, overall=85.89, db=85.89, METLIN ID=23967 ] Lys Leu + 259.1899 1.0432001 85.89 (260.1972, 13260.96)(261.2004, 2087.22) FindByMolecularFeature C12 H25 N3 O3 5
Lys Lys Met +6.0915995 Lys Lys Met [ C17 H35 N5 O4 S, overall=78.89, db=78.89, METLIN ID=20748 ] Lys Lys Met +6.0915995 + 422.2688 6.0915995 78.89 (423.2761, 140024.95)(424.2786, 17109.01)(425.2722, 3568.49) FindByMolecularFeature C17 H35 N5 O4 S 5
Lys Phe Gln Lys Phe Gln [ C20 H31 N5 O5, overall=33.46, db=33.46, METLIN ID=22733 ] Lys Phe Gln - 421.2351 8.673599 33.46 (420.2282, 2348.52)(421.2343, 896.84)(466.2331, 1819.08)(467.2368, 760.76) FindByMolecularFeature C20 H31 N5 O5 5
Lys Pro +1.1206 Lys Pro [ C11 H21 N3 O3, overall=71.86, db=71.86, METLIN ID=23888 ] Lys Pro +1.1206 + 243.1583 1.1206 71.86 (244.1655, 22618.49)(245.1664, 4502.07) FindByMolecularFeature C11 H21 N3 O3 5
Lys Tyr Gly +4.475 Lys Tyr Gly [ C17 H26 N4 O5, overall=71.63, db=71.63, METLIN ID=22856 ] Lys Tyr Gly +4.475 + 366.1892 4.475 71.63 (367.1963, 7467.34)(368.202, 1915.36)(384.2223, 5789.99)(385.2249, 1605.44) FindByMolecularFeature C17 H26 N4 O5 5
Magnoshinin -6.7798004 Magnoshinin [ C24 H30 O6, overall=85.17, db=85.17, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin -6.7798004 - 414.2062 6.7798004 85.17 C10658 (413.1989, 33128.36)(414.202, 7974.74)(415.205, 2959.14)(416.2038, 553.43) FindByMolecularFeature C24 H30 O6 5
Maleamic acid Maleamic acid [ C4 H5 N O3, overall=46.37, db=46.37, CAS ID=557-24-4, KEGG ID=C01596, METLIN ID=44772 ] 557-24-4 Maleamic acid + 115.0273 0.91760004 46.37 C01596 (116.0342, 3779.29)(133.0612, 27679.34) FindByMolecularFeature C4 H5 N O3 5
Maleic hydrazide -1.3673999 Maleic hydrazide [ C4 H4 N2 O2, overall=87.47, db=87.47, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ] 123-33-1 Maleic hydrazide -1.3673999 - 112.0273 1.3673999 87.47 C18474 (111.02, 20018.82)(112.0232, 881.69) FindByMolecularFeature C4 H4 N2 O2 5
Malyngamide H +10.6234 Malyngamide H [ C26 H41 N O4, overall=79.91, db=79.91, METLIN ID=65446 ] Malyngamide H +10.6234 + 448.3302 10.6234 79.91 (449.3372, 19142.51)(450.34, 5976.06) FindByMolecularFeature C26 H41 N O4 5
MDL 74156 glucuronide MDL 74156 glucuronide [ C25 H32 N2 O8, overall=56.80, db=56.80, CAS ID=, METLIN ID=2368 ] MDL 74156 glucuronide - 534.2206 10.589399 56.8 (533.2137, 3671.64)(534.2153, 1934.79) FindByMolecularFeature C25 H32 N2 O8 5
Mesobilirubinogen Mesobilirubinogen [ C33 H44 N4 O6, overall=97.84, db=97.84, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen + 592.3264 9.0476 97.84 C05790 (615.3156, 226298.84)(616.318, 85013.29)(617.3233, 22015.41)(593.3339, 131503.52)(594.3367, 49330.4)(595.3397, 8260.18)(596.3423, 1725.88) FindByMolecularFeature C33 H44 N4 O6 5 HMDB01898
Mesoporphyrin IX Mesoporphyrin IX [ C34 H38 N4 O4, overall=76.96, db=76.96, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX - 612.2907 6.8837996 76.96 (1223.5743, 856.11)(1224.5748, 726.6)(611.2834, 9823.31)(612.2871, 3784.48)(613.2915, 1076.83) FindByMolecularFeature C34 H38 N4 O4 5 HMDB02379
Metabutethamine Metabutethamine [ C13 H20 N2 O2, overall=89.52, db=89.52, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine + 236.1531 4.2384 89.52 C17723 (237.1604, 33673.53)(238.1638, 5570.56)(239.1501, 1120.84) FindByMolecularFeature C13 H20 N2 O2 5
Metabutethamine +4.1324005 Metabutethamine [ C13 H20 N2 O2, overall=81.73, db=81.73, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +4.1324005 + 236.1531 4.1324005 81.73 C17723 (237.1603, 36329.06)(238.1637, 6852.26) FindByMolecularFeature C13 H20 N2 O2 5
Metamitron +3.8241997 Metamitron [ C10 H10 N4 O, overall=85.27, db=85.27, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +3.8241997 + 202.0848 3.8241997 85.27 C10930 (225.074, 17639.28)(226.0771, 2031.16)(220.1187, 13478.38)(221.1226, 2052.42) FindByMolecularFeature C10 H10 N4 O 5
Methionine Methionine [ C5 H11 N O2 S, overall=78.70, db=78.70, CAS ID=59-51-8, KEGG ID=C01733, METLIN ID=65638 ] 59-51-8 Methionine - 149.051 1.3888 78.7 C01733 (343.1004, 5250.41)(344.1047, 1797.8)(148.0437, 13791.06)(149.0471, 778.81) FindByMolecularFeature C5 H11 N O2 S 5
Methyl o-methoxyhippuric acid Methyl o-methoxyhippuric acid [ C11 H13 N O4, overall=83.37, db=83.37, METLIN ID=5659, HMP ID=HMDB00690 ] Methyl o-methoxyhippuric acid + 223.0857 1.4188 83.37 (224.0926, 76537.25)(225.0961, 10019.78) FindByMolecularFeature C11 H13 N O4 5 HMDB00690
Metochlopramide Metochlopramide [ C14 H22 Cl N3 O2, overall=52.93, db=52.93, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ] 364-62-5 Metochlopramide + 299.1376 3.0166001 52.93 C07868 (300.1449, 25041.18)(301.1492, 4847.84)(302.1469, 1676.77) FindByMolecularFeature C14 H22 Cl N3 O2 5
Mexacarbate +3.4362 Mexacarbate [ C12 H18 N2 O2, overall=75.16, db=75.16, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate +3.4362 + 222.1377 3.4362 75.16 C18952 (223.1449, 51879.88)(224.1466, 10226.06) FindByMolecularFeature C12 H18 N2 O2 5
Microlenin -8.337801 Microlenin [ C29 H34 O7, overall=84.83, db=84.83, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -8.337801 - 494.2302 8.337801 84.83 C09510 (987.4555, 5329.72)(988.4578, 3334.34)(989.4581, 1446.98)(990.4597, 239.44)(493.2228, 31127.45)(494.2261, 8109.2)(495.2244, 2920.51)(496.2322, 618.8) FindByMolecularFeature C29 H34 O7 5
Minabeolide-1 Minabeolide-1 [ C28 H38 O3, overall=70.19, db=70.19, Lipid ID=LMST01160002, METLIN ID=84269 ] Minabeolide-1 - 482.3048 10.664 70.19 (481.2979, 6784.1)(482.3014, 2194.52) FindByMolecularFeature C28 H38 O3 5 LMST01160002
MRE-269 -6.8302 MRE-269 [ C25 H29 N3 O3, overall=67.44, db=67.44, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 -6.8302 - 419.2194 6.8302 67.44 (418.2121, 4546.53)(419.2155, 1688.98) FindByMolecularFeature C25 H29 N3 O3 5
MRE-269 -8.582199 MRE-269 [ C25 H29 N3 O3, overall=75.26, db=75.26, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 -8.582199 - 419.2196 8.582199 75.26 (418.2121, 5548.9)(419.2148, 1658.91)(464.2178, 2717.23)(465.2228, 912.26) FindByMolecularFeature C25 H29 N3 O3 5
Myxothiazol Z -8.3396 Myxothiazol Z [ C26 H34 N2 O4 S2, overall=63.38, db=63.38, KEGG ID=C15675, METLIN ID=71011 ] Myxothiazol Z -8.3396 - 562.2166 8.3396 63.38 C15675 (561.2095, 4054.73)(562.213, 1129.1) FindByMolecularFeature C26 H34 N2 O4 S2 5
N-(4-benzenesulfonamide) arachidonoyl amine N-(4-benzenesulfonamide) arachidonoyl amine [ C26 H38 N2 O3 S, overall=56.68, db=56.68, Lipid ID=LMFA08020050, METLIN ID=36718 ] N-(4-benzenesulfonamide) arachidonoyl amine - 458.2622 9.875799 56.68 (457.2549, 4398.28)(458.2593, 1549.63) FindByMolecularFeature C26 H38 N2 O3 S 5 LMFA08020050
N,N-dimethylhistidine N,N-dimethylhistidine [ C8 H13 N3 O2, overall=85.48, db=85.48, CAS ID=24940-57-6, KEGG ID=C04259, METLIN ID=44783 ] 24940-57-6 N,N-dimethylhistidine + 183.1013 0.9224 85.48 C04259 (184.1085, 37296.48)(185.1119, 3810.42)(367.2137, 1594.28) FindByMolecularFeature C8 H13 N3 O2 5
N2-Acetyl-L-aminoadipate -3.0814002 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=82.52, db=82.52, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -3.0814002 - 203.0791 3.0814002 82.52 C12986 (202.0719, 14658.93)(203.0753, 1921.46) FindByMolecularFeature C8 H13 N O5 5
N4-Phosphoagmatine N4-Phosphoagmatine [ C5 H15 N4 O3 P, overall=33.30, db=33.30, KEGG ID=C02726, METLIN ID=65821 ] N4-Phosphoagmatine - 210.0865 6.1955996 33.3 C02726 (419.1656, 2763.32)(420.1687, 830.4)(209.0793, 6616.83)(210.0789, 2456.65) FindByMolecularFeature C5 H15 N4 O3 P 5
N6,N6-Dimethyladenosine N6,N6-Dimethyladenosine [ C12 H17 N5 O4, overall=82.46, db=82.46, CAS ID=2620-62-4, KEGG ID=C03416, METLIN ID=65975 ] 2620-62-4 N6,N6-Dimethyladenosine + 295.1302 1.608 82.46 C03416 (318.1206, 12558.04)(319.1348, 2786.55)(296.1344, 15872.29)(297.1384, 2392.44) FindByMolecularFeature C12 H17 N5 O4 5
N6-Methyl-2'-deoxyadenosine N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=91.71, db=91.71, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ] 2002-35-9 N6-Methyl-2'-deoxyadenosine + 265.1167 1.093 91.71 C03795 (248.1102, 1786.96)(266.124, 37898.07)(267.1277, 4664.07)(268.1263, 1600.57) FindByMolecularFeature C11 H15 N5 O3 5
N-Acetyl-D-quinovosamine +0.9346 N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=78.72, db=78.72, KEGG ID=C15481, METLIN ID=70939 ] N-Acetyl-D-quinovosamine +0.9346 + 223.1061 0.9346 78.72 C15481 (206.1028, 15842.15)(207.1055, 2278.42)(224.1168, 7096.88)(225.1211, 2651.77)(226.1217, 2595.75) FindByMolecularFeature C8 H15 N O5 5
N-Acetyl-L-glutamic acid N-Acetyl-L-glutamic acid [ C7 H11 N O5, overall=86.92, db=86.92, CAS ID=1188-37-0, KEGG ID=C00624, METLIN ID=3325 ] 1188-37-0 N-Acetyl-L-glutamic acid - 189.0637 1.5918 86.92 C00624 (188.0563, 34429.8)(189.0595, 3133.98) FindByMolecularFeature C7 H11 N O5 5
Nandrolone phenpropionate Nandrolone phenpropionate [ C27 H34 O3, overall=81.89, db=81.89, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ] 62-90-8 Nandrolone phenpropionate + 428.233 9.8934 81.89 C08155 (429.2403, 19160.95)(430.2452, 5028.99)(431.2436, 2213.03) FindByMolecularFeature C27 H34 O3 5
Nandrolone phenpropionate +9.3784 Nandrolone phenpropionate [ C27 H34 O3, overall=82.46, db=82.46, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ] 62-90-8 Nandrolone phenpropionate +9.3784 + 428.233 9.3784 82.46 C08155 (429.2402, 26162.19)(430.2444, 6659.53)(431.2427, 2854.11) FindByMolecularFeature C27 H34 O3 5
N-docosahexaenoyl glutamic acid +6.41 N-docosahexaenoyl glutamic acid [ C27 H39 N O5, overall=90.27, db=90.27, Lipid ID=LMFA08020089, METLIN ID=75471 ] N-docosahexaenoyl glutamic acid +6.41 + 457.2829 6.41 90.27 (458.2901, 17355.89)(459.2935, 5407.06)(460.2998, 1831.71) FindByMolecularFeature C27 H39 N O5 5 LMFA08020089
N-D-Ribosylpurine -1.0706 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=71.71, db=71.71, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -1.0706 - 252.0841 1.0706 71.71 C15586 (251.0768, 11633.56)(252.0824, 1401.22)(311.0983, 1327.16) FindByMolecularFeature C10 H12 N4 O4 5
Nefazodone +7.093 Nefazodone [ C25 H32 Cl N5 O2, overall=42.25, db=42.25, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ] 83366-66-9 Nefazodone +7.093 + 469.2214 7.093 42.25 C07256 (492.2071, 1409.07)(470.2285, 9218.36)(471.2324, 2687.87) FindByMolecularFeature C25 H32 Cl N5 O2 5
N-Hydroxy-L-phenylalanine +1.1408001 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=77.76, db=77.76, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.1408001 + 181.0747 1.1408001 77.76 C19712 (182.0819, 21699.71)(183.085, 3346.63) FindByMolecularFeature C9 H11 N O3 5
N-Hydroxy-L-phenylalanine +1.6356001 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=96.57, db=96.57, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.6356001 + 181.0746 1.6356001 96.57 C19712 (204.0646, 3712.77)(182.0819, 118415.79)(183.0853, 12689.08)(184.0898, 1620.51)(199.1081, 4822.39)(380.187, 1087.59) FindByMolecularFeature C9 H11 N O3 5
N-isovalerylglycine +1.2456 N-isovalerylglycine [ C7 H13 N O3, overall=83.01, db=83.01, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine +1.2456 + 159.0901 1.2456 83.01 (142.0878, 2329.7)(160.0974, 14940.17)(161.1009, 1609.04) FindByMolecularFeature C7 H13 N O3 5
N-isovalerylglycine +1.3922 N-isovalerylglycine [ C7 H13 N O3, overall=46.31, db=46.31, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine +1.3922 + 159.0943 1.3922 46.31 (182.0825, 7267.27)(341.1806, 5676.11)(160.0995, 9765.95)(161.097, 1619.33) FindByMolecularFeature C7 H13 N O3 5
Nitramine +4.4566 Nitramine [ C10 H19 N O, overall=97.29, db=97.29, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ] 49620-06-6 Nitramine +4.4566 + 186.1738 4.4566 97.29 C10163 (187.1812, 146524.08)(188.1842, 18032.96)(189.1863, 1560.14) FindByMolecularFeature C10 H19 N O 5
N-Methylanthranilic Acid +1.3094 N-Methylanthranilic Acid [ C8 H9 N O2, overall=86.65, db=86.65, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid +1.3094 + 151.0638 1.3094 86.65 C03005 (152.071, 36896.41)(153.074, 3703.41)(169.0972, 1919.09) FindByMolecularFeature C8 H9 N O2 5
N-Methylanthranilic Acid +3.8565998 N-Methylanthranilic Acid [ C8 H9 N O2, overall=95.96, db=95.96, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid +3.8565998 + 151.0638 3.8565998 95.96 C03005 (174.0532, 174202.69)(175.0564, 16580.2)(176.0595, 1576.77)(325.1162, 44566.23)(326.12, 8192.3)(152.071, 175524.31)(153.075, 14244.72)(154.086, 1624.98)(303.1346, 148178.7)(304.1376, 27971.58)(305.1404, 3725.84) FindByMolecularFeature C8 H9 N O2 5
N-Methylpelletierine +3.639 N-Methylpelletierine [ C9 H17 N O, overall=97.28, db=97.28, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +3.639 + 155.1319 3.639 97.28 C06184 (178.1223, 3572.94)(156.1385, 8201.38)(173.1655, 648704.4)(174.1686, 74340.16)(175.1708, 5632.82) FindByMolecularFeature C9 H17 N O 5
Nordihydrocodeine Nordihydrocodeine [ C17 H21 N O3, overall=76.85, db=76.85, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine + 304.179 6.4642 76.85 (305.1862, 15693.51)(306.1906, 4224.5)(307.1902, 1999.61) FindByMolecularFeature C17 H21 N O3 5
O-Acetylhomoserine O-Acetylhomoserine [ C6 H11 N O4, overall=70.77, db=70.77, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ] 7540-67-2 O-Acetylhomoserine + 161.0696 0.93079996 70.77 C01077 (184.0612, 2542.46)(162.0766, 25073.76)(163.077, 3151.52)(323.1457, 1684.1) FindByMolecularFeature C6 H11 N O4 5
Octocrylene Octocrylene [ C24 H27 N O2, overall=40.75, db=40.75, CAS ID=, METLIN ID=43284 ] Octocrylene + 361.2076 12.8328 40.75 (384.1964, 2191.16)(379.2407, 4431.5)(380.2474, 1551.67) FindByMolecularFeature C24 H27 N O2 5
Olanzapine +3.1714 Olanzapine [ C17 H20 N4 S, overall=72.42, db=72.42, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +3.1714 + 312.1425 3.1714 72.42 C07322 (295.1387, 15704.51)(296.1488, 3586.42)(297.1487, 743.63)(335.1317, 111858.14)(336.1356, 15413.49)(337.14, 3395.77)(313.1498, 30136.78)(314.1577, 4646.83)(330.1751, 8875.85) FindByMolecularFeature C17 H20 N4 S 5 HMDB05012
Pandamine Pandamine [ C31 H44 N4 O5, overall=65.72, db=65.72, CAS ID=10233-81-5, KEGG ID=C10012, METLIN ID=68091 ] 10233-81-5 Pandamine + 552.3321 6.3918 65.72 C10012 (553.3389, 35788.05)(554.3402, 7973.09) FindByMolecularFeature C31 H44 N4 O5 5
Patulin Patulin [ C7 H6 O4, overall=86.24, db=86.24, CAS ID=149-29-1, KEGG ID=C16748, METLIN ID=71308 ] 149-29-1 Patulin - 154.0266 3.9294 86.24 C16748 (153.0193, 13796.78)(154.0229, 1323.51) FindByMolecularFeature C7 H6 O4 5
PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) [ C44 H75 N O8 P, overall=41.67, db=41.67, Lipid ID=LMGP01011715, METLIN ID=75995 ] PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) + 753.5358 0.90220004 41.67 (776.5248, 10928.94)(771.5699, 8990.8) FindByMolecularFeature C44 H75 N O8 P 5 LMGP01011715
PE(18:2(9Z,12Z)/0:0) PE(18:2(9Z,12Z)/0:0) [ C23 H44 N O7 P, overall=73.07, db=73.07, Lipid ID=LMGP02050011, METLIN ID=77677 ] PE(18:2(9Z,12Z)/0:0) + 499.2681 6.5424004 73.07 (500.2754, 10077.31)(501.2791, 3305.01) FindByMolecularFeature C23 H44 N O7 P 5 LMGP02050011
PE(18:4(6Z,9Z,12Z,15Z)/0:0) PE(18:4(6Z,9Z,12Z,15Z)/0:0) [ C23 H40 N O7 P, overall=88.81, db=88.81, Lipid ID=LMGP02050018, METLIN ID=77684 ] PE(18:4(6Z,9Z,12Z,15Z)/0:0) + 473.2525 6.8716 88.81 (496.2422, 7305.75)(497.2462, 2699.63)(474.2597, 27002.81)(475.2631, 8450.0)(476.2667, 1742.06) FindByMolecularFeature C23 H40 N O7 P 5 LMGP02050018
PE(18:4(6Z,9Z,12Z,15Z)/0:0) -6.8562 PE(18:4(6Z,9Z,12Z,15Z)/0:0) [ C23 H40 N O7 P, overall=72.11, db=72.11, Lipid ID=LMGP02050018, METLIN ID=77684 ] PE(18:4(6Z,9Z,12Z,15Z)/0:0) -6.8562 - 473.251 6.8562 72.11 (472.2437, 11654.37)(473.2462, 3742.85)(474.2495, 996.07) FindByMolecularFeature C23 H40 N O7 P 5 LMGP02050018
PG(10:0/10:0)[U] PG(10:0/10:0)[U] [ C26 H51 O10 P, overall=56.27, db=56.27, Lipid ID=LMGP04010020, METLIN ID=40851 ] PG(10:0/10:0)[U] + 571.3498 6.6503997 56.27 (572.3571, 83758.38)(573.3575, 3109.26) FindByMolecularFeature C26 H51 O10 P 5 LMGP04010020
PG(14:0/0:0)[U] PG(14:0/0:0)[U] [ C20 H41 O9 P, overall=88.57, db=88.57, Lipid ID=LMGP04050001, METLIN ID=40873 ] PG(14:0/0:0)[U] - 456.2471 9.9954 88.57 (455.2398, 16789.06)(456.2435, 4630.88)(457.2458, 1142.27) FindByMolecularFeature C20 H41 O9 P 5 LMGP04050001
PG(18:1(9Z)/0:0) +6.4408007 PG(18:1(9Z)/0:0) [ C24 H47 O9 P, overall=51.30, db=51.30, Lipid ID=LMGP04050006, METLIN ID=40878 ] PG(18:1(9Z)/0:0) +6.4408007 + 527.3239 6.4408007 51.3 (528.3312, 51096.69)(529.3269, 2004.69) FindByMolecularFeature C24 H47 O9 P 5 LMGP04050006
PG(18:3(9Z,12Z,15Z)/17:1(9Z)) PG(18:3(9Z,12Z,15Z)/17:1(9Z)) [ C41 H73 O10 P, overall=44.79, db=44.79, Lipid ID=LMGP04010405, METLIN ID=79230 ] PG(18:3(9Z,12Z,15Z)/17:1(9Z)) + 756.4958 0.9018 44.79 (779.4849, 18083.14)(774.5297, 16889.74) FindByMolecularFeature C41 H73 O10 P 5 LMGP04010405
PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) -10.586599 PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) [ C46 H79 O10 P, overall=87.22, db=87.22, Lipid ID=LMGP04010453, METLIN ID=79278 ] PG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)) -10.586599 - 822.5399 10.586599 87.22 (1644.0623, 1097.59)(1645.0675, 1011.25)(1646.0679, 860.62)(821.5331, 7407.36)(822.5361, 4258.09)(823.5372, 1752.4)(867.5295, 1356.29)(868.5315, 633.05) FindByMolecularFeature C46 H79 O10 P 5 LMGP04010453
PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C46 H75 O10 P, overall=89.24, db=89.24, Lipid ID=LMGP04010613, METLIN ID=79438 ] PG(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) + 818.5096 9.892599 89.24 (819.5169, 21556.27)(820.5206, 11510.41)(821.5213, 5082.35)(822.5249, 1680.97) FindByMolecularFeature C46 H75 O10 P 5 LMGP04010613
PG(O-16:0/20:2(11Z,14Z)) -9.6698 PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=87.78, db=87.78, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) -9.6698 - 806.5659 9.6698 87.78 (805.5586, 5391.11)(806.5627, 3094.12)(807.5627, 888.44) FindByMolecularFeature C42 H81 O9 P 5 LMGP04020013
PG(O-18:0/18:4(6Z,9Z,12Z,15Z)) PG(O-18:0/18:4(6Z,9Z,12Z,15Z)) [ C42 H77 O9 P, overall=92.93, db=92.93, Lipid ID=LMGP04020031, METLIN ID=79842 ] PG(O-18:0/18:4(6Z,9Z,12Z,15Z)) - 802.535 9.8772 92.93 (801.5278, 16262.09)(802.5311, 9346.33)(803.5337, 2721.91)(804.5382, 522.33) FindByMolecularFeature C42 H77 O9 P 5 LMGP04020031
PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H73 O9 P, overall=45.41, db=45.41, Lipid ID=LMGP04030022, METLIN ID=79926 ] PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) + 752.5003 0.90139997 45.41 (775.4893, 21989.32)(770.5344, 24217.25) FindByMolecularFeature C42 H73 O9 P 5 LMGP04030022
Phe Val Arg Phe Val Arg [ C20 H32 N6 O4, overall=81.19, db=81.19, METLIN ID=21248 ] Phe Val Arg + 437.2737 5.8422003 81.19 (438.2818, 396897.53)(439.284, 55664.62)(440.2863, 2909.97) FindByMolecularFeature C20 H32 N6 O4 5
Phenyl glucuronide Phenyl glucuronide [ C12 H14 O7, overall=77.73, db=77.73, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide + 270.0749 3.3786004 77.73 (293.0631, 3484.05)(271.0822, 11808.23)(272.0839, 1934.3) FindByMolecularFeature C12 H14 O7 5
Phenylmethanesulfonyl fluoride Phenylmethanesulfonyl fluoride [ C7 H7 F O2 S, overall=52.40, db=52.40, CAS ID=329-98-6, KEGG ID=C06747, METLIN ID=66517 ] 329-98-6 Phenylmethanesulfonyl fluoride + 195.995 0.8352 52.4 C06747 (197.0024, 9301.65)(198.0034, 2527.27)(199.0017, 5985.75) FindByMolecularFeature C7 H7 F O2 S 5
PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) [ C43 H73 O13 P, overall=57.89, db=57.89, Lipid ID=LMGP06010099, METLIN ID=80121 ] PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) + 828.4814 10.6252 57.89 (829.4848, 4208.58)(830.4913, 2580.08) FindByMolecularFeature C43 H73 O13 P 5 LMGP06010099
PI(19:1(9Z)/18:2(9Z,12Z)) PI(19:1(9Z)/18:2(9Z,12Z)) [ C46 H83 O13 P, overall=85.74, db=85.74, Lipid ID=LMGP06010461, METLIN ID=80483 ] PI(19:1(9Z)/18:2(9Z,12Z)) - 874.554 10.588201 85.74 (873.5462, 9017.77)(874.5498, 4791.18)(875.5536, 1555.41) FindByMolecularFeature C46 H83 O13 P 5 LMGP06010461
PI(P-16:0/0:0) -9.1618 PI(P-16:0/0:0) [ C25 H49 O11 P, overall=85.52, db=85.52, Lipid ID=LMGP06070003, METLIN ID=81203 ] PI(P-16:0/0:0) -9.1618 - 616.3219 9.1618 85.52 (615.3143, 14526.62)(616.3174, 6016.51)(617.3204, 1307.05) FindByMolecularFeature C25 H49 O11 P 5 LMGP06070003
Piretanide glucuronide +12.3182 Piretanide glucuronide [ C23 H26 N2 O11 S, overall=27.85, db=27.85, CAS ID=102623-20-1, METLIN ID=1980 ] 102623-20-1 Piretanide glucuronide +12.3182 + 538.1219 12.3182 27.85 (561.1105, 3336.44)(562.1114, 1736.48)(556.1564, 3702.34)(557.1561, 2417.81) FindByMolecularFeature C23 H26 N2 O11 S 5
p-Lactophenetide p-Lactophenetide [ C11 H15 N O3, overall=51.58, db=51.58, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide + 209.1062 3.5956001 51.58 C14262 (232.0965, 1179.19)(210.1136, 28943.14)(211.114, 5998.17)(212.1006, 4145.57)(227.1382, 3870.78) FindByMolecularFeature C11 H15 N O3 5
p-Lactophenetide +4.179 p-Lactophenetide [ C11 H15 N O3, overall=73.60, db=73.60, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +4.179 + 209.1061 4.179 73.6 C14262 (232.095, 2207.09)(210.1132, 24854.94)(211.1129, 2073.7) FindByMolecularFeature C11 H15 N O3 5
Populin +6.3373995 Populin [ C20 H22 O8, overall=79.37, db=79.37, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin +6.3373995 + 390.1315 6.3373995 79.37 C10823 (413.1216, 5642.0)(408.1657, 12975.31)(409.169, 3391.62) FindByMolecularFeature C20 H22 O8 5
Pregnanolone sulfate Pregnanolone sulfate [ C21 H34 O5 S, overall=91.47, db=91.47, CAS ID=1477-67-4, METLIN ID=3557 ] 1477-67-4 Pregnanolone sulfate - 398.211 7.5703993 91.47 (397.2037, 36712.42)(398.2071, 9394.24)(399.2059, 3017.37) FindByMolecularFeature C21 H34 O5 S 5
Pristimerin Pristimerin [ C30 H40 O4, overall=76.00, db=76.00, CAS ID=1258-84-0, KEGG ID=C08633, METLIN ID=43908 ] 1258-84-0 Pristimerin - 464.2937 10.5914 76 C08633 (463.2865, 3312.63)(464.2882, 1082.06) FindByMolecularFeature C30 H40 O4 5
Pro Glu Pro Glu [ C10 H16 N2 O5, overall=85.86, db=85.86, METLIN ID=23678 ] Pro Glu + 244.1072 1.2292 85.86 (245.1146, 135145.98)(246.1183, 19401.29)(247.1253, 3667.97)(262.1374, 4554.87) FindByMolecularFeature C10 H16 N2 O5 5
Pro Ser Ala Pro Ser Ala [ C11 H19 N3 O5, overall=60.37, db=60.37, METLIN ID=18655 ] Pro Ser Ala + 273.1346 1.6218001 60.37 (256.132, 2502.75)(296.123, 2423.24)(274.1412, 15161.41)(275.1443, 2407.67)(276.1473, 4752.11) FindByMolecularFeature C11 H19 N3 O5 5
Pro Val Asn +4.0038 Pro Val Asn [ C14 H24 N4 O5, overall=97.31, db=97.31, METLIN ID=22067 ] Pro Val Asn +4.0038 + 328.1749 4.0038 97.31 (329.1822, 41304.05)(330.1855, 6168.89)(331.1864, 1579.6) FindByMolecularFeature C14 H24 N4 O5 5
Proacacipetalin +1.0162001 Proacacipetalin [ C11 H17 N O6, overall=78.10, db=78.10, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ] 66871-89-4 Proacacipetalin +1.0162001 + 259.1066 1.0162001 78.1 C08338 (260.1134, 32864.48)(261.1152, 5591.65)(277.139, 5274.44) FindByMolecularFeature C11 H17 N O6 5
Propoxur Propoxur [ C11 H15 N O3, overall=73.73, db=73.73, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur + 209.1063 4.4110003 73.73 C14334 (210.1136, 25458.06)(211.1164, 4655.56) FindByMolecularFeature C11 H15 N O3 5
Propoxur +3.3954003 Propoxur [ C11 H15 N O3, overall=84.40, db=84.40, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +3.3954003 + 209.106 3.3954003 84.4 C14334 (192.1026, 6393.76)(210.1133, 28312.75)(211.1151, 4804.47)(212.11, 1064.72) FindByMolecularFeature C11 H15 N O3 5
Propylpyrazole Triol Propylpyrazole Triol [ C24 H22 N2 O3, overall=76.76, db=76.76, CAS ID=263717-53-9, METLIN ID=45148 ] 263717-53-9 Propylpyrazole Triol - 386.1629 5.6042 76.76 (385.1568, 11935.56)(386.1602, 2154.49)(387.159, 1015.39)(445.1827, 970.08) FindByMolecularFeature C24 H22 N2 O3 5
PS(17:0/22:1(11Z)) PS(17:0/22:1(11Z)) [ C45 H86 N O10 P, overall=91.53, db=91.53, Lipid ID=LMGP03010245, METLIN ID=77909 ] PS(17:0/22:1(11Z)) - 831.6002 13.719999 91.53 (830.5929, 7697.98)(831.5982, 4018.59)(832.5993, 1362.09) FindByMolecularFeature C45 H86 N O10 P 5 LMGP03010245
PS(19:0/0:0) +11.876 PS(19:0/0:0) [ C25 H50 N O9 P, overall=56.18, db=56.18, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +11.876 + 539.324 11.876 56.18 (540.3313, 3460.13)(541.3362, 1420.62) FindByMolecularFeature C25 H50 N O9 P 5 LMGP03050028
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) [ C28 H44 N O9 P, overall=81.42, db=81.42, Lipid ID=LMGP03050013, METLIN ID=78840 ] PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) - 629.2977 3.4186 81.42 (628.2904, 18678.36)(629.2937, 4567.67)(630.3004, 1685.02) FindByMolecularFeature C28 H44 N O9 P 5 LMGP03050013
Pseudouridine -1.6897999 Pseudouridine [ C9 H12 N2 O6, overall=86.55, db=86.55, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine -1.6897999 - 244.0694 1.6897999 86.55 C02067 (243.0621, 18044.16)(244.0654, 2001.97)(289.0674, 2612.68) FindByMolecularFeature C9 H12 N2 O6 5 HMDB00767
Queuosine Queuosine [ C17 H23 N5 O7, overall=68.20, db=68.20, CAS ID=57072-36-3, METLIN ID=62373, HMP ID=HMDB11596 ] 57072-36-3 Queuosine + 409.1603 3.0558002 68.2 (410.1676, 12075.91)(411.1751, 2827.8) FindByMolecularFeature C17 H23 N5 O7 5 HMDB11596
Ramifenazone Ramifenazone [ C14 H19 N3 O, overall=67.32, db=67.32, CAS ID=3615-24-5, METLIN ID=44368 ] 3615-24-5 Ramifenazone + 245.1502 0.934 67.32 (268.1404, 7403.49)(269.15, 1728.47)(246.1573, 30796.21)(247.1627, 5979.13)(248.1628, 1955.73) FindByMolecularFeature C14 H19 N3 O 5
Rilmenidine Rilmenidine [ C10 H16 N2 O, overall=91.47, db=91.47, CAS ID=54187-04-1, KEGG ID=C11120, METLIN ID=68861 ] 54187-04-1 Rilmenidine + 202.1072 1.3158 91.47 C11120 (203.1146, 160204.95)(204.1195, 18729.82)(205.1198, 3980.47) FindByMolecularFeature C10 H16 N2 O 5
Risperidone -7.1718 Risperidone [ C23 H27 F N4 O2, overall=96.28, db=96.28, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.1718 - 470.2323 7.1718 96.28 C07238 (469.225, 57958.41)(470.2281, 16044.26)(471.2292, 3880.56)(472.2316, 941.09) FindByMolecularFeature C23 H27 F N4 O2 5 HMDB05020
Risperidone -7.8268 Risperidone [ C23 H27 F N4 O2, overall=80.61, db=80.61, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.8268 - 470.2321 7.8268 80.61 C07238 (469.2249, 14577.37)(470.2288, 4010.75) FindByMolecularFeature C23 H27 F N4 O2 5 HMDB05020
Rogioldiol A Rogioldiol A [ C20 H33 Br O2, overall=43.59, db=43.59, METLIN ID=53720 ] Rogioldiol A - 444.1839 6.8904 43.59 (443.1766, 10478.04)(444.1883, 3478.31) FindByMolecularFeature C20 H33 Br O2 5
Saccharin Saccharin [ C7 H5 N O3 S, overall=99.22, db=99.22, CAS ID=6381-61-9, KEGG ID=C12284, METLIN ID=43328 ] 6381-61-9 Saccharin - 182.9987 3.7012 99.22 C12284 (181.9914, 23989.17)(182.9943, 2005.37)(183.9895, 1213.5) FindByMolecularFeature C7 H5 N O3 S 5
SB 218655 SB 218655 [ C17 H16 F N5, overall=51.58, db=51.58, CAS ID=165806-51-9, KEGG ID=C14316, METLIN ID=69961 ] 165806-51-9 SB 218655 + 309.1412 4.4472 51.58 C14316 (310.1485, 8879.4)(311.1535, 2497.91) FindByMolecularFeature C17 H16 F N5 5
Ser His His -10.078199 Ser His His [ C15 H21 N7 O5, overall=69.26, db=69.26, METLIN ID=22669 ] Ser His His -10.078199 - 379.1595 10.078199 69.26 (378.1522, 3051.07)(379.1549, 875.37) FindByMolecularFeature C15 H21 N7 O5 5
Ser-Ile-OH Ser-Ile-OH [ C15 H20 N2 O7, overall=68.29, db=68.29, METLIN ID=65243 ] Ser-Ile-OH + 357.154 1.1372001 68.29 (358.1612, 16585.11)(359.1652, 3532.51)(360.1642, 4878.44) FindByMolecularFeature C15 H20 N2 O7 5
Sparfloxacin Sparfloxacin [ C19 H22 F2 N4 O3, overall=77.44, db=77.44, CAS ID=110871-86-8, KEGG ID=C07662, METLIN ID=66707 ] 110871-86-8 Sparfloxacin + 392.1657 3.661 77.44 C07662 (393.1737, 9933.71)(394.1768, 2824.03) FindByMolecularFeature C19 H22 F2 N4 O3 5
Spectinomycin Spectinomycin [ C14 H24 N2 O7, overall=63.44, db=63.44, CAS ID=1695-77-8, KEGG ID=C02078, METLIN ID=2476 ] 1695-77-8 Spectinomycin + 332.1584 1.3845999 63.44 C02078 (333.1657, 27585.54)(334.1663, 7303.78)(335.1654, 3358.68) FindByMolecularFeature C14 H24 N2 O7 5
Spectinomycin -9.6622 Spectinomycin [ C14 H24 N2 O7, overall=46.68, db=46.68, CAS ID=1695-77-8, KEGG ID=C02078, METLIN ID=2476 ] 1695-77-8 Spectinomycin -9.6622 - 332.1585 9.6622 46.68 C02078 (331.1519, 1472.03)(377.1571, 1477.7) FindByMolecularFeature C14 H24 N2 O7 5
Sunitinib Sunitinib [ C22 H27 F N4 O2, overall=91.40, db=91.40, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ] 341031-54-7 Sunitinib - 444.2164 7.1956 91.4 D06402 (443.2091, 14066.94)(444.213, 3539.4)(445.2133, 1182.21) FindByMolecularFeature C22 H27 F N4 O2 5
Teniposide Teniposide [ C32 H32 O13 S, overall=54.99, db=54.99, CAS ID=29767-20-2, KEGG ID=C11153, METLIN ID=44406 ] 29767-20-2 Teniposide - 656.1536 10.4126 54.99 C11153 (655.1463, 3020.02)(656.1491, 956.85) FindByMolecularFeature C32 H32 O13 S 5
Terbacil Terbacil [ C9 H13 Cl N2 O2, overall=44.17, db=44.17, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil + 216.0655 1.3598 44.17 C10963 (217.0705, 5302.7)(218.0671, 2002.2)(234.0995, 5887.96) FindByMolecularFeature C9 H13 Cl N2 O2 5
Terbinafine metabolite Terbinafine metabolite [ C19 H23 N O3, overall=76.49, db=76.49, CAS ID=, METLIN ID=2749 ] Terbinafine metabolite + 335.1482 4.014 76.49 (336.1556, 21745.29)(337.161, 5082.23) FindByMolecularFeature C19 H23 N O3 5
THA +8.351199 THA [ C24 H36 O2, overall=99.06, db=99.06, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +8.351199 + 356.2716 8.351199 99.06 (339.2681, 3591.93)(357.2794, 310799.1)(358.2826, 82212.21)(359.2847, 12207.54)(360.2863, 1529.5) FindByMolecularFeature C24 H36 O2 5 LMFA01030822
Thalsimine Thalsimine [ C38 H40 N2 O7, overall=29.20, db=29.20, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine - 636.2881 9.2096 29.2 C09661 (635.2801, 2769.14)(636.2838, 1593.48)(681.2864, 5682.22)(682.2897, 2409.84)(683.3002, 2412.56) FindByMolecularFeature C38 H40 N2 O7 5
Thiacetazone Thiacetazone [ C10 H12 N4 O S, overall=55.17, db=55.17, CAS ID=104-06-3, METLIN ID=2827 ] 104-06-3 Thiacetazone + 236.0752 0.8974 55.17 (259.0648, 39138.63)(260.0665, 3020.14)(495.1394, 5945.06)(237.0775, 3116.83)(254.106, 1239.29) FindByMolecularFeature C10 H12 N4 O S 5
Triacetin +3.396 Triacetin [ C9 H14 O6, overall=42.51, db=42.51, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +3.396 + 218.0803 3.396 42.51 (241.0696, 3707.72)(219.0874, 4053.47) FindByMolecularFeature C9 H14 O6 5 LMGL03012615
Triacetin +3.8213997 Triacetin [ C9 H14 O6, overall=41.05, db=41.05, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +3.8213997 + 218.0805 3.8213997 41.05 (241.0695, 6658.07)(219.088, 6643.17)(236.1134, 6502.43)(237.123, 1650.89) FindByMolecularFeature C9 H14 O6 5 LMGL03012615
Triacetin -1.3842 Triacetin [ C9 H14 O6, overall=71.48, db=71.48, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin -1.3842 - 218.0789 1.3842 71.48 (217.0715, 10732.63)(218.0723, 1607.44)(277.0906, 2306.82)(263.0768, 3681.07) FindByMolecularFeature C9 H14 O6 5 LMGL03012615
Tropolone Tropolone [ C7 H6 O2, overall=87.00, db=87.00, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ] 533-75-5 Tropolone - 122.0368 5.1866 87 C15474 (289.0743, 1113.1)(121.0295, 16613.76)(122.0331, 1518.88) FindByMolecularFeature C7 H6 O2 5
Tulobuterol +3.2038002 Tulobuterol [ C12 H18 Cl N O, overall=55.88, db=55.88, CAS ID=41570-61-0, KEGG ID=D02151, METLIN ID=44379 ] 41570-61-0 Tulobuterol +3.2038002 + 249.0873 3.2038002 55.88 D02151 (250.0956, 4849.55)(251.1037, 1935.0)(252.0964, 1583.29) FindByMolecularFeature C12 H18 Cl N O 5
Tyr Asp Gln Tyr Asp Gln [ C18 H24 N4 O8, overall=51.18, db=51.18, METLIN ID=21105 ] Tyr Asp Gln + 424.156 1.4082 51.18 (425.1619, 32010.59)(426.1679, 5621.79)(427.1756, 2588.42)(442.1908, 3154.86) FindByMolecularFeature C18 H24 N4 O8 5
Tyr Leu +4.0914 Tyr Leu [ C15 H22 N2 O4, overall=92.82, db=92.82, METLIN ID=24037 ] Tyr Leu +4.0914 + 294.1584 4.0914 92.82 (317.148, 1574.97)(295.1657, 47727.71)(296.1697, 9393.18)(297.1719, 2882.07) FindByMolecularFeature C15 H22 N2 O4 5
Tyr Tyr Pro Tyr Tyr Pro [ C23 H27 N3 O6, overall=75.39, db=75.39, METLIN ID=23115 ] Tyr Tyr Pro - 441.189 4.6489997 75.39 (440.1809, 8811.94)(441.1854, 2168.48) FindByMolecularFeature C23 H27 N3 O6 5
UDP-4-keto-rhamnose UDP-4-keto-rhamnose [ C15 H22 N2 O16 P2, overall=56.41, db=56.41, CAS ID=, KEGG ID=C17328, METLIN ID=63210 ] UDP-4-keto-rhamnose - 548.0486 5.6033998 56.41 C17328 (547.0413, 8556.63)(548.043, 2544.37)(549.0419, 1104.29) FindByMolecularFeature C15 H22 N2 O16 P2 5
Undecylprodigiosin Undecylprodigiosin [ C25 H35 N3 O, overall=71.34, db=71.34, CAS ID=52340-48-4, KEGG ID=C12023, METLIN ID=69260 ] 52340-48-4 Undecylprodigiosin + 415.2603 5.7522 71.34 C12023 (416.2683, 310252.3)(417.2705, 37237.42)(418.2715, 1919.52) FindByMolecularFeature C25 H35 N3 O 5
Val Asn Gly Val Asn Gly [ C11 H20 N4 O5, overall=83.31, db=83.31, METLIN ID=15916 ] Val Asn Gly + 288.1435 0.9924 83.31 (289.151, 15597.13)(290.1526, 2891.56)(291.1524, 1215.66) FindByMolecularFeature C11 H20 N4 O5 5
Val Gly Ile Val Gly Ile [ C13 H25 N3 O4, overall=84.46, db=84.46, METLIN ID=21121 ] Val Gly Ile + 287.185 3.021 84.46 (288.1923, 15530.95)(289.1955, 2689.22) FindByMolecularFeature C13 H25 N3 O4 5
Val Leu +4.3677998 Val Leu [ C11 H22 N2 O3, overall=84.19, db=84.19, METLIN ID=23950 ] Val Leu +4.3677998 + 230.1637 4.3677998 84.19 (253.1529, 2405.36)(231.1709, 48253.7)(232.1742, 7267.59) FindByMolecularFeature C11 H22 N2 O3 5
Val Lys -1.0792 Val Lys [ C11 H23 N3 O3, overall=86.99, db=86.99, METLIN ID=23854 ] Val Lys -1.0792 - 245.1737 1.0792 86.99 (244.1665, 15617.7)(245.1692, 1968.35)(226.1558, 2506.58) FindByMolecularFeature C11 H23 N3 O3 5
Velloquercetin -1.1242001 Velloquercetin [ C20 H16 O7, overall=66.66, db=66.66, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ] Velloquercetin -1.1242001 - 368.0883 1.1242001 66.66 C10194 (367.0811, 9284.86)(368.083, 1287.84) FindByMolecularFeature C20 H16 O7 5 LMPK12112283
Vindoline Vindoline [ C25 H32 N2 O6, overall=97.54, db=97.54, CAS ID=2182-14-1, KEGG ID=C01626, METLIN ID=64330 ] 2182-14-1 Vindoline + 473.2529 4.6342 97.54 C01626 (474.2602, 19039.76)(475.2631, 5422.77)(476.2644, 1455.07) FindByMolecularFeature C25 H32 N2 O6 5
W123 -7.5248003 W123 [ C17 H26 N2 O3, overall=97.53, db=97.53, METLIN ID=64710 ] W123 -7.5248003 - 306.1933 7.5248003 97.53 (611.3794, 1479.16)(305.1863, 48691.58)(306.1893, 8954.37)(307.1919, 1133.49)(351.1912, 8498.18)(352.1947, 1758.52) FindByMolecularFeature C17 H26 N2 O3 5
Yellow AB Yellow AB [ C16 H13 N3, overall=47.50, db=47.50, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ] 85-84-7 Yellow AB + 247.1114 1.622 47.5 C19552 (270.1, 6412.06)(248.1202, 3836.45) FindByMolecularFeature C16 H13 N3 5
Zinniol +5.5874 Zinniol [ C15 H22 O4, overall=85.30, db=85.30, CAS ID=17811-28-8, KEGG ID=C10840, METLIN ID=68621 ] 17811-28-8 Zinniol +5.5874 + 266.1523 5.5874 85.3 C10840 (249.1498, 5909.69)(250.1545, 1911.95)(267.1594, 9282.4)(268.163, 1663.74) FindByMolecularFeature C15 H22 O4 5
ZK118182 isopropyl ester ZK118182 isopropyl ester [ C23 H37 Cl O5, overall=57.81, db=57.81, CAS ID=154927-31-8, METLIN ID=64834 ] 154927-31-8 ZK118182 isopropyl ester + 428.2333 10.626399 57.81 (429.2403, 7614.63)(430.2443, 2259.97)(431.2527, 2426.08) FindByMolecularFeature C23 H37 Cl O5 5
(-)-AS 115 (-)-AS 115 [ C21 H32 F N O4, overall=47.28, db=47.28, METLIN ID=45507 ] (-)-AS 115 + 381.236 6.94 47.28 (382.2424, 4669.72)(383.2395, 1763.54) FindByMolecularFeature C21 H32 F N O4 4
(-)-Hygroline (-)-Hygroline [ C8 H17 N O, overall=87.91, db=87.91, CAS ID=496-47-9, KEGG ID=C10152, METLIN ID=68157 ] 496-47-9 (-)-Hygroline + 143.1311 4.17975 87.91 C10152 (144.1383, 33396.48)(145.1415, 3187.97) FindByMolecularFeature C8 H17 N O 4
(-)-Salvisyriacolide (-)-Salvisyriacolide [ C25 H40 O6, overall=40.81, db=40.81, METLIN ID=53744 ] (-)-Salvisyriacolide - 436.2853 9.7075 40.81 (435.278, 23448.07)(436.2811, 6776.14)(437.289, 6770.73)(438.2925, 1665.88) FindByMolecularFeature C25 H40 O6 4
(+)-7beta-Hydroxy-15-beyeren-19-oic acid +9.01525 (+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=82.26, db=82.26, METLIN ID=53636 ] (+)-7beta-Hydroxy-15-beyeren-19-oic acid +9.01525 + 318.2198 9.01525 82.26 (301.2164, 15859.62)(302.2208, 3895.05)(319.2271, 16941.26)(320.2313, 4261.13)(321.2373, 1598.59) FindByMolecularFeature C20 H30 O3 4
(+)-Eudesmin -6.5915 (+)-Eudesmin [ C22 H26 O6, overall=84.09, db=84.09, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -6.5915 - 386.175 6.5915 84.09 C10561 (385.1678, 12786.5)(386.1713, 2762.77)(387.172, 917.18) FindByMolecularFeature C22 H26 O6 4
(+)-Tephropurpurin (+)-Tephropurpurin [ C24 H24 O7, overall=59.58, db=59.58, Lipid ID=LMPK12120211, METLIN ID=52015 ] (+)-Tephropurpurin + 424.1551 1.6235001 59.58 (425.1624, 42999.22)(426.1673, 7874.95)(427.174, 2749.57)(442.1908, 1443.58) FindByMolecularFeature C24 H24 O7 4 LMPK12120211
(+)-trans-allethrin +4.78825 (+)-trans-allethrin [ C19 H26 O3, overall=73.00, db=73.00, METLIN ID=53289 ] (+)-trans-allethrin +4.78825 + 324.169 4.78825 73 (307.1661, 5561.75)(308.1729, 3074.22)(325.1762, 11829.44)(326.1796, 3218.81) FindByMolecularFeature C19 H26 O3 4
(±)5-HETE +13.443001 (±)5-HETE [ C20 H32 O3, overall=47.44, db=47.44, Lipid ID=LMFA03060084, CAS ID=73307-52-5, METLIN ID=36336 ] 73307-52-5 (±)5-HETE +13.443001 + 320.2346 13.443001 47.44 (343.2246, 2477.04)(663.4553, 1566.3) FindByMolecularFeature C20 H32 O3 4 LMFA03060084
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=55.52, db=55.52, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester + 231.1152 1.3322501 55.52 (254.1041, 6222.4)(255.1032, 2531.93)(232.1211, 6813.23)(233.115, 1656.57) FindByMolecularFeature C13 H15 N2 O2 4
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.3352501 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=60.77, db=60.77, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.3352501 + 253.0987 1.3352501 60.77 (254.1045, 14756.12)(255.1044, 3312.35)(271.1312, 2799.05) FindByMolecularFeature C13 H15 N2 O2 4
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.19375 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.44, db=99.44, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.19375 + 425.3141 8.19375 99.44 (426.3214, 50118.28)(427.3248, 12987.96)(428.3259, 2367.18) FindByMolecularFeature C24 H40 O5 4
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.87875 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=92.46, db=92.46, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.87875 - 408.2859 6.87875 92.46 (407.2786, 20138.91)(408.282, 5647.42)(409.285, 818.68)(453.2822, 776.9) FindByMolecularFeature C24 H40 O5 4
(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid [ C30 H44 O5, overall=54.87, db=54.87, Lipid ID=LMST04030214, METLIN ID=84902 ] (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid + 506.3037 6.39175 54.87 (507.3114, 8054.33)(508.3132, 1568.42)(509.3119, 2232.43) FindByMolecularFeature C30 H44 O5 4 LMST04030214
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.8082504 (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=93.08, db=93.08, Lipid ID=LMPK12140130, METLIN ID=52620 ] (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.8082504 - 330.1092 5.8082504 93.08 (329.1019, 21444.18)(330.1053, 5000.24)(331.1107, 874.59) FindByMolecularFeature C18 H18 O6 4 LMPK12140130
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.953 (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=96.11, db=96.11, Lipid ID=LMPK12140130, METLIN ID=52620 ] (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.953 - 330.1092 6.953 96.11 (329.102, 32435.39)(330.1055, 6945.14)(331.1092, 1127.96) FindByMolecularFeature C18 H18 O6 4 LMPK12140130
(2S,5S)-trans-Carboxymethylproline +1.571 (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=80.99, db=80.99, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline +1.571 + 173.0694 1.571 80.99 C17366 (196.0596, 3057.97)(174.0769, 18063.29)(175.0801, 2022.25) FindByMolecularFeature C7 H11 N O4 4
(5-Phenyl-1,2,4-triazol-3-yl)urea +3.0975 (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=71.73, db=71.73, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea +3.0975 + 203.0805 3.0975 71.73 C15383 (226.0704, 5725.25)(204.0876, 16578.07)(205.0977, 1661.03)(206.0935, 1495.91) FindByMolecularFeature C9 H9 N5 O 4
(E)-2-Butenyl-4-methyl-threonine (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=84.86, db=84.86, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine + 187.1212 3.1437502 84.86 C12029 (188.1285, 21784.87)(189.132, 2748.24) FindByMolecularFeature C9 H17 N O3 4
(R)-2-Hydroxybutane-1,2,4-tricarboxylate +0.885 (R)-2-Hydroxybutane-1,2,4-tricarboxylate [ C7 H10 O7, overall=77.80, db=77.80, CAS ID=, KEGG ID=C01251, METLIN ID=63241 ] (R)-2-Hydroxybutane-1,2,4-tricarboxylate +0.885 + 206.044 0.885 77.8 C01251 (207.0513, 30336.35)(208.0534, 2107.42) FindByMolecularFeature C7 H10 O7 4
(R)-Lactate (R)-Lactate [ C3 H6 O3, overall=73.77, db=73.77, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ] 10326-41-7 (R)-Lactate - 90.0318 0.94624996 73.77 C00256 (179.0557, 5033.11)(180.0599, 673.87)(225.0616, 4773.3)(226.0684, 1043.57)(89.0247, 3851.13)(71.014, 789.94) FindByMolecularFeature C3 H6 O3 4
(S)-5-Deoxyindenestrol (S)-5-Deoxyindenestrol [ C18 H18 O, overall=56.62, db=56.62, KEGG ID=C14544, METLIN ID=70143 ] (S)-5-Deoxyindenestrol + 272.1166 4.1447496 56.62 C14544 (273.1239, 5737.14)(274.129, 2235.53) FindByMolecularFeature C18 H18 O 4
?-Glutamyl-?-aminobutyraldehyde +1.651 ?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=69.11, db=69.11, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ] ?-Glutamyl-?-aminobutyraldehyde +1.651 + 216.1122 1.651 69.11 C15700 (239.1038, 2115.81)(217.1199, 35801.4)(218.1217, 5683.23) FindByMolecularFeature C9 H16 N2 O4 4
?-Glutamyl-?-aminobutyraldehyde +3.3745 ?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=46.40, db=46.40, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ] ?-Glutamyl-?-aminobutyraldehyde +3.3745 + 216.1121 3.3745 46.4 C15700 (239.1037, 2328.83)(217.1188, 5231.01) FindByMolecularFeature C9 H16 N2 O4 4
?-PHENYL-gamma-Aminobutyric Acid +3.5725 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=74.13, db=74.13, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +3.5725 + 179.0952 3.5725 74.13 (180.1025, 26109.0)(181.1032, 4191.66) FindByMolecularFeature C10 H13 N O2 4
?-PHENYL-gamma-Aminobutyric Acid +4.7877502 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=98.09, db=98.09, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +4.7877502 + 179.0951 4.7877502 98.09 (180.1024, 144336.64)(181.1058, 17077.64)(182.1112, 1811.83) FindByMolecularFeature C10 H13 N O2 4
1(3)-glyceryl-PGH2 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=16.66, db=16.66, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 + 426.2598 7.77475 16.66 (449.2498, 2031.86)(427.2671, 29760.82)(428.2702, 7527.72)(429.2613, 27236.82)(430.2651, 7565.7) FindByMolecularFeature C23 H38 O7 4 LMFA03010190
1-(3-Aminopropyl)-4-aminobutanal 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=99.27, db=99.27, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal + 144.1265 1.6217499 99.27 (167.1161, 4424.29)(145.1338, 971989.7)(146.137, 86102.01)(147.1393, 5955.34)(289.2605, 14441.38) FindByMolecularFeature C7 H16 N2 O 4 HMDB12135
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone [ C14 H19 N O3, overall=81.31, db=81.31, KEGG ID=C15032, METLIN ID=70526 ] 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone + 271.1173 3.0755 81.31 C15032 (254.1147, 1420.06)(272.1246, 17353.57)(273.1285, 3018.72) FindByMolecularFeature C14 H19 N O3 4
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +0.93474996 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone [ C14 H19 N O3, overall=75.91, db=75.91, KEGG ID=C15032, METLIN ID=70526 ] 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +0.93474996 + 271.1172 0.93474996 75.91 C15032 (272.1245, 35153.36)(273.1321, 5965.47) FindByMolecularFeature C14 H19 N O3 4
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=49.67, db=49.67, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ] 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide + 256.1066 1.12475 49.67 C15497 (257.1139, 9451.36)(258.1118, 3158.18)(274.1415, 1890.53) FindByMolecularFeature C11 H16 N2 O5 4 HMDB11648
1,2-Epoxypropane +3.9447498 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 +3.9447498 + 58.0419 3.9447498 47.59 C15508 (59.0492, 7444.97)(117.0911, 5054.68) FindByMolecularFeature C3 H6 O 4
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +3.7925003 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=85.81, db=85.81, CAS ID=10461-27-5, METLIN ID=1573 ] 10461-27-5 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +3.7925003 + 258.1583 3.7925003 85.81 (259.1655, 26522.16)(260.1691, 3936.44) FindByMolecularFeature C12 H19 N O4 4
1,3-Di-(5Z,8Z,11Z,14Z,17Z-icosapentaenoyl)-2-hydroxy-sn-glycerol-d5 1,3-Di-(5Z,8Z,11Z,14Z,17Z-icosapentaenoyl)-2-hydroxy-sn-glycerol-d5 [ C43 H59 D5 O5, overall=45.37, db=45.37, Lipid ID=LMGL02010308, CAS ID=, METLIN ID=4683 ] 1,3-Di-(5Z,8Z,11Z,14Z,17Z-icosapentaenoyl)-2-hydroxy-sn-glycerol-d5 - 665.5113 0.89175004 45.37 (664.504, 7088.51)(665.5004, 5351.73)(666.4942, 5070.64) FindByMolecularFeature C43 H59 D5 O5 4 LMGL02010308
1,3-Dibenzyltetramethyldisiloxane 1,3-Dibenzyltetramethyldisiloxane [ C18 H26 O Si2, overall=39.30, db=39.30, CAS ID=1833-27-8, KEGG ID=C14252, METLIN ID=69912 ] 1833-27-8 1,3-Dibenzyltetramethyldisiloxane + 314.1493 1.3945 39.3 C14252 (315.1565, 16157.06)(316.1546, 7004.08)(317.1624, 2672.5)(332.1888, 3729.66) FindByMolecularFeature C18 H26 O Si2 4
1,4-Dioxane 1,4-Dioxane [ C4 H8 O2, overall=86.34, db=86.34, CAS ID=123-91-1, KEGG ID=C14440, METLIN ID=70063 ] 123-91-1 1,4-Dioxane - 88.0526 3.57025 86.34 C14440 (87.0453, 17173.04)(88.0485, 1092.78) FindByMolecularFeature C4 H8 O2 4
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +3.724 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=78.94, db=78.94, KEGG ID=C15089, METLIN ID=70582 ] 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +3.724 + 273.1011 3.724 78.94 C15089 (274.1083, 31361.0)(275.1124, 6189.0) FindByMolecularFeature C15 H15 N O4 4
1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol -13.1095 1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol [ C33 H48 O3, overall=59.65, db=59.65, Lipid ID=LMST03020529, METLIN ID=42458 ] 1?,25-dihydroxy-11?-phenylvitamin D3 / 1?,25-dihydroxy-11?-phenylcholecalciferol -13.1095 - 492.3649 13.1095 59.65 (491.3572, 9394.51)(492.3603, 2969.53)(493.3577, 1311.5) FindByMolecularFeature C33 H48 O3 4 LMST03020529
1001.2678@0.88899994 1001.2678@0.88899994 - 1001.2678 0.88899994 (1000.2605, 3103.6)(1001.2713, 1669.86)(1002.2499, 3100.94)(1003.2717, 1494.15)(1004.2557, 3760.08) FindByMolecularFeature 4
1045.2365@0.892 1045.2365@0.892 - 1045.2365 0.892 (1044.2291, 5094.73)(1045.2289, 1773.74)(1046.2269, 4313.19)(1047.2269, 1416.54)(1048.2242, 3052.15)(1090.2363, 1985.36) FindByMolecularFeature 4
1047.2349@0.892 1047.2349@0.892 - 1047.2349 0.892 (1046.2333, 5529.65)(1047.2349, 1987.77)(1048.2335, 3891.06)(1049.2333, 1584.32) FindByMolecularFeature 4
1049.2327@0.89124995 1049.2327@0.89124995 - 1049.2327 0.89124995 (1048.2253, 3996.27)(1049.2471, 1242.84)(1050.2273, 2580.7)(1051.2369, 892.47)(1052.2314, 2127.59) FindByMolecularFeature 4
1051.2362@0.89074993 1051.2362@0.89074993 - 1051.2362 0.89074993 (1050.2303, 2594.69)(1051.2196, 1679.55)(1052.2264, 3207.11)(1053.2181, 1880.0) FindByMolecularFeature 4
1055.2439@0.89 1055.2439@0.89 - 1055.2439 0.89 (1054.2366, 2098.23)(1055.2343, 1828.7)(1056.2323, 2269.23)(1057.2584, 1215.15) FindByMolecularFeature 4
1067.2299@0.88925 1067.2299@0.88925 - 1067.2299 0.88925 (1066.2227, 3861.16)(1067.2261, 2562.69)(1068.2213, 3013.42) FindByMolecularFeature 4
1096.2142@0.88925 1096.2142@0.88925 - 1096.2142 0.88925 (1095.202, 2460.11)(1096.2098, 2754.3)(1097.2144, 1928.06) FindByMolecularFeature 4
10-amino-decanoic acid 10-amino-decanoic acid [ C10 H21 N O2, overall=86.86, db=86.86, METLIN ID=35921 ] 10-amino-decanoic acid + 187.1576 4.6505 86.86 (188.1649, 20478.79)(189.168, 2416.85) FindByMolecularFeature C10 H21 N O2 4
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.8967495 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=76.29, db=76.29, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.8967495 - 320.1978 6.8967495 76.29 C09685 (319.1905, 7730.99)(320.1941, 2035.17) FindByMolecularFeature C19 H28 O4 4
10-oxo-nonadecanoic acid 10-oxo-nonadecanoic acid [ C19 H36 O3, overall=52.25, db=52.25, Lipid ID=LMFA01060128, METLIN ID=74766 ] 10-oxo-nonadecanoic acid + 312.2663 13.12125 52.25 (313.2735, 7870.89)(314.2723, 2652.6) FindByMolecularFeature C19 H36 O3 4 LMFA01060128
1134.624@5.97825 1134.624@5.97825 - 1134.624 5.97825 (1133.6167, 4925.72)(1134.6191, 2829.8)(1135.623, 983.61) FindByMolecularFeature 4
1153.1759@0.88975 1153.1759@0.88975 - 1153.1759 0.88975 (1152.1746, 3883.01)(1153.1709, 3433.79)(1154.17, 3594.37)(1155.1709, 3293.16) FindByMolecularFeature 4
1154.1857@0.88925004 1154.1857@0.88925004 - 1154.1857 0.88925004 (1153.1849, 1790.8)(1154.1774, 2305.9)(1155.1765, 1905.45)(1135.162, 1294.21) FindByMolecularFeature 4
1163.1628@0.8895 1163.1628@0.8895 - 1163.1628 0.8895 (1162.1555, 3085.23)(1163.1578, 1881.0)(1164.1554, 2079.38)(1165.1547, 1648.51) FindByMolecularFeature 4
1178.651@6.0415 1178.651@6.0415 - 1178.651 6.0415 (1177.6437, 5066.68)(1178.6467, 3109.34)(1179.6514, 1090.94) FindByMolecularFeature 4
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.6095 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=59.73, db=59.73, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.6095 + 363.2622 10.6095 59.73 (346.2589, 4869.19)(347.2602, 1735.15)(364.2696, 4401.47)(365.2727, 1575.01) FindByMolecularFeature C18 H32 O5 4
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.44025 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=59.69, db=59.69, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.44025 + 345.2531 13.44025 59.69 (346.2591, 4595.72)(347.262, 2114.12) FindByMolecularFeature C18 H32 O5 4
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.443999 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=56.89, db=56.89, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.443999 + 363.2629 13.443999 56.89 (346.259, 5235.29)(347.2604, 2167.9)(364.2691, 4155.68)(365.2721, 1826.22) FindByMolecularFeature C18 H32 O5 4
11-Methyl-9Z,12-tridecadienyl acetate 11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=76.40, db=76.40, Lipid ID=LMFA05000328, METLIN ID=46279 ] 11-Methyl-9Z,12-tridecadienyl acetate + 274.1892 3.64 76.4 (275.1965, 20238.95)(276.1998, 3283.74) FindByMolecularFeature C16 H28 O2 4 LMFA05000328
11S-hydroxy-hexadecanoic acid -11.4225 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=80.92, db=80.92, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid -11.4225 - 272.2345 11.4225 80.92 (271.2271, 3588.44)(272.2302, 753.55) FindByMolecularFeature C16 H32 O3 4
1202.6019@6.9559994 1202.6019@6.9559994 - 1202.6019 6.9559994 (1201.5948, 5467.0)(1202.5974, 4183.25)(1203.598, 3024.59)(1204.603, 1528.9) FindByMolecularFeature 4
1210.6638@6.94725 1210.6638@6.94725 - 1210.6638 6.94725 (1209.6566, 4501.4)(1210.6594, 3283.15)(1211.6584, 1855.16)(1212.6512, 821.98) FindByMolecularFeature 4
1242.6014@6.9465003 1242.6014@6.9465003 - 1242.6014 6.9465003 (1241.5941, 4651.0)(1242.5953, 3579.94)(1243.5995, 1918.76) FindByMolecularFeature 4
125.9619@0.83500004 125.9619@0.83500004 + 125.9619 0.83500004 (143.9954, 4195.83)(269.9569, 5438.49)(270.9547, 1907.77) FindByMolecularFeature 4
1264.5833@6.9475 1264.5833@6.9475 - 1264.5833 6.9475 (1263.576, 4520.21)(1264.5797, 3647.78)(1265.5833, 1721.07) FindByMolecularFeature 4
1266.7028@6.155 1266.7028@6.155 - 1266.7028 6.155 (1265.6956, 4602.97)(1266.6985, 2899.41)(1267.7008, 1324.52) FindByMolecularFeature 4
1310.7291@6.22075 1310.7291@6.22075 - 1310.7291 6.22075 (1309.722, 4576.43)(1310.7257, 2822.77)(1311.7285, 1212.22) FindByMolecularFeature 4
1354.7542@6.2735 1354.7542@6.2735 - 1354.7542 6.2735 (1353.7471, 3415.06)(1354.7512, 2430.75)(1355.755, 945.78) FindByMolecularFeature 4
1393.2526@7.85975 1393.2526@7.85975 - 1393.2526 7.85975 (1392.2452, 2467.27)(1393.2465, 1215.52)(1394.2462, 668.79) FindByMolecularFeature 4
13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One [ C16 H20 O, overall=76.98, db=76.98, CAS ID=, METLIN ID=43709 ] 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One + 250.1327 3.757 76.98 (251.1399, 9437.1)(252.1449, 2124.41) FindByMolecularFeature C16 H20 O 4
15(R),19(R)-hydroxy Prostaglandin F1? 15(R),19(R)-hydroxy Prostaglandin F1? [ C20 H36 O6, overall=46.88, db=46.88, METLIN ID=45620 ] 15(R),19(R)-hydroxy Prostaglandin F1? + 372.2519 12.014501 46.88 (395.2399, 2838.76)(390.2855, 2151.87) FindByMolecularFeature C20 H36 O6 4
15(R)-17-phenyl trinor PGF2? isopropyl ester +7.7815 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=79.30, db=79.30, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester +7.7815 + 430.2696 7.7815 79.3 (453.2582, 2015.23)(431.277, 33015.05)(432.2804, 10105.57)(433.2784, 2713.02) FindByMolecularFeature C26 H38 O5 4
157.9154@0.89175 157.9154@0.89175 + 157.9154 0.89175 (180.9044, 6386.47)(338.8206, 7633.6)(158.9219, 1592.05) FindByMolecularFeature 4
163.8462@1.0175 163.8462@1.0175 - 163.8462 1.0175 (162.839, 96919.06)(163.8397, 2398.65)(164.8361, 32671.62)(165.8364, 930.01) FindByMolecularFeature 4
17-phenoxy trinor PGF2? ethyl amide -10.591 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=51.65, db=51.65, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide -10.591 - 431.2641 10.591 51.65 (430.2608, 2820.43)(476.2611, 7874.67)(477.2664, 2371.81) FindByMolecularFeature C25 H37 N O5 4
17-phenoxy trinor PGF2? ethyl amide -9.70775 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=54.56, db=54.56, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide -9.70775 - 477.2685 9.70775 54.56 (476.2614, 5399.23)(477.266, 1616.88) FindByMolecularFeature C25 H37 N O5 4
19(R)-hydroxy-PGB2 19(R)-hydroxy-PGB2 [ C20 H30 O5, overall=93.40, db=93.40, Lipid ID=LMFA03010167, METLIN ID=36214 ] 19(R)-hydroxy-PGB2 + 350.2094 6.3075 93.4 (333.2062, 1518.54)(351.2166, 19202.35)(352.2211, 4389.71)(353.2259, 1244.61) FindByMolecularFeature C20 H30 O5 4 LMFA03010167
191.116@0.98149997 191.116@0.98149997 + 191.116 0.98149997 (192.1231, 14308.17)(193.125, 1863.32)(194.1181, 10003.04) FindByMolecularFeature 4
1-Aminocyclohexanecarboxylic acid +1.509 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.27, db=87.27, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +1.509 + 143.0948 1.509 87.27 (144.1022, 160719.2)(145.1055, 13196.79) FindByMolecularFeature C7 H13 N O2 4 HMDB02279
1-Epideacetylbowdensine +3.462 1-Epideacetylbowdensine [ C19 H23 N O6, overall=65.71, db=65.71, KEGG ID=C12169, METLIN ID=69339 ] 1-Epideacetylbowdensine +3.462 + 361.1532 3.462 65.71 C12169 (362.1605, 9827.62)(363.1644, 2878.19)(364.1554, 1768.54) FindByMolecularFeature C19 H23 N O6 4
1-O-Methyl-myo-inositol 1-O-Methyl-myo-inositol [ C7 H14 O6, overall=44.79, db=44.79, CAS ID=, KEGG ID=C03659, METLIN ID=63285 ] 1-O-Methyl-myo-inositol + 194.0784 1.00675 44.79 C03659 (217.068, 9972.95)(195.0801, 9921.23)(196.0777, 3213.17)(212.1121, 10423.75)(389.1596, 2693.44) FindByMolecularFeature C7 H14 O6 4
1-Pyrroline 1-Pyrroline [ C4 H7 N, overall=87.93, db=87.93, CAS ID=5724-81-2, KEGG ID=C15668, METLIN ID=71009 ] 5724-81-2 1-Pyrroline + 69.0576 1.045 87.93 C15668 (70.065, 48090.55)(71.0682, 2290.59) FindByMolecularFeature C4 H7 N 4
2-(N-morpholino)ethanesulfonic acid -2.18775 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=97.14, db=97.14, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid -2.18775 - 255.0772 2.18775 97.14 (254.0699, 38906.36)(255.0729, 4697.07)(256.069, 1975.71) FindByMolecularFeature C6 H13 N O4 S 4
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate [ C22 H24 O4, overall=52.32, db=52.32, KEGG ID=C15055, METLIN ID=70549 ] 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate + 352.1702 3.4175 52.32 C15055 (353.1775, 4641.63)(354.1739, 479.19)(355.1746, 1460.96) FindByMolecularFeature C22 H24 O4 4
2,4,6,8,10-dodecapentaenal +1.08825 2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=36.41, db=36.41, Lipid ID=LMFA06000073, METLIN ID=75350 ] 2,4,6,8,10-dodecapentaenal +1.08825 + 174.1029 1.08825 36.41 (157.0973, 10975.92)(197.0905, 1545.22)(175.1102, 43020.85) FindByMolecularFeature C12 H14 O 4 LMFA06000073
2,4-Diamino-6,7-dimethoxyquinazoline +3.1782498 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=71.72, db=71.72, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +3.1782498 + 220.096 3.1782498 71.72 (203.092, 4597.9)(243.0856, 10679.05)(221.1028, 8838.34)(238.1297, 26384.27)(239.1358, 4712.41)(441.1985, 2196.75) FindByMolecularFeature C10 H12 N4 O2 4
2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid 2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid [ C18 H29 N O6, overall=54.47, db=54.47, CAS ID=109791-17-5, METLIN ID=1357 ] 109791-17-5 2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid + 372.226 13.440499 54.47 (373.2333, 4617.93)(374.2329, 1636.1) FindByMolecularFeature C18 H29 N O6 4
20?-Dihydroprednisolone +10.292999 20?-Dihydroprednisolone [ C21 H30 O5, overall=47.62, db=47.62, CAS ID=2299-46-9, METLIN ID=2069 ] 2299-46-9 20?-Dihydroprednisolone +10.292999 + 340.2245 10.292999 47.62 (323.2186, 1955.8)(363.2166, 2394.13)(341.2319, 1823.03) FindByMolecularFeature C21 H30 O5 4
20-Dihydrodexamethasone -8.57475 20-Dihydrodexamethasone [ C22 H31 F O5, overall=94.48, db=94.48, CAS ID=55879-48-6, METLIN ID=614 ] 55879-48-6 20-Dihydrodexamethasone -8.57475 - 454.2375 8.57475 94.48 (453.23, 61440.57)(454.2329, 15726.32)(455.2329, 4779.03)(456.2326, 829.22) FindByMolecularFeature C22 H31 F O5 4
223.8761@0.88475 223.8761@0.88475 - 223.8761 0.88475 (446.7499, 1903.64)(222.8678, 5356.29) FindByMolecularFeature 4
295.8099@0.8855 295.8099@0.8855 - 295.8099 0.8855 (650.6313, 7611.99)(651.6441, 1574.08)(652.6223, 3125.43)(294.8046, 6857.92) FindByMolecularFeature 4
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.9409999 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=47.00, db=47.00, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ] 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.9409999 + 209.0906 0.9409999 47 C16850 (192.087, 5262.27)(210.098, 3370.43) FindByMolecularFeature C7 H13 N O5 4
2-Amino-5-oxohexanoate +2.9795 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=82.30, db=82.30, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +2.9795 + 145.0744 2.9795 82.3 C05825 (168.0643, 2932.13)(146.0817, 12594.42)(147.0842, 1280.21) FindByMolecularFeature C6 H11 N O3 4
2-Dehydro-3-deoxy-L-rhamnonate +1.17475 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=42.74, db=42.74, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate +1.17475 + 162.0537 1.17475 42.74 C03979 (185.043, 15346.24)(163.0604, 2525.81)(180.0874, 7680.04)(325.1144, 1460.06) FindByMolecularFeature C6 H10 O5 4
2-Dehydro-3-deoxy-L-rhamnonate -1.619 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=47.28, db=47.28, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate -1.619 - 162.053 1.619 47.28 C03979 (323.0978, 3265.04)(324.1008, 638.45)(161.0453, 6291.95) FindByMolecularFeature C6 H10 O5 4
2'-Deoxyuridine -1.38975 2'-Deoxyuridine [ C9 H12 N2 O5, overall=43.58, db=43.58, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine -1.38975 - 228.0751 1.38975 43.58 C00526 (515.1618, 2530.12)(227.0665, 2015.57)(273.0738, 4453.8) FindByMolecularFeature C9 H12 N2 O5 4
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=85.19, db=85.19, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol + 167.1064 1.86275 85.19 C10916 (168.1137, 24235.53)(169.1161, 2815.14) FindByMolecularFeature C8 H13 N3 O 4
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.3945 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=69.58, db=69.58, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.3945 + 167.1062 1.3945 69.58 C10916 (168.1135, 19261.51)(169.1098, 756.72)(185.1372, 2191.52) FindByMolecularFeature C8 H13 N3 O 4
2E,8E-Undecadiene-4,6-diynoic acid +1.1215 2E,8E-Undecadiene-4,6-diynoic acid [ C11 H10 O2, overall=40.46, db=40.46, Lipid ID=LMFA01030751, METLIN ID=74341 ] 2E,8E-Undecadiene-4,6-diynoic acid +1.1215 + 174.0667 1.1215 40.46 (197.0561, 7623.88)(175.0725, 5290.06) FindByMolecularFeature C11 H10 O2 4 LMFA01030751
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=84.85, db=84.85, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate - 228.0629 1.38625 84.85 C06581 (227.0571, 3226.77)(228.0577, 1018.07)(287.0768, 71704.49)(288.0804, 9972.94) FindByMolecularFeature C10 H12 O6 4
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.41425 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=83.00, db=83.00, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.41425 - 228.0633 3.41425 83 C06581 (227.0558, 10065.53)(228.0588, 1426.45)(273.0601, 819.19)(209.0448, 953.59) FindByMolecularFeature C10 H12 O6 4
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate [ C12 H11 N O4, overall=56.52, db=56.52, KEGG ID=C08062, METLIN ID=66796 ] 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate + 250.0962 1.189 56.52 C08062 (251.1035, 10495.01)(252.1043, 3154.62) FindByMolecularFeature C12 H11 N O4 4
2-Keto-3-deoxyoctonate (KDO) 2-Keto-3-deoxyoctonate (KDO) [ C8 H14 O8, overall=39.01, db=39.01, CAS ID=, METLIN ID=4143 ] 2-Keto-3-deoxyoctonate (KDO) + 238.068 1.0002501 39.01 (261.0566, 4182.24)(256.1016, 3256.94)(257.1102, 1918.0) FindByMolecularFeature C8 H14 O8 4
2-methyl-3-oxo-propanoic acid 2-methyl-3-oxo-propanoic acid [ C4 H6 O3, overall=47.32, db=47.32, Lipid ID=LMFA01060193, METLIN ID=74801, HMP ID=HMDB01172 ] 2-methyl-3-oxo-propanoic acid - 102.0319 1.387 47.32 (203.0587, 2192.27)(263.0769, 2764.87)(249.06, 2425.47)(101.0255, 1168.7)(161.0458, 3437.0)(147.0301, 26712.11) FindByMolecularFeature C4 H6 O3 4 HMDB01172 LMFA01060193
2-Naphthylalanine 2-Naphthylalanine [ C13 H13 N O2, overall=63.26, db=63.26, CAS ID=58438-03-2, METLIN ID=1387 ] 58438-03-2 2-Naphthylalanine + 215.0954 3.9627502 63.26 (216.1034, 11131.05)(217.1067, 2458.74)(218.1024, 1764.39) FindByMolecularFeature C13 H13 N O2 4
3-(3,4-Dihydroxyphenyl)pyruvate 3-(3,4-Dihydroxyphenyl)pyruvate [ C9 H8 O5, overall=74.11, db=74.11, CAS ID=, KEGG ID=C04045, METLIN ID=63507 ] 3-(3,4-Dihydroxyphenyl)pyruvate + 218.0196 0.93874997 74.11 C04045 (219.0272, 68683.41)(220.0311, 4826.0)(221.0264, 6036.36) FindByMolecularFeature C9 H8 O5 4
3-(N-Nitrosomethylamino)propionitrile 3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=46.21, db=46.21, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ] 60153-49-3 3-(N-Nitrosomethylamino)propionitrile + 113.059 1.049 46.21 C19280 (136.0484, 33020.26)(137.0515, 2201.6)(249.1088, 7717.23)(114.0662, 225548.17)(115.0717, 10889.25)(244.1552, 1582.23)(227.1264, 282619.47)(228.1372, 30757.75)(229.1311, 33494.65) FindByMolecularFeature C4 H7 N3 O 4
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.9282503 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=78.01, db=78.01, METLIN ID=42939 ] 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.9282503 - 400.227 7.9282503 78.01 (399.2197, 10135.2)(400.2231, 2676.12)(401.2174, 1048.03) FindByMolecularFeature C24 H32 O5 4
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.4415 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=57.90, db=57.90, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.4415 + 390.277 13.4415 57.9 C11637 (391.2843, 4768.83)(392.2892, 2361.32) FindByMolecularFeature C24 H38 O4 4
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +7.7832503 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=88.73, db=88.73, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +7.7832503 + 390.2765 7.7832503 88.73 C11637 (391.2853, 28176.89)(392.2886, 7663.53)(393.2836, 2064.68)(408.3076, 6245.01)(781.561, 9737.05)(782.5642, 5356.65)(783.5691, 1730.95) FindByMolecularFeature C24 H38 O4 4
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.556749 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=71.15, db=71.15, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -9.556749 - 390.2756 9.556749 71.15 C11637 (389.2682, 4213.77)(390.2719, 1365.88)(435.274, 1991.91) FindByMolecularFeature C24 H38 O4 4
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -8.99525 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=95.42, db=95.42, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -8.99525 - 392.2912 8.99525 95.42 (783.5749, 881.6)(391.2841, 31018.59)(392.2874, 8495.2)(393.2908, 1382.17)(437.2892, 15255.49)(438.2934, 4463.13)(439.2947, 871.88) FindByMolecularFeature C24 H40 O4 4
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=74.27, db=74.27, METLIN ID=43065 ] 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid + 465.3449 10.017 74.27 (466.353, 5238.02)(467.3568, 1889.28) FindByMolecularFeature C27 H44 O5 4
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.87575 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=81.35, db=81.35, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.87575 + 406.2718 7.87575 81.35 (389.2688, 12405.5)(390.2725, 3152.05)(391.2796, 2492.27)(429.2619, 5792.94)(430.2653, 1937.46)(835.532, 8609.65)(836.5351, 4582.89)(837.5424, 5665.6)(838.5502, 2308.31)(407.2795, 9021.25)(408.2825, 3023.12)(424.3057, 34237.4)(425.3092, 9765.88)(813.5495, 4881.83)(814.5516, 2724.47)(815.5648, 3780.35)(816.5687, 1620.12) FindByMolecularFeature C24 H38 O5 4
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.462999 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.52, db=99.52, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.462999 + 406.272 8.462999 99.52 (389.2685, 16839.85)(390.2716, 4763.96)(429.2611, 54277.85)(430.2648, 15910.01)(431.2673, 2620.09)(835.5328, 27782.29)(836.5356, 13731.94)(837.5403, 4600.12)(407.2794, 134996.9)(408.2823, 36623.13)(409.2853, 6276.07)(830.5773, 5105.26)(831.5807, 2778.65) FindByMolecularFeature C24 H38 O5 4
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +10.62175 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=78.50, db=78.50, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +10.62175 + 372.2663 10.62175 78.5 (355.2626, 13607.15)(356.2666, 4570.02)(373.274, 14471.51)(374.2778, 4492.98) FindByMolecularFeature C24 H36 O3 4
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.8745 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=62.43, db=62.43, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.8745 + 372.2659 7.8745 62.43 (355.2616, 3597.41)(373.2736, 6260.94)(374.2767, 1986.53)(375.2849, 2225.65) FindByMolecularFeature C24 H36 O3 4
3-?-hydroxyandrost-5-en-17-one sulfate 3-?-hydroxyandrost-5-en-17-one sulfate [ C19 H28 O5 S, overall=94.33, db=94.33, CAS ID=, METLIN ID=4095 ] 3-?-hydroxyandrost-5-en-17-one sulfate - 414.17 6.1192503 94.33 (413.1627, 177379.55)(414.166, 40104.97)(415.1637, 10583.34)(416.1651, 2291.55) FindByMolecularFeature C19 H28 O5 S 4
327.1343@1.3975 327.1343@1.3975 + 327.1343 1.3975 (328.1435, 3803.48)(329.1379, 1798.69)(345.167, 4757.41)(346.1661, 2084.72) FindByMolecularFeature 4
391.7139@0.89274997 391.7139@0.89274997 - 391.7139 0.89274997 (782.4158, 4199.62)(783.4151, 3177.11)(784.4122, 2794.46)(390.7086, 6707.39) FindByMolecularFeature 4
3-Amino-L-Tyrosine +4.00475 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=30.38, db=30.38, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine +4.00475 + 196.0832 4.00475 30.38 (219.0749, 1608.63)(197.0902, 7604.59)(198.083, 1532.49)(199.0951, 2539.72)(393.1721, 1402.4) FindByMolecularFeature C9 H12 N2 O3 4
3b,16a-Dihydroxyandrostenone sulfate 3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=66.50, db=66.50, Lipid ID=LMST05020022, METLIN ID=57974 ] 3b,16a-Dihydroxyandrostenone sulfate - 384.1597 6.2265 66.5 (383.1524, 3476.18)(384.1548, 1116.66)(385.1634, 778.92) FindByMolecularFeature C19 H28 O6 S 4 LMST05020022
3-Deoxyguanosine -3.082 3-Deoxyguanosine [ C10 H13 N5 O4, overall=85.61, db=85.61, CAS ID=3608-58-0, METLIN ID=4149 ] 3608-58-0 3-Deoxyguanosine -3.082 - 267.0967 3.082 85.61 (266.0894, 11510.57)(267.0929, 1509.65) FindByMolecularFeature C10 H13 N5 O4 4
3E-tetradecenoic acid 3E-tetradecenoic acid [ C14 H26 O2, overall=74.25, db=74.25, METLIN ID=34911 ] 3E-tetradecenoic acid + 248.176 10.161 74.25 (249.1832, 7941.22)(250.1861, 1809.99) FindByMolecularFeature C14 H26 O2 4
3-Hydroxy-4H-pyrid-4-one 3-Hydroxy-4H-pyrid-4-one [ C5 H5 N O2, overall=21.34, db=21.34, CAS ID=1121-23-9, KEGG ID=C03927, METLIN ID=66081 ] 1121-23-9 3-Hydroxy-4H-pyrid-4-one + 111.0299 0.92824996 21.34 C03927 (134.0189, 8006.95)(112.0376, 4520.16) FindByMolecularFeature C5 H5 N O2 4
3-Hydroxy-OPC4-CoA 3-Hydroxy-OPC4-CoA [ C35 H56 N7 O19 P3 S, overall=51.55, db=51.55, CAS ID=, KEGG ID=C16337, METLIN ID=63353 ] 3-Hydroxy-OPC4-CoA - 1003.258 0.8905 51.55 C16337 (1002.2507, 3861.54)(1003.2584, 2161.85)(1004.2518, 3056.12)(1005.2685, 1698.27)(1006.2614, 2289.18) FindByMolecularFeature C35 H56 N7 O19 P3 S 4
3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol +4.49325 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol [ C20 H24 O2, overall=85.04, db=85.04, KEGG ID=C15063, METLIN ID=70557 ] 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol +4.49325 + 318.1583 4.49325 85.04 C15063 (319.1656, 25456.27)(320.1688, 6142.03)(321.1755, 2070.13) FindByMolecularFeature C20 H24 O2 4
3-methyl-adipic acid +4.7 3-methyl-adipic acid [ C7 H12 O4, overall=85.47, db=85.47, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid +4.7 + 160.074 4.7 85.47 (183.0632, 19374.76)(184.0667, 1846.1)(161.0814, 4817.84)(178.1081, 4745.23) FindByMolecularFeature C7 H12 O4 4 HMDB00555 LMFA01170095
3-Methylorsellinic Acid 3-Methylorsellinic Acid [ C9 H10 O4, overall=59.08, db=59.08, CAS ID=4707-46-4, METLIN ID=43818 ] 4707-46-4 3-Methylorsellinic Acid + 177.103 1.3975 59.08 (200.0934, 13335.84)(201.0924, 2458.47)(178.1065, 10865.23)(179.1174, 4223.46)(180.0969, 5792.76) FindByMolecularFeature C9 H10 O4 4
3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol [ C40 H68 O15, overall=43.22, db=43.22, Lipid ID=LMST01080071, METLIN ID=84222 ] 3-O-(Glcb)-6-O-(Glcb)-(25R)-5alpha-spirostan-3beta,6alpha,23S-triol + 788.4497 0.9005 43.22 (811.4298, 3308.48)(812.4117, 3022.23)(813.4277, 3086.29)(789.4611, 6949.52)(806.4823, 5923.05) FindByMolecularFeature C40 H68 O15 4 LMST01080071
3-O-Methylrimiterol +1.7082499 3-O-Methylrimiterol [ C13 H19 N O3, overall=88.33, db=88.33, CAS ID=32459-45-3, METLIN ID=2336 ] 32459-45-3 3-O-Methylrimiterol +1.7082499 + 259.1175 1.7082499 88.33 (260.1248, 114086.94)(261.1302, 14516.33)(262.1301, 5189.94) FindByMolecularFeature C13 H19 N O3 4
3-Oxo-5alpha-cholan-24-oic Acid 3-Oxo-5alpha-cholan-24-oic Acid [ C24 H38 O3, overall=83.66, db=83.66, Lipid ID=LMST04010128, METLIN ID=84442 ] 3-Oxo-5alpha-cholan-24-oic Acid + 374.2804 7.875 83.66 (357.2786, 15370.16)(358.2821, 4125.44)(397.2688, 2611.58)(375.2876, 2201.82)(392.3156, 4726.01)(393.3203, 1464.59) FindByMolecularFeature C24 H38 O3 4 LMST04010128
3-Oxo-5alpha-cholan-24-oic Acid -12.094251 3-Oxo-5alpha-cholan-24-oic Acid [ C24 H38 O3, overall=54.41, db=54.41, Lipid ID=LMST04010128, METLIN ID=84442 ] 3-Oxo-5alpha-cholan-24-oic Acid -12.094251 - 374.2802 12.094251 54.41 (373.273, 3676.37)(374.2775, 1482.88)(375.2753, 910.48)(419.278, 1890.08)(420.2821, 993.29)(421.2788, 1074.47) FindByMolecularFeature C24 H38 O3 4 LMST04010128
3-oxo-nonanoic acid +3.24375 3-oxo-nonanoic acid [ C9 H16 O3, overall=85.59, db=85.59, METLIN ID=35844 ] 3-oxo-nonanoic acid +3.24375 + 189.1371 3.24375 85.59 (172.1336, 3138.0)(190.1443, 17704.64)(191.1476, 2032.09) FindByMolecularFeature C9 H16 O3 4
3-oxo-nonanoic acid +6.401 3-oxo-nonanoic acid [ C9 H16 O3, overall=47.55, db=47.55, METLIN ID=35844 ] 3-oxo-nonanoic acid +6.401 + 172.1103 6.401 47.55 (367.2099, 1728.51)(173.1179, 2453.9)(362.2536, 2848.09) FindByMolecularFeature C9 H16 O3 4
4-(1-piperazinyl)-1H-Indole +1.6235 4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=43.76, db=43.76, CAS ID=255714-24-0, METLIN ID=44966 ] 255714-24-0 4-(1-piperazinyl)-1H-Indole +1.6235 + 200.1191 1.6235 43.76 (223.1089, 62523.56)(201.1251, 3106.97) FindByMolecularFeature C12 H14 N3 4
4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol [ C11 H16 O3, overall=84.48, db=84.48, CAS ID=64111-03-1, METLIN ID=1266 ] 64111-03-1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol - 242.1149 5.37175 84.48 (241.1077, 13357.17)(242.1113, 2048.8) FindByMolecularFeature C11 H16 O3 4
4,10-undecadiynal +5.192 4,10-undecadiynal [ C11 H14 O, overall=74.95, db=74.95, Lipid ID=LMFA06000070, METLIN ID=75348 ] 4,10-undecadiynal +5.192 + 145.0791 5.192 74.95 (163.112, 12478.61)(164.1178, 1959.18)(308.1956, 2152.73) FindByMolecularFeature C11 H14 O 4 LMFA06000070
4,5'-Dimethylangelicin 4,5'-Dimethylangelicin [ C13 H10 O3, overall=80.63, db=80.63, CAS ID=4063-41-6, KEGG ID=C19405, METLIN ID=73108 ] 4063-41-6 4,5'-Dimethylangelicin + 231.0908 4.5565 80.63 C19405 (232.0977, 20683.9)(233.1013, 3612.03) FindByMolecularFeature C13 H10 O3 4
4,5-hexadienal 4,5-hexadienal [ C6 H8 O, overall=41.89, db=41.89, Lipid ID=LMFA06000007, METLIN ID=75296 ] 4,5-hexadienal + 96.0578 1.19275 41.89 (215.1037, 2496.77)(97.0657, 3658.62)(114.0912, 2091.09) FindByMolecularFeature C6 H8 O 4 LMFA06000007
401.6985@0.894 401.6985@0.894 - 401.6985 0.894 (848.3944, 3204.65)(849.3793, 1742.55)(850.3877, 4786.77)(851.382, 3359.24)(852.3815, 6511.17)(400.6909, 12388.86) FindByMolecularFeature 4
450.7733@5.9245 450.7733@5.9245 + 450.7733 5.9245 (451.7808, 66383.0)(452.7834, 10211.77)(902.5527, 35343.13)(903.556, 15973.42)(904.5597, 4996.14) FindByMolecularFeature 4
459.7889@5.923 459.7889@5.923 + 459.7889 5.923 (460.7961, 629093.25)(461.7988, 50082.61) FindByMolecularFeature 4
463.6522@0.89225006 463.6522@0.89225006 - 463.6522 0.89225006 (972.3067, 4658.29)(973.3226, 3109.93)(974.3071, 3919.74)(462.6435, 18601.01) FindByMolecularFeature 4
464.7709@5.68075 464.7709@5.68075 + 464.7709 5.68075 (465.7781, 13317.96)(466.7819, 2542.9)(930.5474, 4511.35)(931.5491, 2135.32) FindByMolecularFeature 4
4-Dimethylamino-L-phenylalanine +2.5247502 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=83.34, db=83.34, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +2.5247502 + 208.1219 2.5247502 83.34 C18619 (209.129, 23157.43)(210.1328, 3430.5) FindByMolecularFeature C11 H16 N2 O2 4
4-Dimethylamino-L-phenylalanine +3.0612497 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=85.53, db=85.53, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +3.0612497 + 225.1483 3.0612497 85.53 C18619 (226.1556, 35299.7)(227.1579, 4812.73) FindByMolecularFeature C11 H16 N2 O2 4
4-Hydroxy-L-proline 4-Hydroxy-L-proline [ C5 H9 N O3, overall=47.12, db=47.12, CAS ID=30724-02-8, KEGG ID=C01015, METLIN ID=58354, HMP ID=HMDB06055 ] 30724-02-8 4-Hydroxy-L-proline + 149.0677 0.98575 47.12 C01015 (132.0658, 9472.22)(321.1287, 3354.63)(150.0763, 7789.82)(299.1406, 3040.03) FindByMolecularFeature C5 H9 N O3 4 HMDB06055
4-Hydroxyphenyllactic acid 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=46.93, db=46.93, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid + 182.0605 3.5837502 46.93 (183.0652, 2453.72)(200.0921, 5173.24)(382.1617, 2243.13) FindByMolecularFeature C9 H10 O4 4
4-Pyridoxic acid 4-Pyridoxic acid [ C8 H9 N O4, overall=72.86, db=72.86, CAS ID=82-82-6, KEGG ID=C00847, METLIN ID=239, HMP ID=HMDB00017 ] 82-82-6 4-Pyridoxic acid + 183.056 1.181 72.86 C00847 (184.0619, 17914.29)(185.0658, 2155.2)(201.0891, 1631.11) FindByMolecularFeature C8 H9 N O4 4 HMDB00017
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone -4.33625 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=71.21, db=71.21, Lipid ID=LMPK12140637, METLIN ID=53114 ] 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone -4.33625 - 362.0994 4.33625 71.21 (361.0952, 4433.39)(362.0983, 864.35) FindByMolecularFeature C18 H18 O8 4 LMPK12140637
5?-Cyprinolsulfate 5?-Cyprinolsulfate [ C27 H48 O8 S, overall=79.33, db=79.33, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ] 5?-Cyprinolsulfate + 549.3361 5.0649996 79.33 C05468 (550.3434, 55858.39)(551.3464, 14495.2)(552.3494, 3798.18) FindByMolecularFeature C27 H48 O8 S 4 LMST05020004
503.8157@6.0769997 503.8157@6.0769997 + 503.8157 6.0769997 (504.823, 455732.03)(505.825, 41636.9)(506.8171, 2563.22) FindByMolecularFeature 4
508.8022@6.1307497 508.8022@6.1307497 + 508.8022 6.1307497 (509.8142, 4834.6)(510.8194, 2481.18)(526.836, 329602.5)(527.8387, 32983.05)(528.8295, 2112.55) FindByMolecularFeature 4
512.6485@6.3925 512.6485@6.3925 + 512.6485 6.3925 (513.6557, 57054.77)(514.6532, 1995.22) FindByMolecularFeature 4
517.9034@0.82974994 517.9034@0.82974994 - 517.9034 0.82974994 (516.896, 6244.87)(517.898, 3425.88)(518.8938, 3568.12)(519.8973, 1035.9)(520.8924, 920.03) FindByMolecularFeature 4
521.6103@0.89525 521.6103@0.89525 - 521.6103 0.89525 (1088.2184, 2379.26)(1089.2251, 1406.38)(1090.2228, 1884.66)(520.6029, 21371.13) FindByMolecularFeature 4
525.6039@0.89274997 525.6039@0.89274997 - 525.6039 0.89274997 (1096.2052, 3010.72)(1097.2064, 2397.28)(1098.2041, 2811.32)(1099.2137, 1509.03)(1100.2074, 2341.12)(524.5968, 4617.46) FindByMolecularFeature 4
529.7304@0.88225 529.7304@0.88225 - 529.7304 0.88225 (528.7231, 9928.36)(529.7183, 1470.34)(530.7201, 19304.88)(531.7165, 2233.81)(532.7168, 15850.24) FindByMolecularFeature 4
530.8196@6.32625 530.8196@6.32625 + 530.8196 6.32625 (531.827, 30290.98)(532.8286, 3672.29) FindByMolecularFeature 4
547.8416@6.212 547.8416@6.212 + 547.8416 6.212 (548.8489, 259673.0)(549.8515, 24012.24)(550.8444, 1851.36) FindByMolecularFeature 4
552.8332@6.3955 552.8332@6.3955 + 552.8332 6.3955 (553.8405, 21846.17)(554.8406, 3132.62) FindByMolecularFeature 4
556.6744@6.5225 556.6744@6.5225 + 556.6744 6.5225 (557.6817, 46223.62)(558.6817, 1934.97) FindByMolecularFeature 4
568.8501@6.627 568.8501@6.627 + 568.8501 6.627 (569.8573, 16311.96)(570.8587, 2698.12) FindByMolecularFeature 4
571.6255@0.88725 571.6255@0.88725 - 571.6255 0.88725 (1142.235, 2149.2)(570.6187, 13612.68)(571.6089, 1258.31)(572.6153, 12397.17)(573.6093, 1332.02) FindByMolecularFeature 4
591.7051@0.8915 591.7051@0.8915 + 591.7051 0.8915 (574.7054, 7343.99)(592.7109, 7359.51) FindByMolecularFeature 4
595.5426@0.89225006 595.5426@0.89225006 - 595.5426 0.89225006 (1236.0851, 1548.44)(594.5416, 6263.17)(595.5619, 2483.76)(596.5509, 5351.55) FindByMolecularFeature 4
595.6709@0.883 595.6709@0.883 - 595.6709 0.883 (594.6687, 5349.79)(595.6891, 1577.08)(576.6521, 7520.71) FindByMolecularFeature 4
5-Acetoxypalisadin B -5.026 5-Acetoxypalisadin B [ C16 H24 Br2 O3, overall=63.21, db=63.21, METLIN ID=65388 ] 5-Acetoxypalisadin B -5.026 - 422.0097 5.026 63.21 (421.0011, 1849.78)(467.0079, 4216.43)(468.0091, 1253.66)(469.0056, 4166.12)(470.008, 716.59)(471.0145, 1588.76) FindByMolecularFeature C16 H24 Br2 O3 4
5-Azacytidine 5-Azacytidine [ C8 H12 N4 O5, overall=56.24, db=56.24, CAS ID=320-67-2, METLIN ID=44066 ] 320-67-2 5-Azacytidine + 261.105 3.3017497 56.24 (262.1124, 16069.32)(263.1144, 3013.26) FindByMolecularFeature C8 H12 N4 O5 4
5'-Deoxy-5'-fluoroadenosine +1.396 5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=82.37, db=82.37, KEGG ID=C19766, METLIN ID=73343 ] 5'-Deoxy-5'-fluoroadenosine +1.396 + 247.1075 1.396 82.37 C19766 (270.0986, 14496.87)(271.1009, 1991.78)(248.1155, 11646.94)(249.1165, 2831.7)(495.2197, 2978.99)(496.2074, 1220.23) FindByMolecularFeature C10 H12 F N5 O3 4
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.4015 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=77.60, db=77.60, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.4015 + 142.0636 1.4015 77.6 (143.0708, 67020.53)(144.075, 8298.48)(160.0995, 7753.76)(161.0968, 1509.04) FindByMolecularFeature C7 H10 O3 4 LMFA01050262
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.3979998 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=84.97, db=84.97, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.3979998 + 142.0634 3.3979998 84.97 (125.061, 1774.54)(143.0707, 23958.17)(144.0736, 1358.54) FindByMolecularFeature C7 H10 O3 4 LMFA01050262
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.6555 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=47.30, db=47.30, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.6555 + 142.0633 3.6555 47.3 (125.0611, 1317.23)(165.055, 3735.63)(143.0705, 7546.08)(160.0982, 1237.92)(302.1656, 1628.82) FindByMolecularFeature C7 H10 O3 4 LMFA01050262
5-Methyl-2-furaldehyde 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=47.56, db=47.56, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde + 110.0369 0.92950004 47.56 C11115 (111.044, 4575.47)(128.0707, 12846.89) FindByMolecularFeature C6 H6 O2 4
5-Methyl-2-furaldehyde +3.182 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=47.02, db=47.02, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde +3.182 + 110.0376 3.182 47.02 C11115 (111.0441, 3733.8)(128.0709, 4794.3)(238.1101, 3391.75) FindByMolecularFeature C6 H6 O2 4
5'-O-beta-D-Glucosylpyridoxine +1.62275 5'-O-beta-D-Glucosylpyridoxine [ C14 H21 N O8, overall=46.63, db=46.63, KEGG ID=C03996, METLIN ID=66097 ] 5'-O-beta-D-Glucosylpyridoxine +1.62275 + 331.1272 1.62275 46.63 C03996 (314.1265, 3197.67)(332.1387, 3726.28)(349.1611, 4884.78) FindByMolecularFeature C14 H21 N O8 4
6,7-Dimethyl-8-(1-D-ribityl)lumazine 6,7-Dimethyl-8-(1-D-ribityl)lumazine [ C13 H18 N4 O6, overall=76.93, db=76.93, CAS ID=2535-20-8, KEGG ID=C04332, METLIN ID=3455 ] 2535-20-8 6,7-Dimethyl-8-(1-D-ribityl)lumazine + 348.1033 1.14 76.93 C04332 (349.1106, 23718.4)(350.1158, 4295.02) FindByMolecularFeature C13 H18 N4 O6 4
603.7064@0.87925005 603.7064@0.87925005 - 603.7064 0.87925005 (602.6992, 8995.84)(603.7166, 1669.84)(604.6959, 4462.02) FindByMolecularFeature 4
607.5519@0.89400005 607.5519@0.89400005 - 607.5519 0.89400005 (606.5446, 4347.35)(607.5409, 2769.0)(608.5435, 2169.26) FindByMolecularFeature 4
615.5641@0.89299995 615.5641@0.89299995 - 615.5641 0.89299995 (614.5569, 3837.76)(615.5615, 915.25)(616.552, 13965.01)(617.5508, 4624.02)(618.5485, 25197.3)(619.5477, 7252.28)(620.5457, 25616.12)(621.5451, 5045.28)(622.543, 14186.57)(623.5506, 1259.68)(624.5417, 8262.03)(596.5389, 9177.61)(597.5567, 4632.55)(598.5499, 6338.05) FindByMolecularFeature 4
619.6794@0.8815 619.6794@0.8815 - 619.6794 0.8815 (618.6721, 4350.9)(619.658, 1813.53)(620.6578, 2781.82) FindByMolecularFeature 4
635.7208@6.35475 635.7208@6.35475 + 635.7208 6.35475 (636.7281, 44941.31)(637.7304, 4236.07) FindByMolecularFeature 4
637.6163@0.884 637.6163@0.884 - 637.6163 0.884 (636.609, 6111.76)(637.604, 1180.21)(638.6049, 7030.09)(639.5998, 1415.56)(640.6022, 5877.39) FindByMolecularFeature 4
649.534@0.8915 649.534@0.8915 - 649.534 0.8915 (648.529, 8872.04)(649.5263, 7104.43)(650.5242, 7057.08)(651.5247, 3904.25)(652.5173, 3504.14) FindByMolecularFeature 4
658.7328@6.8405 658.7328@6.8405 + 658.7328 6.8405 (659.7401, 19238.87)(660.7431, 4486.39) FindByMolecularFeature 4
677.7311@0.87725 677.7311@0.87725 - 677.7311 0.87725 (676.7237, 14016.81)(677.7239, 2192.98)(678.7192, 9345.33)(679.7191, 1936.33)(680.707, 4648.03) FindByMolecularFeature 4
683.5087@0.89224994 683.5087@0.89224994 - 683.5087 0.89224994 (682.5014, 5051.6)(683.5009, 4181.67)(684.4961, 6539.81) FindByMolecularFeature 4
694.4231@6.49725 694.4231@6.49725 + 694.4231 6.49725 (695.4304, 71908.54)(696.4339, 7315.79) FindByMolecularFeature 4
6-Acetyl-D-glucose -1.076 6-Acetyl-D-glucose [ C8 H14 O7, overall=47.48, db=47.48, KEGG ID=C02655, METLIN ID=65808 ] 6-Acetyl-D-glucose -1.076 - 222.0736 1.076 47.48 C02655 (221.0665, 3134.58)(281.0873, 2767.53)(267.0717, 1648.72) FindByMolecularFeature C8 H14 O7 4
6-Benzylaminopurine +1.798 6-Benzylaminopurine [ C12 H11 N5, overall=82.57, db=82.57, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +1.798 + 225.1009 1.798 82.57 C11263 (226.1081, 11604.8)(227.1115, 2106.99)(243.1348, 3254.36) FindByMolecularFeature C12 H11 N5 4
6-Benzylaminopurine +4.10725 6-Benzylaminopurine [ C12 H11 N5, overall=62.03, db=62.03, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +4.10725 + 225.1018 4.10725 62.03 C11263 (248.0906, 2723.81)(226.1093, 10097.52)(227.1217, 945.83) FindByMolecularFeature C12 H11 N5 4
6-Benzylaminopurine +5.808 6-Benzylaminopurine [ C12 H11 N5, overall=47.62, db=47.62, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +5.808 + 225.1014 5.808 47.62 C11263 (248.0906, 7575.86)(249.1018, 1526.39)(226.1087, 7876.72) FindByMolecularFeature C12 H11 N5 4
6-Methylmercaptopurine 6-Methylmercaptopurine [ C6 H6 N4 S, overall=94.55, db=94.55, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ] 50-66-8 6-Methylmercaptopurine + 183.0571 0.97025 94.55 C16614 (166.0538, 32843.36)(167.057, 2774.58)(184.0645, 180110.6)(185.0674, 12490.95)(186.0625, 10391.11) FindByMolecularFeature C6 H6 N4 S 4
6-Thiouric acid 6-Thiouric acid [ C5 H4 N4 O2 S, overall=87.67, db=87.67, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ] 2002-60-0 6-Thiouric acid - 244.025 0.9195 87.67 C16613 (243.0178, 47699.4)(244.0209, 3719.78)(245.0173, 2507.64)(225.0077, 2938.02) FindByMolecularFeature C5 H4 N4 O2 S 4
7?,12?-Dihydroxy-5?-cholan-24-oic Acid 7?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=95.89, db=95.89, METLIN ID=42660 ] 7?,12?-Dihydroxy-5?-cholan-24-oic Acid - 392.2914 9.31275 95.89 (391.2841, 20456.65)(392.2882, 5622.69)(393.2908, 880.89) FindByMolecularFeature C24 H40 O4 4
705.6003@0.882 705.6003@0.882 - 705.6003 0.882 (704.5931, 4139.54)(705.5869, 1487.33)(706.592, 5179.51)(707.5896, 1670.5)(708.589, 4227.67) FindByMolecularFeature 4
709.4326@6.525 709.4326@6.525 + 709.4326 6.525 (710.4404, 39105.8)(711.4417, 2423.96) FindByMolecularFeature 4
733.4771@0.89225 733.4771@0.89225 - 733.4771 0.89225 (732.4699, 4763.67)(733.4673, 1842.43)(734.4672, 12025.76)(735.467, 5356.61)(736.4638, 15243.21)(737.4623, 5375.58)(738.4609, 11438.3)(739.4642, 2701.37)(740.4582, 6236.71) FindByMolecularFeature 4
744.5872@0.90275 744.5872@0.90275 + 744.5872 0.90275 (767.5762, 23395.64)(768.5965, 7756.85)(769.5737, 18120.69)(762.6202, 18804.81)(763.6443, 4558.55)(764.6166, 16666.08) FindByMolecularFeature 4
745.4644@0.892 745.4644@0.892 - 745.4644 0.892 (744.4533, 8376.86)(745.4497, 6907.57)(746.4579, 5425.31) FindByMolecularFeature 4
747.4633@0.8915 747.4633@0.8915 - 747.4633 0.8915 (746.456, 6484.83)(747.45, 3292.44)(748.4481, 5356.6)(749.4498, 2110.88)(750.4433, 6822.55) FindByMolecularFeature 4
777.4371@0.89075 777.4371@0.89075 - 777.4371 0.89075 (776.4299, 2902.76)(777.4339, 2196.16)(778.4356, 2100.29) FindByMolecularFeature 4
7-Aminonitrazepam 7-Aminonitrazepam [ C15 H13 N3 O, overall=67.35, db=67.35, CAS ID=4928-02-3, METLIN ID=1561 ] 2/3/4928 7-Aminonitrazepam + 251.1043 1.39275 67.35 (274.0938, 17601.87)(275.0993, 1918.09)(252.1089, 13589.4)(253.1179, 4375.16)(254.1164, 8835.46) FindByMolecularFeature C15 H13 N3 O 4
805.4573@0.8885 805.4573@0.8885 - 805.4573 0.8885 (804.4469, 7977.9)(805.434, 5774.02) FindByMolecularFeature 4
817.398@0.89199996 817.398@0.89199996 - 817.398 0.89199996 (816.3908, 9502.75)(817.3996, 2025.9)(818.4102, 5800.36)(819.4065, 2730.28)(820.4176, 4387.64) FindByMolecularFeature 4
819.4163@0.89075 819.4163@0.89075 - 819.4163 0.89075 (818.409, 4731.44)(819.4131, 2439.02)(820.4248, 4566.16)(821.4111, 3497.8)(822.4095, 5886.29) FindByMolecularFeature 4
834.3973@0.891 834.3973@0.891 - 834.3973 0.891 (833.39, 6208.38)(834.3916, 5129.58)(835.3881, 3544.24) FindByMolecularFeature 4
847.5075@11.829249 847.5075@11.829249 + 847.5075 11.829249 (848.5147, 2226.98)(849.5167, 1930.3) FindByMolecularFeature 4
859.3831@0.89024997 859.3831@0.89024997 - 859.3831 0.89024997 (858.3758, 4082.39)(859.3743, 3290.74)(860.3765, 4744.5) FindByMolecularFeature 4
861.379@0.8915 861.379@0.8915 - 861.379 0.8915 (860.3717, 5539.27)(861.371, 5155.47)(862.3741, 5426.96)(863.3706, 2899.89)(864.3727, 3936.11) FindByMolecularFeature 4
889.5286@10.624249 889.5286@10.624249 + 889.5286 10.624249 (890.5358, 7133.23)(891.5358, 6162.47) FindByMolecularFeature 4
8-Hydroxyclomipramine +1.4000001 8-Hydroxyclomipramine [ C19 H23 Cl N2 O, overall=41.46, db=41.46, CAS ID=61523-80-6, METLIN ID=1880 ] 61523-80-6 8-Hydroxyclomipramine +1.4000001 + 313.1228 1.4000001 41.46 (314.1255, 5176.04)(315.117, 1744.85)(331.1586, 5602.51) FindByMolecularFeature C19 H23 Cl N2 O 4
9,12-dioxo-dodecanoic acid -9.11975 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=83.99, db=83.99, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -9.11975 - 228.1358 9.11975 83.99 (227.1285, 18265.48)(228.1319, 2942.39) FindByMolecularFeature C12 H20 O4 4 LMFA01060092
925.332@0.89100003 925.332@0.89100003 - 925.332 0.89100003 (924.3247, 3283.52)(925.3309, 1665.57)(926.3195, 4710.98)(927.3185, 2060.67)(928.3153, 5202.25) FindByMolecularFeature 4
967.3233@0.89125 967.3233@0.89125 - 967.3233 0.89125 (966.316, 2876.76)(967.3312, 1658.0)(968.3087, 4662.34)(969.3115, 1883.99)(970.3021, 4832.67)(971.3255, 2089.28)(972.3068, 4387.86) FindByMolecularFeature 4
973.8459@0.89199996 973.8459@0.89199996 - 973.8459 0.89199996 (972.8416, 1044.2)(973.8259, 1085.04)(974.8179, 1560.57)(975.8131, 1511.21)(976.827, 1549.28) FindByMolecularFeature 4
981.3102@0.89049995 981.3102@0.89049995 - 981.3102 0.89049995 (980.3029, 3450.42)(981.3055, 3091.99)(982.2987, 4267.67)(983.3016, 2386.03)(984.2798, 6355.1) FindByMolecularFeature 4
991.2793@0.89100003 991.2793@0.89100003 - 991.2793 0.89100003 (990.272, 3576.11)(991.2819, 2008.42)(992.277, 3015.79) FindByMolecularFeature 4
9-O-Demethyl-2alpha-hydroxyhomolycorine 9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=83.46, db=83.46, KEGG ID=C12239, METLIN ID=69386 ] 9-O-Demethyl-2alpha-hydroxyhomolycorine + 334.1532 4.645 83.46 C12239 (335.16, 31234.91)(336.1633, 8343.7)(337.1697, 2586.84) FindByMolecularFeature C17 H19 N O5 4
9Z,11-Dodecadien-1-ol 9Z,11-Dodecadien-1-ol [ C12 H22 O, overall=73.89, db=73.89, Lipid ID=LMFA05000157, METLIN ID=46108 ] 9Z,11-Dodecadien-1-ol + 204.1482 0.95825005 73.89 (187.1442, 2904.0)(205.1555, 16693.68)(206.1571, 2814.92) FindByMolecularFeature C12 H22 O 4 LMFA05000157
A 80987 +13.44675 A 80987 [ C37 H43 N5 O6, overall=55.70, db=55.70, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 +13.44675 + 653.3243 13.44675 55.7 C15661 (654.3316, 5229.92)(655.3353, 2459.52) FindByMolecularFeature C37 H43 N5 O6 4
Acetyleugenol Acetyleugenol [ C12 H14 O3, overall=75.39, db=75.39, CAS ID=93-28-7, KEGG ID=C14567, METLIN ID=70162 ] 93-28-7 Acetyleugenol + 206.0956 5.382 75.39 C14567 (189.0909, 2735.85)(207.1024, 13167.0)(208.1057, 2544.86) FindByMolecularFeature C12 H14 O3 4
Acetylshikonin +5.8265 Acetylshikonin [ C18 H18 O6, overall=78.41, db=78.41, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin +5.8265 + 330.1114 5.8265 78.41 C17413 (353.0999, 18812.78)(354.1039, 4251.45)(348.145, 24444.92)(349.1494, 5497.33) FindByMolecularFeature C18 H18 O6 4
Acitretin +5.05025 Acitretin [ C21 H26 O3, overall=81.46, db=81.46, CAS ID=55079-83-9, METLIN ID=564 ] 55079-83-9 Acitretin +5.05025 + 348.1688 5.05025 81.46 (349.1761, 14798.55)(350.1812, 3334.4)(351.1878, 1252.43) FindByMolecularFeature C21 H26 O3 4
Acremoauxin A Acremoauxin A [ C16 H21 N O6, overall=78.92, db=78.92, CAS ID=125537-93-1, KEGG ID=C08468, METLIN ID=67000 ] 125537-93-1 Acremoauxin A + 340.1637 4.3705 78.92 C08468 (341.1709, 24846.09)(342.1746, 5839.03) FindByMolecularFeature C16 H21 N O6 4
Adenine Adenine [ C5 H5 N5, overall=45.90, db=45.90, CAS ID=73-24-5, KEGG ID=C00147, METLIN ID=85, HMP ID=HMDB00034 ] 73-24-5 Adenine + 135.0549 1.3987501 45.9 C00147 (136.0623, 7373.0)(288.1438, 5095.91) FindByMolecularFeature C5 H5 N5 4 HMDB00034
Afrormosin 7-O-(6''-malonylglucoside) Afrormosin 7-O-(6''-malonylglucoside) [ C26 H26 O13, overall=79.26, db=79.26, Lipid ID=LMPK12050099, METLIN ID=47616 ] Afrormosin 7-O-(6''-malonylglucoside) - 546.1348 3.6367502 79.26 (545.1275, 36267.2)(546.1309, 7537.16)(547.1321, 1927.13) FindByMolecularFeature C26 H26 O13 4 LMPK12050099
AG-370 +1.0009999 AG-370 [ C15 H9 N5, overall=61.37, db=61.37, CAS ID=134036-53-6, METLIN ID=45281 ] 134036-53-6 AG-370 +1.0009999 + 276.1154 1.0009999 61.37 (277.1227, 10841.63)(278.1245, 1925.25) FindByMolecularFeature C15 H9 N5 4
Ala Ala Pro Ala Ala Pro [ C11 H19 N3 O4, overall=64.68, db=64.68, METLIN ID=18414 ] Ala Ala Pro + 257.1381 3.1885 64.68 (240.1311, 2442.02)(280.1297, 2958.95)(258.1454, 7952.24)(259.1468, 1956.73) FindByMolecularFeature C11 H19 N3 O4 4
Ala Gly Leu +3.5762498 Ala Gly Leu [ C11 H21 N3 O4, overall=97.45, db=97.45, METLIN ID=22917 ] Ala Gly Leu +3.5762498 + 259.154 3.5762498 97.45 (242.1504, 9588.68)(282.1437, 8850.06)(283.1445, 2951.5)(260.1613, 176013.14)(261.1641, 23390.39)(262.1648, 3772.61) FindByMolecularFeature C11 H21 N3 O4 4
Ala Gly Leu +3.7154999 Ala Gly Leu [ C11 H21 N3 O4, overall=45.60, db=45.60, METLIN ID=22917 ] Ala Gly Leu +3.7154999 + 259.154 3.7154999 45.6 (242.1503, 4712.0)(282.1446, 6789.08)(260.1612, 58894.9) FindByMolecularFeature C11 H21 N3 O4 4
Alfentanil Alfentanil [ C21 H32 N6 O3, overall=76.34, db=76.34, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil - 476.2734 8.1987505 76.34 C08005 (475.2661, 8507.84)(476.2695, 2556.4) FindByMolecularFeature C21 H32 N6 O3 4
all-trans-Dehydroretinal +8.6905 all-trans-Dehydroretinal [ C20 H26 O, overall=67.07, db=67.07, Lipid ID=LMPR01090006, KEGG ID=C05918, METLIN ID=41502 ] all-trans-Dehydroretinal +8.6905 + 304.179 8.6905 67.07 C05918 (305.1862, 6601.09)(306.1943, 1837.32)(307.1905, 905.5) FindByMolecularFeature C20 H26 O 4 LMPR01090006
alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol [ C18 H20 O4, overall=71.22, db=71.22, Lipid ID=LMPK13090022, KEGG ID=C14739, METLIN ID=53249 ] alpha,alpha'-diethyl-3,4,3',4'-stilbenetetraol + 300.133 3.4134998 71.22 C14739 (323.122, 8109.76)(301.1403, 36089.25)(302.1447, 6303.6)(303.1488, 2028.59) FindByMolecularFeature C18 H20 O4 4 LMPK13090022
alpha-Allokainic acid alpha-Allokainic acid [ C10 H15 N O4, overall=18.89, db=18.89, CAS ID=4071-39-0, KEGG ID=C17904, METLIN ID=71936 ] 4071-39-0 alpha-Allokainic acid + 213.1028 1.2045 18.89 C17904 (214.1102, 28859.43)(215.1096, 5145.39)(216.0995, 19916.29)(217.1086, 1404.56)(218.1086, 905.34)(231.134, 1728.74) FindByMolecularFeature C10 H15 N O4 4
Anhalonidine +3.82125 Anhalonidine [ C12 H17 N O3, overall=94.71, db=94.71, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +3.82125 + 223.1214 3.82125 94.71 C16704 (224.1288, 61639.27)(225.132, 10505.13)(226.1345, 1763.16) FindByMolecularFeature C12 H17 N O3 4
A-Norpregn-3(5)-ene-2,20-dione +9.0645 A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=80.22, db=80.22, KEGG ID=C15263, METLIN ID=70740 ] A-Norpregn-3(5)-ene-2,20-dione +9.0645 + 318.2194 9.0645 80.22 C15263 (301.2165, 23176.94)(302.2218, 5160.22)(319.2275, 19780.21)(320.2327, 5435.59) FindByMolecularFeature C20 H28 O2 4
Arabinosylhypoxanthine +2.867 Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=82.86, db=82.86, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine +2.867 + 268.0814 2.867 82.86 (291.0705, 6515.79)(269.0884, 13657.99)(270.0913, 2175.67) FindByMolecularFeature C10 H12 N4 O5 4 HMDB03040
Arg Pro Gly Arg Pro Gly [ C13 H24 N6 O4, overall=65.75, db=65.75, METLIN ID=23292 ] Arg Pro Gly + 350.1674 4.2427497 65.75 (351.1746, 8322.26)(352.1795, 2227.11) FindByMolecularFeature C13 H24 N6 O4 4
Arg Ser Asp Arg Ser Asp [ C13 H24 N6 O7, overall=70.20, db=70.20, METLIN ID=19368 ] Arg Ser Asp + 376.171 4.2255 70.2 (377.1786, 5261.53)(378.1813, 1933.66)(379.1832, 1607.88) FindByMolecularFeature C13 H24 N6 O7 4
Argininic acid Argininic acid [ C6 H13 N3 O3, overall=68.40, db=68.40, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ] 157-07-3 Argininic acid + 175.0965 1.194 68.4 (176.1034, 16599.37)(177.1046, 2706.62) FindByMolecularFeature C6 H13 N3 O3 4 HMDB03148
Asp Ala His Asp Ala His [ C13 H19 N5 O6, overall=82.22, db=82.22, METLIN ID=21847 ] Asp Ala His + 341.1324 0.92925 82.22 (324.1304, 1518.21)(342.141, 12957.91)(343.1442, 2543.54) FindByMolecularFeature C13 H19 N5 O6 4
Asp Asp Phe Asp Asp Phe [ C17 H21 N3 O8, overall=68.64, db=68.64, METLIN ID=22285 ] Asp Asp Phe - 395.1315 3.40675 68.64 (394.1242, 7655.6)(395.1259, 1754.87)(396.1334, 1210.36) FindByMolecularFeature C17 H21 N3 O8 4
Aspulvinone H Aspulvinone H [ C27 H28 O5, overall=76.67, db=76.67, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ] 57744-69-1 Aspulvinone H - 492.2152 7.47 76.67 C02008 (491.2079, 3865.38)(492.2109, 1318.83) FindByMolecularFeature C27 H28 O5 4
Avermectin A2a monosaccharide Avermectin A2a monosaccharide [ C42 H64 O12, overall=33.69, db=33.69, CAS ID=, KEGG ID=C11974, METLIN ID=63694 ] Avermectin A2a monosaccharide - 760.4373 0.89125 33.69 C11974 (759.4285, 2876.08)(805.4343, 8390.13) FindByMolecularFeature C42 H64 O12 4
Baptifoline Baptifoline [ C15 H20 N2 O2, overall=77.83, db=77.83, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline + 260.1528 5.5492496 77.83 C10755 (261.1601, 8912.42)(262.1651, 1837.25) FindByMolecularFeature C15 H20 N2 O2 4
Benzoylagmatine Benzoylagmatine [ C12 H18 N4 O, overall=24.61, db=24.61, KEGG ID=C02253, METLIN ID=65739 ] Benzoylagmatine + 234.1453 6.526 24.61 C02253 (257.1381, 1183.41)(235.1533, 4526.34)(236.1562, 1631.44)(237.1461, 1238.74)(252.1784, 2875.9) FindByMolecularFeature C12 H18 N4 O 4
Benzyl benzoate Benzyl benzoate [ C14 H12 O2, overall=95.58, db=95.58, CAS ID=120-51-4, KEGG ID=C12537, METLIN ID=1295 ] 120-51-4 Benzyl benzoate + 229.1111 3.9445 95.58 C12537 (230.1184, 97845.51)(231.1217, 15778.2)(232.1251, 3137.98) FindByMolecularFeature C14 H12 O2 4
beta-D-Apiose beta-D-Apiose [ C5 H10 O5, overall=83.62, db=83.62, KEGG ID=C08346, METLIN ID=66924 ] beta-D-Apiose + 167.0796 0.99425 83.62 C08346 (150.0766, 8130.04)(168.0869, 31818.35)(169.0906, 2799.68) FindByMolecularFeature C5 H10 O5 4
Betaine aldehyde Betaine aldehyde [ C5 H12 N O, overall=84.04, db=84.04, CAS ID=7418-61-3, KEGG ID=C00576, METLIN ID=278, HMP ID=HMDB01252 ] 7418-61-3 Betaine aldehyde + 101.0844 1.09525 84.04 C00576 (124.0754, 2408.87)(102.0915, 36028.71)(103.0937, 1037.85) FindByMolecularFeature C5 H12 N O 4 HMDB01252
BILA 2185BS +6.944 BILA 2185BS [ C35 H46 N4 O4 S, overall=62.26, db=62.26, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ] 154612-58-5 BILA 2185BS +6.944 + 618.3158 6.944 62.26 C15657 (641.3085, 2459.09)(619.3293, 8929.64)(620.3324, 3521.18)(621.3425, 3746.3) FindByMolecularFeature C35 H46 N4 O4 S 4
Bromoxynil Bromoxynil [ C7 H3 Br2 N O, overall=46.46, db=46.46, CAS ID=1689-84-5, KEGG ID=C04178, METLIN ID=66128 ] 1689-84-5 Bromoxynil + 274.8578 0.89 46.46 C04178 (292.8915, 3158.55)(550.723, 3801.08) FindByMolecularFeature C7 H3 Br2 N O 4
Broussinol Broussinol [ C20 H22 O4, overall=84.06, db=84.06, Lipid ID=LMPK12020005, METLIN ID=47221 ] Broussinol + 348.1341 9.6825 84.06 (349.1413, 9459.97)(350.1445, 2201.91) FindByMolecularFeature C20 H22 O4 4 LMPK12020005
Butralin Butralin [ C14 H21 N3 O4, overall=46.93, db=46.93, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin + 295.1547 4.021 46.93 C18582 (296.1619, 6015.58)(297.1566, 2488.76)(313.1847, 1484.98) FindByMolecularFeature C14 H21 N3 O4 4
C10 H16 Cl [ C10 H16 Cl, overall=23.81, db=0.00, mfg=47.62 ] C10 H16 Cl + 171.0938 1.6294999 23.81 (194.0833, 4760.63)(365.1796, 2036.94)(172.1009, 3192.97)(189.1255, 2457.11)(360.2166, 1706.35)(343.195, 1427.24) FindByMolecularFeature C10 H16 Cl 4
C10 H19 N5 O3 [ C10 H19 N5 O3, overall=34.24, db=0.00, mfg=68.48 ] C10 H19 N5 O3 + 257.1493 1.1865 34.24 (280.1379, 2381.63)(258.1566, 22550.02)(259.1555, 4442.95) FindByMolecularFeature C10 H19 N5 O3 4
C10 H2 Cl2 N O13 S2 [ C10 H2 Cl2 N O13 S2, overall=42.83, db=0.00, mfg=85.66 ] C10 H2 Cl2 N O13 S2 + 477.8345 0.88275003 42.83 (500.8316, 3290.02)(478.8418, 26107.93)(479.8463, 2085.86)(480.8401, 17628.27) FindByMolecularFeature C10 H2 Cl2 N O13 S2 4
C10 H2 N4 O7 S5 [ C10 H2 N4 O7 S5, overall=34.69, db=0.00, mfg=69.39 ] C10 H2 N4 O7 S5 + 449.8521 0.92275 34.69 (472.84, 7822.84)(473.8415, 2058.27)(467.8869, 10041.03)(468.8857, 3564.5)(469.8847, 2728.77) FindByMolecularFeature C10 H2 N4 O7 S5 4
C10 H20 N2 O [ C10 H20 N2 O, overall=47.25, db=0.00, mfg=94.49 ] C10 H20 N2 O + 184.1584 1.16 47.25 (185.1652, 5560.77)(202.1925, 351740.94)(203.1952, 43890.38)(204.1974, 3525.97) FindByMolecularFeature C10 H20 N2 O 4
C10 H8 N7 O2 [ C10 H8 N7 O2, overall=37.99, db=0.00, mfg=75.98 ] C10 H8 N7 O2 - 258.0746 1.38475 37.99 (257.0668, 7768.43)(258.0696, 1589.99)(317.0894, 2441.09)(303.0741, 1650.71) FindByMolecularFeature C10 H8 N7 O2 4
C10 O S3 [ C10 O S3, overall=23.69, db=0.00, mfg=47.37 ] C10 O S3 + 231.9127 0.883 23.69 (254.9001, 5272.54)(486.8159, 9182.51) FindByMolecularFeature C10 O S3 4
C11 H Cl N O3 S4 [ C11 H Cl N O3 S4, overall=39.87, db=0.00, mfg=79.73 ] C11 H Cl N O3 S4 - 357.8522 0.88125 39.87 (356.8449, 22466.49)(357.849, 1195.14)(358.8413, 8532.12)(402.8534, 833.93) FindByMolecularFeature C11 H Cl N O3 S4 4
C11 H10 N7 O3 [ C11 H10 N7 O3, overall=37.23, db=0.00, mfg=74.46 ] C11 H10 N7 O3 - 288.0839 1.30325 37.23 (287.0766, 4876.38)(288.0768, 918.45)(333.0751, 3075.62) FindByMolecularFeature C11 H10 N7 O3 4
C11 H17 N2 O2 S [ C11 H17 N2 O2 S, overall=38.83, db=0.00, mfg=77.66 ] C11 H17 N2 O2 S + 241.0997 0.96650004 38.83 (224.0964, 54412.8)(225.1048, 9178.72)(226.107, 1888.93)(242.1071, 13713.77)(243.1088, 2152.54)(259.1302, 6852.58)(260.1249, 1653.06) FindByMolecularFeature C11 H17 N2 O2 S 4
C11 H19 O2 [ C11 H19 O2, overall=42.17, db=0.00, mfg=84.33 ] C11 H19 O2 + 183.1377 5.50775 42.17 (184.145, 58280.06)(185.1486, 7631.0) FindByMolecularFeature C11 H19 O2 4
C11 H2 O4 S2 -0.78425 [ C11 H2 O4 S2, overall=44.84, db=0.00, mfg=89.67 ] C11 H2 O4 S2 -0.78425 - 261.9386 0.78425 44.84 (260.9313, 3993.18)(306.9368, 23965.86)(307.9375, 3617.75)(308.9355, 3001.14) FindByMolecularFeature C11 H2 O4 S2 4
C11 H20 N7 [ C11 H20 N7, overall=32.28, db=0.00, mfg=64.57 ] C11 H20 N7 + 250.1783 6.032 32.28 (251.1862, 9404.97)(252.186, 2292.24) FindByMolecularFeature C11 H20 N7 4
C11 H3 Cl O5 S3 [ C11 H3 Cl O5 S3, overall=29.85, db=0.00, mfg=59.71 ] C11 H3 Cl O5 S3 + 345.882 0.885 29.85 (368.8721, 11692.06)(692.772, 7273.0)(693.7687, 2475.42)(694.7754, 6545.31) FindByMolecularFeature C11 H3 Cl O5 S3 4
C11 H30 N10 O6 [ C11 H30 N10 O6, overall=47.64, db=0.00, mfg=95.29 ] C11 H30 N10 O6 + 398.2344 5.7945004 47.64 (399.247, 78351.29)(400.2499, 9581.94)(416.2683, 415601.25)(417.2708, 54367.0)(418.2723, 2358.19) FindByMolecularFeature C11 H30 N10 O6 4
C11 H5 Cl2 N3 O3 [ C11 H5 Cl2 N3 O3, overall=43.37, db=0.00, mfg=86.73 ] C11 H5 Cl2 N3 O3 - 296.9713 3.42175 43.37 (295.964, 8172.25)(296.9681, 647.39)(297.9612, 4476.06) FindByMolecularFeature C11 H5 Cl2 N3 O3 4
C11 H7 Cl N O2 S4 [ C11 H7 Cl N O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C11 H7 Cl N O2 S4 + 347.9066 0.88325 23.81 (370.8973, 8850.9)(696.8169, 10174.79) FindByMolecularFeature C11 H7 Cl N O2 S4 4
C12 H10 N11 [ C12 H10 N11, overall=43.41, db=0.00, mfg=86.81 ] C12 H10 N11 + 308.1117 1.6285 43.41 (331.1017, 7065.09)(332.1036, 1220.9)(309.1167, 1424.33)(326.1445, 3968.91)(327.1528, 1682.11)(328.1532, 1433.26) FindByMolecularFeature C12 H10 N11 4
C12 H16 N10 [ C12 H16 N10, overall=36.04, db=0.00, mfg=72.07 ] C12 H16 N10 + 300.1575 5.08 36.04 (323.1481, 4055.17)(301.1643, 5249.89)(302.1618, 1147.97)(318.1908, 7396.64) FindByMolecularFeature C12 H16 N10 4
C12 H18 N6 [ C12 H18 N6, overall=42.90, db=0.00, mfg=85.80 ] C12 H18 N6 + 246.1586 1.6652501 42.9 (229.1554, 9401.68)(230.1562, 2349.51)(269.1481, 2139.0)(247.1659, 30089.31)(248.1684, 4536.44) FindByMolecularFeature C12 H18 N6 4
C12 H20 N O4 [ C12 H20 N O4, overall=44.92, db=0.00, mfg=89.84 ] C12 H20 N O4 + 242.1387 1.05575 44.92 (265.1285, 11286.66)(266.1307, 2624.96)(243.1459, 146049.06)(244.1522, 20258.61)(245.1598, 3173.4)(260.1708, 1150.43) FindByMolecularFeature C12 H20 N O4 4
C12 H21 N2 O3 [ C12 H21 N2 O3, overall=42.80, db=0.00, mfg=85.61 ] C12 H21 N2 O3 + 241.1548 1.20525 42.8 (242.1621, 278040.78)(243.1646, 40268.94) FindByMolecularFeature C12 H21 N2 O3 4
C13 H Cl3 N O3 [ C13 H Cl3 N O3, overall=23.81, db=0.00, mfg=47.62 ] C13 H Cl3 N O3 - 323.901 0.87399995 23.81 (706.8103, 8152.16)(322.8949, 7312.32) FindByMolecularFeature C13 H Cl3 N O3 4
C13 H11 N5 +3.9494998 [ C13 H11 N5, overall=43.29, db=0.00, mfg=86.57 ] C13 H11 N5 +3.9494998 + 237.1013 3.9494998 43.29 (238.1088, 44525.26)(239.1113, 6239.96)(255.1351, 2997.53) FindByMolecularFeature C13 H11 N5 4
C13 H20 N O2 S [ C13 H20 N O2 S, overall=26.58, db=0.00, mfg=53.17 ] C13 H20 N O2 S + 254.1273 3.9735 26.58 (277.1167, 3225.15)(255.13, 11263.62)(256.1254, 3194.77) FindByMolecularFeature C13 H20 N O2 S 4
C13 H25 N O2 +8.72775 [ C13 H25 N O2, overall=41.93, db=0.00, mfg=83.86 ] C13 H25 N O2 +8.72775 + 227.1891 8.72775 41.93 (250.1784, 10575.84)(228.1964, 21248.33)(229.1995, 3687.88) FindByMolecularFeature C13 H25 N O2 4
C13 H27 N3 O2 [ C13 H27 N3 O2, overall=42.67, db=0.00, mfg=85.34 ] C13 H27 N3 O2 + 257.211 3.764 42.67 (258.2183, 43994.96)(259.2211, 6941.52) FindByMolecularFeature C13 H27 N3 O2 4
C13 H3 Cl O12 S5 [ C13 H3 Cl O12 S5, overall=34.87, db=0.00, mfg=69.75 ] C13 H3 Cl O12 S5 - 545.7931 0.911 34.87 (544.7855, 3673.97)(545.7854, 1346.16)(546.7817, 1962.18) FindByMolecularFeature C13 H3 Cl O12 S5 4
C13 H4 N2 O12 S2 [ C13 H4 N2 O12 S2, overall=39.81, db=0.00, mfg=79.62 ] C13 H4 N2 O12 S2 + 443.9219 0.877 39.81 (444.9286, 34256.14)(445.9304, 2454.34)(446.9269, 2231.18) FindByMolecularFeature C13 H4 N2 O12 S2 4
C14 H13 N7 O4 S3 [ C14 H13 N7 O4 S3, overall=23.81, db=0.00, mfg=47.62 ] C14 H13 N7 O4 S3 - 439.0183 5.0295 23.81 (438.0118, 2100.08)(484.0157, 4807.79) FindByMolecularFeature C14 H13 N7 O4 S3 4
C14 H25 N5 O4 [ C14 H25 N5 O4, overall=38.76, db=0.00, mfg=77.52 ] C14 H25 N5 O4 + 327.1906 3.14225 38.76 (328.1979, 17242.02)(329.1984, 3618.18) FindByMolecularFeature C14 H25 N5 O4 4
C14 H3 Cl3 N3 O13 S3 [ C14 H3 Cl3 N3 O13 S3, overall=23.81, db=0.00, mfg=47.62 ] C14 H3 Cl3 N3 O13 S3 + 621.789 0.88425 23.81 (604.7861, 11366.83)(622.795, 9098.67)(623.8038, 2471.97) FindByMolecularFeature C14 H3 Cl3 N3 O13 S3 4
C14 H34 N6 O [ C14 H34 N6 O, overall=23.76, db=0.00, mfg=47.53 ] C14 H34 N6 O + 302.2841 13.351749 23.76 (325.2688, 2399.84)(303.2898, 1563.89)(320.317, 2537.41) FindByMolecularFeature C14 H34 N6 O 4
C14 N O5 S4 [ C14 N O5 S4, overall=23.81, db=0.00, mfg=47.62 ] C14 N O5 S4 + 389.8634 0.88374996 23.81 (412.8533, 29038.79)(802.7086, 6104.26)(390.8732, 1959.9) FindByMolecularFeature C14 N O5 S4 4
C15 H Cl O11 S5 [ C15 H Cl O11 S5, overall=21.57, db=0.00, mfg=43.13 ] C15 H Cl O11 S5 - 551.7774 0.9245 21.57 (550.7701, 4058.75)(551.767, 1069.77)(552.7695, 1647.8) FindByMolecularFeature C15 H Cl O11 S5 4
C15 H18 N6 [ C15 H18 N6, overall=37.29, db=0.00, mfg=74.59 ] C15 H18 N6 + 282.1583 3.80075 37.29 (305.1506, 3995.55)(283.1656, 22387.3)(284.1677, 5554.44) FindByMolecularFeature C15 H18 N6 4
C15 H19 N O4 [ C15 H19 N O4, overall=39.31, db=0.00, mfg=78.61 ] C15 H19 N O4 + 277.1319 3.409 39.31 (278.1396, 10626.63)(279.1434, 1347.19)(295.1649, 5792.36)(296.1618, 1148.16) FindByMolecularFeature C15 H19 N O4 4
C15 H24 N2 O4 [ C15 H24 N2 O4, overall=49.16, db=0.00, mfg=98.32 ] C15 H24 N2 O4 + 296.174 4.4875 49.16 (319.1658, 3557.76)(297.1812, 46034.98)(298.1848, 8034.3)(299.185, 1711.87) FindByMolecularFeature C15 H24 N2 O4 4
C15 H24 N2 O4 +4.572 [ C15 H24 N2 O4, overall=41.85, db=0.00, mfg=83.70 ] C15 H24 N2 O4 +4.572 + 296.1739 4.572 41.85 (319.1663, 1530.47)(297.1812, 20227.5)(298.1831, 3760.22) FindByMolecularFeature C15 H24 N2 O4 4
C15 H24 N2 O4 +4.78825 [ C15 H24 N2 O4, overall=49.57, db=0.00, mfg=99.13 ] C15 H24 N2 O4 +4.78825 + 296.1739 4.78825 49.57 (319.1603, 1291.29)(297.1813, 83068.48)(298.1842, 14196.18)(299.1866, 2530.66) FindByMolecularFeature C15 H24 N2 O4 4
C16 H22 N14 O3 [ C16 H22 N14 O3, overall=41.41, db=0.00, mfg=82.81 ] C16 H22 N14 O3 + 458.1998 3.54275 41.41 (481.1891, 39335.23)(482.1925, 9379.57)(939.3873, 1971.45)(459.2, 4104.46)(460.2097, 1702.64)(476.2335, 11056.82) FindByMolecularFeature C16 H22 N14 O3 4
C16 H36 N3 O3 S4 [ C16 H36 N3 O3 S4, overall=42.59, db=0.00, mfg=85.18 ] C16 H36 N3 O3 S4 - 446.1617 1.3880001 42.59 (445.1545, 10098.46)(446.1569, 2482.77)(447.1679, 2112.06) FindByMolecularFeature C16 H36 N3 O3 S4 4
C16 H42 N16 O6 [ C16 H42 N16 O6, overall=40.06, db=0.00, mfg=80.12 ] C16 H42 N16 O6 + 554.3468 6.52225 40.06 (555.3541, 11811.83)(556.357, 2280.68) FindByMolecularFeature C16 H42 N16 O6 4
C16 H5 Cl N O14 S5 [ C16 H5 Cl N O14 S5, overall=40.13, db=0.00, mfg=80.27 ] C16 H5 Cl N O14 S5 - 629.8019 0.8735 40.13 (628.7946, 17021.71)(629.7945, 2457.43)(630.7905, 8242.04)(631.7821, 1290.4)(674.7984, 3468.47) FindByMolecularFeature C16 H5 Cl N O14 S5 4
C17 H22 N2 S [ C17 H22 N2 S, overall=26.12, db=0.00, mfg=52.24 ] C17 H22 N2 S + 286.1524 3.108 26.12 (287.1597, 14623.41)(288.1534, 5193.91) FindByMolecularFeature C17 H22 N2 S 4
C17 H35 N3 O7 [ C17 H35 N3 O7, overall=42.09, db=0.00, mfg=84.18 ] C17 H35 N3 O7 + 393.2473 5.65475 42.09 (394.2546, 864178.94)(395.258, 96637.87)(396.2601, 3617.64) FindByMolecularFeature C17 H35 N3 O7 4
C17 H39 Cl N6 O2 [ C17 H39 Cl N6 O2, overall=44.91, db=0.00, mfg=89.82 ] C17 H39 Cl N6 O2 - 394.2831 13.5925 44.91 (393.2758, 6411.18)(394.2782, 1292.96)(395.2738, 1968.75)(439.2824, 775.06) FindByMolecularFeature C17 H39 Cl N6 O2 4
C17 H5 Cl N4 O2 [ C17 H5 Cl N4 O2, overall=48.57, db=0.00, mfg=97.15 ] C17 H5 Cl N4 O2 - 332.0103 5.3757505 48.57 (331.0034, 14569.35)(332.006, 2462.16)(333.001, 4877.3)(334.0033, 662.12) FindByMolecularFeature C17 H5 Cl N4 O2 4
C17 N O18 S2 [ C17 N O18 S2, overall=34.14, db=0.00, mfg=68.29 ] C17 N O18 S2 + 569.854 6.2747498 34.14 (570.8612, 159234.47)(571.8638, 15986.82)(572.8591, 1206.61) FindByMolecularFeature C17 N O18 S2 4
C18 H10 Cl2 N3 O13 S5 [ C18 H10 Cl2 N3 O13 S5, overall=41.27, db=0.00, mfg=82.55 ] C18 H10 Cl2 N3 O13 S5 - 705.8201 0.87049997 41.27 (704.8129, 13870.27)(705.8138, 2874.9)(706.8103, 9650.35)(707.8103, 2220.34)(708.804, 5096.73)(709.8086, 1573.68) FindByMolecularFeature C18 H10 Cl2 N3 O13 S5 4
C18 H34 O13 +3.3914998 [ C18 H34 O13, overall=49.60, db=0.00, mfg=99.21 ] C18 H34 O13 +3.3914998 + 458.2002 3.3914998 49.6 (481.1894, 147728.52)(482.1927, 30109.23)(483.1966, 7994.35)(484.1989, 652.51)(459.2076, 4919.42)(460.2104, 1882.25)(476.2338, 32380.35)(477.2368, 7232.38)(478.2391, 1856.7) FindByMolecularFeature C18 H34 O13 4
C18 H37 N O13 [ C18 H37 N O13, overall=49.20, db=0.00, mfg=98.39 ] C18 H37 N O13 + 475.2265 3.427 49.2 (476.2335, 24314.04)(477.2368, 5613.5)(478.239, 1393.49) FindByMolecularFeature C18 H37 N O13 4
C18 H49 Cl N20 O4 [ C18 H49 Cl N20 O4, overall=35.63, db=0.00, mfg=71.25 ] C18 H49 Cl N20 O4 + 644.393 6.8225 35.63 (645.4, 29510.86)(646.3996, 4636.01)(647.4048, 9808.76) FindByMolecularFeature C18 H49 Cl N20 O4 4
C18 H49 N13 O7 S [ C18 H49 N13 O7 S, overall=35.27, db=0.00, mfg=70.54 ] C18 H49 N13 O7 S + 591.3601 6.2452497 35.27 (592.3674, 16324.69)(593.3699, 3248.95) FindByMolecularFeature C18 H49 N13 O7 S 4
C19 H N2 O22 S [ C19 H N2 O22 S, overall=32.54, db=0.00, mfg=65.09 ] C19 H N2 O22 S + 640.8757 6.222 32.54 (641.8821, 11681.33)(642.8851, 3034.1) FindByMolecularFeature C19 H N2 O22 S 4
C19 H N3 O6 S5 [ C19 H N3 O6 S5, overall=39.84, db=0.00, mfg=79.67 ] C19 H N3 O6 S5 + 526.8458 0.93425 39.84 (527.8531, 5964.72)(528.853, 1933.29)(529.8518, 1829.4) FindByMolecularFeature C19 H N3 O6 S5 4
C19 H24 N S [ C19 H24 N S, overall=36.67, db=0.00, mfg=73.35 ] C19 H24 N S + 298.1622 3.3825 36.67 (321.1517, 10026.36)(322.1542, 2452.45)(299.1719, 6683.24)(300.1755, 2676.36) FindByMolecularFeature C19 H24 N S 4
C19 H3 Cl N O21 S [ C19 H3 Cl N O21 S, overall=40.29, db=0.00, mfg=80.58 ] C19 H3 Cl N O21 S - 647.8622 0.86825 40.29 (646.8549, 18083.7)(647.8585, 2406.52)(648.8529, 6062.86) FindByMolecularFeature C19 H3 Cl N O21 S 4
C19 H40 O2 S2 [ C19 H40 O2 S2, overall=41.71, db=0.00, mfg=83.42 ] C19 H40 O2 S2 + 364.2475 7.54475 41.71 (365.2548, 12901.66)(366.2572, 2985.72)(367.2635, 1535.3) FindByMolecularFeature C19 H40 O2 S2 4
C19 H41 N8 O S [ C19 H41 N8 O S, overall=23.81, db=0.00, mfg=47.61 ] C19 H41 N8 O S + 429.313 13.769 23.81 (447.3484, 1656.29)(876.6587, 2086.66) FindByMolecularFeature C19 H41 N8 O S 4
C19 O18 S2 [ C19 O18 S2, overall=24.47, db=0.00, mfg=48.94 ] C19 O18 S2 + 579.8557 6.6567497 24.47 (580.863, 14782.8)(581.8653, 2510.78) FindByMolecularFeature C19 O18 S2 4
C20 H13 Cl N4 O3 [ C20 H13 Cl N4 O3, overall=45.19, db=0.00, mfg=90.39 ] C20 H13 Cl N4 O3 - 392.0676 5.5915 45.19 (391.0602, 7317.62)(392.0635, 1509.76)(393.0585, 2412.57)(373.0514, 1734.85) FindByMolecularFeature C20 H13 Cl N4 O3 4
C20 H26 N4 S [ C20 H26 N4 S, overall=48.25, db=0.00, mfg=96.50 ] C20 H26 N4 S + 354.1891 4.1605 48.25 (377.1788, 5598.99)(378.1811, 1727.66)(379.1819, 1510.65)(355.1964, 3869.73)(356.1947, 1602.17)(372.2225, 25065.25)(373.2249, 6091.67)(374.2194, 1662.26) FindByMolecularFeature C20 H26 N4 S 4
C21 H N O18 S2 +6.1689997 [ C21 H N O18 S2, overall=30.18, db=0.00, mfg=60.37 ] C21 H N O18 S2 +6.1689997 + 618.863 6.1689997 30.18 (619.8701, 15560.39)(620.8745, 4505.72) FindByMolecularFeature C21 H N O18 S2 4
C21 H39 N4 O16 [ C21 H39 N4 O16, overall=48.15, db=0.00, mfg=96.30 ] C21 H39 N4 O16 - 603.2362 1.3889999 48.15 (602.2289, 186347.55)(603.232, 45888.99)(604.2377, 15244.22)(605.2413, 2922.86)(606.2417, 486.22) FindByMolecularFeature C21 H39 N4 O16 4
C21 H43 N8 O2 [ C21 H43 N8 O2, overall=40.29, db=0.00, mfg=80.57 ] C21 H43 N8 O2 + 439.3502 11.759251 40.29 (440.3574, 5837.8)(441.3615, 1646.68) FindByMolecularFeature C21 H43 N8 O2 4
C22 H Cl N O16 S4 [ C22 H Cl N O16 S4, overall=33.68, db=0.00, mfg=67.35 ] C22 H Cl N O16 S4 - 697.7891 0.87275004 33.68 (696.7818, 15667.21)(697.7801, 2181.49)(698.7763, 6944.81)(742.7878, 2140.48) FindByMolecularFeature C22 H Cl N O16 S4 4
C22 H N2 O16 S2 [ C22 H N2 O16 S2, overall=31.03, db=0.00, mfg=62.06 ] C22 H N2 O16 S2 + 612.8756 6.7400002 31.03 (613.8841, 17741.41)(614.886, 3909.54) FindByMolecularFeature C22 H N2 O16 S2 4
C22 H12 N O [ C22 H12 N O, overall=34.17, db=0.00, mfg=68.35 ] C22 H12 N O - 306.0947 1.3544999 34.17 (305.087, 3148.13)(306.0847, 875.03)(365.1044, 718.16)(287.077, 3088.78)(288.0771, 829.64) FindByMolecularFeature C22 H12 N O 4
C22 H14 N4 O17 [ C22 H14 N4 O17, overall=36.58, db=0.00, mfg=73.16 ] C22 H14 N4 O17 + 606.0352 6.27775 36.58 (607.0425, 22859.8)(608.0461, 4284.18) FindByMolecularFeature C22 H14 N4 O17 4
C22 H27 N6 O9 [ C22 H27 N6 O9, overall=45.14, db=0.00, mfg=90.28 ] C22 H27 N6 O9 + 519.1833 3.0917501 45.14 (542.172, 15690.23)(543.1677, 5781.14)(520.191, 19224.9)(521.1946, 4851.6)(522.2015, 1677.96) FindByMolecularFeature C22 H27 N6 O9 4
C22 H4 N3 O4 S5 [ C22 H4 N3 O4 S5, overall=38.35, db=0.00, mfg=76.71 ] C22 H4 N3 O4 S5 - 533.8803 0.82949996 38.35 (532.8728, 4659.87)(533.8734, 1982.44)(534.8709, 2121.83)(535.8717, 756.39) FindByMolecularFeature C22 H4 N3 O4 S5 4
C22 H42 N3 O17 [ C22 H42 N3 O17, overall=49.23, db=0.00, mfg=98.47 ] C22 H42 N3 O17 - 620.2515 3.2910001 49.23 (1239.498, 3686.0)(1240.5013, 1847.59)(1241.5062, 887.6)(619.244, 15710.0)(620.2475, 4512.63)(621.2502, 1264.01)(665.2497, 26932.1)(666.253, 7834.62)(667.2552, 2367.21) FindByMolecularFeature C22 H42 N3 O17 4
C22 H43 N4 O20 [ C22 H43 N4 O20, overall=48.88, db=0.00, mfg=97.76 ] C22 H43 N4 O20 - 683.2472 3.2900002 48.88 (682.2397, 28176.6)(683.2431, 8323.96)(684.2465, 2539.02)(685.2469, 664.22) FindByMolecularFeature C22 H43 N4 O20 4
C22 H53 N21 O7 [ C22 H53 N21 O7, overall=37.27, db=0.00, mfg=74.54 ] C22 H53 N21 O7 + 723.444 7.2990003 37.27 (724.45, 3125.78)(725.4533, 1115.35) FindByMolecularFeature C22 H53 N21 O7 4
C22:5n-3,7,10,14,18 C22:5n-3,7,10,14,18 [ C22 H34 O2, overall=80.07, db=80.07, Lipid ID=LMFA01030183, METLIN ID=73871 ] C22:5n-3,7,10,14,18 + 352.2399 8.41375 80.07 (335.2334, 5486.06)(353.2473, 34980.34)(354.2508, 10325.33)(355.2533, 2576.77) FindByMolecularFeature C22 H34 O2 4 LMFA01030183
C23 H Cl N O8 S5 [ C23 H Cl N O8 S5, overall=35.01, db=0.00, mfg=70.02 ] C23 H Cl N O8 S5 + 613.805 0.88175005 35.01 (636.7961, 5766.73)(614.8114, 12078.04)(615.8013, 3076.78)(616.8065, 7893.82)(617.7962, 2907.45) FindByMolecularFeature C23 H Cl N O8 S5 4
C23 H33 Cl N7 [ C23 H33 Cl N7, overall=41.31, db=0.00, mfg=82.62 ] C23 H33 Cl N7 - 442.2474 7.8370004 41.31 (441.2402, 4034.13)(442.2428, 1326.22)(443.2398, 1536.93) FindByMolecularFeature C23 H33 Cl N7 4
C23 H45 N10 O3 [ C23 H45 N10 O3, overall=40.21, db=0.00, mfg=80.42 ] C23 H45 N10 O3 + 509.37 14.495 40.21 (527.4024, 6617.06)(528.4049, 1827.84)(1036.7676, 1493.78) FindByMolecularFeature C23 H45 N10 O3 4
C24 H34 N3 O3 +9.893499 [ C24 H34 N3 O3, overall=35.88, db=0.00, mfg=71.77 ] C24 H34 N3 O3 +9.893499 + 412.2603 9.893499 35.88 (435.2479, 4170.8)(436.2526, 1422.92)(825.5287, 6405.3)(826.5289, 3757.91) FindByMolecularFeature C24 H34 N3 O3 4
C24 H44 O18 [ C24 H44 O18, overall=49.63, db=0.00, mfg=99.26 ] C24 H44 O18 + 620.2526 3.2879999 49.63 (643.2427, 268256.34)(644.2459, 72612.13)(645.2483, 19410.51)(646.2518, 3613.41)(1263.4932, 20806.42)(1264.4971, 11540.59)(1265.4998, 4904.57)(621.2594, 13024.03)(622.2636, 3871.26)(638.2866, 64133.34)(639.2898, 18303.54)(640.2934, 4742.38) FindByMolecularFeature C24 H44 O18 4
C25 H14 N10 O14 [ C25 H14 N10 O14, overall=36.22, db=0.00, mfg=72.44 ] C25 H14 N10 O14 + 678.07 6.486 36.22 (679.0773, 10508.75)(680.0772, 2959.6)(696.0999, 3300.49) FindByMolecularFeature C25 H14 N10 O14 4
C25 H49 O2 [ C25 H49 O2, overall=36.24, db=0.00, mfg=72.48 ] C25 H49 O2 + 381.372 14.389999 36.24 (382.3792, 9260.17)(383.3859, 2914.48) FindByMolecularFeature C25 H49 O2 4
C27 H31 N [ C27 H31 N, overall=33.33, db=0.00, mfg=66.67 ] C27 H31 N - 369.2432 13.724501 33.33 (368.236, 11253.94)(369.2393, 4981.54)(370.241, 1094.25) FindByMolecularFeature C27 H31 N 4
C27 H55 N3 O12 [ C27 H55 N3 O12, overall=43.59, db=0.00, mfg=87.19 ] C27 H55 N3 O12 + 613.3786 6.3915 43.59 (614.3859, 84129.52)(615.3888, 18627.68)(616.3916, 1991.5) FindByMolecularFeature C27 H55 N3 O12 4
C27 H60 N23 O8 [ C27 H60 N23 O8, overall=35.76, db=0.00, mfg=71.52 ] C27 H60 N23 O8 + 834.4992 6.145 35.76 (835.5064, 4904.3)(836.507, 1953.95) FindByMolecularFeature C27 H60 N23 O8 4
C28 H52 N2 O16 [ C28 H52 N2 O16, overall=47.06, db=0.00, mfg=94.12 ] C28 H52 N2 O16 + 672.3319 3.4585 47.06 (673.3392, 18977.84)(674.3424, 5626.07)(675.3461, 2299.4) FindByMolecularFeature C28 H52 N2 O16 4
C28 H58 N30 O4 [ C28 H58 N30 O4, overall=34.33, db=0.00, mfg=68.67 ] C28 H58 N30 O4 + 878.5262 6.23125 34.33 (879.5334, 6150.23)(880.5351, 2983.1) FindByMolecularFeature C28 H58 N30 O4 4
C28 H59 Cl2 N12 O15 [ C28 H59 Cl2 N12 O15, overall=31.83, db=0.00, mfg=63.67 ] C28 H59 Cl2 N12 O15 - 873.3587 0.89175 31.83 (872.3514, 3653.08)(873.3622, 1742.21)(874.3499, 3087.68) FindByMolecularFeature C28 H59 Cl2 N12 O15 4
C29 H27 Cl N4 O2 [ C29 H27 Cl N4 O2, overall=48.41, db=0.00, mfg=96.82 ] C29 H27 Cl N4 O2 - 498.1824 7.7644997 48.41 (497.1752, 6323.4)(498.1783, 1885.77)(499.1733, 2380.51)(500.1747, 474.87)(557.1908, 796.89) FindByMolecularFeature C29 H27 Cl N4 O2 4
C29 H28 Cl2 N4 O [ C29 H28 Cl2 N4 O, overall=49.03, db=0.00, mfg=98.06 ] C29 H28 Cl2 N4 O - 518.1636 9.232751 49.03 (517.1564, 11998.17)(518.1595, 3585.53)(519.1543, 7857.93)(520.1566, 2218.71)(521.1538, 1633.98) FindByMolecularFeature C29 H28 Cl2 N4 O 4
C29 H28 Cl2 N4 O2 [ C29 H28 Cl2 N4 O2, overall=48.97, db=0.00, mfg=97.93 ] C29 H28 Cl2 N4 O2 - 534.1588 7.183 48.97 (533.1514, 14605.32)(534.1541, 4289.57)(535.1493, 9153.34)(536.1528, 2702.18)(537.1477, 1717.78) FindByMolecularFeature C29 H28 Cl2 N4 O2 4
C29 H28 Cl2 N4 O2 -7.76525 [ C29 H28 Cl2 N4 O2, overall=48.78, db=0.00, mfg=97.56 ] C29 H28 Cl2 N4 O2 -7.76525 - 534.1585 7.76525 48.78 (533.1512, 13357.31)(534.1543, 4179.43)(535.1488, 9044.28)(536.1519, 2511.36)(537.1487, 1578.41) FindByMolecularFeature C29 H28 Cl2 N4 O2 4
C29 H34 N16 O2 [ C29 H34 N16 O2, overall=37.28, db=0.00, mfg=74.55 ] C29 H34 N16 O2 + 638.3057 9.17375 37.28 (661.2957, 2114.37)(639.3127, 5446.52)(640.3157, 2209.0) FindByMolecularFeature C29 H34 N16 O2 4
C29 H42 N4 O4 [ C29 H42 N4 O4, overall=39.62, db=0.00, mfg=79.24 ] C29 H42 N4 O4 + 510.3205 9.89725 39.62 (533.3103, 2068.12)(511.3278, 6906.02)(512.331, 2068.73) FindByMolecularFeature C29 H42 N4 O4 4
C29 H55 N15 [ C29 H55 N15, overall=35.08, db=0.00, mfg=70.16 ] C29 H55 N15 + 613.4755 12.80725 35.08 (614.4841, 4124.32)(615.4862, 1909.59) FindByMolecularFeature C29 H55 N15 4
C29 H64 N24 [ C29 H64 N24, overall=23.81, db=0.00, mfg=47.62 ] C29 H64 N24 + 748.5767 0.904 23.81 (771.5688, 11752.13)(766.6084, 9753.09) FindByMolecularFeature C29 H64 N24 4
C3 H3 N5 O2 [ C3 H3 N5 O2, overall=29.37, db=0.00, mfg=58.74 ] C3 H3 N5 O2 + 141.0277 0.83725 29.37 (124.0244, 102808.66)(125.0258, 17859.31)(142.0352, 6434.55) FindByMolecularFeature C3 H3 N5 O2 4
C3 H5 Cl3 S4 [ C3 H5 Cl3 S4, overall=19.61, db=0.00, mfg=39.22 ] C3 H5 Cl3 S4 + 273.8369 0.8945 19.61 (296.8248, 4508.24)(570.661, 7312.33) FindByMolecularFeature C3 H5 Cl3 S4 4
C30 H32 N16 O [ C30 H32 N16 O, overall=37.86, db=0.00, mfg=75.71 ] C30 H32 N16 O + 632.294 9.1785 37.86 (655.2862, 2344.44)(633.3013, 8731.2)(634.3054, 3222.38) FindByMolecularFeature C30 H32 N16 O 4
C30 H36 N16 O4 [ C30 H36 N16 O4, overall=35.77, db=0.00, mfg=71.55 ] C30 H36 N16 O4 - 684.3099 6.953 35.77 (683.3026, 2646.72)(684.3074, 1077.1) FindByMolecularFeature C30 H36 N16 O4 4
C30 H40 N8 [ C30 H40 N8, overall=34.42, db=0.00, mfg=68.83 ] C30 H40 N8 + 512.3356 10.60775 34.42 (535.3258, 1493.76)(513.3428, 3743.05)(514.3496, 1433.62) FindByMolecularFeature C30 H40 N8 4
C30 H46 N21 O4 [ C30 H46 N21 O4, overall=37.24, db=0.00, mfg=74.48 ] C30 H46 N21 O4 - 764.4039 5.72775 37.24 (763.3966, 4069.06)(764.3989, 1478.15) FindByMolecularFeature C30 H46 N21 O4 4
C31 H37 N28 O2 -6.8772507 [ C31 H37 N28 O2, overall=35.02, db=0.00, mfg=70.04 ] C31 H37 N28 O2 -6.8772507 - 833.3655 6.8772507 35.02 (832.3582, 3200.19)(833.3622, 1407.15) FindByMolecularFeature C31 H37 N28 O2 4
C31 H48 N10 O S3 [ C31 H48 N10 O S3, overall=44.14, db=0.00, mfg=88.28 ] C31 H48 N10 O S3 + 672.3185 6.95875 44.14 (673.3258, 4894.88)(674.3275, 2162.66)(675.3223, 1086.56) FindByMolecularFeature C31 H48 N10 O S3 4
C31 H54 N30 O [ C31 H54 N30 O, overall=32.40, db=0.00, mfg=64.80 ] C31 H54 N30 O + 862.5088 10.62625 32.4 (863.5161, 8628.07)(864.52, 4676.15) FindByMolecularFeature C31 H54 N30 O 4
C31 H67 Cl2 N11 O2 [ C31 H67 Cl2 N11 O2, overall=35.63, db=0.00, mfg=71.27 ] C31 H67 Cl2 N11 O2 - 695.4859 0.8925 35.63 (694.4786, 10447.68)(695.4784, 3152.06)(696.4759, 7097.52)(697.4863, 1486.3)(698.4756, 3918.67) FindByMolecularFeature C31 H67 Cl2 N11 O2 4
C31 H67 Cl2 N8 O9 S [ C31 H67 Cl2 N8 O9 S, overall=30.00, db=0.00, mfg=60.00 ] C31 H67 Cl2 N8 O9 S + 797.4131 0.9015 30 (798.4192, 20146.33)(799.442, 4673.45)(800.4156, 16836.85)(801.4372, 2757.45) FindByMolecularFeature C31 H67 Cl2 N8 O9 S 4
C32 H40 N11 O2 [ C32 H40 N11 O2, overall=37.09, db=0.00, mfg=74.17 ] C32 H40 N11 O2 + 610.3358 6.563 37.09 (611.3431, 5426.41)(612.3473, 2150.81) FindByMolecularFeature C32 H40 N11 O2 4
C32 H44 N4 O4 [ C32 H44 N4 O4, overall=49.78, db=0.00, mfg=99.55 ] C32 H44 N4 O4 + 548.3361 7.753 49.78 (549.3434, 28172.12)(550.3464, 10432.28)(551.3491, 2178.28) FindByMolecularFeature C32 H44 N4 O4 4
C32 H46 N4 O4 [ C32 H46 N4 O4, overall=48.88, db=0.00, mfg=97.77 ] C32 H46 N4 O4 + 550.3517 7.92175 48.88 (551.359, 16446.7)(552.3615, 5794.45)(553.364, 1479.48) FindByMolecularFeature C32 H46 N4 O4 4
C32 H49 N22 O3 [ C32 H49 N22 O3, overall=23.81, db=0.00, mfg=47.62 ] C32 H49 N22 O3 - 789.4294 0.88975 23.81 (788.4222, 2897.1)(789.4078, 2487.49)(790.4237, 7104.52)(834.434, 3240.31) FindByMolecularFeature C32 H49 N22 O3 4
C33 H36 N11 O3 [ C33 H36 N11 O3, overall=36.34, db=0.00, mfg=72.68 ] C33 H36 N11 O3 + 634.3003 6.252 36.34 (635.3076, 4892.05)(636.3117, 2030.87) FindByMolecularFeature C33 H36 N11 O3 4
C33 H46 N6 O3 S2 [ C33 H46 N6 O3 S2, overall=41.74, db=0.00, mfg=83.49 ] C33 H46 N6 O3 S2 + 638.3085 6.95825 41.74 (639.3158, 8131.85)(640.3185, 3222.24)(641.3057, 1772.71) FindByMolecularFeature C33 H46 N6 O3 S2 4
C34 H44 N13 O [ C34 H44 N13 O, overall=48.21, db=0.00, mfg=96.43 ] C34 H44 N13 O + 650.3785 9.08075 48.21 (651.3858, 15218.46)(652.3899, 6844.24)(653.3916, 1798.99)(1301.7706, 2148.44) FindByMolecularFeature C34 H44 N13 O 4
C34 H46 N5 S5 [ C34 H46 N5 S5, overall=40.26, db=0.00, mfg=80.53 ] C34 H46 N5 S5 - 684.2364 6.9537497 40.26 (683.2288, 3666.33)(684.2314, 1673.9)(685.2273, 1535.21)(743.2434, 707.53) FindByMolecularFeature C34 H46 N5 S5 4
C35 H50 N6 O6 [ C35 H50 N6 O6, overall=46.02, db=0.00, mfg=92.03 ] C35 H50 N6 O6 + 650.3786 9.2515 46.02 (651.3859, 21680.38)(652.3901, 9071.13)(653.3959, 2930.3) FindByMolecularFeature C35 H50 N6 O6 4
C35 H58 N29 O [ C35 H58 N29 O, overall=33.86, db=0.00, mfg=67.73 ] C35 H58 N29 O + 900.5379 6.26725 33.86 (901.5451, 6558.2)(902.5487, 3254.98) FindByMolecularFeature C35 H58 N29 O 4
C35 H75 N3 O2 [ C35 H75 N3 O2, overall=36.89, db=0.00, mfg=73.77 ] C35 H75 N3 O2 - 569.5861 0.893 36.89 (1138.1664, 1901.02)(1139.1559, 1671.41)(568.5784, 4861.34)(569.5812, 2046.26) FindByMolecularFeature C35 H75 N3 O2 4
C36 H40 N2 O6 S [ C36 H40 N2 O6 S, overall=43.54, db=0.00, mfg=87.08 ] C36 H40 N2 O6 S + 628.262 6.97125 43.54 (1279.5118, 1696.4)(1280.519, 1561.73)(629.2679, 19124.74)(630.2735, 7199.73)(631.2756, 2884.95)(1257.5227, 1839.97)(1258.5277, 1646.82) FindByMolecularFeature C36 H40 N2 O6 S 4
C36 H55 N23 O [ C36 H55 N23 O, overall=35.00, db=0.00, mfg=70.00 ] C36 H55 N23 O + 825.4935 6.5237503 35 (826.5028, 5471.66)(827.5065, 2373.8) FindByMolecularFeature C36 H55 N23 O 4
C36 H72 N6 [ C36 H72 N6, overall=22.04, db=0.00, mfg=44.08 ] C36 H72 N6 - 588.5798 0.89199996 22.04 (1176.1576, 1963.76)(587.5731, 2633.68) FindByMolecularFeature C36 H72 N6 4
C37 H22 N3 O3 [ C37 H22 N3 O3, overall=33.20, db=0.00, mfg=66.39 ] C37 H22 N3 O3 + 556.168 13.15275 33.2 (557.1753, 21473.02)(558.1746, 8777.06) FindByMolecularFeature C37 H22 N3 O3 4
C37 H38 N2 O S5 [ C37 H38 N2 O S5, overall=35.76, db=0.00, mfg=71.53 ] C37 H38 N2 O S5 + 686.1585 13.30375 35.76 (709.1522, 1800.68)(710.1487, 1364.76)(704.1925, 5796.02)(705.193, 3731.94)(706.1922, 3063.13) FindByMolecularFeature C37 H38 N2 O S5 4
C37 H39 O S4 [ C37 H39 O S4, overall=37.23, db=0.00, mfg=74.45 ] C37 H39 O S4 + 627.1884 13.63175 37.23 (628.1957, 202770.19)(629.1965, 115160.33)(630.1949, 87511.39) FindByMolecularFeature C37 H39 O S4 4
C37 H44 O6 S2 [ C37 H44 O6 S2, overall=43.28, db=0.00, mfg=86.55 ] C37 H44 O6 S2 + 648.2573 9.17775 43.28 (671.2503, 2757.1)(649.2644, 7756.27)(650.2685, 3298.63)(651.2684, 2029.61) FindByMolecularFeature C37 H44 O6 S2 4
C38 H54 N13 O2 [ C38 H54 N13 O2, overall=33.55, db=0.00, mfg=67.09 ] C38 H54 N13 O2 + 724.452 9.6845 33.55 (725.4593, 6196.69)(726.4642, 3025.72) FindByMolecularFeature C38 H54 N13 O2 4
C38 H79 N [ C38 H79 N, overall=44.91, db=0.00, mfg=89.82 ] C38 H79 N + 549.6217 14.880501 44.91 (550.629, 12314.99)(551.6321, 6062.06)(552.6367, 2049.58) FindByMolecularFeature C38 H79 N 4
C39 H64 N26 O3 [ C39 H64 N26 O3, overall=32.93, db=0.00, mfg=65.86 ] C39 H64 N26 O3 + 944.5648 6.346 32.93 (945.5721, 5111.6)(946.5756, 2660.77) FindByMolecularFeature C39 H64 N26 O3 4
C4 H Cl3 N2 S3 [ C4 H Cl3 N2 S3, overall=22.79, db=0.00, mfg=45.58 ] C4 H Cl3 N2 S3 - 277.8392 0.88399994 22.79 (614.6862, 8543.9)(276.8319, 39227.04)(277.8355, 709.29) FindByMolecularFeature C4 H Cl3 N2 S3 4
C4 H15 N4 O3 S [ C4 H15 N4 O3 S, overall=23.76, db=0.00, mfg=47.53 ] C4 H15 N4 O3 S + 199.0876 3.7399998 23.76 (222.0772, 5095.71)(200.0939, 2205.92) FindByMolecularFeature C4 H15 N4 O3 S 4
C4 H3 Cl3 N3 O S3 [ C4 H3 Cl3 N3 O S3, overall=23.75, db=0.00, mfg=47.50 ] C4 H3 Cl3 N3 O S3 + 309.8509 0.89100003 23.75 (332.8398, 35243.16)(642.6823, 5448.06) FindByMolecularFeature C4 H3 Cl3 N3 O S3 4
C40 H46 N3 O S3 [ C40 H46 N3 O S3, overall=38.78, db=0.00, mfg=77.57 ] C40 H46 N3 O S3 - 680.2787 6.9607496 38.78 (679.2714, 2954.9)(680.2747, 1609.28)(681.2814, 880.09) FindByMolecularFeature C40 H46 N3 O S3 4
C40 H71 N3 [ C40 H71 N3, overall=23.50, db=0.00, mfg=47.00 ] C40 H71 N3 - 593.5593 0.89425004 23.5 (592.552, 7120.05)(593.5671, 2235.12)(594.5389, 7240.43)(652.5793, 2895.21) FindByMolecularFeature C40 H71 N3 4
C41 H42 O4 S [ C41 H42 O4 S, overall=46.57, db=0.00, mfg=93.15 ] C41 H42 O4 S + 630.2798 9.131249 46.57 (653.2707, 2085.1)(631.2879, 15044.5)(632.2902, 6413.15)(633.293, 2800.81)(1261.5597, 1702.11)(1262.5621, 1523.99) FindByMolecularFeature C41 H42 O4 S 4
C41 H68 Cl3 N5 O4 S2 [ C41 H68 Cl3 N5 O4 S2, overall=31.90, db=0.00, mfg=63.81 ] C41 H68 Cl3 N5 O4 S2 - 863.3783 0.88975 31.9 (862.373, 5265.5)(863.3686, 3515.0)(864.3697, 4104.96)(865.3731, 1875.05)(866.3622, 4034.9)(844.3566, 2078.24) FindByMolecularFeature C41 H68 Cl3 N5 O4 S2 4
C41 H81 N4 O3 [ C41 H81 N4 O3, overall=26.35, db=0.00, mfg=52.70 ] C41 H81 N4 O3 - 677.6369 0.88175 26.35 (676.6283, 4103.76)(677.6138, 2261.43)(722.6369, 2826.41) FindByMolecularFeature C41 H81 N4 O3 4
C41 H86 N9 S [ C41 H86 N9 S, overall=23.81, db=0.00, mfg=47.61 ] C41 H86 N9 S + 736.673 0.905 23.81 (759.6635, 10585.87)(754.7066, 7047.21) FindByMolecularFeature C41 H86 N9 S 4
C42 H84 Cl N11 O2 [ C42 H84 Cl N11 O2, overall=34.43, db=0.00, mfg=68.86 ] C42 H84 Cl N11 O2 - 809.6503 0.9165 34.43 (808.643, 1675.51)(809.6416, 866.02)(810.6433, 979.42) FindByMolecularFeature C42 H84 Cl N11 O2 4
C43 H86 N2 S4 [ C43 H86 N2 S4, overall=23.81, db=0.00, mfg=47.62 ] C43 H86 N2 S4 + 758.5636 0.90250003 23.81 (781.5525, 9590.97)(776.6012, 7981.41) FindByMolecularFeature C43 H86 N2 S4 4
C44 H65 N21 O3 [ C44 H65 N21 O3, overall=31.23, db=0.00, mfg=62.46 ] C44 H65 N21 O3 + 935.5591 11.6585 31.23 (936.5664, 3168.53)(937.568, 1905.25) FindByMolecularFeature C44 H65 N21 O3 4
C44 H86 Cl N O4 S [ C44 H86 Cl N O4 S, overall=23.81, db=0.00, mfg=47.62 ] C44 H86 Cl N O4 S + 759.5924 0.90024996 23.81 (782.5821, 4946.59)(777.6304, 3884.68) FindByMolecularFeature C44 H86 Cl N O4 S 4
C44 H91 Cl N7 O3 S [ C44 H91 Cl N7 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C44 H91 Cl N7 O3 S - 832.6624 14.09225 23.81 (831.652, 801.71)(877.6615, 1666.98)(878.6638, 1517.13)(879.6638, 1189.78) FindByMolecularFeature C44 H91 Cl N7 O3 S 4
C45 H16 N17 O2 [ C45 H16 N17 O2, overall=32.94, db=0.00, mfg=65.88 ] C45 H16 N17 O2 + 826.1674 6.757 32.94 (827.1747, 6428.44)(828.1766, 3230.94) FindByMolecularFeature C45 H16 N17 O2 4
C46 H82 N6 O2 [ C46 H82 N6 O2, overall=23.81, db=0.00, mfg=47.62 ] C46 H82 N6 O2 + 750.649 0.90325004 23.81 (773.6394, 6744.6)(768.6838, 3881.04) FindByMolecularFeature C46 H82 N6 O2 4
C47 H30 Cl N3 S [ C47 H30 Cl N3 S, overall=34.58, db=0.00, mfg=69.16 ] C47 H30 Cl N3 S + 703.1863 13.380249 34.58 (704.1935, 5632.3)(705.1934, 3780.35)(706.1926, 3172.62) FindByMolecularFeature C47 H30 Cl N3 S 4
C48 H49 Cl2 N13 [ C48 H49 Cl2 N13, overall=34.05, db=0.00, mfg=68.11 ] C48 H49 Cl2 N13 - 877.363 0.892 34.05 (876.3557, 2542.18)(877.349, 1659.77)(878.3526, 2508.64)(879.3613, 1369.62) FindByMolecularFeature C48 H49 Cl2 N13 4
C48 H70 N11 O [ C48 H70 N11 O, overall=49.81, db=0.00, mfg=99.61 ] C48 H70 N11 O + 816.5772 7.783 49.81 (799.5722, 47501.27)(800.5753, 26710.12)(801.5777, 7978.46)(839.566, 428859.88)(840.5687, 244490.84)(841.5713, 70436.66)(842.5748, 16335.89)(843.5782, 5690.06)(817.5835, 236630.42)(818.5866, 121346.66)(819.5892, 36295.8)(820.5918, 7662.97)(821.5935, 1228.91) FindByMolecularFeature C48 H70 N11 O 4
C48 H80 N4 O3 [ C48 H80 N4 O3, overall=31.25, db=0.00, mfg=62.50 ] C48 H80 N4 O3 - 760.6238 13.429001 31.25 (759.6154, 1058.8)(760.6193, 667.59)(805.6213, 3637.26)(806.6246, 2962.45)(807.6242, 1150.9) FindByMolecularFeature C48 H80 N4 O3 4
C49 H54 Cl3 N12 S2 [ C49 H54 Cl3 N12 S2, overall=32.67, db=0.00, mfg=65.34 ] C49 H54 Cl3 N12 S2 - 979.3089 0.89225006 32.67 (978.3016, 3853.1)(979.2988, 3059.57)(980.3035, 3763.86)(981.3037, 2526.48)(982.3016, 3810.87) FindByMolecularFeature C49 H54 Cl3 N12 S2 4
C5 H2 Cl2 N4 S5 [ C5 H2 Cl2 N4 S5, overall=23.68, db=0.00, mfg=47.36 ] C5 H2 Cl2 N4 S5 - 347.8241 0.884 23.68 (740.6402, 3100.4)(346.8163, 19125.04)(392.8239, 842.18) FindByMolecularFeature C5 H2 Cl2 N4 S5 4
C5 H2 N3 O S2 [ C5 H2 N3 O S2, overall=41.80, db=0.00, mfg=83.59 ] C5 H2 N3 O S2 - 183.962 0.8185 41.8 (182.9551, 8306.72)(183.9551, 695.05)(184.9517, 872.94)(228.96, 25733.53)(229.9614, 1855.39)(230.9574, 3069.0) FindByMolecularFeature C5 H2 N3 O S2 4
C5 H9 N O3 [ C5 H9 N O3, overall=23.56, db=0.00, mfg=47.12 ] C5 H9 N O3 + 131.061 1.19775 23.56 (154.0505, 6547.71)(132.0658, 6228.36) FindByMolecularFeature C5 H9 N O3 4
C54 H47 N6 O9 S [ C54 H47 N6 O9 S, overall=23.81, db=0.00, mfg=47.62 ] C54 H47 N6 O9 S + 955.3124 0.901 23.81 (978.2965, 5002.25)(956.3198, 11653.38) FindByMolecularFeature C54 H47 N6 O9 S 4
C57 H118 N4 O S3 [ C57 H118 N4 O S3, overall=32.70, db=0.00, mfg=65.40 ] C57 H118 N4 O S3 - 970.8431 0.89175004 32.7 (969.8359, 2353.81)(970.8426, 1982.63)(971.844, 1541.72) FindByMolecularFeature C57 H118 N4 O S3 4
C58 H70 N4 O5 S2 [ C58 H70 N4 O5 S2, overall=48.62, db=0.00, mfg=97.24 ] C58 H70 N4 O5 S2 - 966.4796 7.859 48.62 (965.4723, 5610.08)(966.4763, 3414.55)(967.4743, 1632.92)(968.4751, 528.57) FindByMolecularFeature C58 H70 N4 O5 S2 4
C6 Cl2 N O4 S4 [ C6 Cl2 N O4 S4, overall=19.36, db=0.00, mfg=38.73 ] C6 Cl2 N O4 S4 + 347.8047 0.89050007 19.36 (348.8142, 8543.4)(696.6118, 5896.5)(697.6248, 1696.96)(698.5969, 4434.38) FindByMolecularFeature C6 Cl2 N O4 S4 4
C6 H Cl N3 O4 S5 [ C6 H Cl N3 O4 S5, overall=23.77, db=0.00, mfg=47.54 ] C6 H Cl N3 O4 S5 - 373.8264 0.87925 23.77 (806.6665, 2565.87)(372.8188, 3638.26) FindByMolecularFeature C6 H Cl N3 O4 S5 4
C6 H16 Cl N3 [ C6 H16 Cl N3, overall=23.78, db=0.00, mfg=47.56 ] C6 H16 Cl N3 + 165.1029 1.332 23.78 (188.0926, 6046.09)(166.1077, 4539.46) FindByMolecularFeature C6 H16 Cl N3 4
C6 H2 Cl2 N O6 S3 [ C6 H2 Cl2 N O6 S3, overall=23.81, db=0.00, mfg=47.62 ] C6 H2 Cl2 N O6 S3 + 349.8434 0.89 23.81 (332.8401, 35860.16)(350.8494, 5772.88) FindByMolecularFeature C6 H2 Cl2 N O6 S3 4
C6 H2 N2 O3 S4 [ C6 H2 N2 O3 S4, overall=23.81, db=0.00, mfg=47.61 ] C6 H2 N2 O3 S4 + 277.8957 0.88600004 23.81 (300.884, 9324.45)(556.8004, 7367.14) FindByMolecularFeature C6 H2 N2 O3 S4 4
C6 H2 N2 O4 S5 [ C6 H2 N2 O4 S5, overall=23.73, db=0.00, mfg=47.46 ] C6 H2 N2 O4 S5 + 325.8623 0.889 23.73 (348.8508, 13386.38)(652.7264, 6421.39) FindByMolecularFeature C6 H2 N2 O4 S5 4
C-6 NBD-dihydro-Ceramide C-6 NBD-dihydro-Ceramide [ C30 H51 N5 O6, overall=38.01, db=38.01, CAS ID=114301-95-0, METLIN ID=44979 ] 114301-95-0 C-6 NBD-dihydro-Ceramide + 599.3601 12.5475 38.01 (600.3684, 2790.28)(601.3748, 1871.08) FindByMolecularFeature C30 H51 N5 O6 4
C7 Cl2 N O3 S5 [ C7 Cl2 N O3 S5, overall=22.52, db=0.00, mfg=45.04 ] C7 Cl2 N O3 S5 + 375.7842 0.89100003 22.52 (398.7741, 6838.8)(752.5759, 5479.14) FindByMolecularFeature C7 Cl2 N O3 S5 4
C7 H Cl2 O S4 [ C7 H Cl2 O S4, overall=32.14, db=0.00, mfg=64.27 ] C7 H Cl2 O S4 - 298.8294 0.911 32.14 (297.8222, 10060.43)(298.8133, 2271.93)(299.8199, 6179.42)(357.8384, 5028.06) FindByMolecularFeature C7 H Cl2 O S4 4
C7 H14 N2 O2 [ C7 H14 N2 O2, overall=21.15, db=0.00, mfg=42.29 ] C7 H14 N2 O2 + 158.1073 1.3905001 21.15 (181.0975, 8918.89)(159.1138, 14451.33) FindByMolecularFeature C7 H14 N2 O2 4
C7 H15 N2 O2 S [ C7 H15 N2 O2 S, overall=23.80, db=0.00, mfg=47.61 ] C7 H15 N2 O2 S + 191.0824 1.001 23.8 (174.0813, 11101.2)(214.0745, 13482.51)(192.0883, 7435.04)(193.0895, 2268.95)(194.0851, 5276.44)(209.1193, 9765.67) FindByMolecularFeature C7 H15 N2 O2 S 4
C7 H16 N2 +0.93799996 [ C7 H16 N2, overall=23.81, db=0.00, mfg=47.62 ] C7 H16 N2 +0.93799996 + 128.1314 0.93799996 23.81 (129.1386, 4553.35)(146.1652, 32037.88) FindByMolecularFeature C7 H16 N2 4
C7 H2 Cl2 O3 S5 [ C7 H2 Cl2 O3 S5, overall=23.48, db=0.00, mfg=46.96 ] C7 H2 Cl2 O3 S5 - 363.7975 0.88175 23.48 (786.6095, 2777.28)(362.7907, 4569.16) FindByMolecularFeature C7 H2 Cl2 O3 S5 4
C7 H2 N S [ C7 H2 N S, overall=31.55, db=0.00, mfg=63.10 ] C7 H2 N S - 131.9898 0.831 31.55 (130.9825, 11608.31)(131.9847, 1818.28) FindByMolecularFeature C7 H2 N S 4
C7 H2 N3 O3 S [ C7 H2 N3 O3 S, overall=42.15, db=0.00, mfg=84.31 ] C7 H2 N3 O3 S - 207.9805 0.8555 42.15 (206.9733, 356359.84)(207.9761, 16449.61)(208.9769, 6934.5) FindByMolecularFeature C7 H2 N3 O3 S 4
C7 H20 N6 O4 S [ C7 H20 N6 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C7 H20 N6 O4 S + 284.1262 6.6400003 23.81 (267.1225, 1939.91)(307.1159, 4609.25)(285.1336, 4737.23) FindByMolecularFeature C7 H20 N6 O4 S 4
C8 Cl2 O S5 [ C8 Cl2 O S5, overall=22.54, db=0.00, mfg=45.07 ] C8 Cl2 O S5 - 341.7868 0.88600004 22.54 (682.5646, 2228.49)(340.7819, 3582.53)(386.7902, 1387.3) FindByMolecularFeature C8 Cl2 O S5 4
C8 H Cl N O8 S5 [ C8 H Cl N O8 S5, overall=23.80, db=0.00, mfg=47.60 ] C8 H Cl N O8 S5 + 433.8036 0.89074993 23.8 (416.8014, 11971.63)(434.8066, 3090.35) FindByMolecularFeature C8 H Cl N O8 S5 4
C8 H14 N7 +4.43425 [ C8 H14 N7, overall=23.76, db=0.00, mfg=47.52 ] C8 H14 N7 +4.43425 + 208.131 4.43425 23.76 (209.1382, 5175.25)(226.1651, 3342.98) FindByMolecularFeature C8 H14 N7 4
C8 H16 N2 O2 [ C8 H16 N2 O2, overall=28.29, db=0.00, mfg=56.58 ] C8 H16 N2 O2 + 172.1225 1.3985 28.29 (367.2346, 16385.67)(368.2284, 5103.69)(173.1292, 4615.31) FindByMolecularFeature C8 H16 N2 O2 4
C8 H17 N O3 +1.42625 [ C8 H17 N O3, overall=38.44, db=0.00, mfg=76.87 ] C8 H17 N O3 +1.42625 + 175.121 1.42625 38.44 (158.1178, 1810.77)(198.1143, 4746.06)(176.1283, 10205.52)(177.1319, 1589.25) FindByMolecularFeature C8 H17 N O3 4
C8 H18 Cl N4 O2 [ C8 H18 Cl N4 O2, overall=23.76, db=0.00, mfg=47.52 ] C8 H18 Cl N4 O2 - 237.1127 9.884001 23.76 (519.2259, 1570.41)(520.228, 864.17)(236.1047, 2258.86) FindByMolecularFeature C8 H18 Cl N4 O2 4
C8 H2 Cl2 N [ C8 H2 Cl2 N, overall=23.80, db=0.00, mfg=47.60 ] C8 H2 Cl2 N + 181.9563 0.83924997 23.8 (182.9634, 4677.17)(199.9902, 3580.53) FindByMolecularFeature C8 H2 Cl2 N 4
C8 H3 N2 O2 [ C8 H3 N2 O2, overall=23.80, db=0.00, mfg=47.60 ] C8 H3 N2 O2 - 159.0192 0.96125 23.8 (317.0302, 4766.03)(158.0121, 44127.69)(218.0312, 21411.14)(204.0176, 102823.81) FindByMolecularFeature C8 H3 N2 O2 4
C9 H14 N4 O2 +1.7967501 [ C9 H14 N4 O2, overall=30.33, db=0.00, mfg=60.65 ] C9 H14 N4 O2 +1.7967501 + 210.1109 1.7967501 30.33 (233.1005, 7881.76)(211.1189, 9576.79)(212.1169, 1905.5) FindByMolecularFeature C9 H14 N4 O2 4
C9 H18 O7 [ C9 H18 O7, overall=42.58, db=0.00, mfg=85.16 ] C9 H18 O7 + 238.106 1.5494999 42.58 (261.0952, 93824.34)(262.0988, 14456.45)(499.2005, 2196.64)(239.1124, 1164.75)(256.1394, 30199.47)(257.1439, 5026.54)(258.1427, 1863.26) FindByMolecularFeature C9 H18 O7 4
C9 H4 Cl2 N O S5 [ C9 H4 Cl2 N O S5, overall=23.81, db=0.00, mfg=47.62 ] C9 H4 Cl2 N O S5 - 371.8292 0.88025 23.81 (802.6685, 3430.25)(370.8222, 4412.24) FindByMolecularFeature C9 H4 Cl2 N O S5 4
Camptothecin Camptothecin [ C20 H16 N2 O4, overall=55.04, db=55.04, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ] 3/4/7689 Camptothecin + 370.0942 11.924251 55.04 C01897 (371.1019, 5644.6)(372.1016, 3024.65)(373.1012, 1708.31) FindByMolecularFeature C20 H16 N2 O4 4
Capsaicin Capsaicin [ C18 H27 N O3, overall=69.15, db=69.15, CAS ID=404-86-4, KEGG ID=C06866, METLIN ID=43476 ] 404-86-4 Capsaicin + 327.1796 0.99450004 69.15 C06866 (328.1875, 12361.23)(329.189, 3325.25) FindByMolecularFeature C18 H27 N O3 4
Carbidopa +1.62 Carbidopa [ C10 H14 N2 O4, overall=34.94, db=34.94, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa +1.62 + 226.0973 1.62 34.94 C07562 (227.1047, 8169.59)(244.131, 8978.32) FindByMolecularFeature C10 H14 N2 O4 4
Carbidopa +3.47725 Carbidopa [ C10 H14 N2 O4, overall=82.20, db=82.20, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa +3.47725 + 226.0963 3.47725 82.2 C07562 (249.0866, 5291.72)(227.1034, 36156.68)(228.1082, 5895.47)(229.1082, 2223.03) FindByMolecularFeature C10 H14 N2 O4 4
Carbidopa -3.5249999 Carbidopa [ C10 H14 N2 O4, overall=76.01, db=76.01, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa -3.5249999 - 226.0949 3.5249999 76.01 C07562 (225.0874, 5400.99)(226.0903, 966.18)(271.0928, 1007.69) FindByMolecularFeature C10 H14 N2 O4 4
Carboxyprimaquine Carboxyprimaquine [ C15 H18 N2 O3, overall=80.14, db=80.14, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine - 320.1361 5.9275002 80.14 (319.1289, 9495.87)(320.1329, 1965.59) FindByMolecularFeature C15 H18 N2 O3 4
Carboxyprimaquine +4.85325 Carboxyprimaquine [ C15 H18 N2 O3, overall=64.24, db=64.24, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine +4.85325 + 274.1323 4.85325 64.24 (275.1396, 13999.18)(276.1431, 4273.38)(292.166, 4919.08)(293.1717, 1166.56) FindByMolecularFeature C15 H18 N2 O3 4
Carboxyprimaquine +5.09175 Carboxyprimaquine [ C15 H18 N2 O3, overall=68.03, db=68.03, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine +5.09175 + 274.1323 5.09175 68.03 (275.1399, 16115.0)(276.1427, 4428.32) FindByMolecularFeature C15 H18 N2 O3 4
Carmamycin A Carmamycin A [ C25 H45 N3 O6 S, overall=42.80, db=42.80, METLIN ID=65481 ] Carmamycin A + 532.3335 6.4602504 42.8 (533.3407, 21990.46)(534.3441, 4131.78) FindByMolecularFeature C25 H45 N3 O6 S 4
Carylophyllene Oxide Carylophyllene Oxide [ C14 H22 O, overall=96.69, db=96.69, CAS ID=1139-30-6, METLIN ID=43972 ] 1139-30-6 Carylophyllene Oxide + 228.1486 1.4065 96.69 (229.1559, 752531.9)(230.1588, 96662.36)(231.1626, 10977.84)(232.1654, 1023.93) FindByMolecularFeature C14 H22 O 4
Cassaidine +10.614 Cassaidine [ C24 H41 N O4, overall=81.78, db=81.78, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine +10.614 + 407.3039 10.614 81.78 C08669 (408.3112, 94412.63)(409.3144, 26631.8) FindByMolecularFeature C24 H41 N O4 4
Cassiaside B2 Cassiaside B2 [ C39 H52 O25, overall=64.89, db=64.89, KEGG ID=C17674, METLIN ID=71854 ] Cassiaside B2 - 980.2977 0.89049995 64.89 C17674 (979.2904, 5172.35)(980.2937, 4864.35)(981.302, 3704.47) FindByMolecularFeature C39 H52 O25 4
Castanospermine +1.397 Castanospermine [ C8 H15 N O4, overall=70.01, db=70.01, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ] 79831-76-8 Castanospermine +1.397 + 167.1189 1.397 70.01 C02256 (190.1094, 31987.95)(191.1121, 3469.75)(357.2248, 10108.36)(358.2281, 2103.01) FindByMolecularFeature C8 H15 N O4 4
Ceanothine B -7.763 Ceanothine B [ C29 H36 N4 O4, overall=88.35, db=88.35, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ] 19471-43-3 Ceanothine B -7.763 - 504.274 7.763 88.35 C10001 (503.2667, 5108.52)(504.2696, 1876.06)(505.2731, 750.57) FindByMolecularFeature C29 H36 N4 O4 4
Celastramycin A Celastramycin A [ C17 H18 Cl3 N O3, overall=41.42, db=41.42, CAS ID=491600-94-3, METLIN ID=45553 ] 491600-94-3 Celastramycin A - 435.0436 3.66475 41.42 (434.0364, 4289.52)(435.0376, 1138.37) FindByMolecularFeature C17 H18 Cl3 N O3 4
Cephabacin F3 -0.89000005 Cephabacin F3 [ C32 H51 N11 O13 S, overall=60.48, db=60.48, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -0.89000005 - 889.3636 0.89000005 60.48 C15824 (888.3564, 3668.71)(889.3524, 2851.35)(890.3547, 4197.0) FindByMolecularFeature C32 H51 N11 O13 S 4
Chenodeoxycholic acid 3-sulfate -7.7619996 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=92.53, db=92.53, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -7.7619996 - 472.2477 7.7619996 92.53 (471.2404, 63327.47)(472.2436, 17006.64)(473.2432, 4897.84)(474.2432, 1102.86) FindByMolecularFeature C24 H40 O7 S 4 LMST05020024
Cholic Acid Methyl Ester +6.1785 Cholic Acid Methyl Ester [ C25 H42 O5, overall=38.66, db=38.66, CAS ID=1448-36-8, METLIN ID=73574 ] 1448-36-8 Cholic Acid Methyl Ester +6.1785 + 444.2816 6.1785 38.66 (445.2886, 116624.38)(446.2916, 15663.87) FindByMolecularFeature C25 H42 O5 4
cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid [ C15 H19 N O3, overall=76.83, db=76.83, KEGG ID=C15462, METLIN ID=70926 ] cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid + 261.137 3.5885 76.83 C15462 (284.1263, 8702.19)(279.1707, 14987.08)(280.1735, 3594.54) FindByMolecularFeature C15 H19 N O3 4
cis-Caryophyllene +10.13375 cis-Caryophyllene [ C14 H22, overall=84.24, db=84.24, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.13375 + 84.0956 10.13375 84.24 (107.0855, 2905.68)(191.1797, 10783.93)(192.1831, 2015.62) FindByMolecularFeature C14 H22 4
cis-Zeatin +1.01 cis-Zeatin [ C10 H13 N5 O, overall=84.26, db=84.26, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +1.01 + 219.1116 1.01 84.26 C15545 (242.1041, 2036.93)(220.1197, 13891.8)(221.1211, 2038.78) FindByMolecularFeature C10 H13 N5 O 4
Clofazimine -7.8405004 Clofazimine [ C27 H22 Cl2 N4, overall=93.15, db=93.15, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ] 2030-63-9 Clofazimine -7.8405004 - 532.1434 7.8405004 93.15 C06915 (531.1362, 7593.69)(532.138, 2366.48)(533.1347, 4348.11)(534.1364, 1160.93)(535.136, 826.84) FindByMolecularFeature C27 H22 Cl2 N4 4
Conchosin B Conchosin B [ C17 H20 O6, overall=98.10, db=98.10, CAS ID=28625-29-8, KEGG ID=C09373, METLIN ID=67640 ] 28625-29-8 Conchosin B + 320.1261 6.451 98.1 C09373 (321.132, 4461.67)(338.1601, 47460.9)(339.1641, 9507.86)(340.1676, 1747.93) FindByMolecularFeature C17 H20 O6 4
Convolamine Convolamine [ C17 H23 N O4, overall=76.31, db=76.31, CAS ID=500-56-1, KEGG ID=C10854, METLIN ID=68632 ] 500-56-1 Convolamine + 305.1629 3.9472501 76.31 C10854 (306.1702, 16399.89)(307.1724, 3913.93)(308.1639, 1448.97)(323.1962, 2405.04) FindByMolecularFeature C17 H23 N O4 4
Crotamiton Crotamiton [ C13 H17 N O, overall=63.78, db=63.78, CAS ID=483-63-6, KEGG ID=D01381, METLIN ID=3969 ] 483-63-6 Crotamiton + 225.1105 1.29875 63.78 D01381 (473.2089, 1516.72)(226.1192, 13100.96)(227.1276, 3068.74)(243.1429, 8619.3) FindByMolecularFeature C13 H17 N O 4
Cyclamin +9.238251 Cyclamin [ C58 H94 O27, overall=44.29, db=44.29, CAS ID=23643-76-7, KEGG ID=C08938, METLIN ID=67286 ] 23643-76-7 Cyclamin +9.238251 + 1222.597 9.238251 44.29 C08938 (1223.6033, 3073.44)(1224.6049, 2529.56)(1225.6182, 4332.14)(1226.6223, 3039.67)(1227.6328, 6050.64) FindByMolecularFeature C58 H94 O27 4
cyclohexylammonium cyclohexylammonium [ C6 H13 N, overall=47.51, db=47.51, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ] 108-91-8 cyclohexylammonium + 99.1047 0.86324996 47.51 C00571 (100.1122, 7628.83)(117.1385, 15987.0) FindByMolecularFeature C6 H13 N 4
Cymoxanil -1.3955 Cymoxanil [ C7 H10 N4 O3, overall=91.73, db=91.73, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil -1.3955 - 198.0753 1.3955 91.73 C18498 (395.141, 1105.48)(197.068, 29038.94)(198.0729, 2801.09)(199.0707, 799.11) FindByMolecularFeature C7 H10 N4 O3 4
Cys Lys His -5.8677497 Cys Lys His [ C15 H26 N6 O4 S, overall=89.20, db=89.20, METLIN ID=22280 ] Cys Lys His -5.8677497 - 386.1749 5.8677497 89.2 (385.1674, 19242.39)(386.1708, 4293.31)(387.1698, 1534.42) FindByMolecularFeature C15 H26 N6 O4 S 4
Decoside -7.39275 Decoside [ C30 H42 O9, overall=69.21, db=69.21, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -7.39275 - 606.3048 7.39275 69.21 C08860 (605.2969, 2235.79)(606.2999, 935.4) FindByMolecularFeature C30 H42 O9 4
Decoside -7.9797506 Decoside [ C30 H42 O9, overall=66.11, db=66.11, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -7.9797506 - 606.3034 7.9797506 66.11 C08860 (605.2961, 5891.46)(606.299, 2593.73) FindByMolecularFeature C30 H42 O9 4
Dehydrotestosterone Dehydrotestosterone [ C19 H26 O2, overall=84.41, db=84.41, Lipid ID=LMST02020018, KEGG ID=C14502, METLIN ID=41842 ] Dehydrotestosterone + 308.1745 5.2775 84.41 C14502 (309.1818, 12123.5)(310.1856, 2442.03) FindByMolecularFeature C19 H26 O2 4 LMST02020018
Descinolone acetonide Descinolone acetonide [ C24 H31 F O5, overall=89.83, db=89.83, CAS ID=2135-14-0, KEGG ID=C14653, METLIN ID=70236 ] 2135-14-0 Descinolone acetonide - 478.2353 9.106001 89.83 C14653 (477.2277, 10458.0)(478.2306, 2950.78)(479.2334, 844.43) FindByMolecularFeature C24 H31 F O5 4
Desmethyldeschlorobenzoyl Indomethacin Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=84.78, db=84.78, CAS ID=71982-15-5, METLIN ID=828 ] 71982-15-5 Desmethyldeschlorobenzoyl Indomethacin - 191.0581 5.16775 84.78 (190.0508, 12928.4)(191.0539, 1835.31) FindByMolecularFeature C10 H9 N O3 4
Desmethylranitidine Desmethylranitidine [ C12 H20 N4 O3 S, overall=55.18, db=55.18, CAS ID=66357-25-3, METLIN ID=2250 ] 66357-25-3 Desmethylranitidine + 317.1494 1.3965 55.18 (300.1485, 2800.3)(318.1567, 4155.66)(319.1565, 1950.43)(320.1646, 2689.93) FindByMolecularFeature C12 H20 N4 O3 S 4
Desmethylsufentanil Desmethylsufentanil [ C21 H28 N2 O2 S, overall=82.33, db=82.33, CAS ID=99759-68-9, METLIN ID=2523 ] 99759-68-9 Desmethylsufentanil + 372.1896 3.397 82.33 (373.1969, 20323.89)(374.1992, 4137.34)(375.1943, 1401.77) FindByMolecularFeature C21 H28 N2 O2 S 4
dexpanthenol dexpanthenol [ C9 H19 N O4, overall=46.46, db=46.46, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ] 81-13-0 dexpanthenol + 205.132 1.397 46.46 C05944 (188.1288, 40640.27)(189.1264, 15754.08)(228.1242, 12324.69)(206.1391, 14439.63)(207.1433, 1796.57) FindByMolecularFeature C9 H19 N O4 4
dexpanthenol +1.6205001 dexpanthenol [ C9 H19 N O4, overall=79.02, db=79.02, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ] 81-13-0 dexpanthenol +1.6205001 + 205.132 1.6205001 79.02 C05944 (188.1285, 21413.56)(189.1293, 1448.22)(228.1237, 3943.33)(206.1393, 12522.34)(207.1419, 1740.1) FindByMolecularFeature C9 H19 N O4 4
D-Fructofuranose 1,2':2,3'-dianhydride +1.0755 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=83.33, db=83.33, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride +1.0755 + 346.0879 1.0755 83.33 C04420 (347.0951, 34718.4)(348.0994, 5026.58) FindByMolecularFeature C12 H20 O10 4
D-Fructofuranose 1,2':2,3'-dianhydride -1.38625 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=67.65, db=67.65, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride -1.38625 - 324.1046 1.38625 67.65 C04420 (323.0978, 4707.01)(324.1017, 894.76)(325.106, 1076.39)(369.1018, 2172.67)(370.0997, 1085.1)(371.0984, 2137.16) FindByMolecularFeature C12 H20 O10 4
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=82.60, db=82.60, METLIN ID=58789, HMP ID=HMDB07207 ] DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) + 685.5669 13.121499 82.6 (686.5747, 60134.99)(687.5776, 23288.62)(688.5792, 7412.22) FindByMolecularFeature C43 H72 O5 4 HMDB07207
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) -13.109749 DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C43 H72 O5, overall=69.50, db=69.50, METLIN ID=58789, HMP ID=HMDB07207 ] DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) -13.109749 - 668.5384 13.109749 69.5 (667.5311, 10280.59)(668.5347, 4357.24) FindByMolecularFeature C43 H72 O5 4 HMDB07207
DG(24:1(15Z)/20:0/0:0) +0.90375 DG(24:1(15Z)/20:0/0:0) [ C47 H90 O5, overall=42.09, db=42.09, METLIN ID=59292, HMP ID=HMDB07832 ] DG(24:1(15Z)/20:0/0:0) +0.90375 + 734.6774 0.90375 42.09 (757.6659, 14054.63)(752.712, 10435.0) FindByMolecularFeature C47 H90 O5 4 HMDB07832
Diacetyl +1.0835 Diacetyl [ C4 H6 O2, overall=85.16, db=85.16, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ] 431-03-8 Diacetyl +1.0835 + 86.0368 1.0835 85.16 C00741 (87.0441, 26228.48)(88.0479, 1846.44)(104.0706, 15732.14) FindByMolecularFeature C4 H6 O2 4 HMDB03407
Dibutyl succinate -8.23275 Dibutyl succinate [ C12 H22 O4, overall=85.92, db=85.92, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate -8.23275 - 230.1515 8.23275 85.92 C19143 (229.1442, 28509.67)(230.1475, 4153.41)(211.1334, 2306.15) FindByMolecularFeature C12 H22 O4 4
Didanosine -1.3829999 Didanosine [ C10 H12 N4 O3, overall=89.73, db=89.73, CAS ID=69655-05-6, KEGG ID=C06953, METLIN ID=1998 ] 69655-05-6 Didanosine -1.3829999 - 236.0897 1.3829999 89.73 C06953 (235.0822, 2503.53)(295.1022, 1193.33)(281.0873, 1855.26)(217.0719, 31697.59)(218.0744, 3068.31)(219.0805, 991.13) FindByMolecularFeature C10 H12 N4 O3 4
Diethofencarb -6.3022504 Diethofencarb [ C14 H21 N O4, overall=79.78, db=79.78, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ] 87130-20-9 Diethofencarb -6.3022504 - 313.1517 6.3022504 79.78 C11077 (312.1444, 12772.06)(313.1498, 2255.68) FindByMolecularFeature C14 H21 N O4 4
Diethofencarb -6.3619995 Diethofencarb [ C14 H21 N O4, overall=79.22, db=79.22, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ] 87130-20-9 Diethofencarb -6.3619995 - 313.1517 6.3619995 79.22 C11077 (312.1443, 11065.25)(313.1483, 2255.37) FindByMolecularFeature C14 H21 N O4 4
Diethylene glycol +3.018 Diethylene glycol [ C4 H10 O3, overall=47.10, db=47.10, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +3.018 + 106.0632 3.018 47.1 C14689 (129.054, 1504.96)(107.07, 2748.71)(124.0967, 2455.55) FindByMolecularFeature C4 H10 O3 4
Dihomomethionine +1.401 Dihomomethionine [ C7 H15 N O2 S, overall=44.53, db=44.53, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ] Dihomomethionine +1.401 + 177.0808 1.401 44.53 C17217 (178.0874, 4003.91)(179.0871, 1406.36)(180.0906, 6998.57)(195.1154, 12640.01)(355.1698, 1623.13) FindByMolecularFeature C7 H15 N O2 S 4
Dihydrocelastryl Diacetate Dihydrocelastryl Diacetate [ C33 H44 O6, overall=90.30, db=90.30, CAS ID=, METLIN ID=44211 ] Dihydrocelastryl Diacetate - 536.3156 9.65675 90.3 (535.3082, 23080.06)(536.3111, 7803.07)(537.3113, 2366.26) FindByMolecularFeature C33 H44 O6 4
Dihydroxycarteolol M1 Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=79.44, db=79.44, CAS ID=, METLIN ID=1555 ] Dihydroxycarteolol M1 + 346.1502 3.0960002 79.44 (347.1574, 9242.02)(348.1606, 2173.57) FindByMolecularFeature C16 H24 N2 O5 4
Dihydroxycarteolol M2 +4.86125 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=79.91, db=79.91, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +4.86125 + 324.1691 4.86125 79.91 (325.1761, 10832.71)(326.178, 2745.98)(327.1833, 1229.43) FindByMolecularFeature C16 H24 N2 O5 4
Dimethoate Dimethoate [ C5 H12 N O3 P S2, overall=51.63, db=51.63, CAS ID=60-51-5, KEGG ID=C14326, METLIN ID=44564 ] 60-51-5 Dimethoate + 229.0023 0.831 51.63 C14326 (230.0093, 11497.08)(231.0083, 2458.02)(232.0067, 2278.68) FindByMolecularFeature C5 H12 N O3 P S2 4
Dimethyl suberate Dimethyl suberate [ C10 H18 O4, overall=62.31, db=62.31, CAS ID=1732-09-8, KEGG ID=C17803, METLIN ID=71908 ] 1732-09-8 Dimethyl suberate + 202.1219 6.91125 62.31 C17803 (185.1178, 3461.8)(225.1106, 10409.09)(226.1163, 1928.59)(203.1296, 5179.78)(220.1553, 8067.94)(221.1577, 2106.33)(222.1503, 990.73) FindByMolecularFeature C10 H18 O4 4
Dimethylaminoethyl reserpilinate -6.57725 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=69.73, db=69.73, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate -6.57725 - 469.2558 6.57725 69.73 C13441 (468.2486, 9227.65)(469.2516, 3165.67) FindByMolecularFeature C26 H35 N3 O5 4
Dinoflagellate luciferin +8.72225 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=91.14, db=91.14, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +8.72225 + 588.2941 8.72225 91.14 C19704 (589.3026, 14162.88)(590.3051, 5620.32)(591.3153, 1265.42) FindByMolecularFeature C33 H40 N4 O6 4
Dinoflagellate luciferin -8.76325 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=55.37, db=55.37, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin -8.76325 - 588.2933 8.76325 55.37 C19704 (587.286, 2711.0)(588.2877, 1168.34)(589.3013, 1655.98)(590.3053, 713.67) FindByMolecularFeature C33 H40 N4 O6 4
Dioxacarb +3.3277502 Dioxacarb [ C11 H13 N O4, overall=71.05, db=71.05, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb +3.3277502 + 223.085 3.3277502 71.05 C18953 (224.0925, 15913.89)(225.097, 3002.05)(241.1204, 2727.93)(464.1987, 1611.41) FindByMolecularFeature C11 H13 N O4 4
DL-Methionine sulfoxide DL-Methionine sulfoxide [ C5 H11 N O3 S, overall=97.03, db=97.03, CAS ID=62697-73-8, KEGG ID=, METLIN ID=6428, HMP ID=HMDB02005 ] 62697-73-8 DL-Methionine sulfoxide + 165.0464 0.9745 97.03 (166.0539, 233462.72)(167.0567, 15594.11)(168.0518, 11097.9) FindByMolecularFeature C5 H11 N O3 S 4 HMDB02005
Docosanedioic acid Docosanedioic acid [ C22 H42 O4, overall=99.14, db=99.14, Lipid ID=LMFA01170037, KEGG ID=C19625, METLIN ID=35989 ] Docosanedioic acid + 392.2895 14.0805 99.14 C19625 (393.2971, 51599.46)(394.3005, 13154.83)(395.3039, 2143.8) FindByMolecularFeature C22 H42 O4 4 LMFA01170037
dodecanamide +11.14775 dodecanamide [ C12 H25 N O, overall=79.65, db=79.65, Lipid ID=LMFA08010001, METLIN ID=75449 ] dodecanamide +11.14775 + 199.1945 11.14775 79.65 (222.1851, 1482.48)(200.2017, 9220.74)(201.2051, 1642.01) FindByMolecularFeature C12 H25 N O 4 LMFA08010001
Doxepin Doxepin [ C19 H21 N O, overall=77.65, db=77.65, CAS ID=1668-19-5, KEGG ID=C06971, METLIN ID=2463 ] 1668-19-5 Doxepin + 301.1439 4.95375 77.65 C06971 (302.1512, 26662.09)(303.1568, 6611.92) FindByMolecularFeature C19 H21 N O 4
D-Threitol D-Threitol [ C4 H10 O4, overall=76.91, db=76.91, CAS ID=2418-52-2, KEGG ID=C16884, METLIN ID=58213, HMP ID=HMDB04136 ] 2418-52-2 D-Threitol - 122.0595 5.60575 76.91 C16884 (121.0523, 83437.27)(122.0558, 7805.6)(123.0586, 652.72) FindByMolecularFeature C4 H10 O4 4 HMDB04136
D-Xylulose +1.05775 D-Xylulose [ C5 H10 O5, overall=86.10, db=86.10, CAS ID=551-84-8, KEGG ID=C00310, METLIN ID=63099 ] 551-84-8 D-Xylulose +1.05775 + 150.0533 1.05775 86.1 C00310 (173.0425, 47479.04)(174.0463, 2641.63)(323.094, 1476.45)(168.0869, 5285.65) FindByMolecularFeature C5 H10 O5 4
edetate edetate [ C10 H16 N2 O8, overall=81.83, db=81.83, CAS ID=, KEGG ID=C00284, METLIN ID=4007 ] edetate + 292.0908 0.96349996 81.83 C00284 (315.0797, 24684.71)(316.0814, 3403.04)(293.0984, 31927.31)(294.1029, 4029.0) FindByMolecularFeature C10 H16 N2 O8 4
Elastin Elastin [ C27 H48 N6 O6, overall=80.40, db=80.40, CAS ID=9007-58-3, KEGG ID=C00373, METLIN ID=65514 ] 9007-58-3 Elastin + 574.3444 6.454 80.4 C00373 (575.3517, 20401.39)(576.3525, 5458.69)(577.3488, 1323.75) FindByMolecularFeature C27 H48 N6 O6 4
Enalaprilat Enalaprilat [ C18 H24 N2 O5, overall=75.33, db=75.33, CAS ID=76420-72-9, KEGG ID=C11720, METLIN ID=2533 ] 76420-72-9 Enalaprilat + 348.1687 4.9652495 75.33 C11720 (349.176, 13180.81)(350.18, 3598.9) FindByMolecularFeature C18 H24 N2 O5 4
Endothal Endothal [ C8 H10 O5, overall=36.71, db=36.71, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal + 186.054 1.1005 36.71 C18724 (187.0587, 7384.55)(188.0562, 1529.56)(204.0882, 17739.48) FindByMolecularFeature C8 H10 O5 4
Enicoflavine +1.7590001 Enicoflavine [ C10 H13 N O4, overall=66.59, db=66.59, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine +1.7590001 + 211.0856 1.7590001 66.59 C09946 (212.0934, 8371.18)(213.0948, 1412.75)(229.1198, 2546.67) FindByMolecularFeature C10 H13 N O4 4
Enicoflavine -9.710251 Enicoflavine [ C10 H13 N O4, overall=21.43, db=21.43, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine -9.710251 - 211.0834 9.710251 21.43 C09946 (481.1806, 2283.23)(482.1833, 824.14)(483.1782, 1180.31)(210.0767, 1994.96) FindByMolecularFeature C10 H13 N O4 4
Epigallocatechin Epigallocatechin [ C15 H14 O7, overall=71.00, db=71.00, CAS ID=970-74-1, METLIN ID=44010 ] 970-74-1 Epigallocatechin - 306.0767 4.4755 71 (305.0694, 27989.05)(306.0725, 3822.46)(307.0697, 1856.37) FindByMolecularFeature C15 H14 O7 4
Erioflorin methacrylate -4.78675 Erioflorin methacrylate [ C23 H28 O7, overall=69.79, db=69.79, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate -4.78675 - 416.1854 4.78675 69.79 C09413 (415.1782, 4635.42)(416.1808, 1612.44)(417.1744, 709.7) FindByMolecularFeature C23 H28 O7 4
Eriosemaone C -7.76575 Eriosemaone C [ C31 H30 O8, overall=64.03, db=64.03, Lipid ID=LMPK12140004, METLIN ID=52494 ] Eriosemaone C -7.76575 - 576.1981 7.76575 64.03 (575.1909, 3053.47)(576.1919, 1095.09) FindByMolecularFeature C31 H30 O8 4 LMPK12140004
Eruberin A Eruberin A [ C25 H30 O8, overall=67.78, db=67.78, Lipid ID=LMPK12020167, METLIN ID=47383 ] Eruberin A - 458.1983 3.4407501 67.78 (457.1902, 2942.63)(458.1855, 858.29)(503.1965, 22251.84)(504.1998, 5272.92)(505.2034, 1384.84) FindByMolecularFeature C25 H30 O8 4 LMPK12020167
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.46175 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=77.52, db=77.52, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.46175 + 436.1864 10.46175 77.52 C15382 (437.1937, 16408.6)(438.1976, 5057.86) FindByMolecularFeature C24 H30 O6 4
Ethadione +3.964 Ethadione [ C7 H11 N O3, overall=42.90, db=42.90, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione +3.964 + 157.0751 3.964 42.9 C17724 (180.0658, 2203.29)(158.0821, 13920.01)(315.1579, 4140.55) FindByMolecularFeature C7 H11 N O3 4
Ethambutol aldehyde Ethambutol aldehyde [ C10 H20 N2 O2, overall=97.29, db=97.29, CAS ID=502-25-0, METLIN ID=2588 ] 502-25-0 Ethambutol aldehyde + 200.1532 4.382 97.29 (223.1425, 1199.69)(201.1604, 148398.08)(202.1638, 18808.63)(203.1653, 2015.17) FindByMolecularFeature C10 H20 N2 O2 4
Ethionine Ethionine [ C6 H13 N O2 S, overall=99.05, db=99.05, CAS ID=13073-35-3, KEGG ID=C11227, METLIN ID=68928 ] 13073-35-3 Ethionine - 209.072 3.81875 99.05 C11227 (208.0647, 83282.84)(209.0682, 7483.78)(210.0621, 4522.94) FindByMolecularFeature C6 H13 N O2 S 4
Ethofumesate Ethofumesate [ C13 H18 O5 S, overall=94.64, db=94.64, CAS ID=26225-79-6, KEGG ID=C18829, METLIN ID=72594 ] 26225-79-6 Ethofumesate - 346.1076 5.46275 94.64 C18829 (345.1003, 22198.0)(346.1037, 4236.93)(347.0992, 1492.74) FindByMolecularFeature C13 H18 O5 S 4
Ethylketocyclazocine Ethylketocyclazocine [ C19 H25 N O2, overall=73.79, db=73.79, CAS ID=36292-66-7, KEGG ID=C11795, METLIN ID=69225 ] 36292-66-7 Ethylketocyclazocine + 321.1726 3.41725 73.79 C11795 (322.1799, 31576.27)(323.1742, 7276.05)(324.1753, 2518.94) FindByMolecularFeature C19 H25 N O2 4
Fagomine +0.98 Fagomine [ C6 H13 N O3, overall=99.22, db=99.22, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +0.98 + 147.0899 0.98 99.22 C10144 (170.0796, 10618.53)(171.0806, 2078.3)(148.0971, 1116208.6)(149.1006, 76909.23)(150.1027, 10015.92) FindByMolecularFeature C6 H13 N O3 4
Falcarindiol Falcarindiol [ C17 H24 O2, overall=96.82, db=96.82, Lipid ID=LMFA05000005, KEGG ID=C08449, METLIN ID=36463 ] Falcarindiol + 282.1585 4.0272503 96.82 C08449 (283.1663, 329237.38)(284.1691, 59082.46)(285.1702, 8406.82)(286.166, 1581.86) FindByMolecularFeature C17 H24 O2 4 LMFA05000005
Farfugin A Farfugin A [ C15 H18 O, overall=82.36, db=82.36, METLIN ID=53416 ] Farfugin A + 236.1172 3.8145003 82.36 (219.1152, 2977.56)(237.1243, 33740.25)(238.1294, 5685.48) FindByMolecularFeature C15 H18 O 4
Finaconitine Finaconitine [ C33 H46 N2 O10, overall=58.78, db=58.78, CAS ID=81161-27-5, KEGG ID=C08684, METLIN ID=67118 ] 81161-27-5 Finaconitine - 630.3165 6.948 58.78 C08684 (629.3093, 4517.95)(630.3136, 2036.11)(631.3058, 2046.59)(632.306, 723.77)(675.3167, 722.95) FindByMolecularFeature C33 H46 N2 O10 4
Furafylline +1.35575 Furafylline [ C12 H12 N4 O3, overall=54.30, db=54.30, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline +1.35575 + 260.0886 1.35575 54.3 (261.0951, 15675.54)(262.1006, 1791.15)(278.127, 3462.34) FindByMolecularFeature C12 H12 N4 O3 4
Furafylline -1.38575 Furafylline [ C12 H12 N4 O3, overall=38.81, db=38.81, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline -1.38575 - 260.0889 1.38575 38.81 (259.0821, 5976.13)(319.1001, 905.67)(305.0874, 2028.1)(306.0845, 523.0)(241.0725, 3227.88)(242.0735, 1224.28)(243.0611, 1912.83) FindByMolecularFeature C12 H12 N4 O3 4
Gentamicin X2 -10.396999 Gentamicin X2 [ C19 H38 N4 O10, overall=60.96, db=60.96, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 -10.396999 - 528.266 10.396999 60.96 C17702 (527.2587, 6570.52)(528.2623, 2264.9) FindByMolecularFeature C19 H38 N4 O10 4
geodisterol-O-sulfite -6.9160004 geodisterol-O-sulfite [ C28 H42 O6 S, overall=89.60, db=89.60, Lipid ID=LMST01040193, METLIN ID=84129 ] geodisterol-O-sulfite -6.9160004 - 552.2738 6.9160004 89.6 (551.2669, 4412.24)(552.2708, 1444.93)(553.2731, 651.82) FindByMolecularFeature C28 H42 O6 S 4 LMST01040193
Gibberellin A53 Gibberellin A53 [ C20 H28 O5, overall=73.86, db=73.86, KEGG ID=C06094, METLIN ID=41219 ] Gibberellin A53 + 370.1749 3.51925 73.86 C06094 (371.1821, 16388.5)(372.1841, 4411.9) FindByMolecularFeature C20 H28 O5 4
Gibberellin A8-catabolite Gibberellin A8-catabolite [ C19 H22 O7, overall=68.52, db=68.52, KEGG ID=C11870, METLIN ID=41239 ] Gibberellin A8-catabolite + 362.1351 3.55525 68.52 C11870 (363.1424, 11223.75)(364.1506, 2961.17) FindByMolecularFeature C19 H22 O7 4
Gln Glu Ile Gln Glu Ile [ C16 H28 N4 O7, overall=80.54, db=80.54, METLIN ID=17986 ] Gln Glu Ile + 388.1946 3.1922498 80.54 (411.1839, 21251.69)(412.1869, 5376.92)(413.1933, 1744.01)(389.2019, 32557.12)(390.2047, 6547.85)(406.2278, 5325.44)(407.2312, 1549.68) FindByMolecularFeature C16 H28 N4 O7 4
Gln Trp Ser Gln Trp Ser [ C19 H25 N5 O6, overall=68.88, db=68.88, METLIN ID=18850 ] Gln Trp Ser + 419.1806 1.6297499 68.88 (420.1863, 10932.4)(421.189, 2831.12)(422.1982, 1836.6) FindByMolecularFeature C19 H25 N5 O6 4
Glu Ile -3.6935 Glu Ile [ C11 H20 N2 O5, overall=85.88, db=85.88, METLIN ID=23727 ] Glu Ile -3.6935 - 260.1369 3.6935 85.88 (259.1297, 20656.89)(260.1333, 2876.09) FindByMolecularFeature C11 H20 N2 O5 4
Glutamylphenylalanine Glutamylphenylalanine [ C14 H18 N2 O5, overall=97.88, db=97.88, CAS ID=7432-24-8, METLIN ID=5573, HMP ID=HMDB00594 ] 7432-24-8 Glutamylphenylalanine + 294.1222 4.1275 97.88 (277.1203, 3135.67)(295.1294, 40742.57)(296.133, 6885.69)(297.1351, 1315.41) FindByMolecularFeature C14 H18 N2 O5 4 HMDB00594
Glutarimide Glutarimide [ C5 H7 N O2, overall=52.95, db=52.95, CAS ID=1121-89-7, KEGG ID=C07275, METLIN ID=66616 ] 1121-89-7 Glutarimide + 113.0482 1.6777499 52.95 C07275 (114.0555, 9833.87)(115.0563, 2425.11)(244.1285, 1806.01)(227.1074, 1931.45) FindByMolecularFeature C5 H7 N O2 4
Gly Val Glu Gly Val Glu [ C12 H21 N3 O6, overall=58.46, db=58.46, METLIN ID=17377 ] Gly Val Glu + 303.145 1.396 58.46 (286.1453, 8297.18)(326.1376, 1862.55)(304.1522, 15547.47)(305.1508, 3802.53)(306.1554, 3973.76) FindByMolecularFeature C12 H21 N3 O6 4
Glycyl-L-leucine -3.76075 Glycyl-L-leucine [ C8 H16 N2 O3, overall=86.25, db=86.25, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine -3.76075 - 188.116 3.76075 86.25 C02155 (187.1087, 19659.49)(188.1116, 2276.31) FindByMolecularFeature C8 H16 N2 O3 4 HMDB00759
Graphinone +9.038 Graphinone [ C16 H24 O5, overall=92.66, db=92.66, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone +9.038 + 296.1632 9.038 92.66 C09674 (615.3154, 74659.58)(616.3185, 27829.04)(617.3211, 5648.11)(297.1712, 21835.27)(298.1739, 1543.8)(299.1796, 2085.0)(593.3329, 4322.39)(594.3386, 1917.48) FindByMolecularFeature C16 H24 O5 4
Guvacoline +3.07 Guvacoline [ C7 H11 N O2, overall=71.36, db=71.36, CAS ID=495-19-2, KEGG ID=C16821, METLIN ID=71368 ] 495-19-2 Guvacoline +3.07 + 141.0793 3.07 71.36 C16821 (124.0769, 1852.78)(142.0866, 19065.94)(143.0842, 2433.49)(300.1966, 1294.16) FindByMolecularFeature C7 H11 N O2 4
Gymnemic acid I -5.9255 Gymnemic acid I [ C43 H66 O14, overall=41.17, db=41.17, CAS ID=122168-40-5, KEGG ID=C08947, METLIN ID=67295 ] 122168-40-5 Gymnemic acid I -5.9255 - 852.4561 5.9255 41.17 C08947 (851.4488, 2501.58)(852.4519, 1277.27) FindByMolecularFeature C43 H66 O14 4
Harzianopyridone +3.93725 Harzianopyridone [ C14 H19 N O5, overall=67.77, db=67.77, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +3.93725 + 281.1272 3.93725 67.77 C10150 (282.1345, 14899.89)(283.1382, 3764.18) FindByMolecularFeature C14 H19 N O5 4
Hexanoylglycine +4.7264996 Hexanoylglycine [ C8 H15 N O3, overall=75.00, db=75.00, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +4.7264996 + 173.1062 4.7264996 75 (156.1033, 1963.75)(196.0971, 3727.5)(174.1129, 10272.25)(175.115, 1590.76) FindByMolecularFeature C8 H15 N O3 4 HMDB00701
Hildgardtene Hildgardtene [ C21 H20 O3, overall=60.92, db=60.92, Lipid ID=LMPK12020282, METLIN ID=47498 ] Hildgardtene + 320.1383 5.94675 60.92 (303.1353, 2723.18)(343.1264, 2569.13)(321.1455, 8206.09)(322.1483, 1739.86) FindByMolecularFeature C21 H20 O3 4 LMPK12020282
His Cys Gln His Cys Gln [ C14 H22 N6 O5 S, overall=87.27, db=87.27, METLIN ID=21652 ] His Cys Gln - 386.1384 7.48275 87.27 (385.1316, 25356.45)(386.1351, 5289.4)(387.1326, 1747.62) FindByMolecularFeature C14 H22 N6 O5 S 4
Histamine Histamine [ C5 H9 N3, overall=63.41, db=63.41, CAS ID=51-45-6, KEGG ID=C00388, METLIN ID=68, HMP ID=HMDB00870 ] 51-45-6 Histamine + 111.0796 1.392 63.41 C00388 (245.1469, 5483.04)(112.0867, 7297.61)(113.088, 1271.58)(223.1665, 5386.5) FindByMolecularFeature C5 H9 N3 4 HMDB00870
Homatropine -7.4 Homatropine [ C16 H21 N O3, overall=96.85, db=96.85, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine -7.4 - 275.1515 7.4 96.85 C07814 (609.3195, 898.46)(274.144, 38380.18)(275.1478, 7349.44)(276.1497, 1067.99) FindByMolecularFeature C16 H21 N O3 4
Homoglutamine Homoglutamine [ C6 H12 N2 O3, overall=85.53, db=85.53, CAS ID=7433-32-1, METLIN ID=3281 ] 7433-32-1 Homoglutamine - 160.0845 1.0472499 85.53 (159.0772, 13208.17)(160.0803, 1256.72) FindByMolecularFeature C6 H12 N2 O3 4
Hydroxyphenoxyethylaminohydroxypropanol Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=34.99, db=34.99, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol + 227.1178 3.125 34.99 (228.1228, 3456.6)(245.1514, 4754.23) FindByMolecularFeature C11 H17 N O4 4
Ibutilide Ibutilide [ C20 H36 N2 O3 S, overall=46.24, db=46.24, CAS ID=122647-31-8, KEGG ID=C07753, METLIN ID=754 ] 122647-31-8 Ibutilide - 444.2625 7.1835 46.24 C07753 (443.2552, 15613.44)(444.2586, 4013.39)(445.2544, 5120.03) FindByMolecularFeature C20 H36 N2 O3 S 4
Ibutilide -7.76425 Ibutilide [ C20 H36 N2 O3 S, overall=46.03, db=46.03, CAS ID=122647-31-8, KEGG ID=C07753, METLIN ID=754 ] 122647-31-8 Ibutilide -7.76425 - 444.2628 7.76425 46.03 C07753 (443.2555, 71120.66)(444.2589, 19678.65)(445.2539, 24079.91)(446.2559, 6721.07)(447.2595, 1102.6) FindByMolecularFeature C20 H36 N2 O3 S 4
Idanpramine Idanpramine [ C24 H29 N3 O4, overall=61.29, db=61.29, CAS ID=25466-44-8, KEGG ID=C17728, METLIN ID=71884 ] 25466-44-8 Idanpramine - 469.2189 6.99825 61.29 C17728 (468.2116, 3222.69)(469.2151, 1161.05) FindByMolecularFeature C24 H29 N3 O4 4
Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) [ C19 H30 O9 S, overall=92.91, db=92.91, CAS ID=741632-17-7, METLIN ID=767 ] 741632-17-7 Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) - 434.1594 3.57075 92.91 (433.1521, 11379.3)(434.156, 2517.87)(435.1532, 1138.14)(493.1671, 909.96) FindByMolecularFeature C19 H30 O9 S 4
Inumakilactone A glycoside -7.86025 Inumakilactone A glycoside [ C24 H30 O13, overall=79.37, db=79.37, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -7.86025 - 526.1672 7.86025 79.37 C09114 (525.1603, 3982.97)(526.1633, 1067.76)(527.1708, 602.18) FindByMolecularFeature C24 H30 O13 4
Inumakilactone A glycoside -8.3377495 Inumakilactone A glycoside [ C24 H30 O13, overall=79.42, db=79.42, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -8.3377495 - 526.1672 8.3377495 79.42 C09114 (525.1599, 9621.93)(526.163, 3174.03)(527.1624, 1299.89) FindByMolecularFeature C24 H30 O13 4
Ipazine Ipazine [ C10 H18 Cl N5, overall=73.76, db=73.76, CAS ID=1912-25-0, KEGG ID=C19103, METLIN ID=72845 ] 1912-25-0 Ipazine + 243.1225 3.0774999 73.76 C19103 (226.1201, 3978.22)(244.1298, 38623.36)(245.1335, 5257.12)(246.1297, 10174.09)(247.1279, 1399.01) FindByMolecularFeature C10 H18 Cl N5 4
Isodomoic acid A -5.9810004 Isodomoic acid A [ C15 H21 N O6, overall=84.16, db=84.16, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A -5.9810004 - 311.1362 5.9810004 84.16 C20027 (310.1289, 10318.93)(311.1323, 1722.67) FindByMolecularFeature C15 H21 N O6 4
Isoguanosine +2.8835 Isoguanosine [ C10 H13 N5 O5, overall=84.84, db=84.84, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ] 1818-71-9 Isoguanosine +2.8835 + 283.0922 2.8835 84.84 C08432 (306.0805, 2235.5)(284.0995, 29072.65)(285.1026, 3519.04) FindByMolecularFeature C10 H13 N5 O5 4
Isopentenyl adenosine Isopentenyl adenosine [ C15 H21 N5 O4, overall=37.72, db=37.72, CAS ID=7724-76-7, KEGG ID=C16427, METLIN ID=64086 ] 7724-76-7 Isopentenyl adenosine + 335.1585 1.3965001 37.72 C16427 (336.1654, 8777.98)(337.1642, 1578.95)(338.1599, 1343.81) FindByMolecularFeature C15 H21 N5 O4 4
isoxsuprine isoxsuprine [ C18 H23 N O3, overall=49.93, db=49.93, CAS ID=395-28-8, METLIN ID=43222 ] 395-28-8 isoxsuprine + 301.1684 8.358251 49.93 (302.1771, 8008.45)(303.1763, 4796.79) FindByMolecularFeature C18 H23 N O3 4
Istamycin C Istamycin C [ C18 H37 N5 O5, overall=77.41, db=77.41, KEGG ID=C17995, METLIN ID=71991 ] Istamycin C + 425.2626 7.056 77.41 C17995 (426.2688, 4775.53)(427.2705, 1294.06) FindByMolecularFeature C18 H37 N5 O5 4
I-Urobilin +11.865 I-Urobilin [ C33 H42 N4 O6, overall=96.76, db=96.76, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +11.865 + 590.3107 11.865 96.76 C05794 (613.3003, 5444.83)(614.305, 2066.11)(591.3179, 17829.95)(592.3206, 7427.7)(593.3253, 1779.86) FindByMolecularFeature C33 H42 N4 O6 4 HMDB04160
I-Urobilin +8.77125 I-Urobilin [ C33 H42 N4 O6, overall=96.70, db=96.70, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +8.77125 + 590.31 8.77125 96.7 C05794 (613.3005, 1840.73)(591.3172, 28589.41)(592.3207, 10980.98)(593.3261, 2791.68) FindByMolecularFeature C33 H42 N4 O6 4 HMDB04160
I-Urobilin +9.094 I-Urobilin [ C33 H42 N4 O6, overall=69.62, db=69.62, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +9.094 + 590.3104 9.094 69.62 C05794 (613.2998, 5819.71)(614.3055, 3276.41)(591.3176, 18634.23)(592.3208, 8306.47) FindByMolecularFeature C33 H42 N4 O6 4 HMDB04160
Ivermectin B1b Ivermectin B1b [ C47 H72 O14, overall=68.27, db=68.27, CAS ID=70209-81-3, KEGG ID=C07970, METLIN ID=880 ] 70209-81-3 Ivermectin B1b + 860.4936 9.8905 68.27 C07970 (861.5008, 8154.94)(862.5056, 4310.58)(863.5038, 4294.69) FindByMolecularFeature C47 H72 O14 4
Kaempferol 3,5,7-trimethyl ether Kaempferol 3,5,7-trimethyl ether [ C18 H16 O6, overall=81.51, db=81.51, Lipid ID=LMPK12112691, METLIN ID=51105 ] Kaempferol 3,5,7-trimethyl ether - 328.0937 5.76425 81.51 (327.0864, 6547.73)(328.0903, 1355.56) FindByMolecularFeature C18 H16 O6 4 LMPK12112691
Kaempferol 3,5,7-trimethyl ether -6.0085 Kaempferol 3,5,7-trimethyl ether [ C18 H16 O6, overall=96.02, db=96.02, Lipid ID=LMPK12112691, METLIN ID=51105 ] Kaempferol 3,5,7-trimethyl ether -6.0085 - 328.0937 6.0085 96.02 (327.0865, 25447.09)(328.0899, 4465.14)(329.0963, 554.59) FindByMolecularFeature C18 H16 O6 4 LMPK12112691
Kanakugiol Kanakugiol [ C19 H20 O6, overall=55.60, db=55.60, Lipid ID=LMPK12120362, METLIN ID=52165 ] Kanakugiol + 344.1231 3.904 55.6 (367.1072, 1584.32)(345.1304, 7563.03)(346.1339, 2140.26) FindByMolecularFeature C19 H20 O6 4 LMPK12120362
Kanamycin -7.76425 Kanamycin [ C18 H36 N4 O11, overall=66.03, db=66.03, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ] Kanamycin -7.76425 - 544.2611 7.76425 66.03 C01822 (543.2539, 2632.76)(544.2571, 784.67)(545.2567, 689.12) FindByMolecularFeature C18 H36 N4 O11 4
Kni 102 -9.23575 Kni 102 [ C31 H41 N5 O7, overall=65.02, db=65.02, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 -9.23575 - 655.3201 9.23575 65.02 C15654 (654.3128, 20064.8)(655.3157, 7980.49)(656.3268, 6252.46) FindByMolecularFeature C31 H41 N5 O7 4
L-365260 -6.8895006 L-365260 [ C24 H22 N4 O2, overall=68.08, db=68.08, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 -6.8895006 - 398.1744 6.8895006 68.08 C15026 (397.1671, 4226.1)(398.1706, 831.62)(399.1791, 552.89) FindByMolecularFeature C24 H22 N4 O2 4
lambda Isostearic acid -14.18075 lambda Isostearic acid [ C18 H36 O2, overall=64.97, db=64.97, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ] 31478-84-9 lambda Isostearic acid -14.18075 - 284.2707 14.18075 64.97 (283.2635, 3524.15)(284.2676, 1163.14) FindByMolecularFeature C18 H36 O2 4 LMFA01020093
Lauroylcarnitine Lauroylcarnitine [ C19 H38 N O4, overall=43.13, db=43.13, CAS ID=25518-54-1, METLIN ID=34490, HMP ID=HMDB02250 ] 25518-54-1 Lauroylcarnitine + 326.245 12.13625 43.13 (349.236, 2488.33)(344.2783, 2577.98) FindByMolecularFeature C19 H38 N O4 4 HMDB02250
L-Dopa L-Dopa [ C9 H11 N O4, overall=76.46, db=76.46, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ] 59-92-7 L-Dopa + 197.0698 1.259 76.46 C00355 (198.0776, 63256.33)(199.0812, 6674.23) FindByMolecularFeature C9 H11 N O4 4 HMDB00181
Lentiginosine +1.6305 Lentiginosine [ C8 H15 N O2, overall=78.39, db=78.39, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.6305 + 157.111 1.6305 78.39 C10155 (180.1023, 2997.41)(158.1182, 6387.61)(159.1178, 1496.91)(175.1448, 104718.35)(176.1454, 12229.68) FindByMolecularFeature C8 H15 N O2 4
Leu Ala +5.353 Leu Ala [ C9 H18 N2 O3, overall=78.71, db=78.71, CAS ID=, METLIN ID=44685 ] Leu Ala +5.353 + 202.1323 5.353 78.71 (225.1219, 7685.95)(203.1399, 16401.31)(204.1411, 2177.24) FindByMolecularFeature C9 H18 N2 O3 4
L-gamma-glutamyl-L-isoleucine L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=52.29, db=52.29, METLIN ID=62019, HMP ID=HMDB11170 ] L-gamma-glutamyl-L-isoleucine + 260.1372 0.94025 52.29 (283.1236, 1738.79)(261.1447, 18960.85)(262.1438, 5396.14) FindByMolecularFeature C11 H20 N2 O5 4 HMDB11170
L-gamma-glutamyl-L-isoleucine +3.8785 L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=97.15, db=97.15, METLIN ID=62019, HMP ID=HMDB11170 ] L-gamma-glutamyl-L-isoleucine +3.8785 + 260.1378 3.8785 97.15 (243.1342, 9404.18)(283.1285, 7098.03)(284.1303, 1523.16)(261.1452, 76733.31)(262.1487, 10293.69)(263.149, 2209.05) FindByMolecularFeature C11 H20 N2 O5 4 HMDB11170
L-glycyl-L-hydroxyproline L-glycyl-L-hydroxyproline [ C7 H12 N2 O4, overall=41.66, db=41.66, METLIN ID=62021, HMP ID=HMDB11173 ] L-glycyl-L-hydroxyproline + 188.0811 1.033 41.66 (211.0725, 2984.96)(189.0881, 15790.06) FindByMolecularFeature C7 H12 N2 O4 4 HMDB11173
Lindenenone +1.35125 Lindenenone [ C15 H16 O2, overall=48.07, db=48.07, KEGG ID=C17424, METLIN ID=71680 ] Lindenenone +1.35125 + 228.1131 1.35125 48.07 C17424 (211.1101, 2424.69)(251.1045, 2303.54)(229.1204, 19816.13)(230.1247, 8058.85) FindByMolecularFeature C15 H16 O2 4
lithocholic acid sulfate +5.6832504 lithocholic acid sulfate [ C24 H40 O6 S, overall=58.09, db=58.09, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +5.6832504 + 456.258 5.6832504 58.09 (457.2639, 2228.53)(474.2919, 132866.97)(475.2945, 22206.63)(476.3, 1726.11)(930.5475, 5796.92)(931.5514, 2654.66) FindByMolecularFeature C24 H40 O6 S 4 HMDB00907 LMST05020015
L-O-Methylthreonine +1.01875 L-O-Methylthreonine [ C5 H11 N O3, overall=87.46, db=87.46, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine +1.01875 + 133.074 1.01875 87.46 (134.0813, 35493.53)(135.0845, 1848.42)(267.1528, 1407.75) FindByMolecularFeature C5 H11 N O3 4
Lonchocarpenin Lonchocarpenin [ C27 H28 O6, overall=90.82, db=90.82, Lipid ID=LMPK12160024, KEGG ID=C10491, METLIN ID=53200 ] Lonchocarpenin - 508.2107 7.183 90.82 C10491 (507.2034, 6645.33)(508.2063, 2252.51)(509.2097, 850.01) FindByMolecularFeature C27 H28 O6 4 LMPK12160024
Loroxanthin ester/ Loroxanthin dodecenoate -10.588 Loroxanthin ester/ Loroxanthin dodecenoate [ C52 H76 O4, overall=57.94, db=57.94, Lipid ID=LMPR01070157, METLIN ID=41412 ] Loroxanthin ester/ Loroxanthin dodecenoate -10.588 - 828.5913 10.588 57.94 (827.5841, 3593.34)(828.5877, 1619.36)(809.5741, 3700.27)(810.5745, 1321.88) FindByMolecularFeature C52 H76 O4 4 LMPR01070157
Lumichrome Lumichrome [ C12 H10 N4 O2, overall=71.85, db=71.85, CAS ID=1086-80-2, KEGG ID=C01727, METLIN ID=64742 ] 1086-80-2 Lumichrome - 242.0789 1.388 71.85 C01727 (241.0719, 4373.22)(242.0718, 1242.84)(243.0593, 1832.94)(301.0925, 6301.86)(302.0945, 1387.4)(287.0768, 8555.46)(288.0789, 1511.27) FindByMolecularFeature C12 H10 N4 O2 4
Lumula Lumula [ C24 H43 N O4, overall=81.73, db=81.73, METLIN ID=45688 ] Lumula + 409.3192 9.72975 81.73 (410.3258, 18606.79)(411.3299, 4730.49) FindByMolecularFeature C24 H43 N O4 4
Lupulone -9.66325 Lupulone [ C26 H38 O4, overall=73.28, db=73.28, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone -9.66325 - 414.2731 9.66325 73.28 C10706 (873.5458, 1880.79)(874.5504, 1237.6)(413.266, 1398.77)(459.2713, 17347.18)(460.2748, 4888.54)(461.279, 920.88) FindByMolecularFeature C26 H38 O4 4
L-Urobilinogen +8.00525 L-Urobilinogen [ C33 H48 N4 O6, overall=95.82, db=95.82, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen +8.00525 + 596.3566 8.00525 95.82 C05789 (619.3456, 3690.0)(620.3474, 1747.61)(597.3639, 12878.3)(598.3676, 4675.64)(599.3693, 1463.22) FindByMolecularFeature C33 H48 N4 O6 4
Lusitanicoside Lusitanicoside [ C21 H30 O10, overall=67.43, db=67.43, CAS ID=499-35-4, KEGG ID=C10474, METLIN ID=68347 ] 499-35-4 Lusitanicoside + 464.162 1.0525 67.43 C10474 (465.1692, 19447.34)(466.1718, 4328.8)(467.1822, 1380.52) FindByMolecularFeature C21 H30 O10 4
Lycorine Lycorine [ C16 H17 N O4, overall=74.58, db=74.58, CAS ID=476-28-8, METLIN ID=43822 ] 476-28-8 Lycorine + 287.1168 3.62025 74.58 (288.124, 24182.29)(289.1275, 5823.86) FindByMolecularFeature C16 H17 N O4 4
Lyngbyatoxin +5.92225 Lyngbyatoxin [ C27 H39 N3 O2, overall=72.85, db=72.85, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ] 70497-14-2 Lyngbyatoxin +5.92225 + 459.2873 5.92225 72.85 C15720 (460.2945, 323861.8)(461.2968, 47145.87)(462.2994, 2599.91) FindByMolecularFeature C27 H39 N3 O2 4
Lys Gly Arg Lys Gly Arg [ C14 H29 N7 O4, overall=58.22, db=58.22, METLIN ID=15722 ] Lys Gly Arg + 381.2084 6.2642503 58.22 (382.2161, 5318.51)(383.2177, 1725.17) FindByMolecularFeature C14 H29 N7 O4 4
Lys His Lys His [ C12 H21 N5 O3, overall=87.23, db=87.23, METLIN ID=23782 ] Lys His + 305.1478 1.3835001 87.23 (288.1444, 10023.61)(306.1551, 33587.44)(307.1581, 4887.9)(308.1554, 1704.41) FindByMolecularFeature C12 H21 N5 O3 4
Lys His Lys -7.76425 Lys His Lys [ C18 H33 N7 O4, overall=97.24, db=97.24, METLIN ID=20693 ] Lys His Lys -7.76425 - 471.2811 7.76425 97.24 (470.2734, 34642.96)(471.2759, 9489.49)(472.2801, 2259.12) FindByMolecularFeature C18 H33 N7 O4 4
Lys Lys Lys +13.0252495 Lys Lys Lys [ C18 H38 N6 O4, overall=79.59, db=79.59, METLIN ID=18451 ] Lys Lys Lys +13.0252495 + 419.3247 13.0252495 79.59 (420.3319, 76718.33)(421.3352, 19770.24)(422.3394, 3913.65) FindByMolecularFeature C18 H38 N6 O4 4
Lys Met Lys Lys Met Lys [ C17 H35 N5 O4 S, overall=79.62, db=79.62, METLIN ID=23354 ] Lys Met Lys + 413.7546 6.092 79.62 (414.7624, 6359.07)(828.5164, 29628.21)(829.5203, 11692.19)(830.5227, 3498.38) FindByMolecularFeature C17 H35 N5 O4 S 4
Lysine +0.948 Lysine [ C6 H14 N2 O2, overall=46.12, db=46.12, KEGG ID=C16440, METLIN ID=71200 ] Lysine +0.948 + 73.0524 0.948 46.12 C16440 (56.049, 2589.82)(74.0598, 9478.36)(147.1123, 27803.51) FindByMolecularFeature C6 H14 N2 O2 4
Lys-Nap-OH +1.6275 Lys-Nap-OH [ C24 H25 N3 O6, overall=51.52, db=51.52, METLIN ID=65329 ] Lys-Nap-OH +1.6275 + 451.1712 1.6275 51.52 (474.1616, 6130.93)(475.1748, 1785.07)(476.1737, 2410.49)(452.1773, 6596.61)(453.1848, 2014.69) FindByMolecularFeature C24 H25 N3 O6 4
Lys-Val-OH Lys-Val-OH [ C16 H23 N3 O6, overall=96.35, db=96.35, METLIN ID=65128 ] Lys-Val-OH + 370.1853 3.92425 96.35 (371.1926, 33287.48)(372.195, 6894.22)(373.1982, 2110.56) FindByMolecularFeature C16 H23 N3 O6 4
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +4.07375 m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid [ C19 H20 O4, overall=61.30, db=61.30, KEGG ID=C14935, METLIN ID=70437 ] m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +4.07375 + 312.134 4.07375 61.3 C14935 (335.1211, 2918.99)(313.1415, 7400.18)(314.1522, 2291.67) FindByMolecularFeature C19 H20 O4 4
Maculosine -6.6380005 Maculosine [ C17 H17 N O6, overall=83.82, db=83.82, KEGG ID=C10718, METLIN ID=68524 ] Maculosine -6.6380005 - 377.1101 6.6380005 83.82 C10718 (376.1028, 12057.93)(377.1057, 3534.4)(378.1077, 506.42) FindByMolecularFeature C17 H17 N O6 4
Malic acid Malic acid [ C4 H6 O5, overall=85.27, db=85.27, Lipid ID=LMFA01170115, CAS ID=6915-15-7, KEGG ID=C03668, METLIN ID=118 ] 6915-15-7 Malic acid - 134.0218 1.1070001 85.27 C03668 (133.0145, 44290.33)(134.0178, 2978.27)(115.0039, 5653.47) FindByMolecularFeature C4 H6 O5 4 LMFA01170115
MC-6063 MC-6063 [ C14 H9 Cl F N O5, overall=65.75, db=65.75, KEGG ID=C11069, METLIN ID=68812 ] MC-6063 + 342.0391 1.0515 65.75 C11069 (343.0464, 22433.51)(344.048, 3684.7)(345.0445, 10303.13)(346.0471, 1143.8) FindByMolecularFeature C14 H9 Cl F N O5 4
Mecarbinzid Mecarbinzid [ C13 H16 N4 O3 S, overall=86.41, db=86.41, CAS ID=27386-64-7, KEGG ID=C18942, METLIN ID=72702 ] 27386-64-7 Mecarbinzid - 308.0922 4.63175 86.41 C18942 (307.0849, 21554.08)(308.0879, 3263.06)(309.0838, 1239.63) FindByMolecularFeature C13 H16 N4 O3 S 4
Mefruside Mefruside [ C13 H19 Cl N2 O5 S2, overall=60.96, db=60.96, CAS ID=7195-27-9, METLIN ID=1107 ] 7195-27-9 Mefruside - 428.0442 5.59125 60.96 (427.0369, 5300.88)(428.0399, 879.61)(429.0341, 3041.97)(430.0371, 726.05)(431.0326, 593.51) FindByMolecularFeature C13 H19 Cl N2 O5 S2 4
Mesobilirubinogen +11.68575 Mesobilirubinogen [ C33 H44 N4 O6, overall=75.25, db=75.25, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +11.68575 + 592.3258 11.68575 75.25 C05790 (615.3133, 2041.32)(593.333, 13598.56)(594.3369, 4834.28) FindByMolecularFeature C33 H44 N4 O6 4 HMDB01898
Mesobilirubinogen +9.18825 Mesobilirubinogen [ C33 H44 N4 O6, overall=74.40, db=74.40, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +9.18825 + 592.3265 9.18825 74.4 C05790 (615.3163, 464782.97)(616.3188, 187345.7)(1207.6393, 69763.82)(1208.6417, 53173.12)(1209.6495, 47233.63)(1210.654, 24248.93)(593.3333, 1055828.8)(594.3377, 382235.66) FindByMolecularFeature C33 H44 N4 O6 4 HMDB01898
Met Asn His -7.684 Met Asn His [ C15 H24 N6 O5 S, overall=92.22, db=92.22, METLIN ID=23081 ] Met Asn His -7.684 - 400.1541 7.684 92.22 (399.1468, 12988.39)(400.15, 2842.82)(401.1474, 1135.27) FindByMolecularFeature C15 H24 N6 O5 S 4
Metamitron +3.6437502 Metamitron [ C10 H10 N4 O, overall=83.49, db=83.49, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +3.6437502 + 202.0846 3.6437502 83.49 C10930 (185.0813, 8831.52)(225.0736, 16209.47)(226.0767, 1955.8)(203.0919, 35270.45)(204.0941, 4033.25) FindByMolecularFeature C10 H10 N4 O 4
Methylmethionine sulfonium salt +1.6495 Methylmethionine sulfonium salt [ C6 H14 N O2 S, overall=47.93, db=47.93, CAS ID=1115-84-0, KEGG ID=C04078, METLIN ID=66110 ] 1115-84-0 Methylmethionine sulfonium salt +1.6495 + 163.0673 1.6495 47.93 C04078 (164.0745, 5991.26)(165.0747, 1445.88)(166.0746, 4559.37)(181.1033, 3582.72)(344.1684, 1365.01) FindByMolecularFeature C6 H14 N O2 S 4
Methylselenopyruvate Methylselenopyruvate [ C4 H6 O3 Se, overall=33.84, db=33.84, KEGG ID=C18904, METLIN ID=72665 ] Methylselenopyruvate + 215.9438 0.839 33.84 C18904 (198.9406, 18141.86)(199.9417, 2971.66)(200.9392, 2937.94)(216.9507, 4639.14) FindByMolecularFeature C4 H6 O3 Se 4
MGK 264 MGK 264 [ C17 H25 N O2, overall=64.89, db=64.89, CAS ID=113-48-4, KEGG ID=C18795, METLIN ID=72564 ] 113-48-4 MGK 264 + 297.1708 9.12525 64.89 C18795 (298.1781, 16697.15)(299.1799, 1287.36) FindByMolecularFeature C17 H25 N O2 4
Microlenin -7.5497503 Microlenin [ C29 H34 O7, overall=78.87, db=78.87, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -7.5497503 - 494.2302 7.5497503 78.87 C09510 (493.2229, 6698.63)(494.2263, 1993.08) FindByMolecularFeature C29 H34 O7 4
MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26 MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26 [ C29 H42 O3, overall=78.93, db=78.93, Lipid ID=LMST03020392, METLIN ID=42323 ] MID42323:1?,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydrovitamin D3 / 1?,25-dihydroxy-26 + 438.3139 13.0955 78.93 (439.3211, 8566.57)(440.3241, 2290.7) FindByMolecularFeature C29 H42 O3 4 LMST03020392
MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 [ C40 H66 O15, overall=47.57, db=47.57, Lipid ID=LMST01080061, METLIN ID=84217 ] MID84217:(23S,25R)-14alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 + 786.4482 0.898 47.57 (809.4346, 3701.65)(810.4352, 3495.75)(811.4326, 3853.54)(804.4742, 6440.41) FindByMolecularFeature C40 H66 O15 4 LMST01080061
Midodrine +1.40025 Midodrine [ C12 H18 N2 O4, overall=47.33, db=47.33, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine +1.40025 + 254.1283 1.40025 47.33 C07890 (237.122, 3319.46)(255.1342, 9221.9)(272.1646, 5248.18) FindByMolecularFeature C12 H18 N2 O4 4
Midodrine +1.63325 Midodrine [ C12 H18 N2 O4, overall=57.45, db=57.45, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine +1.63325 + 254.1274 1.63325 57.45 C07890 (237.1223, 2317.8)(255.1349, 16002.02)(256.1326, 4174.6)(272.165, 2965.17) FindByMolecularFeature C12 H18 N2 O4 4
Midodrine -3.79725 Midodrine [ C12 H18 N2 O4, overall=86.02, db=86.02, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine -3.79725 - 254.1262 3.79725 86.02 C07890 (253.1189, 10122.01)(254.1222, 1433.72) FindByMolecularFeature C12 H18 N2 O4 4
Miserotoxin +0.96575004 Miserotoxin [ C9 H17 N O8, overall=78.05, db=78.05, CAS ID=24502-76-9, KEGG ID=C08507, METLIN ID=67029 ] 24502-76-9 Miserotoxin +0.96575004 + 267.0943 0.96575004 78.05 C08507 (268.1016, 34621.56)(269.107, 3489.69) FindByMolecularFeature C9 H17 N O8 4
ML-236C ML-236C [ C18 H26 O3, overall=68.54, db=68.54, CAS ID=58889-18-2, KEGG ID=C14043, METLIN ID=69766 ] 58889-18-2 ML-236C + 312.1694 3.7584999 68.54 C14043 (313.1771, 14873.03)(314.1816, 3333.43)(315.186, 2909.2) FindByMolecularFeature C18 H26 O3 4
N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=75.18, db=75.18, Lipid ID=LMFA08020053, METLIN ID=36721 ] N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine + 486.2922 6.1815 75.18 (487.2995, 118962.69)(488.3023, 20149.76)(489.3048, 1552.71) FindByMolecularFeature C28 H42 N2 O3 S 4 LMFA08020053
N(alpha)-Benzyloxycarbonyl-L-leucine +4.3232503 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=60.65, db=60.65, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +4.3232503 + 265.132 4.3232503 60.65 C04335 (288.1244, 4143.27)(266.1392, 19254.08)(267.14, 5461.3) FindByMolecularFeature C14 H19 N O4 4
N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine [ C29 H33 N O3, overall=59.52, db=59.52, KEGG ID=C15328, METLIN ID=70801 ] N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine + 460.2761 5.4055 59.52 C15328 (461.2833, 13087.55)(462.2803, 3478.4) FindByMolecularFeature C29 H33 N O3 4
N-[(diphenylmethoxy)acetyl]-Glutamine +4.945 N-[(diphenylmethoxy)acetyl]-Glutamine [ C20 H22 N2 O5, overall=80.84, db=80.84, CAS ID=, METLIN ID=2322 ] N-[(diphenylmethoxy)acetyl]-Glutamine +4.945 + 387.1798 4.945 80.84 (388.1871, 9435.69)(389.1899, 2497.66) FindByMolecularFeature C20 H22 N2 O5 4
N6,N6,O-Tridemethylpuromycin-5'-phosphate N6,N6,O-Tridemethylpuromycin-5'-phosphate [ C19 H24 N7 O8 P, overall=73.58, db=73.58, CAS ID=, KEGG ID=C07027, METLIN ID=64573 ] N6,N6,O-Tridemethylpuromycin-5'-phosphate - 555.1461 3.482 73.58 C07027 (554.1388, 8209.5)(555.1432, 2219.11) FindByMolecularFeature C19 H24 N7 O8 P 4
N-Acetylimidazole +1.0175 N-Acetylimidazole [ C5 H6 N2 O, overall=47.60, db=47.60, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ] 2466-76-4 N-Acetylimidazole +1.0175 + 110.0475 1.0175 47.6 C02560 (111.0551, 3579.68)(238.1299, 3694.0) FindByMolecularFeature C5 H6 N2 O 4
N-Acetyl-L-2-amino-6-oxopimelate -1.61025 N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=27.78, db=27.78, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ] N-Acetyl-L-2-amino-6-oxopimelate -1.61025 - 231.0747 1.61025 27.78 C05539 (230.0669, 3304.62)(290.0879, 3310.1)(291.0822, 1213.57) FindByMolecularFeature C9 H13 N O6 4
Nafoxidine +6.17575 Nafoxidine [ C29 H31 N O2, overall=55.29, db=55.29, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine +6.17575 + 425.2384 6.17575 55.29 C14212 (443.273, 8319.28)(444.2745, 2208.1)(868.5089, 1933.19) FindByMolecularFeature C29 H31 N O2 4
Naphthyl-2-hydroxymethyl-succinyl CoA Naphthyl-2-hydroxymethyl-succinyl CoA [ C36 H48 N7 O20 P3 S, overall=36.82, db=36.82, KEGG ID=C14118, METLIN ID=69812 ] Naphthyl-2-hydroxymethyl-succinyl CoA - 1101.2152 0.88975 36.82 C14118 (1100.2015, 2675.71)(1101.1989, 2216.9)(1102.1907, 2898.43)(1082.1987, 3048.47) FindByMolecularFeature C36 H48 N7 O20 P3 S 4
N-Benzylformamide N-Benzylformamide [ C8 H9 N O, overall=65.19, db=65.19, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ] 6343-54-0 N-Benzylformamide + 135.0685 1.63825 65.19 C15561 (293.1235, 2306.06)(136.0758, 10980.0)(137.0763, 1877.75)(271.1413, 3168.2) FindByMolecularFeature C8 H9 N O 4
N-Benzyloxycarbonylglycine N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=36.13, db=36.13, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ] 1138-80-3 N-Benzyloxycarbonylglycine + 209.0705 1.6245 36.13 C03710 (210.079, 3270.28)(227.1043, 8454.98) FindByMolecularFeature C10 H11 N O4 4
N-Benzyloxycarbonylglycine -3.06875 N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=47.56, db=47.56, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ] 1138-80-3 N-Benzyloxycarbonylglycine -3.06875 - 209.0689 3.06875 47.56 C03710 (208.061, 2555.32)(254.0669, 4280.39) FindByMolecularFeature C10 H11 N O4 4
n-Butyl-2-cyanoacrylate n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=46.93, db=46.93, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate + 153.0793 1.3965 46.93 C13415 (154.0866, 38516.04)(171.1132, 12950.92)(324.1923, 2334.87) FindByMolecularFeature C8 H11 N O2 4
n-Butylbenzene +10.38575 n-Butylbenzene [ C10 H14, overall=85.50, db=85.50, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene +10.38575 + 152.1204 10.38575 85.5 C18150 (135.1172, 26864.58)(136.1197, 3091.9)(153.1278, 11221.72)(154.131, 1866.73) FindByMolecularFeature C10 H14 4
N-Cyclohexylformamide +2.7629998 N-Cyclohexylformamide [ C7 H13 N O, overall=83.23, db=83.23, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +2.7629998 + 127.0997 2.7629998 83.23 C11519 (128.1066, 11827.24)(129.1091, 415.26)(145.1336, 26484.65)(146.135, 2613.12) FindByMolecularFeature C7 H13 N O 4
N-depyridomethyl-Indinavir N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=80.69, db=80.69, CAS ID=150323-38-9, METLIN ID=822 ] 150323-38-9 N-depyridomethyl-Indinavir + 544.3028 7.34925 80.69 (545.3101, 9404.82)(546.3147, 3427.0)(547.3215, 1314.06) FindByMolecularFeature C30 H42 N4 O4 4
Neoilludin A +6.127 Neoilludin A [ C15 H22 O6, overall=78.68, db=78.68, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A +6.127 + 298.1423 6.127 78.68 C19956 (321.1319, 26262.46)(322.1348, 5178.69)(323.143, 2120.87)(299.1486, 11293.46)(300.1532, 2675.03)(316.1766, 3046.75) FindByMolecularFeature C15 H22 O6 4
Neurodazine Neurodazine [ C27 H21 Cl N2 O3, overall=72.71, db=72.71, CAS ID=937807-66-4, METLIN ID=64807 ] 937807-66-4 Neurodazine - 516.1478 9.36725 72.71 (515.1405, 7861.75)(516.1442, 2395.15)(517.1384, 4282.56)(518.141, 1357.97)(519.1379, 789.98) FindByMolecularFeature C27 H21 Cl N2 O3 4
Neurodazine -9.8785 Neurodazine [ C27 H21 Cl N2 O3, overall=66.55, db=66.55, CAS ID=937807-66-4, METLIN ID=64807 ] 937807-66-4 Neurodazine -9.8785 - 516.1475 9.8785 66.55 (515.1402, 7537.49)(516.1432, 2234.27)(517.1387, 5008.72)(518.1432, 1353.61)(519.1367, 1060.83) FindByMolecularFeature C27 H21 Cl N2 O3 4
N-heptanoyl-homoserine lactone +5.69275 N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=84.91, db=84.91, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ] 177158-20-2 N-heptanoyl-homoserine lactone +5.69275 + 213.1374 5.69275 84.91 C11844 (236.1275, 7930.73)(237.1218, 1283.86)(214.1445, 83908.82)(215.1473, 10378.81) FindByMolecularFeature C11 H19 N O3 4
Niridazole Niridazole [ C6 H6 N4 O3 S, overall=87.84, db=87.84, CAS ID=61-57-4, KEGG ID=C19268, METLIN ID=72986 ] 61-57-4 Niridazole - 214.0145 0.91999996 87.84 C19268 (213.0072, 36139.28)(214.0108, 2737.1)(215.0046, 1983.02)(259.0117, 755.82) FindByMolecularFeature C6 H6 N4 O3 S 4
N'-Nitrosoanabasine -9.5245 N'-Nitrosoanabasine [ C10 H13 N3 O, overall=74.08, db=74.08, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine -9.5245 - 237.1124 9.5245 74.08 C19477 (236.1053, 4789.97)(237.1083, 859.75) FindByMolecularFeature C10 H13 N3 O 4
N-Nitrosodi-n-propylamine N-Nitrosodi-n-propylamine [ C6 H14 N2 O, overall=75.49, db=75.49, CAS ID=621-64-7, KEGG ID=C19279, METLIN ID=72997 ] 621-64-7 N-Nitrosodi-n-propylamine + 130.1109 1.26275 75.49 C19279 (153.1003, 3177.98)(131.1182, 17609.99)(132.1163, 1815.85)(261.2291, 2385.84) FindByMolecularFeature C6 H14 N2 O 4
Nojirimycin Nojirimycin [ C6 H13 N O5, overall=85.00, db=85.00, CAS ID=15218-38-9, KEGG ID=C06763, METLIN ID=66528 ] 15218-38-9 Nojirimycin + 179.0796 0.96 85 C06763 (162.0768, 24279.94)(163.08, 2285.86)(202.0715, 2341.2)(180.0869, 33911.89)(181.0911, 2743.01) FindByMolecularFeature C6 H13 N O5 4
Norcodeine Norcodeine [ C17 H19 N O3, overall=83.23, db=83.23, CAS ID=467-15-2, METLIN ID=1910 ] 467-15-2 Norcodeine + 285.137 4.8545 83.23 (286.1443, 12820.63)(287.1478, 2750.3) FindByMolecularFeature C17 H19 N O3 4
Norselic acid E Norselic acid E [ C31 H42 O5, overall=39.04, db=39.04, Lipid ID=LMST01040190, METLIN ID=84126 ] Norselic acid E + 516.2845 10.1397505 39.04 (517.2918, 4756.62)(518.2883, 2389.53) FindByMolecularFeature C31 H42 O5 4 LMST01040190
NSC 23766 NSC 23766 [ C24 H35 N7, overall=30.45, db=30.45, CAS ID=1177865-17-6, METLIN ID=45485 ] 1177865-17-6 NSC 23766 + 426.2471 6.6657495 30.45 (444.2817, 8185.81)(870.528, 7669.12)(871.5305, 3921.8) FindByMolecularFeature C24 H35 N7 4
N-stearoyl valine +13.3745 N-stearoyl valine [ C23 H45 N O3, overall=79.24, db=79.24, Lipid ID=LMFA08020122, METLIN ID=75504 ] N-stearoyl valine +13.3745 + 405.3219 13.3745 79.24 (406.3292, 9099.66)(407.333, 2754.76) FindByMolecularFeature C23 H45 N O3 4 LMFA08020122
N-tetradecanoyl-L-Homoserine lactone N-tetradecanoyl-L-Homoserine lactone [ C18 H33 N O3, overall=40.38, db=40.38, CAS ID=202284-87-5, METLIN ID=64716 ] 202284-87-5 N-tetradecanoyl-L-Homoserine lactone + 311.2447 9.257 40.38 (334.2342, 1767.48)(312.2518, 2212.16) FindByMolecularFeature C18 H33 N O3 4
O-?-D-Xylosylzeatin O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=89.37, db=89.37, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ] O-?-D-Xylosylzeatin + 351.1549 3.2277498 89.37 C03300 (352.1621, 36864.27)(353.1666, 8016.74)(354.1696, 2054.12) FindByMolecularFeature C15 H21 N5 O5 4
Olanzapine -3.1675 Olanzapine [ C17 H20 N4 S, overall=71.35, db=71.35, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine -3.1675 - 312.1415 3.1675 71.35 C07322 (311.1342, 15786.62)(312.1376, 2252.31)(357.139, 4275.81)(358.1424, 858.28) FindByMolecularFeature C17 H20 N4 S 4 HMDB05012
Olomoucine +1.6377499 Olomoucine [ C15 H18 N6 O, overall=94.57, db=94.57, CAS ID=101622-51-9, METLIN ID=45229 ] 101622-51-9 Olomoucine +1.6377499 + 298.1533 1.6377499 94.57 (299.1606, 44608.71)(300.1638, 9264.35)(301.1656, 2058.1) FindByMolecularFeature C15 H18 N6 O 4
Onitin Onitin [ C15 H22 O2, overall=82.86, db=82.86, METLIN ID=53510 ] Onitin - 234.1609 11.446751 82.86 (233.1543, 3058.68)(234.1568, 574.07) FindByMolecularFeature C15 H22 O2 4
ortho-Aminoazotoluene +4.1015 ortho-Aminoazotoluene [ C14 H15 N3, overall=61.45, db=61.45, CAS ID=97-56-3, KEGG ID=C19188, METLIN ID=72917 ] 97-56-3 ortho-Aminoazotoluene +4.1015 + 247.1079 4.1015 61.45 C19188 (248.1146, 16001.85)(249.1212, 3626.63)(250.1212, 4033.33) FindByMolecularFeature C14 H15 N3 4
o-Veratraldehyde o-Veratraldehyde [ C9 H10 O3, overall=82.34, db=82.34, CAS ID=86-51-1, METLIN ID=44644 ] 86-51-1 o-Veratraldehyde - 166.0624 5.6049995 82.34 (165.0551, 11836.9)(166.0585, 1549.73) FindByMolecularFeature C9 H10 O3 4
PA(12:0/0:0) +3.831 PA(12:0/0:0) [ C15 H31 O7 P, overall=23.58, db=23.58, Lipid ID=LMGP10050015, METLIN ID=82334 ] PA(12:0/0:0) +3.831 + 354.1798 3.831 23.58 (377.1733, 1181.15)(355.1867, 4690.36)(356.1816, 1799.22) FindByMolecularFeature C15 H31 O7 P 4 LMGP10050015
PA(17:0/22:0) PA(17:0/22:0) [ C42 H83 O8 P, overall=43.65, db=43.65, Lipid ID=LMGP10010242, METLIN ID=81408 ] PA(17:0/22:0) + 746.5834 0.90300006 43.65 (769.5736, 16807.4)(764.6162, 13326.55) FindByMolecularFeature C42 H83 O8 P 4 LMGP10010242
Paclobutrazol Paclobutrazol [ C15 H20 Cl N3 O, overall=60.51, db=60.51, CAS ID=76738-62-0, KEGG ID=C18479, METLIN ID=72285 ] 76738-62-0 Paclobutrazol + 310.1531 4.494 60.51 C18479 (311.1601, 10733.88)(312.163, 2692.94)(313.1572, 3639.81) FindByMolecularFeature C15 H20 Cl N3 O 4
Palmitoyl dopamine +8.312 Palmitoyl dopamine [ C24 H41 N O3, overall=79.15, db=79.15, CAS ID=136181-87-8, METLIN ID=43427 ] 136181-87-8 Palmitoyl dopamine +8.312 + 391.3084 8.312 79.15 (392.3157, 9193.06)(393.3184, 2821.23) FindByMolecularFeature C24 H41 N O3 4
Pantetheine Pantetheine [ C11 H22 N2 O4 S, overall=37.12, db=37.12, CAS ID=496-65-1, KEGG ID=C00831, METLIN ID=63890, HMP ID=HMDB03426 ] 496-65-1 Pantetheine + 278.131 4.4490004 37.12 C00831 (261.1275, 3987.72)(262.1271, 2255.71)(301.1199, 6255.19)(279.1387, 7768.84)(280.146, 2080.51) FindByMolecularFeature C11 H22 N2 O4 S 4 HMDB03426
Pantothenic Acid Pantothenic Acid [ C9 H17 N O5, overall=61.64, db=61.64, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 Pantothenic Acid + 219.1117 1.3905 61.64 C00864 (202.1132, 3288.07)(242.1049, 5955.58)(220.1189, 24006.91)(221.1219, 3560.12)(222.116, 5515.77) FindByMolecularFeature C9 H17 N O5 4
para-Anisidine para-Anisidine [ C7 H9 N O, overall=86.58, db=86.58, CAS ID=104-94-9, KEGG ID=C19326, METLIN ID=73035 ] 104-94-9 para-Anisidine + 123.0685 1.39975 86.58 C19326 (124.0757, 41573.75)(125.0785, 4097.61)(141.102, 3222.94)(264.1664, 3125.59)(265.1693, 1126.71) FindByMolecularFeature C7 H9 N O 4
para-Benzoquinone dioxime -1.61925 para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=46.74, db=46.74, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime -1.61925 - 138.0424 1.61925 46.74 C19345 (275.0782, 2140.55)(321.0815, 643.86)(137.0356, 1869.05) FindByMolecularFeature C6 H6 N2 O2 4
para-Cresidine para-Cresidine [ C8 H11 N O, overall=87.61, db=87.61, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ] 120-71-8 para-Cresidine + 137.0842 1.22075 87.61 C19216 (138.0915, 23589.55)(139.0945, 2315.15) FindByMolecularFeature C8 H11 N O 4
para-Cresidine +3.2389998 para-Cresidine [ C8 H11 N O, overall=47.60, db=47.60, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ] 120-71-8 para-Cresidine +3.2389998 + 120.0563 3.2389998 47.6 C19216 (263.1068, 3847.31)(138.0914, 12507.56)(258.1452, 9473.81)(241.1217, 2196.37) FindByMolecularFeature C8 H11 N O 4
para-Nitrosodiphenylamine para-Nitrosodiphenylamine [ C12 H10 N2 O, overall=65.93, db=65.93, CAS ID=156-10-5, KEGG ID=C19479, METLIN ID=73173 ] 156-10-5 para-Nitrosodiphenylamine + 216.0929 1.064 65.93 C19479 (199.0895, 37088.89)(200.0922, 3579.65)(201.0938, 1105.14)(217.1005, 19612.86)(218.1099, 5216.08)(219.0892, 1406.34) FindByMolecularFeature C12 H10 N2 O 4
PE(19:0/0:0) +5.978 PE(19:0/0:0) [ C24 H50 N O7 P, overall=52.25, db=52.25, Lipid ID=LMGP02050028, METLIN ID=77694 ] PE(19:0/0:0) +5.978 + 517.3107 5.978 52.25 (518.318, 20275.87)(519.3202, 4017.42) FindByMolecularFeature C24 H50 N O7 P 4 LMGP02050028
Pentacarboxyl porphyrinogen III +3.9445 Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=81.81, db=81.81, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ] Pentacarboxyl porphyrinogen III +3.9445 + 700.2766 3.9445 81.81 (701.2839, 17549.54)(702.287, 5584.02)(703.292, 1816.82) FindByMolecularFeature C37 H40 N4 O10 4 HMDB01957
Pentobarbital Pentobarbital [ C11 H18 N2 O3, overall=65.82, db=65.82, CAS ID=76-74-4, KEGG ID=C07422, METLIN ID=494 ] 76-74-4 Pentobarbital + 226.1328 3.2875 65.82 C07422 (209.13, 2058.83)(227.1401, 17386.15)(228.137, 3614.79)(229.1329, 1040.36) FindByMolecularFeature C11 H18 N2 O3 4
Pentosidine Pentosidine [ C17 H26 N6 O4, overall=79.56, db=79.56, CAS ID=124505-87-9, METLIN ID=58186, HMP ID=HMDB03933 ] 124505-87-9 Pentosidine + 378.2 3.467 79.56 (379.2073, 23730.28)(380.2106, 4922.97) FindByMolecularFeature C17 H26 N6 O4 4 HMDB03933
Petasitenine Petasitenine [ C19 H27 N O7, overall=80.15, db=80.15, CAS ID=60102-37-6, KEGG ID=C10359, METLIN ID=68275 ] 60102-37-6 Petasitenine + 398.2054 4.032 80.15 C10359 (399.2127, 12098.85)(400.2157, 3103.53) FindByMolecularFeature C19 H27 N O7 4
PG(13:0/22:0) +0.904 PG(13:0/22:0) [ C41 H81 O10 P, overall=28.79, db=28.79, Lipid ID=LMGP04010088, METLIN ID=78913 ] PG(13:0/22:0) +0.904 + 764.5532 0.904 28.79 (787.5415, 5875.09)(782.5829, 5278.92) FindByMolecularFeature C41 H81 O10 P 4 LMGP04010088
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C48 H73 O10 P, overall=64.97, db=64.97, Lipid ID=LMGP04010840, METLIN ID=79665 ] PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) + 840.4932 11.004499 64.97 (863.4834, 1894.0)(841.5011, 4319.14)(842.505, 1748.2) FindByMolecularFeature C48 H73 O10 P 4 LMGP04010840
PG(O-16:0/20:2(11Z,14Z)) +0.90250003 PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=40.89, db=40.89, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) +0.90250003 + 760.5618 0.90250003 40.89 (783.5486, 10613.66)(778.5984, 7571.24)(779.6142, 2404.55)(780.5896, 6467.27) FindByMolecularFeature C42 H81 O9 P 4 LMGP04020013
PG(O-18:0/18:3(6Z,9Z,12Z)) PG(O-18:0/18:3(6Z,9Z,12Z)) [ C42 H79 O9 P, overall=58.14, db=58.14, Lipid ID=LMGP04020029, METLIN ID=79840 ] PG(O-18:0/18:3(6Z,9Z,12Z)) - 804.5501 9.70775 58.14 (803.5429, 2142.64)(804.5466, 1118.18)(805.5589, 1875.47) FindByMolecularFeature C42 H79 O9 P 4 LMGP04020029
Phe Phe Phe Phe [ C18 H20 N2 O3, overall=67.46, db=67.46, METLIN ID=23981 ] Phe Phe + 312.144 1.39475 67.46 (313.1512, 42030.3)(314.1547, 7659.48)(315.1564, 2495.64)(330.1722, 6647.65) FindByMolecularFeature C18 H20 N2 O3 4
Phe Phe Glu Phe Phe Glu [ C23 H27 N3 O6, overall=73.77, db=73.77, METLIN ID=17608 ] Phe Phe Glu + 441.1899 4.663 73.77 (442.1981, 9163.29)(443.2007, 3010.92) FindByMolecularFeature C23 H27 N3 O6 4
Phe Thr Phe Thr [ C13 H18 N2 O4, overall=76.29, db=76.29, METLIN ID=23662 ] Phe Thr + 266.1276 3.8987498 76.29 (267.1348, 17087.63)(268.1358, 1897.21) FindByMolecularFeature C13 H18 N2 O4 4
Phenmedipham Phenmedipham [ C16 H16 N2 O4, overall=79.75, db=79.75, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ] 13684-63-4 Phenmedipham + 300.1117 4.66025 79.75 C18420 (323.1009, 12392.69)(324.1044, 2181.61)(301.1191, 22393.05)(302.1233, 4591.07)(318.1454, 14153.77)(319.1466, 3008.04) FindByMolecularFeature C16 H16 N2 O4 4
Phenyl glucuronide -3.1825001 Phenyl glucuronide [ C12 H14 O7, overall=83.60, db=83.60, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -3.1825001 - 270.0733 3.1825001 83.6 (539.14, 2075.7)(269.0669, 5978.47)(270.0707, 947.83) FindByMolecularFeature C12 H14 O7 4
Phenylacetylglycine dimethylamide +2.9910002 Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=39.29, db=39.29, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ] 6/5/3738 Phenylacetylglycine dimethylamide +2.9910002 + 237.1485 2.9910002 39.29 C12958 (238.1557, 26324.53)(239.1579, 2300.01)(240.1444, 6091.74)(241.1554, 2007.4) FindByMolecularFeature C12 H16 N2 O2 4
p-Hydroxyfelbamate p-Hydroxyfelbamate [ C11 H14 N2 O5, overall=85.11, db=85.11, CAS ID=109482-28-2, KEGG ID=C16584, METLIN ID=2656 ] 109482-28-2 p-Hydroxyfelbamate - 254.09 10.04225 85.11 C16584 (253.0827, 15766.4)(254.0856, 1675.12) FindByMolecularFeature C11 H14 N2 O5 4
Phyllalbine +5.491 Phyllalbine [ C16 H21 N O4, overall=81.88, db=81.88, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ] 4540-25-4 Phyllalbine +5.491 + 291.1479 5.491 81.88 C10863 (314.1366, 5963.13)(292.1549, 31120.6)(293.1578, 6678.46) FindByMolecularFeature C16 H21 N O4 4
Physoperuvine +5.1922503 Physoperuvine [ C8 H15 N O, overall=45.27, db=45.27, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine +5.1922503 + 141.1152 5.1922503 45.27 C10864 (124.1121, 1405.2)(142.1225, 7395.06)(143.1179, 1546.25)(300.2651, 1586.63) FindByMolecularFeature C8 H15 N O 4
PI(13:0/21:0) -7.76375 PI(13:0/21:0) [ C43 H83 O13 P, overall=99.05, db=99.05, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) -7.76375 - 838.5561 7.76375 99.05 (837.5493, 43177.58)(838.5529, 21636.95)(839.5557, 6717.03)(840.5592, 1814.18) FindByMolecularFeature C43 H83 O13 P 4 LMGP06010904
PI(22:4(7Z,10Z,13Z,16Z)/17:0) PI(22:4(7Z,10Z,13Z,16Z)/17:0) [ C48 H85 O13 P, overall=50.36, db=50.36, Lipid ID=LMGP06010764, METLIN ID=80786 ] PI(22:4(7Z,10Z,13Z,16Z)/17:0) + 922.5512 6.3062496 50.36 (923.5585, 6130.99)(924.561, 3389.18) FindByMolecularFeature C48 H85 O13 P 4 LMGP06010764
Pivalic acid Pivalic acid [ C5 H10 O2, overall=82.45, db=82.45, Lipid ID=LMFA01020073, CAS ID=1184-88-9, METLIN ID=4472 ] 1184-88-9 Pivalic acid + 119.0947 1.0157499 82.45 (102.0915, 2031.77)(103.0864, 457.82)(120.102, 36043.61)(121.104, 3252.66) FindByMolecularFeature C5 H10 O2 4 LMFA01020073
Pleurostyline +5.936 Pleurostyline [ C25 H29 N3 O2, overall=61.90, db=61.90, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline +5.936 + 420.253 5.936 61.9 C10612 (421.2603, 148920.31)(422.263, 18267.23) FindByMolecularFeature C25 H29 N3 O2 4
Pleurostyline +6.09025 Pleurostyline [ C25 H29 N3 O2, overall=63.48, db=63.48, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline +6.09025 + 403.2257 6.09025 63.48 C10612 (421.2597, 10735.48)(422.2638, 1503.0)(824.4841, 2911.52)(825.4876, 1416.54) FindByMolecularFeature C25 H29 N3 O2 4
Precorrin 6X Precorrin 6X [ C44 H54 N4 O16, overall=60.01, db=60.01, CAS ID=, KEGG ID=C06320, METLIN ID=63958 ] Precorrin 6X - 894.3578 0.88925 60.01 C06320 (893.3505, 2591.12)(894.3536, 2562.61)(895.3499, 1673.69) FindByMolecularFeature C44 H54 N4 O16 4
Prednicarbate Prednicarbate [ C27 H36 O8, overall=65.14, db=65.14, CAS ID=, METLIN ID=43380 ] Prednicarbate + 505.2696 7.4695 65.14 (506.2769, 7385.69)(507.2812, 2516.06) FindByMolecularFeature C27 H36 O8 4
Pro Ala +1.4025 Pro Ala [ C8 H14 N2 O3, overall=41.97, db=41.97, METLIN ID=23941 ] Pro Ala +1.4025 + 186.1009 1.4025 41.97 (169.0983, 2547.78)(209.0923, 2325.6)(187.1088, 13623.8)(390.2317, 2044.98)(373.2073, 5983.64) FindByMolecularFeature C8 H14 N2 O3 4
Pro Ala -1.61325 Pro Ala [ C8 H14 N2 O3, overall=46.38, db=46.38, METLIN ID=23941 ] Pro Ala -1.61325 - 186.1 1.61325 46.38 (185.0927, 3265.0)(245.1138, 3632.71)(231.0978, 1640.09) FindByMolecularFeature C8 H14 N2 O3 4
Pro Arg Pro Arg [ C11 H21 N5 O3, overall=67.03, db=67.03, METLIN ID=23777 ] Pro Arg + 271.1649 1.201 67.03 (272.1722, 25063.45)(273.1738, 6276.35) FindByMolecularFeature C11 H21 N5 O3 4
Pro Arg +1.2925 Pro Arg [ C11 H21 N5 O3, overall=85.88, db=85.88, METLIN ID=23777 ] Pro Arg +1.2925 + 271.1649 1.2925 85.88 (272.1722, 39833.12)(273.1751, 5794.07) FindByMolecularFeature C11 H21 N5 O3 4
Pro Met +3.7465 Pro Met [ C10 H18 N2 O3 S, overall=87.85, db=87.85, METLIN ID=24007 ] Pro Met +3.7465 + 246.1047 3.7465 87.85 (247.1118, 14241.29)(248.114, 2442.38)(249.1125, 1174.17) FindByMolecularFeature C10 H18 N2 O3 S 4
Pro Trp Phe Pro Trp Phe [ C25 H28 N4 O4, overall=85.55, db=85.55, METLIN ID=17856 ] Pro Trp Phe - 448.2114 6.4242496 85.55 (447.2041, 5882.3)(448.2074, 1720.62)(449.2007, 559.51) FindByMolecularFeature C25 H28 N4 O4 4
Pro Val Pro Val [ C10 H18 N2 O3, overall=85.35, db=85.35, METLIN ID=23999 ] Pro Val + 214.1324 3.41675 85.35 (237.1245, 1837.96)(215.1397, 60497.02)(216.1425, 6853.64) FindByMolecularFeature C10 H18 N2 O3 4
Pro Val +1.4015 Pro Val [ C10 H18 N2 O3, overall=47.40, db=47.40, METLIN ID=23999 ] Pro Val +1.4015 + 214.1324 1.4015 47.4 (237.1235, 5871.47)(215.1388, 7383.88)(232.1656, 4478.64) FindByMolecularFeature C10 H18 N2 O3 4
Pro Val +1.6525 Pro Val [ C10 H18 N2 O3, overall=69.28, db=69.28, METLIN ID=23999 ] Pro Val +1.6525 + 214.1324 1.6525 69.28 (237.1247, 3668.24)(215.1397, 20018.7)(216.1351, 3468.15) FindByMolecularFeature C10 H18 N2 O3 4
Pro Val Val Pro Val Val [ C15 H27 N3 O4, overall=7.91, db=7.91, METLIN ID=22872 ] Pro Val Val + 313.2004 4.05475 7.91 (336.1895, 2580.71)(314.2072, 3017.56)(315.2016, 1157.05)(316.1979, 1702.31) FindByMolecularFeature C15 H27 N3 O4 4
Proline betaine Proline betaine [ C7 H14 N O2, overall=42.51, db=42.51, CAS ID=471-87-4, KEGG ID=C10172, METLIN ID=7089, HMP ID=HMDB04827 ] 471-87-4 Proline betaine + 126.0686 1.388 42.51 C10172 (275.1272, 3606.04)(127.076, 6298.43)(144.1024, 95010.41)(145.1053, 9097.27)(146.0927, 20143.84)(147.0943, 1231.59) FindByMolecularFeature C7 H14 N O2 4 HMDB04827
Propionylglycine +1.68025 Propionylglycine [ C5 H9 N O3, overall=45.04, db=45.04, CAS ID=21709-90-0, METLIN ID=5749, HMP ID=HMDB00783 ] 21709-90-0 Propionylglycine +1.68025 + 131.0587 1.68025 45.04 (114.0556, 8096.25)(154.0496, 3445.9)(132.066, 8029.93)(133.0684, 1150.08) FindByMolecularFeature C5 H9 N O3 4 HMDB00783
Proscillaridin A -11.97275 Proscillaridin A [ C30 H42 O8, overall=91.85, db=91.85, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -11.97275 - 590.3088 11.97275 91.85 C12816 (589.3015, 11809.56)(590.3048, 5036.17)(591.3096, 901.72) FindByMolecularFeature C30 H42 O8 4 LMST01130008
Prosolanapyrone III Prosolanapyrone III [ C18 H22 O4, overall=24.11, db=24.11, KEGG ID=C19934, METLIN ID=73438 ] Prosolanapyrone III + 302.1488 1.39575 24.11 C19934 (325.1393, 1636.53)(303.156, 27336.22)(304.1548, 7171.4)(305.1577, 4645.29) FindByMolecularFeature C18 H22 O4 4
PS(18:0/0:0) PS(18:0/0:0) [ C24 H48 N O9 P, overall=79.31, db=79.31, Lipid ID=LMGP03050006, METLIN ID=78834 ] PS(18:0/0:0) + 542.3332 11.66175 79.31 (543.3409, 13575.45)(544.3448, 3318.42) FindByMolecularFeature C24 H48 N O9 P 4 LMGP03050006
PS(22:0/22:0) PS(22:0/22:0) [ C50 H98 N O10 P, overall=38.96, db=38.96, Lipid ID=LMGP03010943, METLIN ID=78607 ] PS(22:0/22:0) + 443.3301 14.583501 38.96 (461.3621, 1431.78)(904.6936, 2463.77)(905.6991, 1243.74) FindByMolecularFeature C50 H98 N O10 P 4 LMGP03010943
PS(O-16:0/0:0) PS(O-16:0/0:0) [ C22 H46 N O8 P, overall=56.78, db=56.78, Lipid ID=LMGP03060003, METLIN ID=78863 ] PS(O-16:0/0:0) + 483.2967 6.3 56.78 (484.3042, 56040.99)(485.3031, 2091.35) FindByMolecularFeature C22 H46 N O8 P 4 LMGP03060003
PS(O-20:0/17:2(9Z,12Z)) PS(O-20:0/17:2(9Z,12Z)) [ C43 H82 N O9 P, overall=41.89, db=41.89, Lipid ID=LMGP03020050, METLIN ID=78697 ] PS(O-20:0/17:2(9Z,12Z)) + 809.5505 12.1455 41.89 (810.5577, 3966.22)(811.5581, 1767.45) FindByMolecularFeature C43 H82 N O9 P 4 LMGP03020050
PS(P-16:0/14:1(9Z)) PS(P-16:0/14:1(9Z)) [ C36 H68 N O9 P, overall=34.13, db=34.13, Lipid ID=LMGP03030004, METLIN ID=78744 ] PS(P-16:0/14:1(9Z)) - 735.4736 0.89049995 34.13 (734.4664, 10021.27)(735.4667, 4487.96)(736.4645, 14372.04)(737.4634, 4702.81)(738.4608, 10061.58)(739.4612, 2420.03)(740.4608, 5234.0) FindByMolecularFeature C36 H68 N O9 P 4 LMGP03030004
Pyrazosulfuron Pyrazosulfuron [ C12 H14 N6 O7 S, overall=87.23, db=87.23, CAS ID=98389-04-9, KEGG ID=C18889, METLIN ID=72650 ] 98389-04-9 Pyrazosulfuron - 386.0657 4.53175 87.23 C18889 (385.0588, 27081.18)(386.062, 5281.06)(387.0596, 2031.4) FindByMolecularFeature C12 H14 N6 O7 S 4
Pyridostigmine Pyridostigmine [ C9 H13 N2 O2, overall=54.29, db=54.29, CAS ID=155-97-5, KEGG ID=C07410, METLIN ID=2199 ] 155-97-5 Pyridostigmine + 180.0903 3.296 54.29 C07410 (181.0978, 10106.74)(182.0954, 2431.02)(198.1246, 1530.61) FindByMolecularFeature C9 H13 N2 O2 4
Pyrithiobac -4.1235 Pyrithiobac [ C13 H11 Cl N2 O4 S, overall=70.06, db=70.06, CAS ID=123343-16-8, KEGG ID=C18805, METLIN ID=72573 ] 123343-16-8 Pyrithiobac -4.1235 - 326.0132 4.1235 70.06 C18805 (325.0059, 10616.33)(326.0095, 1708.17)(327.0023, 1082.21) FindByMolecularFeature C13 H11 Cl N2 O4 S 4
Quinamide Isopropylidene Quinamide Isopropylidene [ C10 H17 N O5, overall=66.87, db=66.87, CAS ID=, METLIN ID=43826 ] Quinamide Isopropylidene + 231.1118 1.0835 66.87 (232.1191, 10319.52)(233.1192, 1868.37)(249.1422, 1643.25) FindByMolecularFeature C10 H17 N O5 4
Quinine Ethyl Carbonate Quinine Ethyl Carbonate [ C23 H28 N2 O4, overall=75.30, db=75.30, CAS ID=83-75-0, METLIN ID=44610 ] 83-75-0 Quinine Ethyl Carbonate - 442.2086 13.14625 75.3 (441.2015, 16790.85)(442.2049, 4658.44) FindByMolecularFeature C23 H28 N2 O4 4
Resolvin D4 +5.6595006 Resolvin D4 [ C22 H32 O5, overall=49.75, db=49.75, Lipid ID=LMFA04000009, METLIN ID=36433 ] Resolvin D4 +5.6595006 + 376.2214 5.6595006 49.75 (377.2283, 14515.42)(378.2358, 2585.75)(394.2552, 304950.53)(395.2575, 34542.38)(396.2603, 1617.45)(770.4743, 5199.42)(771.4784, 2013.68) FindByMolecularFeature C22 H32 O5 4 LMFA04000009
Retusoquinone Retusoquinone [ C11 H12 O, overall=79.21, db=79.21, CAS ID=, METLIN ID=43959 ] Retusoquinone + 160.0893 11.712 79.21 (161.0965, 13317.95)(162.1016, 1905.02) FindByMolecularFeature C11 H12 O 4
Rubraflavone C Rubraflavone C [ C30 H34 O6, overall=59.19, db=59.19, Lipid ID=LMPK12110900, METLIN ID=49328 ] Rubraflavone C + 490.2393 3.0482502 59.19 (491.2465, 17762.53)(492.2491, 4408.87)(493.2454, 2288.72) FindByMolecularFeature C30 H34 O6 4 LMPK12110900
Ser Pro Pro Ser Pro Pro [ C13 H21 N3 O5, overall=66.69, db=66.69, METLIN ID=17390 ] Ser Pro Pro + 299.1487 3.1725 66.69 (322.1386, 6330.03)(323.1493, 1255.24)(324.1405, 1797.3)(300.156, 11225.73)(301.1582, 2931.9)(302.1551, 1619.06) FindByMolecularFeature C13 H21 N3 O5 4
Spectinomycin +1.0125 Spectinomycin [ C14 H24 N2 O7, overall=61.57, db=61.57, CAS ID=1695-77-8, KEGG ID=C02078, METLIN ID=2476 ] 1695-77-8 Spectinomycin +1.0125 + 332.1574 1.0125 61.57 C02078 (333.1647, 8283.39)(334.1672, 2444.77) FindByMolecularFeature C14 H24 N2 O7 4
Spenolimycin Spenolimycin [ C15 H26 N2 O7, overall=75.08, db=75.08, CAS ID=95041-97-7, KEGG ID=C17970, METLIN ID=71966 ] 95041-97-7 Spenolimycin + 346.1726 1.0685 75.08 C17970 (329.1716, 1290.37)(347.1799, 7507.26)(348.1821, 1522.63) FindByMolecularFeature C15 H26 N2 O7 4
Stearamide Stearamide [ C18 H37 N O, overall=27.11, db=27.11, Lipid ID=LMFA08010003, CAS ID=124-26-5, KEGG ID=C13846, METLIN ID=34494 ] 124-26-5 Stearamide + 266.26 13.114 27.11 C13846 (267.2684, 2172.94)(284.2921, 2568.91) FindByMolecularFeature C18 H37 N O 4 LMFA08010003
Stypoltrione Stypoltrione [ C27 H36 O4, overall=59.65, db=59.65, METLIN ID=65401 ] Stypoltrione + 424.2613 6.1722503 59.65 (425.2686, 59993.32)(426.2719, 3171.62) FindByMolecularFeature C27 H36 O4 4
SU 5416 SU 5416 [ C15 H14 N2 O, overall=43.48, db=43.48, CAS ID=204005-46-9, METLIN ID=45544 ] 204005-46-9 SU 5416 + 238.1079 3.3252501 43.48 (261.096, 2178.48)(239.1152, 10438.32)(240.1216, 1000.52)(241.1203, 1583.99) FindByMolecularFeature C15 H14 N2 O 4
Swertianolin Swertianolin [ C20 H20 O11, overall=79.71, db=79.71, CAS ID=23445-00-3, KEGG ID=C10093, METLIN ID=68127 ] 23445-00-3 Swertianolin - 436.1011 3.41375 79.71 C10093 (435.0938, 3918.95)(436.0983, 838.91) FindByMolecularFeature C20 H20 O11 4
Taurine +0.92499995 Taurine [ C2 H7 N O3 S, overall=79.57, db=79.57, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ] 107-35-7 Taurine +0.92499995 + 125.0147 0.92499995 79.57 C00245 (148.0041, 53948.8)(149.007, 1474.42)(126.0219, 136627.02)(127.0306, 6033.93)(128.0247, 9272.29)(143.0483, 3024.22) FindByMolecularFeature C2 H7 N O3 S 4 HMDB00251
Taurochenodeoxycholic acid 3-sulfate Taurochenodeoxycholic acid 3-sulfate [ C26 H45 N O8 S2, overall=78.72, db=78.72, Lipid ID=LMST05020029, METLIN ID=57980 ] Taurochenodeoxycholic acid 3-sulfate - 623.2773 3.41975 78.72 (622.2698, 9755.43)(623.2737, 3093.27)(624.2782, 1108.68) FindByMolecularFeature C26 H45 N O8 S2 4 LMST05020029
Tenuazonic acid Tenuazonic acid [ C10 H15 N O3, overall=39.63, db=39.63, CAS ID=27778-66-1, KEGG ID=C08511, METLIN ID=67032 ] 27778-66-1 Tenuazonic acid + 197.1062 1.39925 39.63 C08511 (417.2002, 1554.46)(198.1138, 8763.5)(215.1394, 7058.26) FindByMolecularFeature C10 H15 N O3 4
Terbacil +3.58725 Terbacil [ C9 H13 Cl N2 O2, overall=40.66, db=40.66, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil +3.58725 + 216.0656 3.58725 40.66 C10963 (239.0545, 5424.38)(217.0718, 2520.54)(234.1007, 4802.67) FindByMolecularFeature C9 H13 Cl N2 O2 4
Tetranor-PGE1 Tetranor-PGE1 [ C16 H26 O5, overall=94.12, db=94.12, Lipid ID=LMFA03010211, METLIN ID=74976 ] Tetranor-PGE1 + 298.1788 9.257999 94.12 (619.3466, 96135.2)(620.3499, 36027.13)(621.3517, 8077.63)(622.3544, 1076.17)(299.1867, 15832.9)(597.3645, 4048.4)(598.3679, 1602.25) FindByMolecularFeature C16 H26 O5 4 LMFA03010211
Thimerosal Thimerosal [ C9 H10 Hg O2 S, overall=49.80, db=49.80, CAS ID=54-64-8, METLIN ID=43346 ] 54-64-8 Thimerosal - 378.0074 5.605 49.8 (377.0001, 5987.67)(378.0048, 1118.79) FindByMolecularFeature C9 H10 Hg O2 S 4
Thiodiacetic acid -0.99825 Thiodiacetic acid [ C4 H6 O4 S, overall=99.07, db=99.07, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid -0.99825 - 196.0042 0.99825 99.07 C14872 (194.9968, 67512.61)(195.9996, 4945.5)(196.9946, 3181.9) FindByMolecularFeature C4 H6 O4 S 4
Thromboxanoic acid skeleton Thromboxanoic acid skeleton [ C20 H36 O4, overall=45.85, db=45.85, Lipid ID=LMFA03030000, METLIN ID=45967 ] Thromboxanoic acid skeleton + 340.2613 13.592751 45.85 (363.2506, 7523.87)(364.2622, 2604.38)(341.2682, 2478.24) FindByMolecularFeature C20 H36 O4 4 LMFA03030000
Tolcapone -3.95875 Tolcapone [ C14 H11 N O5, overall=64.17, db=64.17, CAS ID=, KEGG ID=C07949, METLIN ID=43355 ] Tolcapone -3.95875 - 273.0666 3.95875 64.17 C07949 (272.0593, 24351.72)(273.0626, 2673.64)(274.0581, 1410.5) FindByMolecularFeature C14 H11 N O5 4
Totarol Acetate Totarol Acetate [ C22 H32 O2, overall=48.54, db=48.54, CAS ID=, METLIN ID=43692 ] Totarol Acetate + 328.2381 14.1045 48.54 (329.2448, 3592.04)(330.2599, 1653.65) FindByMolecularFeature C22 H32 O2 4
Trandolapril Trandolapril [ C24 H34 N2 O5, overall=67.41, db=67.41, CAS ID=87679-37-6, KEGG ID=C07154, METLIN ID=2887 ] 87679-37-6 Trandolapril + 408.2662 10.6125 67.41 C07154 (431.2559, 27157.3)(432.2515, 9629.63)(433.2561, 3672.1)(839.5141, 4407.01)(840.5156, 2363.5)(841.5148, 2795.68) FindByMolecularFeature C24 H34 N2 O5 4
trans-2-Enoyl-OPC4-CoA trans-2-Enoyl-OPC4-CoA [ C35 H54 N7 O18 P3 S, overall=50.20, db=50.20, KEGG ID=C16336, METLIN ID=61986, HMP ID=HMDB11120 ] trans-2-Enoyl-OPC4-CoA - 1031.2612 0.89075 50.2 C16336 (1030.2476, 4529.37)(1031.2397, 1804.96)(1032.244, 3980.47)(1033.2336, 1844.35)(1090.2773, 899.41) FindByMolecularFeature C35 H54 N7 O18 P3 S 4 HMDB11120
trans-2-Enoyl-OPC6-CoA trans-2-Enoyl-OPC6-CoA [ C37 H58 N7 O18 P3 S, overall=33.00, db=33.00, KEGG ID=C16332, METLIN ID=61987, HMP ID=HMDB11121 ] trans-2-Enoyl-OPC6-CoA - 1013.2762 0.88975 33 C16332 (1012.2689, 2717.58)(1013.2622, 2295.38)(1014.263, 3131.48)(1015.2747, 1309.43) FindByMolecularFeature C37 H58 N7 O18 P3 S 4 HMDB11121
Triacetin +1.02 Triacetin [ C9 H14 O6, overall=69.63, db=69.63, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +1.02 + 235.1044 1.02 69.63 (236.1116, 17035.42)(237.112, 1889.68) FindByMolecularFeature C9 H14 O6 4 LMGL03012615
Tributyrin Tributyrin [ C15 H26 O6, overall=91.33, db=91.33, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ] 60-01-5 Tributyrin + 324.1552 5.6124997 91.33 C13870 (325.1624, 22554.72)(326.1667, 4453.42)(327.1683, 1675.36) FindByMolecularFeature C15 H26 O6 4
Trichostatin A Trichostatin A [ C17 H22 N2 O3, overall=90.89, db=90.89, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A + 302.1644 8.19225 90.89 (325.1542, 6577.22)(326.1575, 1327.05)(303.1707, 38517.68)(304.1751, 7779.78)(305.1755, 2738.46) FindByMolecularFeature C17 H22 N2 O3 4 LMPK01000055
Trimeprazine sulfoxide +1.62375 Trimeprazine sulfoxide [ C18 H22 N2 O S, overall=45.17, db=45.17, CAS ID=10071-07-5, METLIN ID=2943 ] 10071-07-5 Trimeprazine sulfoxide +1.62375 + 314.148 1.62375 45.17 (297.1468, 4024.63)(315.1565, 6453.17)(316.1507, 2248.56)(332.1796, 5224.22)(333.1752, 2464.15) FindByMolecularFeature C18 H22 N2 O S 4
Trimethylenetetraurea Trimethylenetetraurea [ C7 H16 N8 O4, overall=40.46, db=40.46, KEGG ID=C06386, METLIN ID=66393 ] Trimethylenetetraurea + 276.1324 1.04125 40.46 C06386 (277.1381, 14445.69)(278.1296, 2192.33)(279.1274, 2981.43) FindByMolecularFeature C7 H16 N8 O4 4
Triphyllin A Triphyllin A [ C30 H40 O16, overall=37.54, db=37.54, Lipid ID=LMPK12020169, METLIN ID=47385 ] Triphyllin A - 656.2283 3.26125 37.54 (655.221, 37380.54)(656.2242, 10403.27)(657.2199, 13371.35)(658.2228, 2861.83)(659.226, 660.58) FindByMolecularFeature C30 H40 O16 4 LMPK12020169
Tuliposide A +1.3357499 Tuliposide A [ C11 H18 O8, overall=46.66, db=46.66, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A +1.3357499 + 278.1006 1.3357499 46.66 C08561 (301.0909, 7805.76)(302.0942, 1789.82)(279.1109, 1318.59)(296.1345, 22432.15) FindByMolecularFeature C11 H18 O8 4
Tussilagine +3.115 Tussilagine [ C10 H17 N O3, overall=45.70, db=45.70, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine +3.115 + 199.1213 3.115 45.7 C10411 (200.1287, 11259.08)(201.1276, 2448.71)(217.1553, 17806.39) FindByMolecularFeature C10 H17 N O3 4
Tyr Tyr Tyr Tyr [ C18 H20 N2 O5, overall=60.19, db=60.19, METLIN ID=23766 ] Tyr Tyr + 361.1641 4.11375 60.19 (362.1714, 9357.43)(363.1718, 3216.78) FindByMolecularFeature C18 H20 N2 O5 4
U-75302 U-75302 [ C22 H35 N O3, overall=73.71, db=73.71, CAS ID=119477-85-9, METLIN ID=43455 ] 119477-85-9 U-75302 + 378.2881 8.579 73.71 (379.2954, 7929.82)(380.2973, 2529.68) FindByMolecularFeature C22 H35 N O3 4
URB602 URB602 [ C19 H21 N O2, overall=48.65, db=48.65, CAS ID=565460-15-3, METLIN ID=45062 ] 565460-15-3 URB602 + 295.1559 6.9090004 48.65 (613.3007, 205085.14)(614.3035, 74684.16)(296.1637, 4486.4)(297.1677, 1716.09) FindByMolecularFeature C19 H21 N O2 4
Ursodeoxycholic acid 3-sulfate Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=95.39, db=95.39, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate + 489.2759 7.87975 95.39 (490.2831, 26720.49)(491.2872, 7580.96)(492.2871, 2785.08) FindByMolecularFeature C24 H40 O7 S 4 LMST05020033
Val His Thr Val His Thr [ C15 H25 N5 O5, overall=57.64, db=57.64, METLIN ID=19262 ] Val His Thr + 377.1729 1.39275 57.64 (360.1728, 4384.08)(378.1778, 5924.56)(379.1784, 3413.97)(380.1728, 2567.06) FindByMolecularFeature C15 H25 N5 O5 4
Val Leu -3.91775 Val Leu [ C11 H22 N2 O3, overall=87.07, db=87.07, METLIN ID=23950 ] Val Leu -3.91775 - 230.163 3.91775 87.07 (459.3171, 809.55)(229.1557, 41212.59)(230.1591, 5081.51) FindByMolecularFeature C11 H22 N2 O3 4
Val Tyr Val Tyr [ C14 H20 N2 O4, overall=43.91, db=43.91, METLIN ID=23812 ] Val Tyr + 280.1433 1.6235 43.91 (303.1383, 4164.25)(281.1506, 7025.81)(298.1781, 3071.11) FindByMolecularFeature C14 H20 N2 O4 4
Val Tyr +4.3762503 Val Tyr [ C14 H20 N2 O4, overall=60.54, db=60.54, METLIN ID=23812 ] Val Tyr +4.3762503 + 280.1427 4.3762503 60.54 (303.1356, 2149.51)(281.15, 5966.36)(282.1511, 1796.21) FindByMolecularFeature C14 H20 N2 O4 4
Valerianine +3.0942497 Valerianine [ C11 H15 N O, overall=83.31, db=83.31, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ] 30634-66-3 Valerianine +3.0942497 + 199.0966 3.0942497 83.31 C09991 (200.1038, 21741.09)(201.1078, 2364.5) FindByMolecularFeature C11 H15 N O 4
Valiolone -1.091 Valiolone [ C7 H12 O6, overall=46.17, db=46.17, KEGG ID=C12113, METLIN ID=69312 ] Valiolone -1.091 - 192.063 1.091 46.17 C12113 (191.0559, 2004.42)(251.0767, 7288.12)(237.0611, 791.57) FindByMolecularFeature C7 H12 O6 4
Valiolone -1.385 Valiolone [ C7 H12 O6, overall=47.39, db=47.39, KEGG ID=C12113, METLIN ID=69312 ] Valiolone -1.385 - 192.0631 1.385 47.39 C12113 (383.1259, 1010.81)(443.139, 748.01)(191.0559, 3327.08)(251.0773, 1000.98) FindByMolecularFeature C7 H12 O6 4
Velloquercetin Velloquercetin [ C20 H16 O7, overall=74.17, db=74.17, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ] Velloquercetin - 368.0881 1.0552499 74.17 C10194 (367.0808, 10201.2)(368.083, 2029.2) FindByMolecularFeature C20 H16 O7 4 LMPK12112283
V-PYRRO/NO +1.6214999 V-PYRRO/NO [ C6 H11 N3 O2, overall=82.27, db=82.27, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +1.6214999 + 157.0857 1.6214999 82.27 (140.0818, 2244.61)(158.0931, 25048.32)(159.0948, 2542.34) FindByMolecularFeature C6 H11 N3 O2 4
Westiellamide +7.419 Westiellamide [ C27 H42 N6 O6, overall=73.80, db=73.80, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ] 131998-54-4 Westiellamide +7.419 + 546.3205 7.419 73.8 C15739 (547.3277, 34200.76)(548.3309, 12537.19)(549.3351, 2808.14) FindByMolecularFeature C27 H42 N6 O6 4
YM-53601 +0.93525004 YM-53601 [ C21 H21 F N2 O, overall=68.31, db=68.31, CAS ID=182959-33-7, METLIN ID=45622 ] 182959-33-7 YM-53601 +0.93525004 + 336.1656 0.93525004 68.31 (359.1556, 10924.37)(337.1729, 19152.82)(338.1697, 3400.29) FindByMolecularFeature C21 H21 F N2 O 4
zeleplon zeleplon [ C17 H15 N5 O, overall=74.20, db=74.20, CAS ID=151319-34-5, KEGG ID=D00530, METLIN ID=85038 ] 151319-34-5 zeleplon + 305.1282 4.2105 74.2 D00530 (306.1348, 7357.61)(307.1375, 2131.15)(323.1644, 1621.98) FindByMolecularFeature C17 H15 N5 O 4
(-)-5-oxo-1,2-campholide (-)-5-oxo-1,2-campholide [ C10 H14 O3, overall=60.14, db=60.14, KEGG ID=C02952, METLIN ID=53343 ] (-)-5-oxo-1,2-campholide + 182.0946 4.733 60.14 C02952 (183.1019, 9891.52)(184.1038, 2485.35) FindByMolecularFeature C10 H14 O3 3
(-)-Kanshone A +10.676333 (-)-Kanshone A [ C15 H24 O2, overall=46.58, db=46.58, METLIN ID=53426 ] (-)-Kanshone A +10.676333 + 236.1788 10.676333 46.58 (219.1755, 2183.68)(259.1691, 2800.94)(237.1854, 3863.6) FindByMolecularFeature C15 H24 O2 3
(+)-7beta-Hydroxy-15-beyeren-19-oic acid (+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=83.50, db=83.50, METLIN ID=53636 ] (+)-7beta-Hydroxy-15-beyeren-19-oic acid + 318.2198 7.6646667 83.5 (301.2159, 2933.51)(319.2265, 11772.69)(320.2307, 2788.74) FindByMolecularFeature C20 H30 O3 3
(+)-Eudesmin -5.7330003 (+)-Eudesmin [ C22 H26 O6, overall=73.89, db=73.89, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -5.7330003 - 386.1747 5.7330003 73.89 C10561 (385.1674, 12193.78)(386.1694, 3275.11) FindByMolecularFeature C22 H26 O6 3
(+)-Veraguensin -7.2526665 (+)-Veraguensin [ C22 H28 O5, overall=70.36, db=70.36, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ] 19950-55-1 (+)-Veraguensin -7.2526665 - 372.196 7.2526665 70.36 C10892 (371.1887, 6108.98)(372.1913, 1275.72) FindByMolecularFeature C22 H28 O5 3
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.809667 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=92.20, db=92.20, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.809667 - 293.1978 8.809667 92.2 C04875 (292.1901, 850.92)(338.1959, 23555.12)(339.1995, 5461.09)(340.2028, 914.96) FindByMolecularFeature C17 H27 N O3 3
(+/-)-6-Acetonyldihydrochelerythrine (+/-)-6-Acetonyldihydrochelerythrine [ C24 H23 N O5, overall=75.16, db=75.16, KEGG ID=C12200, METLIN ID=69364 ] (+/-)-6-Acetonyldihydrochelerythrine + 405.1566 1.2686666 75.16 C12200 (406.1639, 13288.49)(407.1675, 2857.56)(408.1683, 1883.52) FindByMolecularFeature C24 H23 N O5 3
(±)-Ibuprofen (±)-Ibuprofen [ C13 H18 O2, overall=58.37, db=58.37, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ] 15687-27-1 (±)-Ibuprofen - 206.1299 9.4523325 58.37 C01588 (205.123, 2808.28)(206.1274, 1026.02) FindByMolecularFeature C13 H18 O2 3 HMDB01925
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=45.03, db=45.03, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ] (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate + 240.0644 4.7893333 45.03 C05817 (263.0534, 3785.85)(241.072, 3664.36) FindByMolecularFeature C11 H12 O6 3
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +11.009 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=84.02, db=84.02, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +11.009 + 240.1733 11.009 84.02 (223.1687, 1882.48)(241.1806, 29414.96)(242.1836, 4899.6) FindByMolecularFeature C14 H24 O3 3 LMFA02010016
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=97.64, db=97.64, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid + 408.2874 7.197333 97.64 (431.2766, 14627.38)(432.2813, 4399.76)(839.5642, 18136.44)(840.5673, 9507.12)(841.5711, 2931.15)(426.3211, 11511.51)(427.3252, 3261.05) FindByMolecularFeature C24 H40 O5 3
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.7833333 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.08, db=99.08, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.7833333 + 425.3147 7.7833333 99.08 (426.3219, 313960.62)(427.3249, 89300.04)(428.3271, 14861.54)(429.3284, 2136.51) FindByMolecularFeature C24 H40 O5 3
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.709 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=95.73, db=95.73, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -6.709 - 408.2863 6.709 95.73 (815.5676, 1749.01)(407.279, 69126.21)(408.2824, 18538.09)(409.2854, 3030.94)(453.2844, 11078.66)(454.2877, 3008.4)(455.2909, 814.17) FindByMolecularFeature C24 H40 O5 3
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=93.49, db=93.49, METLIN ID=42697 ] (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid - 408.286 8.150333 93.49 (407.2787, 20907.54)(408.2823, 5620.46)(409.2865, 1229.31) FindByMolecularFeature C24 H40 O5 3
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.3946667 (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=73.06, db=73.06, METLIN ID=42697 ] (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.3946667 - 408.2861 7.3946667 73.06 (407.2788, 4377.7)(408.2819, 1331.19) FindByMolecularFeature C24 H40 O5 3
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.163333 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=93.58, db=93.58, Lipid ID=LMST05040007, METLIN ID=57993 ] (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.163333 - 557.3369 8.163333 93.58 (556.3296, 15409.46)(557.3332, 5068.08)(558.3325, 1592.02) FindByMolecularFeature C29 H51 N O7 S 3 LMST05040007
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.250667 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=92.07, db=92.07, Lipid ID=LMST05040007, METLIN ID=57993 ] (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine -8.250667 - 557.3368 8.250667 92.07 (556.3295, 35927.57)(557.333, 10632.96)(558.3319, 3813.65) FindByMolecularFeature C29 H51 N O7 S 3 LMST05040007
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.588 (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=81.92, db=81.92, Lipid ID=LMPK12140130, METLIN ID=52620 ] (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -5.588 - 330.1093 5.588 81.92 (329.1021, 11025.44)(330.1057, 2260.25) FindByMolecularFeature C18 H18 O6 3 LMPK12140130
(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate (2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate [ C15 H21 N O3 S, overall=45.12, db=45.12, METLIN ID=65471 ] (2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate + 312.1492 4.464667 45.12 (313.1565, 7842.47)(314.1699, 2953.78) FindByMolecularFeature C15 H21 N O3 S 3
(2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate +5.1213336 (2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate [ C15 H21 N O3 S, overall=51.32, db=51.32, METLIN ID=65471 ] (2R,4R)-tert-butyl 4-(hydroxymethyl)-2-phenylthiazolidine-3-carboxylate +5.1213336 + 312.1486 5.1213336 51.32 (313.1558, 8976.97)(314.1663, 3148.07) FindByMolecularFeature C15 H21 N O3 S 3
(2S,5S)-trans-Carboxymethylproline (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=78.44, db=78.44, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline + 173.0698 1.0559999 78.44 C17366 (174.0771, 29250.04)(175.0783, 2690.56)(191.1085, 2866.73) FindByMolecularFeature C7 H11 N O4 3
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid [ C17 H30 O7, overall=49.67, db=49.67, Lipid ID=LMFA01170075, KEGG ID=C04529, METLIN ID=45918 ] (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid + 346.2014 5.631 49.67 C04529 (347.2087, 26240.27)(348.2089, 1861.86) FindByMolecularFeature C17 H30 O7 3 LMFA01170075
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate -1.6573334 (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate [ C6 H8 O6, overall=98.95, db=98.95, KEGG ID=C04471, METLIN ID=66189 ] (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate -1.6573334 - 176.032 1.6573334 98.95 C04471 (175.0249, 35867.33)(176.0284, 2836.26)(177.0296, 960.69)(157.0142, 6097.75)(158.0169, 847.93) FindByMolecularFeature C6 H8 O6 3
(5-Phenyl-1,2,4-triazol-3-yl)urea +0.97900003 (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=68.50, db=68.50, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea +0.97900003 + 203.0812 0.97900003 68.5 C15383 (204.0882, 11341.19)(205.0866, 2027.94)(221.1151, 1081.06) FindByMolecularFeature C9 H9 N5 O 3
(5-Phenyl-1,2,4-triazol-3-yl)urea -5.596667 (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=95.52, db=95.52, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea -5.596667 - 249.0854 5.596667 95.52 C15383 (248.0781, 47632.69)(249.0816, 6767.33)(250.0846, 1103.89) FindByMolecularFeature C9 H9 N5 O 3
(6S,9R)-Vomifoliol (6S,9R)-Vomifoliol [ C13 H20 O3, overall=46.36, db=46.36, CAS ID=23526-45-6, KEGG ID=C01760, METLIN ID=65649 ] 23526-45-6 (6S,9R)-Vomifoliol + 246.1251 1.6209999 46.36 C01760 (269.1155, 6233.99)(247.131, 7171.42)(264.1577, 1695.42) FindByMolecularFeature C13 H20 O3 3
(9R,13R)-1a,1b-dihomo-jasmonic acid -9.66 (9R,13R)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, overall=67.59, db=67.59, Lipid ID=LMFA02010010, METLIN ID=36062 ] (9R,13R)-1a,1b-dihomo-jasmonic acid -9.66 - 238.1562 9.66 67.59 (237.1491, 3627.22)(238.1525, 966.7) FindByMolecularFeature C14 H22 O3 3 LMFA02010010
(E)-2-(Methoxycarbonylmethyl)butenedioate -1.3876667 (E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=41.94, db=41.94, KEGG ID=C11515, METLIN ID=69086 ] (E)-2-(Methoxycarbonylmethyl)butenedioate -1.3876667 - 188.0349 1.3876667 41.94 C11515 (187.0259, 7262.68)(169.018, 5380.44) FindByMolecularFeature C7 H8 O6 3
(E)-2-Butenyl-4-methyl-threonine +1.3983332 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=40.48, db=40.48, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +1.3983332 + 187.1218 1.3983332 40.48 C12029 (210.1135, 6225.96)(188.1278, 18409.21)(189.1265, 6324.83) FindByMolecularFeature C9 H17 N O3 3
(E)-2-Butenyl-4-methyl-threonine +1.624 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=45.45, db=45.45, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +1.624 + 187.1213 1.624 45.45 C12029 (188.1285, 11991.9)(189.1261, 3961.62)(205.1553, 2012.4) FindByMolecularFeature C9 H17 N O3 3
(E)-3-methylglutaconic acid +1.3973335 (E)-3-methylglutaconic acid [ C6 H8 O4, overall=44.62, db=44.62, Lipid ID=LMFA01170068, METLIN ID=45911 ] (E)-3-methylglutaconic acid +1.3973335 + 144.0433 1.3973335 44.62 (127.0395, 2516.99)(145.0497, 2759.98)(162.0768, 2898.17)(306.1227, 1238.94)(289.091, 1678.33) FindByMolecularFeature C6 H8 O4 3 LMFA01170068
(R)-2,3-Dihydroxypropane-1-sulfonate -1.1296667 (R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=99.12, db=99.12, KEGG ID=C19675, METLIN ID=73285 ] (R)-2,3-Dihydroxypropane-1-sulfonate -1.1296667 - 156.0092 1.1296667 99.12 C19675 (155.002, 34397.25)(156.0043, 1893.64)(156.9999, 1744.74) FindByMolecularFeature C3 H8 O5 S 3
(R)-Indenestrol A (R)-Indenestrol A [ C18 H18 O2, overall=79.63, db=79.63, CAS ID=115217-03-3, KEGG ID=C14546, METLIN ID=70145 ] 115217-03-3 (R)-Indenestrol A + 288.1116 5.531667 79.63 C14546 (289.1188, 12769.47)(290.1242, 2526.55) FindByMolecularFeature C18 H18 O2 3
(S)-ATPA +3.2523334 (S)-ATPA [ C10 H16 N2 O4, overall=53.59, db=53.59, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA +3.2523334 + 228.112 3.2523334 53.59 C13733 (251.1041, 2114.29)(229.1191, 7491.05)(230.1138, 1820.44) FindByMolecularFeature C10 H16 N2 O4 3
(S)-b-amino-isobutyric acid (S)-b-amino-isobutyric acid [ C4 H9 N O2, overall=47.32, db=47.32, Lipid ID=LMFA01100050, KEGG ID=C03284, METLIN ID=45884 ] (S)-b-amino-isobutyric acid + 103.0637 1.3889999 47.32 C03284 (126.0546, 2861.52)(104.0704, 10826.18) FindByMolecularFeature C4 H9 N O2 3 LMFA01100050
?-Aminobutyryl-lysine ?-Aminobutyryl-lysine [ C10 H21 N3 O3, overall=46.48, db=46.48, CAS ID=22468-02-6, METLIN ID=6403, HMP ID=HMDB01959 ] 22468-02-6 ?-Aminobutyryl-lysine + 231.158 1.393 46.48 (254.147, 7482.89)(232.166, 3755.61) FindByMolecularFeature C10 H21 N3 O3 3 HMDB01959
?-Glutamyl-?-aminopropiononitrile ?-Glutamyl-?-aminopropiononitrile [ C8 H13 N3 O3, overall=85.55, db=85.55, CAS ID=, KEGG ID=C06114, METLIN ID=63620 ] ?-Glutamyl-?-aminopropiononitrile + 199.0963 2.2343333 85.55 C06114 (200.1034, 16801.3)(201.1062, 1976.39) FindByMolecularFeature C8 H13 N3 O3 3
?-PHENYL-gamma-Aminobutyric Acid +1.717 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=86.03, db=86.03, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +1.717 + 179.0951 1.717 86.03 (180.1023, 26653.2)(181.1052, 3436.15) FindByMolecularFeature C10 H13 N O2 3
1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol 1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol [ C15 H23 N O3, overall=68.13, db=68.13, CAS ID=6452-71-7, METLIN ID=34545 ] 6452-71-7 1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol + 265.1681 4.8283334 68.13 (266.1754, 7369.5)(267.1755, 1784.6) FindByMolecularFeature C15 H23 N O3 3
1,2-Bis(chloromethoxy)ethane +0.83933336 1,2-Bis(chloromethoxy)ethane [ C4 H8 Cl2 O2, overall=64.95, db=64.95, CAS ID=13483-18-6, KEGG ID=C19348, METLIN ID=73053 ] 13483-18-6 1,2-Bis(chloromethoxy)ethane +0.83933336 + 157.9895 0.83933336 64.95 C19348 (158.997, 28358.35)(159.999, 1366.72)(160.9895, 1166.27) FindByMolecularFeature C4 H8 Cl2 O2 3
1,3-Butadiene +3.592 1,3-Butadiene [ C4 H6, overall=47.48, db=47.48, CAS ID=106-99-0, KEGG ID=C16450, METLIN ID=71203 ] 106-99-0 1,3-Butadiene +3.592 + 54.0468 3.592 47.48 C16450 (55.0541, 8888.8)(72.0806, 7580.2) FindByMolecularFeature C4 H6 3
1,6-Dimethoxypyrene 1,6-Dimethoxypyrene [ C18 H14 O2, overall=68.37, db=68.37, KEGG ID=C18260, METLIN ID=72104 ] 1,6-Dimethoxypyrene + 262.0994 3.1490002 68.37 C18260 (285.0868, 2251.92)(263.1066, 10344.14)(264.116, 2451.08)(280.1295, 1602.17) FindByMolecularFeature C18 H14 O2 3
1002.3997@3.4493332 1002.3997@3.4493332 - 1002.3997 3.4493332 (1001.3924, 11402.75)(1002.3958, 5241.54)(1003.3984, 1942.45)(1004.4001, 353.03) FindByMolecularFeature 3
1002.5523@8.309999 1002.5523@8.309999 - 1002.5523 8.309999 (1001.5451, 52885.69)(1002.5483, 30119.1)(1003.548, 13630.37)(1004.5475, 5085.66)(1005.552, 1457.34) FindByMolecularFeature 3
1015.2646@0.8899999 1015.2646@0.8899999 - 1015.2646 0.8899999 (1014.2573, 3869.59)(1015.2592, 2563.79)(1016.2562, 3499.61)(1017.2523, 2214.25)(1018.2572, 2410.78) FindByMolecularFeature 3
1017.2516@0.89066666 1017.2516@0.89066666 - 1017.2516 0.89066666 (1016.2443, 2629.5)(1017.2484, 1792.18)(1018.2399, 2409.05) FindByMolecularFeature 3
102.9593@0.83100003 102.9593@0.83100003 - 102.9593 0.83100003 (101.952, 5938.12)(102.9477, 1326.74) FindByMolecularFeature 3
1024.3813@3.4399998 1024.3813@3.4399998 + 1024.3813 3.4399998 (1025.3885, 10183.36)(1026.3926, 5233.94)(1027.3932, 1710.16) FindByMolecularFeature 3
1025.264@0.89199996 1025.264@0.89199996 - 1025.264 0.89199996 (1024.2567, 3539.7)(1025.2505, 1524.87)(1026.2592, 5478.02)(1027.2635, 1946.34)(1028.2566, 6519.83)(1029.2607, 1548.48) FindByMolecularFeature 3
1028.5819@9.230332 1028.5819@9.230332 - 1028.5819 9.230332 (1027.5746, 5979.7)(1028.5789, 4050.66)(1029.5818, 1759.78) FindByMolecularFeature 3
1041.2449@0.891 1041.2449@0.891 - 1041.2449 0.891 (1040.2445, 3629.69)(1041.2412, 1584.66)(1042.2358, 4550.34)(1043.2476, 1645.53)(1044.2349, 5298.43)(1045.2433, 1704.69) FindByMolecularFeature 3
1053.2399@0.88966674 1053.2399@0.88966674 - 1053.2399 0.88966674 (1052.2325, 2172.88)(1053.2228, 1869.51)(1054.2224, 2437.96)(1055.2246, 1200.57)(1056.221, 2543.63) FindByMolecularFeature 3
1057.2292@0.8893333 1057.2292@0.8893333 - 1057.2292 0.8893333 (1056.2219, 2693.61)(1057.2285, 1517.31)(1058.2139, 2423.74)(1059.2234, 1076.68) FindByMolecularFeature 3
1061.2134@0.89166665 1061.2134@0.89166665 - 1061.2134 0.89166665 (1060.216, 3321.11)(1061.2264, 1596.7)(1062.2137, 3308.92)(1063.2275, 1796.63)(1064.2229, 3063.03) FindByMolecularFeature 3
1067.6366@11.6640005 1067.6366@11.6640005 + 1067.6366 11.6640005 (1068.6439, 2761.82)(1069.647, 1821.26) FindByMolecularFeature 3
1073.2283@0.89033335 1073.2283@0.89033335 - 1073.2283 0.89033335 (1072.2211, 2452.41)(1073.2112, 1883.37)(1074.2136, 3032.14)(1075.2101, 2545.66) FindByMolecularFeature 3
1083.2375@0.88966674 1083.2375@0.88966674 - 1083.2375 0.88966674 (1082.2292, 1904.04)(1083.2128, 1904.68)(1084.2274, 2429.27)(1085.2242, 1739.07)(1064.2183, 2675.13)(1065.2222, 2305.79)(1066.2239, 2843.29) FindByMolecularFeature 3
1087.2325@0.889 1087.2325@0.889 - 1087.2325 0.889 (1086.2252, 3565.79)(1087.2238, 2564.71)(1088.2227, 3697.42)(1089.2329, 1914.16)(1090.2191, 3004.02) FindByMolecularFeature 3
1098.2181@0.8896666 1098.2181@0.8896666 - 1098.2181 0.8896666 (1097.2109, 2429.47)(1098.214, 2882.61)(1099.201, 2091.18) FindByMolecularFeature 3
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.3903337 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=96.35, db=96.35, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -6.3903337 - 320.1979 6.3903337 96.35 C09685 (319.1906, 50223.22)(320.1939, 11545.52)(321.1962, 1772.04) FindByMolecularFeature C19 H28 O4 3
11,12-dihydroxy stearic acid 11,12-dihydroxy stearic acid [ C18 H36 O4, overall=81.15, db=81.15, Lipid ID=LMFA01050093, METLIN ID=35470 ] 11,12-dihydroxy stearic acid + 316.2621 10.646334 81.15 (339.2514, 12421.35)(340.2554, 2728.54)(317.2687, 4135.07)(318.2713, 1221.79)(334.2937, 1121.69) FindByMolecularFeature C18 H36 O4 3 LMFA01050093
1109.0171@5.1150002 1109.0171@5.1150002 - 1109.0171 5.1150002 (1108.0098, 4957.57)(1109.0142, 1499.15)(1110.0151, 782.1) FindByMolecularFeature 3
111.9055@0.889 111.9055@0.889 - 111.9055 0.889 (282.8233, 5490.93)(110.8989, 4828.54) FindByMolecularFeature 3
1111.2166@0.8896666 1111.2166@0.8896666 - 1111.2166 0.8896666 (1110.2094, 1842.02)(1111.2289, 1340.1)(1112.203, 2158.17)(1113.212, 1189.81)(1114.1978, 2318.25) FindByMolecularFeature 3
1123.1976@0.889 1123.1976@0.889 - 1123.1976 0.889 (1122.1903, 2238.39)(1123.1838, 2026.14)(1124.1836, 2304.21)(1125.1879, 1662.6) FindByMolecularFeature 3
1138.0428@1.7529999 1138.0428@1.7529999 - 1138.0428 1.7529999 (1137.0356, 8171.1)(1138.04, 2603.71)(1139.0372, 980.64) FindByMolecularFeature 3
1147.1917@0.8896666 1147.1917@0.8896666 - 1147.1917 0.8896666 (1146.1844, 2328.8)(1147.1821, 1641.49)(1148.1993, 2375.94)(1149.1913, 1744.76)(1150.1871, 2718.7)(1128.1696, 1826.46)(1129.1735, 1732.36) FindByMolecularFeature 3
1151.191@0.889 1151.191@0.889 - 1151.191 0.889 (1150.1794, 2560.06)(1151.1763, 2521.78)(1152.1757, 2932.97)(1153.175, 2117.3)(1154.167, 3417.64)(1132.1782, 2277.37) FindByMolecularFeature 3
1156.1793@0.891 1156.1793@0.891 - 1156.1793 0.891 (1155.172, 3058.81)(1156.1746, 2915.49)(1157.1716, 2260.69) FindByMolecularFeature 3
1161.1696@0.8886666 1161.1696@0.8886666 - 1161.1696 0.8886666 (1160.1622, 3054.49)(1161.1697, 2211.73)(1162.1558, 3494.55)(1163.169, 1931.64)(1164.1527, 2856.07) FindByMolecularFeature 3
1162.175@0.89066666 1162.175@0.89066666 - 1162.175 0.89066666 (1161.1678, 2618.48)(1162.1592, 3208.12)(1163.1613, 2606.93)(1143.158, 1118.57) FindByMolecularFeature 3
1169.1613@0.89033335 1169.1613@0.89033335 - 1169.1613 0.89033335 (1168.1539, 2017.6)(1169.1506, 1662.48)(1170.1527, 2104.34) FindByMolecularFeature 3
1172.1548@0.8893333 1172.1548@0.8893333 - 1172.1548 0.8893333 (1171.152, 2442.61)(1172.1398, 2216.19)(1173.1494, 1698.61) FindByMolecularFeature 3
1182.6349@6.9396667 1182.6349@6.9396667 - 1182.6349 6.9396667 (1181.6283, 6755.26)(1182.6321, 4884.5)(1183.6436, 11469.23)(1184.6478, 8340.65)(1185.6564, 6559.61) FindByMolecularFeature 3
1186.6678@6.9440002 1186.6678@6.9440002 - 1186.6678 6.9440002 (1185.6605, 38519.11)(1186.6635, 29608.37) FindByMolecularFeature 3
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. [ C29 H46 O5, overall=77.16, db=77.16, Lipid ID=LMST01031102, METLIN ID=84052 ] 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one. + 491.3601 6.6736665 77.16 (492.3674, 6185.4)(493.3716, 2027.4) FindByMolecularFeature C29 H46 O5 3 LMST01031102
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one [ C30 H48 O5, overall=70.27, db=70.27, Lipid ID=LMST01031103, METLIN ID=84053 ] 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one - 488.3483 9.891 70.27 (487.341, 4598.32)(488.3436, 1412.66) FindByMolecularFeature C30 H48 O5 3 LMST01031103
1206.6256@6.9313335 1206.6256@6.9313335 - 1206.6256 6.9313335 (1205.6183, 5129.66)(1206.6216, 3207.63)(1207.6243, 2061.97)(1208.6259, 1082.27) FindByMolecularFeature 3
1214.8245@10.587333 1214.8245@10.587333 - 1214.8245 10.587333 (1213.8173, 3583.24)(1214.8217, 2896.95)(1215.8193, 1363.73) FindByMolecularFeature 3
1214.8248@10.611333 1214.8248@10.611333 + 1214.8248 10.611333 (1237.8154, 3288.41)(1238.82, 2661.65)(1239.8188, 1306.31)(1215.8325, 3448.16)(1216.8326, 2778.26) FindByMolecularFeature 3
1218.8267@10.599334 1218.8267@10.599334 - 1218.8267 10.599334 (1217.8195, 5871.87)(1218.822, 4717.63) FindByMolecularFeature 3
1222.676@6.104666 1222.676@6.104666 - 1222.676 6.104666 (1221.6688, 5734.99)(1222.6732, 2820.16)(1223.6759, 1573.8) FindByMolecularFeature 3
1222.6771@6.0603333 1222.6771@6.0603333 - 1222.6771 6.0603333 (1221.6696, 3020.61)(1222.6711, 1725.99)(1223.6814, 1069.18) FindByMolecularFeature 3
1230.7961@10.587333 1230.7961@10.587333 - 1230.7961 10.587333 (1229.789, 2724.88)(1230.793, 1812.7)(1231.7928, 2217.98)(1232.7917, 1516.19)(1233.7903, 1408.61) FindByMolecularFeature 3
1234.5404@6.955 1234.5404@6.955 - 1234.5404 6.955 (1233.5331, 9267.56)(1234.5358, 7174.32)(1235.5449, 7580.9)(1236.5498, 4759.13) FindByMolecularFeature 3
1238.57@9.131667 1238.57@9.131667 + 1238.57 9.131667 (1261.5627, 1447.9)(1239.5798, 12553.59)(1240.5819, 9520.19)(1241.5833, 6019.53)(1242.5859, 2802.24) FindByMolecularFeature 3
1256.5214@6.956333 1256.5214@6.956333 - 1256.5214 6.956333 (1255.5144, 5025.94)(1256.5183, 4208.29)(1257.5219, 2623.39)(1258.5278, 956.95) FindByMolecularFeature 3
12-keto-10,11,14,15-tetrahydro-LTB4 12-keto-10,11,14,15-tetrahydro-LTB4 [ C20 H34 O4, overall=79.87, db=79.87, Lipid ID=LMFA03020004, METLIN ID=36238 ] 12-keto-10,11,14,15-tetrahydro-LTB4 + 360.2281 9.717999 79.87 (361.2353, 31062.75)(362.2403, 7405.95) FindByMolecularFeature C20 H34 O4 3 LMFA03020004
12-oxo-10Z-octadecenoic acid +10.398666 12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=77.26, db=77.26, METLIN ID=35813 ] 12-oxo-10Z-octadecenoic acid +10.398666 + 296.2354 10.398666 77.26 (297.2428, 23233.45)(298.2463, 6114.34) FindByMolecularFeature C18 H32 O3 3
12-oxo-10Z-octadecenoic acid +10.480332 12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=78.39, db=78.39, METLIN ID=35813 ] 12-oxo-10Z-octadecenoic acid +10.480332 + 296.2356 10.480332 78.39 (279.2325, 1022.6)(297.2429, 28891.44)(298.2464, 7377.1) FindByMolecularFeature C18 H32 O3 3
13,14-epoxy Fluprostenol Isopropyl Ester -8.229667 13,14-epoxy Fluprostenol Isopropyl Ester [ C26 H35 F3 O7, overall=94.73, db=94.73, METLIN ID=45588 ] 13,14-epoxy Fluprostenol Isopropyl Ester -8.229667 - 516.2339 8.229667 94.73 (515.2266, 16447.95)(516.2306, 5561.25)(517.2325, 1329.13) FindByMolecularFeature C26 H35 F3 O7 3
1305.8134@10.588 1305.8134@10.588 - 1305.8134 10.588 (1304.8062, 1333.27)(1305.8104, 1169.58)(1306.8124, 878.27) FindByMolecularFeature 3
137.9567@0.76533335 137.9567@0.76533335 - 137.9567 0.76533335 (334.931, 1078.25)(136.949, 3930.56)(182.9544, 2659.37) FindByMolecularFeature 3
13-Deoxytedanolide -9.167667 13-Deoxytedanolide [ C32 H50 O10, overall=96.77, db=96.77, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide -9.167667 - 594.3401 9.167667 96.77 C16861 (593.3328, 8195.93)(594.3358, 3222.16)(595.34, 710.89) FindByMolecularFeature C32 H50 O10 3
13Z-octadecenoic acid -13.301999 13Z-octadecenoic acid [ C18 H34 O2, overall=68.67, db=68.67, Lipid ID=LMFA01030290, METLIN ID=34954 ] 13Z-octadecenoic acid -13.301999 - 282.2552 13.301999 68.67 (281.2479, 3468.61)(282.251, 1046.86)(327.254, 739.54) FindByMolecularFeature C18 H34 O2 3 LMFA01030290
15(R)-17-phenyl trinor PGF2? isopropyl ester 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=65.45, db=65.45, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester + 430.2712 6.763334 65.45 (413.2671, 1251.88)(431.2785, 9897.54)(432.2823, 4139.74) FindByMolecularFeature C26 H38 O5 3
15(R)-17-phenyl trinor PGF2? isopropyl ester -7.763334 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=71.06, db=71.06, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester -7.763334 - 430.2681 7.763334 71.06 (905.5352, 3103.93)(906.5377, 1643.98)(907.5357, 773.75)(429.2606, 1089.75)(475.2663, 16616.53)(476.27, 4534.54)(477.2789, 1151.16) FindByMolecularFeature C26 H38 O5 3
153.8906@0.894 153.8906@0.894 - 153.8906 0.894 (352.7805, 5883.73)(152.8836, 19480.28) FindByMolecularFeature 3
161.9843@0.82666665 161.9843@0.82666665 - 161.9843 0.82666665 (160.9771, 18665.57)(161.9811, 1056.09)(162.9829, 22631.26)(163.9865, 666.79) FindByMolecularFeature 3
1629.096@10.586 1629.096@10.586 - 1629.096 10.586 (1628.0887, 2599.38)(1629.0944, 2723.91)(1630.096, 1725.03)(1631.0978, 507.38) FindByMolecularFeature 3
1651.0864@10.5876665 1651.0864@10.5876665 - 1651.0864 10.5876665 (1650.081, 1400.71)(1651.0848, 1545.03)(1652.0835, 920.27) FindByMolecularFeature 3
17-hydroxyandrostane-3-glucuronide -10.588 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=49.96, db=49.96, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -10.588 - 532.2874 10.588 49.96 C03033 (531.2804, 1768.98)(532.2808, 959.59)(513.2694, 2864.19)(514.2723, 1023.66)(515.2686, 1060.66) FindByMolecularFeature C25 H40 O8 3 HMDB10359
18-hydroxy-9S,10R-epoxy-stearic acid 18-hydroxy-9S,10R-epoxy-stearic acid [ C18 H34 O4, overall=94.07, db=94.07, Lipid ID=LMFA02000004, METLIN ID=36011 ] 18-hydroxy-9S,10R-epoxy-stearic acid + 336.2281 10.126666 94.07 (337.2354, 17581.36)(338.2392, 3310.57)(339.2465, 791.32) FindByMolecularFeature C18 H34 O4 3 LMFA02000004
199.9681@0.8373334 199.9681@0.8373334 + 199.9681 0.8373334 (200.9746, 10189.18)(201.9777, 2985.05)(202.9724, 3209.62) FindByMolecularFeature 3
19-hydroxy-Resolvin E1 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=73.18, db=73.18, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 + 366.2046 6.4916663 73.18 (389.1933, 5363.88)(390.1982, 1228.39)(367.2119, 8067.93)(368.2179, 2072.61)(384.2387, 5126.55)(385.2364, 1822.96) FindByMolecularFeature C20 H30 O6 3 LMFA03070045
19-methyl-heneicosanoic acid 19-methyl-heneicosanoic acid [ C22 H44 O2, overall=83.36, db=83.36, Lipid ID=LMFA01020227, METLIN ID=73673 ] 19-methyl-heneicosanoic acid + 357.3601 12.686333 83.36 (358.3674, 8664.72)(359.3708, 1927.73) FindByMolecularFeature C22 H44 O2 3 LMFA01020227
1-Amino-1-deoxy-scyllo-inositol 4-phosphate 1-Amino-1-deoxy-scyllo-inositol 4-phosphate [ C6 H14 N O8 P, overall=61.55, db=61.55, CAS ID=, KEGG ID=C01283, METLIN ID=64553 ] 1-Amino-1-deoxy-scyllo-inositol 4-phosphate + 259.0463 1.052 61.55 C01283 (260.0542, 8707.26)(261.0577, 1520.73) FindByMolecularFeature C6 H14 N O8 P 3
1-Amino-1-deoxy-scyllo-inositol 4-phosphate +1.0059999 1-Amino-1-deoxy-scyllo-inositol 4-phosphate [ C6 H14 N O8 P, overall=32.64, db=32.64, CAS ID=, KEGG ID=C01283, METLIN ID=64553 ] 1-Amino-1-deoxy-scyllo-inositol 4-phosphate +1.0059999 + 237.0673 1.0059999 32.64 C01283 (260.0551, 6062.03)(255.1054, 2621.97) FindByMolecularFeature C6 H14 N O8 P 3
1-Aminocyclohexanecarboxylic acid +1.7743334 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=65.08, db=65.08, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +1.7743334 + 165.0792 1.7743334 65.08 (166.0848, 20459.57)(167.084, 1349.02)(168.0751, 1772.48) FindByMolecularFeature C7 H13 N O2 3 HMDB02279
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.123 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=71.58, db=71.58, KEGG ID=C04731, METLIN ID=66251 ] 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.123 + 211.0966 4.123 71.58 C04731 (212.1039, 9845.02)(213.1105, 1871.05) FindByMolecularFeature C12 H15 N O 3
1-Nitro-5,6-dihydroxy-dihydronaphthalene +3.904 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=84.25, db=84.25, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene +3.904 + 207.0537 3.904 84.25 C14801 (230.0429, 25165.39)(231.0469, 2600.64)(208.0611, 11233.45) FindByMolecularFeature C10 H9 N O4 3
1-Tridecene-3,5,7,9,11-pentayne 1-Tridecene-3,5,7,9,11-pentayne [ C13 H6, overall=50.65, db=50.65, CAS ID=2060-59-5, KEGG ID=C08464, METLIN ID=66997 ] 2060-59-5 1-Tridecene-3,5,7,9,11-pentayne + 179.0757 6.324 50.65 C08464 (180.0822, 5547.32)(181.0846, 1341.81)(182.082, 4874.15) FindByMolecularFeature C13 H6 3
2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +6.956 2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) [ C19 H23 N O5, overall=76.87, db=76.87, CAS ID=, METLIN ID=44361 ] 2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +6.956 + 345.1583 6.956 76.87 (346.1655, 5417.85)(347.168, 1463.36) FindByMolecularFeature C19 H23 N O5 3
2(?-D-Mannosyl)-D-glycerate 2(?-D-Mannosyl)-D-glycerate [ C9 H16 O9, overall=47.59, db=47.59, CAS ID=, KEGG ID=C11544, METLIN ID=63171 ] 2(?-D-Mannosyl)-D-glycerate + 268.0793 2.7386668 47.59 C11544 (291.0682, 7000.24)(269.0868, 13982.35) FindByMolecularFeature C9 H16 O9 3
2(3H)-Furanone +1.397 2(3H)-Furanone [ C4 H4 O2, overall=47.55, db=47.55, CAS ID=20825-71-2, KEGG ID=C17602, METLIN ID=71807 ] 20825-71-2 2(3H)-Furanone +1.397 + 84.0212 1.397 47.55 C17602 (85.0285, 10347.99)(102.0549, 4531.21) FindByMolecularFeature C4 H4 O2 3
2-(N-morpholino)ethanesulfonic acid -2.066 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=94.72, db=94.72, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid -2.066 - 255.0771 2.066 94.72 (254.0699, 21489.2)(255.073, 2993.18)(256.0684, 1224.76) FindByMolecularFeature C6 H13 N O4 S 3
2-(N-morpholino)ethanesulfonic acid -2.6803334 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=99.57, db=99.57, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid -2.6803334 - 195.0565 2.6803334 99.57 (194.0493, 26152.09)(195.052, 1985.32)(196.0476, 1257.69) FindByMolecularFeature C6 H13 N O4 S 3
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.2276664 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=59.41, db=59.41, KEGG ID=C15061, METLIN ID=70555 ] 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.2276664 + 439.2726 6.2276664 59.41 C15061 (440.2799, 61401.96)(441.2831, 3882.6) FindByMolecularFeature C27 H34 O4 3
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.486 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=71.93, db=71.93, CAS ID=, METLIN ID=44018 ] 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.486 - 552.3103 7.486 71.93 (551.303, 5108.83)(552.3064, 1724.92) FindByMolecularFeature C33 H44 O7 3
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose [ C10 H18 N2 O5, overall=72.75, db=72.75, KEGG ID=C19972, METLIN ID=73461 ] 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose + 246.122 1.0983334 72.75 C19972 (269.1175, 4214.85)(247.1293, 22002.4)(248.1286, 3090.29)(249.1315, 2093.44) FindByMolecularFeature C10 H18 N2 O5 3
2,4-Diamino-6,7-dimethoxyquinazoline +3.991333 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=44.42, db=44.42, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +3.991333 + 220.0974 3.991333 44.42 (243.0861, 4045.45)(238.1324, 2213.21) FindByMolecularFeature C10 H12 N4 O2 3
2,4-Diamino-6-hydroxylaminotoluene +1.382 2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=98.59, db=98.59, KEGG ID=C16399, METLIN ID=71187 ] 2,4-Diamino-6-hydroxylaminotoluene +1.382 + 153.0906 1.382 98.59 C16399 (154.0979, 602498.3)(155.1008, 49407.09)(156.1023, 5677.33) FindByMolecularFeature C7 H11 N3 O 3
2,4-Diaminoanisole 2,4-Diaminoanisole [ C7 H10 N2 O, overall=84.80, db=84.80, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ] 615-05-4 2,4-Diaminoanisole + 155.106 3.1526668 84.8 C19218 (156.1133, 36250.95)(157.1173, 3044.48) FindByMolecularFeature C7 H10 N2 O 3
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +7.7899995 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=39.65, db=39.65, Lipid ID=LMPK12120225, METLIN ID=52029 ] 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone +7.7899995 + 298.1224 7.7899995 39.65 (321.1113, 3614.85)(299.1308, 2439.82)(316.1559, 3576.24) FindByMolecularFeature C18 H18 O4 3 LMPK12120225
2,6-Dihydroxynicotinate 2,6-Dihydroxynicotinate [ C6 H5 N O4, overall=33.80, db=33.80, CAS ID=, KEGG ID=C15523, METLIN ID=63880 ] 2,6-Dihydroxynicotinate + 155.0208 0.9193333 33.8 C15523 (178.0094, 5186.07)(173.0562, 2240.91) FindByMolecularFeature C6 H5 N O4 3
2,6-Dimethoxyphenol +3.6943333 2,6-Dimethoxyphenol [ C8 H10 O3, overall=69.95, db=69.95, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ] 91-10-1 2,6-Dimethoxyphenol +3.6943333 + 154.0627 3.6943333 69.95 C10787 (137.06, 4470.42)(155.07, 9635.71)(156.0717, 1503.11)(326.1623, 1710.58) FindByMolecularFeature C8 H10 O3 3
20?-Dihydroprednisolone 20?-Dihydroprednisolone [ C21 H30 O5, overall=74.78, db=74.78, CAS ID=2299-46-9, METLIN ID=2069 ] 2299-46-9 20?-Dihydroprednisolone + 384.1904 3.8366668 74.78 (385.1977, 8091.79)(386.201, 2375.18) FindByMolecularFeature C21 H30 O5 3
210.1029@3.6006668 210.1029@3.6006668 + 210.1029 3.6006668 (211.1102, 10444.88)(212.1133, 1453.44)(213.0999, 7591.03) FindByMolecularFeature 3
24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol [ C23 H38 O2, overall=77.74, db=77.74, Lipid ID=LMST04060013, METLIN ID=84913 ] 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol - 346.2861 10.59 77.74 (345.279, 6560.56)(346.2827, 1962.47)(327.2668, 1298.51) FindByMolecularFeature C23 H38 O2 3 LMST04060013
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=57.81, db=57.81, Lipid ID=LMST01031079, METLIN ID=84029 ] 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol + 528.325 12.375333 57.81 (529.3336, 7525.39)(530.3373, 1846.05) FindByMolecularFeature C28 H48 O9 3 LMST01031079
26,27-bisnor-22-dehydro-cholesterol 26,27-bisnor-22-dehydro-cholesterol [ C25 H40 O, overall=80.36, db=80.36, Lipid ID=LMST01010287, METLIN ID=83889 ] 26,27-bisnor-22-dehydro-cholesterol + 378.2881 8.632 80.36 (379.2966, 5367.87)(380.2987, 1412.86) FindByMolecularFeature C25 H40 O 3 LMST01010287
296.1739@4.1966667 296.1739@4.1966667 + 296.1739 4.1966667 (297.1812, 8383.9)(298.1824, 2352.17)(299.1715, 10749.61)(300.1749, 2713.91) FindByMolecularFeature 3
2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one [ C25 H40 O3, overall=54.99, db=54.99, KEGG ID=C15422, METLIN ID=70891 ] 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one + 388.2969 12.832667 54.99 C15422 (389.3042, 3192.39)(390.31, 1953.33) FindByMolecularFeature C25 H40 O3 3
2-amino-14,16-dimethyloctadecan-3-ol 2-amino-14,16-dimethyloctadecan-3-ol [ C20 H43 N O, overall=58.60, db=58.60, Lipid ID=LMSP01080031, METLIN ID=53931 ] 2-amino-14,16-dimethyloctadecan-3-ol + 335.3186 12.502 58.6 (336.3259, 4764.06)(337.3274, 1558.16) FindByMolecularFeature C20 H43 N O 3 LMSP01080031
2-Amino-2-deoxyisochorismate +3.3806667 2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=45.46, db=45.46, KEGG ID=C18054, METLIN ID=72009 ] 2-Amino-2-deoxyisochorismate +3.3806667 + 225.0646 3.3806667 45.46 C18054 (248.0522, 2106.41)(226.0717, 6810.51) FindByMolecularFeature C10 H11 N O5 3
2-amino-4'-hydroxy-Propiophenone +3.3716667 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=76.54, db=76.54, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +3.3716667 + 182.1061 3.3716667 76.54 (183.1133, 11261.55)(184.11, 1434.43) FindByMolecularFeature C9 H11 N O2 3
2-Amino-5-oxohexanoate -1.6156667 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=69.24, db=69.24, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate -1.6156667 - 145.0733 1.6156667 69.24 C05825 (289.138, 630.84)(144.0667, 2768.86)(204.087, 7325.34)(205.0875, 958.46) FindByMolecularFeature C6 H11 N O3 3
2-amino-8-oxo-9,10-epoxy-decanoic acid 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=45.30, db=45.30, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid + 215.1159 1.2993335 45.3 C12027 (216.1206, 4001.3)(233.1503, 14190.6) FindByMolecularFeature C10 H17 N O4 3
2-Chloro-3-oxoadipate -0.9786667 2-Chloro-3-oxoadipate [ C6 H7 Cl O5, overall=43.77, db=43.77, KEGG ID=C12836, METLIN ID=69493 ] 2-Chloro-3-oxoadipate -0.9786667 - 193.9993 0.9786667 43.77 C12836 (192.992, 1534.44)(238.9973, 2226.22) FindByMolecularFeature C6 H7 Cl O5 3
2-Dehydro-3-deoxy-L-rhamnonate -1.2393333 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=53.45, db=53.45, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate -1.2393333 - 162.0525 1.2393333 53.45 C03979 (323.0975, 5056.65)(324.0987, 1258.42)(369.1008, 930.51)(161.0454, 1912.8)(221.0667, 2076.24) FindByMolecularFeature C6 H10 O5 3
2-Deoxy-scyllo-inosamine 2-Deoxy-scyllo-inosamine [ C6 H13 N O4, overall=84.84, db=84.84, CAS ID=72075-06-0, KEGG ID=C17580, METLIN ID=71789 ] 72075-06-0 2-Deoxy-scyllo-inosamine + 163.0849 0.9303333 84.84 C17580 (186.074, 10976.54)(187.0765, 1219.78)(349.1596, 11202.45)(350.1568, 2975.1)(164.092, 22686.76)(165.0947, 2170.36) FindByMolecularFeature C6 H13 N O4 3
2'-Deoxyuridine -2.5096667 2'-Deoxyuridine [ C9 H12 N2 O5, overall=47.53, db=47.53, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine -2.5096667 - 228.0744 2.5096667 47.53 C00526 (227.0672, 5280.33)(273.0723, 3544.29) FindByMolecularFeature C9 H12 N2 O5 3
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.0676666 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=84.98, db=84.98, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.0676666 + 184.133 1.0676666 84.98 C10916 (185.1403, 90558.69)(186.1433, 9804.58) FindByMolecularFeature C8 H13 N3 O 3
2-Ethyltoluene 2-Ethyltoluene [ C9 H12, overall=87.40, db=87.40, CAS ID=611-14-3, KEGG ID=C14572, METLIN ID=70167 ] 611-14-3 2-Ethyltoluene + 120.0936 5.194 87.4 C14572 (121.1009, 34679.22)(122.1044, 3615.59) FindByMolecularFeature C9 H12 3
2-Formyloxymethylclavam 2-Formyloxymethylclavam [ C7 H9 N O4, overall=47.55, db=47.55, KEGG ID=C17356, METLIN ID=71630 ] 2-Formyloxymethylclavam - 171.0539 1.3856667 47.55 C17356 (341.1064, 1485.34)(387.1074, 1261.35)(170.0468, 1058.05)(230.0669, 3478.26)(216.0522, 2536.78) FindByMolecularFeature C7 H9 N O4 3
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.0816666 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=80.88, db=80.88, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +1.0816666 + 174.0536 1.0816666 80.88 (197.0426, 7050.34)(192.0875, 17337.13)(193.0896, 1780.02)(349.1113, 5910.45) FindByMolecularFeature C7 H10 O5 3 LMFA01050242
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.6303333 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=56.15, db=56.15, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.6303333 - 174.0529 1.6303333 56.15 (393.1017, 621.74)(173.0456, 3872.9)(174.0503, 1162.61)(233.0672, 1054.26) FindByMolecularFeature C7 H10 O5 3 LMFA01050242
2-Hexynoic acid, 6-hydroxy- +0.92766666 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.28, db=47.28, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +0.92766666 + 128.0476 0.92766666 47.28 (129.0553, 8862.41)(146.0814, 224729.72) FindByMolecularFeature C6 H8 O3 3 LMFA01050273
2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +3.2593334 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ C14 H20 N2 O3, overall=71.03, db=71.03, 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]- +3.2593334 + 264.1478 3.2593334 71.03 (265.1548, 28321.17)(266.1555, 6478.07) FindByMolecularFeature C14 H20 N2 O3 3
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate [ C7 H6 O6, overall=40.85, db=40.85, KEGG ID=C05375, METLIN ID=66315 ] 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate - 186.0151 0.963 40.85 C05375 (185.0086, 884.09)(245.0291, 16929.55)(231.0132, 8247.35) FindByMolecularFeature C7 H6 O6 3
2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=79.07, db=79.07, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone + 388.1164 6.69 79.07 (411.1056, 3000.63)(389.1244, 3017.59)(406.15, 5886.24)(407.1543, 1486.15) FindByMolecularFeature C20 H20 O8 3 LMPK12111611
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.6163334 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=46.34, db=46.34, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.6163334 - 228.0635 1.6163334 46.34 C06581 (227.058, 2248.29)(287.0767, 2612.24)(273.0643, 1297.45) FindByMolecularFeature C10 H12 O6 3
2-hydroxy-4- (methylthio) butyric acid 2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=97.12, db=97.12, CAS ID=4857-44-7, METLIN ID=44706 ] 4857-44-7 2-hydroxy-4- (methylthio) butyric acid + 150.0356 2.1656666 97.12 (133.0318, 5486.4)(173.0243, 2421.81)(151.0429, 22172.35)(152.0456, 1652.06)(153.0409, 1310.97) FindByMolecularFeature C5 H10 O3 S 3
2-hydroxy-decanedioic acid 2-hydroxy-decanedioic acid [ C10 H18 O5, overall=43.61, db=43.61, Lipid ID=LMFA01170076, METLIN ID=74931, HMP ID=HMDB00424 ] 2-hydroxy-decanedioic acid + 218.1158 5.623333 43.61 (241.1056, 3085.69)(219.1251, 1443.52)(236.1494, 2612.32) FindByMolecularFeature C10 H18 O5 3 HMDB00424 LMFA01170076
2-Hydroxyethinylestradiol 2-Hydroxyethinylestradiol [ C20 H24 O3, overall=55.55, db=55.55, CAS ID=50394-89-3, METLIN ID=1160 ] 50394-89-3 2-Hydroxyethinylestradiol + 334.1531 4.4476666 55.55 (335.1603, 7317.22)(336.1662, 2884.7) FindByMolecularFeature C20 H24 O3 3
2-Hydroxyethinylestradiol +5.0263333 2-Hydroxyethinylestradiol [ C20 H24 O3, overall=78.92, db=78.92, CAS ID=50394-89-3, METLIN ID=1160 ] 50394-89-3 2-Hydroxyethinylestradiol +5.0263333 + 334.1534 5.0263333 78.92 (335.1607, 7644.03)(336.1647, 1943.44) FindByMolecularFeature C20 H24 O3 3
2-Indanone oxime 2-Indanone oxime [ C9 H9 N O, overall=94.75, db=94.75, CAS ID=3349-63-1, KEGG ID=C14639, METLIN ID=70226 ] 3349-63-1 2-Indanone oxime + 147.0687 6.2783337 94.75 C14639 (148.076, 62231.82)(149.0795, 6934.07)(150.0912, 1147.05) FindByMolecularFeature C9 H9 N O 3
2-methyl-dodecanedioic acid 2-methyl-dodecanedioic acid [ C13 H24 O4, overall=77.76, db=77.76, Lipid ID=LMFA01170010, METLIN ID=74902 ] 2-methyl-dodecanedioic acid - 244.167 8.854 77.76 (243.1597, 3349.01)(244.1636, 679.58) FindByMolecularFeature C13 H24 O4 3 LMFA01170010
2-methyl-undecanoic acid 2-methyl-undecanoic acid [ C12 H24 O2, overall=81.83, db=81.83, Lipid ID=LMFA01020053, CAS ID=24323-25-9, KEGG ID=, METLIN ID=4335 ] 24323-25-9 2-methyl-undecanoic acid - 200.1772 12.079999 81.83 (199.1699, 12434.55)(200.1736, 2166.54) FindByMolecularFeature C12 H24 O2 3 LMFA01020053
2-O-a-L-Fucopyranosyl-galactose 2-O-a-L-Fucopyranosyl-galactose [ C12 H22 O10, overall=78.50, db=78.50, CAS ID=24656-24-4, METLIN ID=58476, HMP ID=HMDB06590 ] 24656-24-4 2-O-a-L-Fucopyranosyl-galactose + 326.1213 1.154 78.5 (349.1106, 26269.54)(350.1159, 4332.96)(344.1546, 4667.3)(345.1635, 1085.37) FindByMolecularFeature C12 H22 O10 3 HMDB06590
2R-aminoheptanoic acid +1.54 2R-aminoheptanoic acid [ C7 H15 N O2, overall=87.23, db=87.23, METLIN ID=35932 ] 2R-aminoheptanoic acid +1.54 + 145.1104 1.54 87.23 (146.1177, 40799.84)(147.1207, 3804.56) FindByMolecularFeature C7 H15 N O2 3
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +10.608666 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=83.89, db=83.89, KEGG ID=C14915, METLIN ID=70417 ] 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +10.608666 + 338.2609 10.608666 83.89 C14915 (339.2682, 17062.0)(340.2711, 5881.87)(341.2707, 1443.67) FindByMolecularFeature C24 H34 O 3
3,5-dichlorosalicylic acid 3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=52.10, db=52.10, CAS ID=320-72-9, METLIN ID=34508 ] 320-72-9 3,5-dichlorosalicylic acid + 240.9929 0.83733326 52.1 (223.9896, 57426.86)(224.9909, 18976.86)(225.9878, 18183.83)(242.0013, 9192.59)(243.0007, 3503.06)(243.9967, 3644.61) FindByMolecularFeature C7 H4 Cl2 O3 3
3,6-Dideoxy-L-galactose 3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=68.70, db=68.70, KEGG ID=C03348, METLIN ID=65959 ] 3,6-Dideoxy-L-galactose + 165.1002 0.9323333 68.7 C03348 (166.1075, 14766.09)(167.1152, 1780.6) FindByMolecularFeature C6 H12 O4 3
3,7,12-Trioxochola-1,4-dien-24-oic Acid 3,7,12-Trioxochola-1,4-dien-24-oic Acid [ C24 H30 O5, overall=64.30, db=64.30, Lipid ID=LMST04010365, METLIN ID=84672 ] 3,7,12-Trioxochola-1,4-dien-24-oic Acid + 398.2096 12.734001 64.3 (399.2149, 4679.18)(400.2194, 1701.43) FindByMolecularFeature C24 H30 O5 3 LMST04010365
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=81.49, db=81.49, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid + 390.277 6.7293334 81.49 C11637 (373.2729, 4309.64)(391.2843, 30751.06)(392.2869, 8566.02)(408.3105, 6469.41) FindByMolecularFeature C24 H38 O4 3
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.127 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=85.27, db=85.27, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +14.127 + 412.2589 14.127 85.27 C11637 (413.2662, 11968.46)(414.2694, 3384.06)(415.2746, 1514.7) FindByMolecularFeature C24 H38 O4 3
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.414666 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=81.37, db=81.37, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid +10.414666 + 392.2923 10.414666 81.37 (415.2815, 6898.19)(416.2842, 1883.36)(807.5732, 2532.89)(410.3261, 4129.63) FindByMolecularFeature C24 H40 O4 3
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.414333 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.07, db=99.07, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.414333 + 406.2724 8.414333 99.07 (429.2613, 29717.71)(430.2649, 8326.51)(431.2683, 1878.06)(424.3063, 230832.84)(425.309, 64057.33)(426.3119, 11157.95)(427.3135, 1241.67) FindByMolecularFeature C24 H38 O5 3
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.418333 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=99.31, db=99.31, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.418333 + 423.2991 8.418333 99.31 (424.3063, 299012.34)(425.3094, 80718.54)(426.3119, 14072.53)(427.3135, 1457.64) FindByMolecularFeature C24 H38 O5 3
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.1183333 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=73.46, db=73.46, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.1183333 - 406.2706 7.1183333 73.46 (405.2633, 4012.03)(406.2664, 1237.99)(451.2689, 1544.02) FindByMolecularFeature C24 H38 O5 3
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.404667 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=87.09, db=87.09, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.404667 - 452.2754 8.404667 87.09 (451.2681, 25518.38)(452.2718, 6722.21)(453.2775, 2022.59) FindByMolecularFeature C24 H38 O5 3
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -9.009 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=75.05, db=75.05, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -9.009 - 406.2703 9.009 75.05 (405.2631, 21686.78)(406.2669, 6352.84)(451.2678, 2552.1) FindByMolecularFeature C24 H38 O5 3
3?-Acetoxydeoxodihydrogedunin 3?-Acetoxydeoxodihydrogedunin [ C30 H40 O8, overall=70.41, db=70.41, CAS ID=, METLIN ID=43759 ] 3?-Acetoxydeoxodihydrogedunin - 588.2929 8.704667 70.41 (587.2856, 4505.18)(588.2883, 1814.14)(589.2986, 1073.61) FindByMolecularFeature C30 H40 O8 3
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=76.34, db=76.34, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid + 388.2613 7.8733335 76.34 (371.2577, 3991.39)(389.2686, 26120.8)(390.2739, 6464.66)(391.2816, 2725.24) FindByMolecularFeature C24 H36 O4 3
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +7.488333 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=77.63, db=77.63, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +7.488333 + 388.2615 7.488333 77.63 (371.2578, 12056.03)(372.2614, 3589.11)(389.2691, 13020.05)(390.2721, 4088.87) FindByMolecularFeature C24 H36 O4 3
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +8.414666 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=98.43, db=98.43, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +8.414666 + 388.2615 8.414666 98.43 (371.2585, 20714.23)(372.2616, 5145.45)(373.2625, 1306.47)(389.2687, 29302.18)(390.2721, 8521.33)(391.2747, 1692.27) FindByMolecularFeature C24 H36 O4 3
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=82.74, db=82.74, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid + 390.277 7.2393336 82.74 (373.274, 19909.13)(374.2767, 5338.5)(391.2837, 6306.11)(392.2861, 2253.64) FindByMolecularFeature C24 H36 O3 3
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.197333 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.29, db=98.29, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +7.197333 + 372.2664 7.197333 98.29 (355.2631, 7358.51)(356.2672, 2224.37)(373.2737, 23656.27)(374.2773, 6349.5)(375.2789, 1470.94) FindByMolecularFeature C24 H36 O3 3
332.1734@4.818333 332.1734@4.818333 + 332.1734 4.818333 (333.1807, 3592.49)(334.183, 1848.04)(335.17, 1638.21) FindByMolecularFeature 3
339.9448@0.83833337 339.9448@0.83833337 + 339.9448 0.83833337 (340.9521, 11689.13)(341.9529, 4424.48)(342.9504, 5362.77) FindByMolecularFeature 3
354.2409@10.615334 354.2409@10.615334 + 354.2409 10.615334 (355.252, 4259.27)(356.2593, 1928.19) FindByMolecularFeature 3
3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid +6.3320003 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid [ C29 H48 O7, overall=47.83, db=47.83, Lipid ID=LMST04080001, METLIN ID=84919 ] 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid +6.3320003 + 513.2913 6.3320003 47.83 (531.3256, 58242.26)(532.3286, 11640.83)(1044.6115, 2180.56) FindByMolecularFeature C29 H48 O7 3 LMST04080001
3-Aminopropanesulphonic Acid 3-Aminopropanesulphonic Acid [ C3 H9 N O3 S, overall=43.35, db=43.35, CAS ID=3687-18-1, KEGG ID=C03349, METLIN ID=43475 ] 3687-18-1 3-Aminopropanesulphonic Acid - 116.0286 1.3866667 43.35 C03349 (231.0539, 976.78)(277.0525, 2210.92)(115.0215, 2195.68) FindByMolecularFeature C3 H9 N O3 S 3
3-Aza-A-homocholest-4a-en-4-one 3-Aza-A-homocholest-4a-en-4-one [ C27 H45 N O, overall=82.34, db=82.34, KEGG ID=C15251, METLIN ID=70728 ] 3-Aza-A-homocholest-4a-en-4-one + 399.3503 8.565333 82.34 C15251 (400.3576, 10418.27)(401.3608, 3140.67) FindByMolecularFeature C27 H45 N O 3
3-Buten-1-amine +1.038 3-Buten-1-amine [ C4 H9 N, overall=87.81, db=87.81, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +1.038 + 71.0735 1.038 87.81 C12244 (72.0808, 85887.45)(73.0841, 3544.27) FindByMolecularFeature C4 H9 N 3
3-Deazaneplanocin A +1.294 3-Deazaneplanocin A [ C12 H14 N4 O3, overall=83.07, db=83.07, CAS ID=102052-95-9, METLIN ID=64841 ] 102052-95-9 3-Deazaneplanocin A +1.294 + 279.1322 1.294 83.07 (262.1306, 861.47)(280.1395, 20667.41)(281.1432, 2985.72) FindByMolecularFeature C12 H14 N4 O3 3
3-Dimethylallyl-4-hydroxymandelic acid 3-Dimethylallyl-4-hydroxymandelic acid [ C13 H16 O4, overall=45.43, db=45.43, CAS ID=, KEGG ID=C12457, METLIN ID=64596 ] 3-Dimethylallyl-4-hydroxymandelic acid + 236.1057 7.1056666 45.43 C12457 (259.0948, 9110.7)(254.1399, 7815.6)(255.1528, 1536.47) FindByMolecularFeature C13 H16 O4 3
3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one 3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one [ C19 H22 O2, overall=72.01, db=72.01, KEGG ID=C15308, METLIN ID=70781 ] 3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one + 304.146 4.7026668 72.01 C15308 (305.1533, 21347.33)(306.1569, 3912.94)(307.1566, 1920.4) FindByMolecularFeature C19 H22 O2 3
3-Hydroxy-2-methyl-1H-quinolin-4-one 3-Hydroxy-2-methyl-1H-quinolin-4-one [ C10 H9 N O2, overall=82.35, db=82.35, KEGG ID=C11504, METLIN ID=69079 ] 3-Hydroxy-2-methyl-1H-quinolin-4-one + 175.0641 6.454333 82.35 C11504 (198.0535, 3275.68)(176.0713, 32878.07)(177.0755, 3821.94) FindByMolecularFeature C10 H9 N O2 3
3-hydroxy-dodecanedioic acid 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=66.90, db=66.90, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid + 268.1296 6.4236665 66.9 (269.1369, 11453.61)(270.1424, 2218.08) FindByMolecularFeature C12 H22 O5 3 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +6.2046666 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=62.31, db=62.31, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +6.2046666 + 246.1476 6.2046666 62.31 (229.1447, 2559.63)(230.1414, 1133.84)(269.1367, 7121.8)(270.1417, 1668.14)(247.1544, 2244.76) FindByMolecularFeature C12 H22 O5 3 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid -6.1946664 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=79.82, db=79.82, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid -6.1946664 - 246.1465 6.1946664 79.82 (245.1392, 4771.6)(246.1427, 882.66) FindByMolecularFeature C12 H22 O5 3 HMDB00413 LMFA01170089
3''-Hydroxy-geranylhydroquinone 3''-Hydroxy-geranylhydroquinone [ C16 H22 O3, overall=70.87, db=70.87, CAS ID=, KEGG ID=C18132, METLIN ID=64007 ] 3''-Hydroxy-geranylhydroquinone + 284.1379 1.3353333 70.87 C18132 (285.1455, 18193.23)(286.147, 4264.59)(287.146, 1474.93) FindByMolecularFeature C16 H22 O3 3
3-Isopropylcatechol +12.210334 3-Isopropylcatechol [ C9 H12 O2, overall=19.16, db=19.16, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol +12.210334 + 152.0855 12.210334 19.16 C01014 (153.0914, 2774.97)(170.1198, 9572.7)(171.1283, 2344.6) FindByMolecularFeature C9 H12 O2 3
3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol [ C20 H24 O2, overall=69.42, db=69.42, KEGG ID=C15063, METLIN ID=70557 ] 3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol + 318.1582 4.218 69.42 C15063 (319.1655, 8493.49)(320.1711, 2462.57) FindByMolecularFeature C20 H24 O2 3
3-Methoxyestra-1,3,5(10),16-tetraene 3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=85.07, db=85.07, KEGG ID=C15107, METLIN ID=70600 ] 3-Methoxyestra-1,3,5(10),16-tetraene + 290.1641 9.224 85.07 C15107 (291.1714, 11280.83)(292.1754, 2229.62) FindByMolecularFeature C19 H24 O 3
3-methyl-adipic acid -4.693333 3-methyl-adipic acid [ C7 H12 O4, overall=86.74, db=86.74, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -4.693333 - 160.0733 4.693333 86.74 (159.066, 29279.65)(160.0695, 2583.7) FindByMolecularFeature C7 H12 O4 3 HMDB00555 LMFA01170095
3-Octanone 3-Octanone [ C8 H16 O, overall=47.07, db=47.07, CAS ID=106-68-3, KEGG ID=C17145, METLIN ID=71588 ] 106-68-3 3-Octanone + 128.12 10.264 47.07 C17145 (111.117, 1674.92)(129.1271, 3244.07) FindByMolecularFeature C8 H16 O 3
3-O-Methylrimiterol 3-O-Methylrimiterol [ C13 H19 N O3, overall=69.09, db=69.09, CAS ID=32459-45-3, METLIN ID=2336 ] 32459-45-3 3-O-Methylrimiterol + 259.1176 1.644 69.09 (260.1248, 50543.04)(261.1292, 6782.87)(262.1297, 7989.83) FindByMolecularFeature C13 H19 N O3 3
3-Oxo-5?-chola-7,11-dien-24-oic Acid 3-Oxo-5?-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=98.91, db=98.91, METLIN ID=42912 ] 3-Oxo-5?-chola-7,11-dien-24-oic Acid + 370.2507 10.0043335 98.91 (353.2443, 10652.92)(354.2472, 2909.05)(355.2448, 1755.41)(371.2587, 242788.31)(372.2618, 65005.7)(373.2649, 9904.55)(388.2827, 1098.01) FindByMolecularFeature C24 H34 O3 3
3-oxo-nonanoic acid +6.9079995 3-oxo-nonanoic acid [ C9 H16 O3, overall=40.08, db=40.08, METLIN ID=35844 ] 3-oxo-nonanoic acid +6.9079995 + 172.1107 6.9079995 40.08 (155.1071, 2994.37)(367.2099, 3873.09)(173.1187, 2391.26)(190.145, 4425.2)(345.226, 1907.34) FindByMolecularFeature C9 H16 O3 3
3-oxo-tridecanoic acid 3-oxo-tridecanoic acid [ C13 H24 O3, overall=82.61, db=82.61, Lipid ID=LMFA01060097, METLIN ID=74735 ] 3-oxo-tridecanoic acid + 250.1535 0.8493333 82.61 (251.1608, 17889.54)(252.1648, 2298.1) FindByMolecularFeature C13 H24 O3 3 LMFA01060097
3-Phenylpropionaldoxim 3-Phenylpropionaldoxim [ C9 H11 N O, overall=66.37, db=66.37, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ] 3-Phenylpropionaldoxim + 149.0841 1.395 66.37 C17236 (321.1597, 1957.63)(150.0915, 16347.7)(151.0956, 3390.97)(167.1179, 2596.5) FindByMolecularFeature C9 H11 N O 3
4-(1-Ethyl-2-phenylbutyl)phenol 4-(1-Ethyl-2-phenylbutyl)phenol [ C18 H22 O, overall=64.05, db=64.05, KEGG ID=C15082, METLIN ID=70575 ] 4-(1-Ethyl-2-phenylbutyl)phenol + 276.1515 4.854666 64.05 C15082 (277.1587, 11598.07)(278.1606, 2792.3) FindByMolecularFeature C18 H22 O 3
4-(2-Aminophenyl)-2,4-dioxobutanoic acid 4-(2-Aminophenyl)-2,4-dioxobutanoic acid [ C10 H9 N O4, overall=85.95, db=85.95, KEGG ID=C01252, METLIN ID=5916, HMP ID=HMDB00978 ] 4-(2-Aminophenyl)-2,4-dioxobutanoic acid - 207.053 4.4806666 85.95 C01252 (206.0457, 16035.09)(207.0497, 1715.46) FindByMolecularFeature C10 H9 N O4 3 HMDB00978
4,4'-dihydroxy-3,5-dimethoxydihydrostilbene 4,4'-dihydroxy-3,5-dimethoxydihydrostilbene [ C16 H18 O4, overall=57.33, db=57.33, Lipid ID=LMPK13090036, KEGG ID=C10256, METLIN ID=53263 ] 4,4'-dihydroxy-3,5-dimethoxydihydrostilbene + 274.1176 1.3063334 57.33 C10256 (257.115, 3000.24)(297.1107, 1670.94)(275.1225, 2614.17)(292.1512, 18560.93)(293.1535, 3347.07) FindByMolecularFeature C16 H18 O4 3 LMPK13090036
4,4'-Methylenebis(2,6-di-tert-butylphenol) 4,4'-Methylenebis(2,6-di-tert-butylphenol) [ C29 H44 O2, overall=90.38, db=90.38, CAS ID=118-82-1, KEGG ID=C14287, METLIN ID=69941 ] 118-82-1 4,4'-Methylenebis(2,6-di-tert-butylphenol) + 446.3146 10.007667 90.38 C14287 (447.3219, 91369.88)(448.3249, 26885.53)(449.3251, 5457.36) FindByMolecularFeature C29 H44 O2 3
4,5-didemethylsimmondsin 4,5-didemethylsimmondsin [ C15 H23 N O8, overall=77.45, db=77.45, CAS ID=135074-86-1, METLIN ID=84952 ] 135074-86-1 4,5-didemethylsimmondsin + 362.1686 1.0156666 77.45 (363.1759, 15133.77)(364.179, 3511.73) FindByMolecularFeature C15 H23 N O8 3
4,7-dioxo-octanoic acid 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=47.62, db=47.62, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid + 172.074 1.6273333 47.62 (190.1074, 4573.13)(362.1804, 2030.61)(345.1626, 2000.08) FindByMolecularFeature C8 H12 O4 3 LMFA01060156
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.5683334 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=69.30, db=69.30, CAS ID=219583-10-5, METLIN ID=3057 ] 219583-10-5 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.5683334 + 480.1823 3.5683334 69.3 (481.1896, 6588.28)(482.1939, 1914.17) FindByMolecularFeature C25 H25 N3 O4 S 3
405.691@0.8936667 405.691@0.8936667 - 405.691 0.8936667 (856.3782, 6080.27)(857.3766, 2779.22)(858.3741, 5232.93)(404.6854, 7822.05) FindByMolecularFeature 3
411.7271@0.8863333 411.7271@0.8863333 - 411.7271 0.8863333 (882.4647, 2333.23)(868.4618, 817.64)(410.7228, 2875.69) FindByMolecularFeature 3
417.672@0.89266664 417.672@0.89266664 - 417.672 0.89266664 (894.3484, 2185.66)(895.3551, 1963.8)(896.3428, 3394.81)(897.339, 2900.61)(898.3401, 3689.98)(880.3489, 2514.11)(881.35, 1730.03)(882.3603, 2677.88)(416.664, 3976.91) FindByMolecularFeature 3
428.7606@5.839 428.7606@5.839 + 428.7606 5.839 (429.7679, 108113.02)(430.771, 13758.68) FindByMolecularFeature 3
437.5056@6.7260003 437.5056@6.7260003 + 437.5056 6.7260003 (455.5399, 11266.1)(893.043, 4356.02)(894.0406, 1353.2) FindByMolecularFeature 3
441.6852@0.8936667 441.6852@0.8936667 - 441.6852 0.8936667 (882.358, 3298.43)(883.3582, 2613.07)(884.3547, 3109.35)(885.36, 1939.7)(886.3599, 2421.34)(440.6785, 20676.58) FindByMolecularFeature 3
442.757@5.602333 442.757@5.602333 + 442.757 5.602333 (443.7649, 10683.96)(444.7683, 1623.33)(886.5211, 4212.41)(887.5222, 1877.16) FindByMolecularFeature 3
442.768@5.884333 442.768@5.884333 + 442.768 5.884333 (443.775, 9628.4)(444.7794, 2351.96) FindByMolecularFeature 3
450.3177@12.812333 450.3177@12.812333 - 450.3177 12.812333 (449.3103, 2209.13)(450.3128, 1360.02) FindByMolecularFeature 3
451.7727@5.5983334 451.7727@5.5983334 + 451.7727 5.5983334 (452.7799, 30762.71)(453.7856, 3931.02) FindByMolecularFeature 3
467.6482@0.89100003 467.6482@0.89100003 - 467.6482 0.89100003 (980.2965, 3313.65)(981.2989, 2310.79)(982.2914, 3740.84)(983.2962, 1772.53)(984.2814, 4893.01)(466.6378, 2052.53) FindByMolecularFeature 3
469.7252@0.887 469.7252@0.887 - 469.7252 0.887 (468.7203, 3142.24)(450.7073, 7880.62) FindByMolecularFeature 3
472.7865@5.999334 472.7865@5.999334 + 472.7865 5.999334 (473.794, 46425.46)(474.7968, 6621.81)(946.579, 15770.33)(947.5815, 7508.27)(948.5849, 2519.88) FindByMolecularFeature 3
486.7938@6.0593333 486.7938@6.0593333 + 486.7938 6.0593333 (487.8011, 6875.0)(488.807, 1583.89) FindByMolecularFeature 3
488.8094@6.329333 488.8094@6.329333 + 488.8094 6.329333 (489.8167, 29558.15)(490.82, 3016.13) FindByMolecularFeature 3
4-Amino-2-nitrotoluene +1.3953333 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=19.38, db=19.38, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +1.3953333 + 152.0559 1.3953333 19.38 C18320 (153.0633, 2087.61)(170.0897, 22211.75)(322.1448, 1996.04) FindByMolecularFeature C7 H8 N2 O2 3
4-Amino-7-chloroquinoline 4-Amino-7-chloroquinoline [ C9 H7 Cl N2, overall=53.69, db=53.69, CAS ID=1198-40-9, METLIN ID=1728 ] 1198-40-9 4-Amino-7-chloroquinoline - 224.0352 8.977666 53.69 (223.028, 2639.62)(224.029, 659.68) FindByMolecularFeature C9 H7 Cl N2 3
4-Aminomethylindole +1.6236668 4-Aminomethylindole [ C9 H9 N2, overall=45.46, db=45.46, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +1.6236668 + 167.0603 1.6236668 45.46 (150.0592, 3399.09)(168.0664, 6261.63)(185.0934, 5093.8)(352.1575, 1884.4) FindByMolecularFeature C9 H9 N2 3
4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate [ C8 H8 O7, overall=63.76, db=63.76, KEGG ID=C18345, METLIN ID=72165 ] 4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate + 216.0249 0.92733335 63.76 C18345 (239.0141, 8933.54)(217.0326, 10557.75)(218.0425, 1630.78) FindByMolecularFeature C8 H8 O7 3
4-Dimethylamino-L-phenylalanine +1.671 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=37.53, db=37.53, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +1.671 + 208.1217 1.671 37.53 C18619 (209.1293, 7644.15)(210.1316, 1731.21)(211.1181, 2354.55) FindByMolecularFeature C11 H16 N2 O2 3
4-Dimethylamino-L-phenylalanine +4.145 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=45.35, db=45.35, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +4.145 + 208.122 4.145 45.35 C18619 (209.1294, 15155.85)(210.1241, 5020.22) FindByMolecularFeature C11 H16 N2 O2 3
4E-Tridecenyl acetate 4E-Tridecenyl acetate [ C15 H28 O2, overall=58.37, db=58.37, Lipid ID=LMFA05000313, METLIN ID=46264 ] 4E-Tridecenyl acetate + 240.2094 11.014667 58.37 (241.2146, 3413.39)(258.2434, 21040.52)(259.2469, 8181.77) FindByMolecularFeature C15 H28 O2 3 LMFA05000313
4-Heptyloxyphenol -9.597 4-Heptyloxyphenol [ C13 H20 O2, overall=85.12, db=85.12, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol -9.597 - 208.146 9.597 85.12 C14236 (207.139, 7206.82)(208.1427, 1221.71) FindByMolecularFeature C13 H20 O2 3
4-hydroxy caproaldehyde 4-hydroxy caproaldehyde [ C6 H12 O2, overall=46.00, db=46.00, Lipid ID=LMFA06000013, METLIN ID=36535 ] 4-hydroxy caproaldehyde + 58.0422 4.992 46 (59.0497, 2612.52)(117.0915, 2811.35) FindByMolecularFeature C6 H12 O2 3 LMFA06000013
4-hydroxy caproaldehyde +8.423 4-hydroxy caproaldehyde [ C6 H12 O2, overall=44.47, db=44.47, Lipid ID=LMFA06000013, METLIN ID=36535 ] 4-hydroxy caproaldehyde +8.423 + 58.0419 8.423 44.47 (59.0491, 2235.77)(117.0917, 3908.79) FindByMolecularFeature C6 H12 O2 3 LMFA06000013
4-hydroxy-2-oxo-Heptanedioic acid -3.1073334 4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, overall=59.55, db=59.55, Lipid ID=LMFA01170052, METLIN ID=74924 ] 4-hydroxy-2-oxo-Heptanedioic acid -3.1073334 - 190.0475 3.1073334 59.55 (189.0402, 6943.14)(190.0404, 1164.68) FindByMolecularFeature C7 H10 O6 3 LMFA01170052
4-Hydroxy-2-quinolone +4.4979997 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=85.98, db=85.98, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +4.4979997 + 161.0481 4.4979997 85.98 C16716 (162.0554, 33279.74)(163.0585, 2909.11) FindByMolecularFeature C9 H7 N O2 3
4-Hydroxycinnamic acid +1.4 4-Hydroxycinnamic acid [ C9 H8 O3, overall=57.27, db=57.27, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ] 7400-08-0 4-Hydroxycinnamic acid +1.4 + 164.0485 1.4 57.27 C00811 (351.0873, 3552.6)(182.0822, 33505.47)(183.0831, 7572.58) FindByMolecularFeature C9 H8 O3 3 HMDB02035
4-Hydroxycinnamic acid +9.474999 4-Hydroxycinnamic acid [ C9 H8 O3, overall=82.82, db=82.82, CAS ID=7400-08-0, KEGG ID=C00811, METLIN ID=6450, HMP ID=HMDB02035 ] 7400-08-0 4-Hydroxycinnamic acid +9.474999 + 164.0478 9.474999 82.82 C00811 (165.055, 11980.16)(166.0586, 1606.39) FindByMolecularFeature C9 H8 O3 3 HMDB02035
4'-Hydroxyminoxidil 4'-Hydroxyminoxidil [ C9 H15 N5 O2, overall=63.78, db=63.78, CAS ID=56828-37-6, METLIN ID=1317 ] 56828-37-6 4'-Hydroxyminoxidil + 225.1218 0.9343333 63.78 (248.1115, 10251.04)(249.1118, 2166.81)(250.1179, 2522.07)(226.1283, 5929.4) FindByMolecularFeature C9 H15 N5 O2 3
4-Hydroxyphenyllactic acid +1.032 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=72.76, db=72.76, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid +1.032 + 199.0849 1.032 72.76 (200.0922, 11135.83)(201.0937, 1863.82) FindByMolecularFeature C9 H10 O4 3
4-Isopropylbenzoic acid 4-Isopropylbenzoic acid [ C10 H12 O2, overall=74.15, db=74.15, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ] 536-66-3 4-Isopropylbenzoic acid + 164.0843 5.3833337 74.15 C06578 (165.0915, 11748.11)(166.0919, 1787.04) FindByMolecularFeature C10 H12 O2 3
4-Methoxytyramine 4-Methoxytyramine [ C9 H13 N O2, overall=85.93, db=85.93, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ] 3213-30-7 4-Methoxytyramine + 167.0951 2.8853333 85.93 (168.1024, 44125.79)(169.1058, 4928.06) FindByMolecularFeature C9 H13 N O2 3 HMDB12162
4-Methylaminobutyrate 4-Methylaminobutyrate [ C5 H11 N O2, overall=86.55, db=86.55, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate + 117.0788 0.97166663 86.55 C15987 (118.086, 40278.81)(119.09, 1931.98) FindByMolecularFeature C5 H11 N O2 3
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=51.23, db=51.23, Lipid ID=LMPK12050012, METLIN ID=47535 ] 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) + 644.2303 6.912333 51.23 (667.2231, 2422.64)(645.2375, 21640.67)(646.2403, 9222.44)(647.2463, 5815.13)(1289.4698, 1910.17) FindByMolecularFeature C36 H36 O11 3 LMPK12050012
4-Oxovalproic acid +1.243 4-Oxovalproic acid [ C8 H14 O3, overall=84.95, db=84.95, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +1.243 + 175.1213 1.243 84.95 C16655 (176.1286, 18674.22)(177.1319, 2099.71) FindByMolecularFeature C8 H14 O3 3
4-Oxovalproic acid +4.372667 4-Oxovalproic acid [ C8 H14 O3, overall=46.74, db=46.74, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +4.372667 + 158.0952 4.372667 46.74 C16655 (141.0914, 4147.49)(181.0859, 1766.88)(159.103, 3005.08)(176.128, 1737.33) FindByMolecularFeature C8 H14 O3 3
4-Pentenoic acid, 3-oxo- 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=79.96, db=79.96, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- - 114.0319 1.3866667 79.96 (227.0588, 1362.86)(287.0767, 7319.88)(288.0799, 1238.85)(113.0248, 4175.15)(173.0471, 1344.0)(159.0297, 6974.98) FindByMolecularFeature C5 H6 O3 3 LMFA01060166
4-Prenylresveratrol 4-Prenylresveratrol [ C19 H20 O3, overall=18.29, db=18.29, Lipid ID=LMPK13090014, KEGG ID=C10285, METLIN ID=53242 ] 4-Prenylresveratrol + 296.1445 1.3963333 18.29 C10285 (297.1521, 4200.4)(314.1764, 2492.55) FindByMolecularFeature C19 H20 O3 3 LMPK13090014
4-Sulfobenzoate 4-Sulfobenzoate [ C7 H6 O5 S, overall=47.04, db=47.04, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ] 636-78-2 4-Sulfobenzoate - 201.9934 3.4183333 47.04 C02236 (200.9864, 3112.83)(261.0071, 4756.23) FindByMolecularFeature C7 H6 O5 S 3
5,4'-Dihydroxy-7'-methoxy-8-methylflavan -7.382666 5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=81.54, db=81.54, Lipid ID=LMPK12020271, METLIN ID=47487 ] 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -7.382666 - 286.1204 7.382666 81.54 (285.1131, 4924.69)(286.1164, 1126.83) FindByMolecularFeature C17 H18 O4 3 LMPK12020271
5,6,7,8-Tetrahydro-2-naphthol 5,6,7,8-Tetrahydro-2-naphthol [ C10 H12 O, overall=47.59, db=47.59, CAS ID=1125-78-6, KEGG ID=C14309, METLIN ID=69958 ] 1125-78-6 5,6,7,8-Tetrahydro-2-naphthol + 170.0675 1.3943334 47.59 C14309 (171.0781, 4632.73)(358.1671, 4393.02)(341.1447, 3559.35) FindByMolecularFeature C10 H12 O 3
501.9251@0.8293333 501.9251@0.8293333 - 501.9251 0.8293333 (500.9179, 5969.96)(501.9201, 3672.95)(502.9171, 4052.4)(503.9189, 1622.75)(504.9155, 1333.56) FindByMolecularFeature 3
512.6302@0.894 512.6302@0.894 - 512.6302 0.894 (1024.251, 2647.09)(1025.2356, 2001.08)(1026.2501, 2802.05)(1027.2657, 1389.49)(511.6181, 2552.22)(512.6154, 2097.66)(513.6168, 1647.85) FindByMolecularFeature 3
521.699@0.88233334 521.699@0.88233334 - 521.699 0.88233334 (520.6918, 19294.74)(521.6889, 1305.4)(522.6889, 19945.12) FindByMolecularFeature 3
525.828@6.146666 525.828@6.146666 + 525.828 6.146666 (526.8352, 83845.77)(527.8386, 7700.95) FindByMolecularFeature 3
533.2194@10.589667 533.2194@10.589667 - 533.2194 10.589667 (532.2121, 7024.89)(533.2135, 4414.53)(534.2157, 1884.32) FindByMolecularFeature 3
543.6108@0.90133333 543.6108@0.90133333 + 543.6108 0.90133333 (544.6177, 9119.73)(1088.2285, 2690.17) FindByMolecularFeature 3
543.6417@0.8886666 543.6417@0.8886666 - 543.6417 0.8886666 (542.6344, 3420.8)(543.6256, 1266.6)(544.6265, 4042.28)(602.6572, 3918.7) FindByMolecularFeature 3
557.843@6.5983334 557.843@6.5983334 + 557.843 6.5983334 (558.8502, 16293.69)(559.8521, 2189.68) FindByMolecularFeature 3
569.6288@0.885 569.6288@0.885 - 569.6288 0.885 (568.6216, 10544.63)(569.6212, 884.91)(570.6185, 13654.23)(628.6477, 1337.19) FindByMolecularFeature 3
574.8363@5.9570003 574.8363@5.9570003 + 574.8363 5.9570003 (575.8435, 6657.4)(576.8467, 2332.79) FindByMolecularFeature 3
579.6577@0.88299996 579.6577@0.88299996 - 579.6577 0.88299996 (578.6504, 19467.64)(579.6489, 2006.98)(580.6472, 21370.17)(581.6448, 1876.2) FindByMolecularFeature 3
581.6751@0.89400005 581.6751@0.89400005 + 581.6751 0.89400005 (564.6752, 5524.97)(582.6794, 6172.98) FindByMolecularFeature 3
585.643@0.8830001 585.643@0.8830001 - 585.643 0.8830001 (584.6385, 5207.63)(644.6595, 3153.0)(566.6218, 4037.34) FindByMolecularFeature 3
591.6827@0.88233334 591.6827@0.88233334 - 591.6827 0.88233334 (590.6764, 15889.64)(591.6843, 1252.93)(592.673, 9266.21) FindByMolecularFeature 3
592.3247@9.242667 592.3247@9.242667 - 592.3247 9.242667 (1183.6444, 3157.26)(1184.6464, 2438.25)(1185.6569, 2046.93)(591.3171, 8163.05)(592.3208, 2727.76)(593.3328, 7233.34)(594.3365, 2460.1)(595.3473, 4524.16)(596.3516, 1680.31) FindByMolecularFeature 3
593.6797@0.88299996 593.6797@0.88299996 - 593.6797 0.88299996 (592.6724, 9479.59)(593.6751, 2597.99)(594.6679, 4933.5)(595.6769, 1793.42) FindByMolecularFeature 3
5a-Dihydrotestosterone sulfate 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=51.36, db=51.36, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate + 370.1837 3.5463333 51.36 (393.1731, 16592.19)(394.1777, 2236.11)(371.1923, 1740.19)(388.217, 6104.82)(389.2201, 2216.16)(390.2058, 2422.94) FindByMolecularFeature C19 H30 O5 S 3 LMST05020023
5a-Dihydrotestosterone sulfate -6.7413335 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=94.18, db=94.18, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -6.7413335 - 370.1803 6.7413335 94.18 (369.1728, 77360.48)(370.1758, 16105.67)(371.1744, 5429.24)(429.1948, 921.16) FindByMolecularFeature C19 H30 O5 S 3 LMST05020023
5-aminosalicyluric acid +1.6206666 5-aminosalicyluric acid [ C9 H10 N2 O4, overall=46.93, db=46.93, CAS ID=207747-14-6, METLIN ID=1147 ] 207747-14-6 5-aminosalicyluric acid +1.6206666 + 210.0638 1.6206666 46.93 (228.0975, 5448.8)(421.1356, 1901.28) FindByMolecularFeature C9 H10 N2 O4 3
5beta-Chola-3,8(14),11-trien-24-oic Acid 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=99.25, db=99.25, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid + 354.2562 7.7829995 99.25 (355.2635, 116719.58)(356.2668, 30018.73)(357.2697, 5470.77) FindByMolecularFeature C24 H34 O2 3 LMST04010327
5b-Pregnanediol 5b-Pregnanediol [ C21 H36, overall=77.16, db=77.16, CAS ID=26856-62-2, KEGG ID=C01523, METLIN ID=58336, HMP ID=HMDB05943 ] 26856-62-2 5b-Pregnanediol - 348.3013 10.588 77.16 C01523 (347.2941, 6162.37)(348.298, 1380.7)(329.2824, 587.33) FindByMolecularFeature C21 H36 3 HMDB05943
5-Cholestene-3?,7?,12?,25,26-pentol -10.6710005 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=69.37, db=69.37, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol -10.6710005 - 450.3325 10.6710005 69.37 (449.3257, 2733.93)(450.3301, 998.77) FindByMolecularFeature C27 H46 O5 3
5-Hydroxydopamine +1.62 5-Hydroxydopamine [ C8 H11 N O3, overall=51.97, db=51.97, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +1.62 + 169.0745 1.62 51.97 (170.0824, 3202.05)(187.1083, 44522.46)(188.1205, 7154.35)(339.1597, 1369.12) FindByMolecularFeature C8 H11 N O3 3 HMDB04817
5-Hydroxymethyl-2-furaldehyde +0.9756667 5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=46.69, db=46.69, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ] 67-47-0 5-Hydroxymethyl-2-furaldehyde +0.9756667 + 126.0321 0.9756667 46.69 C11101 (127.0398, 2696.8)(144.0659, 4365.11) FindByMolecularFeature C6 H6 O3 3
5-Methyldeoxycytidine +1.1626667 5-Methyldeoxycytidine [ C10 H15 N3 O4, overall=46.21, db=46.21, CAS ID=838-07-3, KEGG ID=C03592, METLIN ID=58109, HMP ID=HMDB02224 ] 838-07-3 5-Methyldeoxycytidine +1.1626667 + 241.1057 1.1626667 46.21 C03592 (242.1131, 3153.05)(259.1395, 4762.35) FindByMolecularFeature C10 H15 N3 O4 3 HMDB02224
5-Oxoavermectin ''1b'' aglycone -9.084332 5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=83.07, db=83.07, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ] 5-Oxoavermectin ''1b'' aglycone -9.084332 - 614.3066 9.084332 83.07 C11962 (1227.608, 1271.12)(1228.6099, 930.42)(613.2991, 12802.63)(614.302, 5122.74)(615.3029, 1253.14) FindByMolecularFeature C33 H44 O8 3
5'-S-Methyl-5'-thioinosine 5'-S-Methyl-5'-thioinosine [ C11 H14 N4 O4 S, overall=35.93, db=35.93, CAS ID=17298-58-7, KEGG ID=C19787, METLIN ID=73361 ] 17298-58-7 5'-S-Methyl-5'-thioinosine + 298.075 4.181 35.93 C19787 (321.0635, 4203.37)(299.0828, 4466.99) FindByMolecularFeature C11 H14 N4 O4 S 3
5-trans U-44069 +12.750333 5-trans U-44069 [ C21 H34 O4, overall=39.76, db=39.76, METLIN ID=45679 ] 5-trans U-44069 +12.750333 + 350.2422 12.750333 39.76 (373.2315, 1500.54)(351.2495, 3222.69)(352.2556, 1286.37) FindByMolecularFeature C21 H34 O4 3
6-(alpha-D-Glucosaminyl)-1D-myo-inositol 6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=63.32, db=63.32, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ] 6-(alpha-D-Glucosaminyl)-1D-myo-inositol + 341.1326 1.201 63.32 C15658 (342.1395, 4897.19)(343.1461, 863.64)(344.1448, 3161.59) FindByMolecularFeature C12 H23 N O10 3 HMDB11668
6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.3983334 6,7-Dimethyl-8-(1-D-ribityl)lumazine [ C13 H18 N4 O6, overall=83.67, db=83.67, CAS ID=2535-20-8, KEGG ID=C04332, METLIN ID=3455 ] 2535-20-8 6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.3983334 + 326.1221 1.3983334 83.67 C04332 (349.1111, 18430.28)(350.1149, 2859.85)(327.1297, 1233.08)(344.157, 4470.28) FindByMolecularFeature C13 H18 N4 O6 3
6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.618 6,7-Dimethyl-8-(1-D-ribityl)lumazine [ C13 H18 N4 O6, overall=83.89, db=83.89, CAS ID=2535-20-8, KEGG ID=C04332, METLIN ID=3455 ] 2535-20-8 6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.618 + 326.122 1.618 83.89 C04332 (349.1112, 15467.97)(350.1138, 2175.27)(327.1297, 3603.85)(344.1555, 4969.32)(345.1615, 2296.38)(346.1557, 2480.68) FindByMolecularFeature C13 H18 N4 O6 3
600.7011@6.726667 600.7011@6.726667 + 600.7011 6.726667 (601.7084, 53181.75)(602.708, 2387.24) FindByMolecularFeature 3
608.5484@0.89133334 608.5484@0.89133334 - 608.5484 0.89133334 (607.5411, 3563.04)(608.5396, 3501.37) FindByMolecularFeature 3
620.7108@6.3133335 620.7108@6.3133335 + 620.7108 6.3133335 (621.718, 36071.83)(622.7221, 7769.35) FindByMolecularFeature 3
629.7175@6.7973332 629.7175@6.7973332 + 629.7175 6.7973332 (630.7248, 47254.81)(631.7271, 3768.7) FindByMolecularFeature 3
631.5383@0.89266664 631.5383@0.89266664 - 631.5383 0.89266664 (630.5311, 4816.51)(631.5382, 1902.18)(632.5308, 8294.16)(633.5282, 1890.3)(634.5246, 13689.72)(635.5243, 2669.44)(636.5208, 14644.39)(637.5187, 1966.66)(638.5181, 8985.53) FindByMolecularFeature 3
643.5183@0.89166665 643.5183@0.89166665 - 643.5183 0.89166665 (1332.0363, 1404.45)(642.5111, 4363.53)(643.5085, 3529.54)(644.508, 4114.22)(645.5175, 2060.42)(646.5319, 4189.74) FindByMolecularFeature 3
647.5497@0.89066666 647.5497@0.89066666 - 647.5497 0.89066666 (646.541, 4106.25)(647.5278, 3008.6)(648.5258, 5195.62)(628.5344, 8383.58)(629.5328, 6144.45)(630.5321, 6417.71)(631.5358, 2413.06) FindByMolecularFeature 3
647.6446@0.88199997 647.6446@0.88199997 - 647.6446 0.88199997 (646.6373, 11095.46)(647.636, 2646.05)(648.6354, 12162.11)(649.6385, 1502.81)(650.6321, 8037.02)(651.6445, 1946.01)(652.6328, 3998.8) FindByMolecularFeature 3
648.7186@6.3996673 648.7186@6.3996673 + 648.7186 6.3996673 (649.7255, 9279.96)(650.7282, 2454.66) FindByMolecularFeature 3
650.7309@6.389667 650.7309@6.389667 + 650.7309 6.389667 (651.7383, 31778.76)(652.7415, 1888.49) FindByMolecularFeature 3
665.4062@6.425667 665.4062@6.425667 + 665.4062 6.425667 (666.4135, 40295.94)(667.4144, 2502.65) FindByMolecularFeature 3
680.0821@6.4593334 680.0821@6.4593334 + 680.0821 6.4593334 (681.0894, 39881.0)(682.0929, 2212.79) FindByMolecularFeature 3
688.4987@0.89066666 688.4987@0.89066666 - 688.4987 0.89066666 (1436.0002, 1087.79)(687.4914, 6135.52)(688.4953, 5007.63)(689.4895, 2683.16) FindByMolecularFeature 3
692.7442@6.539 692.7442@6.539 + 692.7442 6.539 (693.7515, 9211.3)(694.7537, 2921.19)(695.7637, 5782.29) FindByMolecularFeature 3
694.7576@6.4933333 694.7576@6.4933333 + 694.7576 6.4933333 (695.7649, 45609.95)(696.7654, 2609.69) FindByMolecularFeature 3
6-Acetyl-D-glucose 6-Acetyl-D-glucose [ C8 H14 O7, overall=58.26, db=58.26, KEGG ID=C02655, METLIN ID=65808 ] 6-Acetyl-D-glucose + 239.0995 3.5113332 58.26 C02655 (240.1068, 6273.52)(241.1153, 1258.4) FindByMolecularFeature C8 H14 O7 3
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=74.24, db=74.24, KEGG ID=C15256, METLIN ID=70733 ] 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate - 468.2164 7.3363338 74.24 C15256 (467.2091, 3289.1)(468.213, 1064.34) FindByMolecularFeature C23 H31 F O6 3
6-Benzylaminopurine +3.7703335 6-Benzylaminopurine [ C12 H11 N5, overall=96.17, db=96.17, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +3.7703335 + 225.1013 3.7703335 96.17 C11263 (226.1081, 53476.87)(227.1109, 6864.86)(228.1199, 952.17) FindByMolecularFeature C12 H11 N5 3
6-nonenal 6-nonenal [ C9 H16 O, overall=74.92, db=74.92, METLIN ID=36564 ] 6-nonenal + 157.147 9.125667 74.92 (158.1543, 19326.51)(159.1573, 3400.47) FindByMolecularFeature C9 H16 O 3
7,8-Dihydro-14-hydroxynormorphine 7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=76.77, db=76.77, CAS ID=58477-92-2, METLIN ID=1401 ] 58477-92-2 7,8-Dihydro-14-hydroxynormorphine + 306.158 3.9883335 76.77 (307.1657, 15032.89)(308.1666, 3613.31)(309.1724, 1809.53) FindByMolecularFeature C16 H19 N O4 3
7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid [ C24 H34 O4, overall=60.51, db=60.51, METLIN ID=42865 ] 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid + 386.2455 9.159333 60.51 (409.2349, 3250.3)(387.2534, 6535.41)(388.2558, 3063.16) FindByMolecularFeature C24 H34 O4 3
707.4965@0.89166665 707.4965@0.89166665 - 707.4965 0.89166665 (1413.9865, 875.51)(706.4855, 5274.02)(707.4869, 4390.79)(708.4742, 4192.79) FindByMolecularFeature 3
724.1085@6.556667 724.1085@6.556667 + 724.1085 6.556667 (725.1158, 36686.17)(726.1158, 2482.94) FindByMolecularFeature 3
738.7834@6.589667 738.7834@6.589667 + 738.7834 6.589667 (739.7907, 30729.25)(740.7948, 2156.1) FindByMolecularFeature 3
749.6842@0.90166664 749.6842@0.90166664 - 749.6842 0.90166664 (748.6753, 2746.34)(749.6719, 1791.99)(750.6615, 3102.14) FindByMolecularFeature 3
765.4414@0.89166665 765.4414@0.89166665 - 765.4414 0.89166665 (764.4341, 2934.23)(765.4388, 1932.05)(766.4223, 3883.17)(767.4288, 1769.73)(768.4157, 4343.04)(769.4293, 1663.97)(770.4152, 3863.72) FindByMolecularFeature 3
765.4592@0.89133334 765.4592@0.89133334 - 765.4592 0.89133334 (764.4519, 5584.68)(765.4451, 4874.22)(766.4424, 5273.69) FindByMolecularFeature 3
781.4318@0.891 781.4318@0.891 - 781.4318 0.891 (780.4245, 4200.61)(781.4222, 3671.9)(782.4178, 4572.79) FindByMolecularFeature 3
7-Deoxyloganate 7-Deoxyloganate [ C16 H24 O9, overall=59.25, db=59.25, CAS ID=, KEGG ID=C11636, METLIN ID=64040 ] 7-Deoxyloganate + 377.1685 1.1393334 59.25 C11636 (378.1762, 5513.46)(379.1772, 1826.73) FindByMolecularFeature C16 H24 O9 3
7-Octenoic acid, 5-oxo- 7-Octenoic acid, 5-oxo- [ C8 H12 O3, overall=81.30, db=81.30, Lipid ID=LMFA01060165, METLIN ID=74797 ] 7-Octenoic acid, 5-oxo- + 156.0793 1.3943334 81.3 (335.1457, 4555.66)(336.1585, 2042.59)(174.1131, 50752.48)(175.1154, 6307.19) FindByMolecularFeature C8 H12 O3 3 LMFA01060165
8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one 8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one [ C18 H22 O2, overall=51.82, db=51.82, CAS ID=37242-41-4, METLIN ID=41823 ] 37242-41-4 8?-3?-hydroxy-estra-1,3,5(10)-trien-17-one + 270.1589 4.323666 51.82 (293.1502, 9046.35)(294.1551, 1695.53)(271.1657, 33524.65)(272.1685, 5348.9) FindByMolecularFeature C18 H22 O2 3
8?-Hydroxycarapin, 3,8-Hemiacetal 8?-Hydroxycarapin, 3,8-Hemiacetal [ C27 H32 O8, overall=60.57, db=60.57, CAS ID=, METLIN ID=43974 ] 8?-Hydroxycarapin, 3,8-Hemiacetal + 484.2131 3.3466666 60.57 (485.2204, 10478.88)(486.2232, 2706.82) FindByMolecularFeature C27 H32 O8 3
81.9905@0.8406666 81.9905@0.8406666 + 81.9905 0.8406666 (82.9978, 20472.8)(83.9993, 3138.69)(100.025, 1465.9) FindByMolecularFeature 3
835.3939@0.88966674 835.3939@0.88966674 - 835.3939 0.88966674 (834.3867, 5444.46)(835.387, 3322.42)(836.3968, 4446.76) FindByMolecularFeature 3
841.3858@0.8923333 841.3858@0.8923333 - 841.3858 0.8923333 (840.3785, 4738.86)(841.3772, 3570.79)(842.3719, 3904.39) FindByMolecularFeature 3
845.6395@13.7196665 845.6395@13.7196665 - 845.6395 13.7196665 (844.6322, 1651.07)(845.6181, 1833.64)(846.6214, 868.55) FindByMolecularFeature 3
892.3549@0.88899994 892.3549@0.88899994 - 892.3549 0.88899994 (891.3476, 4450.12)(892.3464, 4246.88)(893.3486, 2774.46) FindByMolecularFeature 3
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=44.87, db=44.87, CAS ID=105920-65-8, METLIN ID=1452 ] 105920-65-8 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) + 135.078 1.395 44.87 (136.0859, 2568.2)(271.1644, 7427.37) FindByMolecularFeature C13 H19 N O4 3
8E,10E-Pentadecadienyl acetate 8E,10E-Pentadecadienyl acetate [ C17 H30 O2, overall=79.57, db=79.57, Lipid ID=LMFA05000382, METLIN ID=46333 ] 8E,10E-Pentadecadienyl acetate + 288.2054 1.094 79.57 (289.2127, 61334.36)(290.2152, 10618.03) FindByMolecularFeature C17 H30 O2 3 LMFA05000382
8-methylcaffeine 8-methylcaffeine [ C9 H12 N4 O2, overall=46.22, db=46.22, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine + 208.0954 1.6526666 46.22 (231.0847, 4721.49)(209.102, 1510.38)(417.1939, 1936.7) FindByMolecularFeature C9 H12 N4 O2 3
8Z-heptadecenoic acid +1.0853332 8Z-heptadecenoic acid [ C17 H32 O2, overall=94.87, db=94.87, METLIN ID=34952 ] 8Z-heptadecenoic acid +1.0853332 + 290.2212 1.0853332 94.87 (291.2285, 136258.48)(292.2313, 24381.32)(293.2332, 3052.41) FindByMolecularFeature C17 H32 O2 3
9,10-epoxy-13-hydroxy-11-octadecenoic acid 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=56.83, db=56.83, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid + 312.2304 10.511666 56.83 C14834 (295.2264, 5062.2)(296.2303, 2316.7)(335.2201, 9438.41)(336.2241, 4019.64)(313.2377, 6155.58)(314.2395, 2107.65)(330.2633, 4149.3)(331.2632, 1293.26) FindByMolecularFeature C18 H32 O4 3
9,14-dihydroxy-octadecanoic acid 9,14-dihydroxy-octadecanoic acid [ C18 H36 O4, overall=75.65, db=75.65, METLIN ID=35564 ] 9,14-dihydroxy-octadecanoic acid - 316.2602 10.652667 75.65 (315.2529, 5710.46)(316.2567, 1433.82) FindByMolecularFeature C18 H36 O4 3
954.5614@14.156001 954.5614@14.156001 + 954.5614 14.156001 (955.5687, 3134.42)(956.573, 2305.79) FindByMolecularFeature 3
965.3514@0.89000005 965.3514@0.89000005 - 965.3514 0.89000005 (964.3441, 3472.23)(965.3472, 3231.8)(966.3254, 4265.41) FindByMolecularFeature 3
972.8486@0.89166665 972.8486@0.89166665 - 972.8486 0.89166665 (971.8413, 2606.94)(972.8261, 2224.23)(973.8217, 2783.48) FindByMolecularFeature 3
975.8183@0.89133334 975.8183@0.89133334 - 975.8183 0.89133334 (974.8099, 3295.64)(975.809, 2962.58)(976.8113, 3508.12) FindByMolecularFeature 3
979.8242@0.8916667 979.8242@0.8916667 - 979.8242 0.8916667 (978.8103, 2187.94)(979.8126, 2039.75)(980.814, 1688.97) FindByMolecularFeature 3
986.806@0.891 986.806@0.891 - 986.806 0.891 (985.8014, 1876.45)(986.7986, 1488.99)(987.7989, 1469.83) FindByMolecularFeature 3
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.64, db=61.64, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid + 363.2621 9.252334 61.64 (364.2694, 5771.68)(365.2729, 2272.74) FindByMolecularFeature C18 H34 O6 3 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.735001 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=73.51, db=73.51, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.735001 + 346.2365 9.735001 73.51 (369.2257, 6726.42)(370.2295, 1780.0)(364.2692, 4869.29)(365.2714, 2378.71) FindByMolecularFeature C18 H34 O6 3 LMFA01040012
9-Hydroxyrisperidone -7.1316667 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.55, db=79.55, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -7.1316667 - 486.2269 7.1316667 79.55 (485.2196, 5755.68)(486.2232, 1560.12) FindByMolecularFeature C23 H27 F N4 O3 3
Abacavir +1.3986667 Abacavir [ C14 H18 N6 O, overall=44.61, db=44.61, CAS ID=136777-48-5, KEGG ID=C07624, METLIN ID=64828 ] 136777-48-5 Abacavir +1.3986667 + 286.153 1.3986667 44.61 C07624 (269.15, 8034.71)(309.1412, 2087.5)(287.1597, 4898.36) FindByMolecularFeature C14 H18 N6 O 3
Acetic acid Acetic acid [ C2 H4 O2, overall=47.62, db=47.62, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ] 64-19-7 Acetic acid - 60.0212 0.94600004 47.62 C00033 (179.0561, 8202.86)(59.0137, 2578.86) FindByMolecularFeature C2 H4 O2 3 HMDB00042 LMFA01010002
Acetyl Podocarpic Acid Anhydride Acetyl Podocarpic Acid Anhydride [ C38 H46 O7, overall=86.07, db=86.07, CAS ID=344327-48-6, METLIN ID=45069 ] 344327-48-6 Acetyl Podocarpic Acid Anhydride - 674.3462 3.389 86.07 (673.3389, 10232.74)(674.342, 3207.72)(675.3446, 1010.48) FindByMolecularFeature C38 H46 O7 3
Acetylblasticidin S Acetylblasticidin S [ C19 H28 N8 O6, overall=64.20, db=64.20, KEGG ID=C02808, METLIN ID=65842 ] Acetylblasticidin S - 524.2341 9.991333 64.2 C02808 (523.2263, 5916.6)(524.2296, 2376.89) FindByMolecularFeature C19 H28 N8 O6 3
Ac-Tyr-OEt +4.726 Ac-Tyr-OEt [ C13 H17 N O4, overall=54.79, db=54.79, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +4.726 + 251.1187 4.726 54.79 C01657 (274.1061, 3488.87)(252.1263, 5548.75)(253.1204, 1297.85)(503.2382, 1967.12) FindByMolecularFeature C13 H17 N O4 3
Agaritine +1.6316667 Agaritine [ C12 H17 N3 O4, overall=47.31, db=47.31, CAS ID=2757-90-6, KEGG ID=C01550, METLIN ID=65610 ] 2757-90-6 Agaritine +1.6316667 + 250.0982 1.6316667 47.31 C01550 (523.1893, 1389.64)(251.1072, 2475.36)(268.1289, 3821.22) FindByMolecularFeature C12 H17 N3 O4 3
Agomelatine Agomelatine [ C15 H17 N O2, overall=77.41, db=77.41, CAS ID=138112-76-2, METLIN ID=45489 ] 138112-76-2 Agomelatine + 243.1243 0.93899995 77.41 (266.1137, 18810.83)(267.1168, 2702.2)(244.1298, 13129.53)(245.1342, 2216.79) FindByMolecularFeature C15 H17 N O2 3
ajugalactone -7.722 ajugalactone [ C29 H40 O8, overall=87.77, db=87.77, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ] ajugalactone -7.722 - 516.2737 7.722 87.77 C08810 (515.2664, 5481.9)(516.2692, 1844.92)(517.2723, 754.89) FindByMolecularFeature C29 H40 O8 3 LMST01040152
Ala Lys Cys Ala Lys Cys [ C12 H24 N4 O4 S, overall=64.54, db=64.54, METLIN ID=22754 ] Ala Lys Cys + 320.1488 3.9950001 64.54 (343.139, 1266.36)(321.1561, 11023.95)(322.1636, 2168.18)(323.1563, 1526.94) FindByMolecularFeature C12 H24 N4 O4 S 3
Ala Phe Ala Ala Phe Ala [ C15 H21 N3 O4, overall=70.87, db=70.87, METLIN ID=21897 ] Ala Phe Ala + 324.1801 5.0253334 70.87 (325.1873, 15272.09)(326.1898, 4112.09)(327.18, 1596.72) FindByMolecularFeature C15 H21 N3 O4 3
Ala Pro Asn Ala Pro Asn [ C12 H20 N4 O5, overall=58.64, db=58.64, METLIN ID=17613 ] Ala Pro Asn + 300.1439 1.3953333 58.64 (283.1407, 6253.33)(284.1379, 2966.09)(285.148, 4960.95)(323.1285, 4569.43)(301.149, 5815.33) FindByMolecularFeature C12 H20 N4 O5 3
Ala Ser Val +1.626 Ala Ser Val [ C11 H21 N3 O5, overall=33.53, db=33.53, METLIN ID=18575 ] Ala Ser Val +1.626 + 275.1453 1.626 33.53 (298.1346, 2844.01)(276.1533, 3734.67) FindByMolecularFeature C11 H21 N3 O5 3
Ala Thr Phe Ala Thr Phe [ C16 H23 N3 O5, overall=69.76, db=69.76, METLIN ID=18524 ] Ala Thr Phe + 359.143 1.0026666 69.76 (360.1504, 13271.14)(361.1611, 2791.51) FindByMolecularFeature C16 H23 N3 O5 3
Aldoifosfamide Aldoifosfamide [ C7 H15 Cl2 N2 O3 P, overall=42.12, db=42.12, CAS ID=120144-70-9, KEGG ID=C16556, METLIN ID=747 ] 120144-70-9 Aldoifosfamide - 294.0314 0.9623334 42.12 C16556 (293.0287, 5055.94)(294.0313, 904.38)(275.0137, 8104.8) FindByMolecularFeature C7 H15 Cl2 N2 O3 P 3
Alfentanil -7.187 Alfentanil [ C21 H32 N6 O3, overall=93.54, db=93.54, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -7.187 - 476.2735 7.187 93.54 C08005 (475.2662, 9775.09)(476.2696, 2685.86)(477.2742, 747.95) FindByMolecularFeature C21 H32 N6 O3 3
Allantoate Allantoate [ C4 H8 N4 O4, overall=70.27, db=70.27, KEGG ID=C00499, METLIN ID=3747 ] Allantoate + 176.0542 0.95933336 70.27 C00499 (199.0388, 1921.0)(177.0615, 22491.13)(178.0618, 2831.12)(194.0844, 4024.01)(353.107, 1660.35) FindByMolecularFeature C4 H8 N4 O4 3
allopurinol +2.8923333 allopurinol [ C5 H4 N4 O, overall=84.39, db=84.39, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol +2.8923333 + 136.0386 2.8923333 84.39 C06816 (137.0459, 40168.64)(138.0497, 2895.01) FindByMolecularFeature C5 H4 N4 O 3
Allyxycarb Allyxycarb [ C16 H22 N2 O2, overall=72.73, db=72.73, CAS ID=6392-46-7, KEGG ID=C18947, METLIN ID=72707 ] 6392-46-7 Allyxycarb + 274.1686 8.954333 72.73 C18947 (571.3253, 10167.34)(572.3295, 4147.84)(275.1771, 6691.48) FindByMolecularFeature C16 H22 N2 O2 3
alpha-Allokainic acid +1.5193334 alpha-Allokainic acid [ C10 H15 N O4, overall=59.04, db=59.04, CAS ID=4071-39-0, KEGG ID=C17904, METLIN ID=71936 ] 4071-39-0 alpha-Allokainic acid +1.5193334 + 213.1022 1.5193334 59.04 C17904 (196.0983, 18908.82)(197.0986, 3913.04)(214.1114, 5398.57)(231.1347, 2913.22) FindByMolecularFeature C10 H15 N O4 3
alpha-Amylcinnamaldehyde +5.6143336 alpha-Amylcinnamaldehyde [ C14 H18 O, overall=80.38, db=80.38, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ] 122-40-7 alpha-Amylcinnamaldehyde +5.6143336 + 202.1363 5.6143336 80.38 C12288 (203.1436, 14342.02)(204.1483, 2529.77) FindByMolecularFeature C14 H18 O 3
Alpinine +6.1286664 Alpinine [ C23 H29 N O6, overall=81.38, db=81.38, CAS ID=14028-90-1, KEGG ID=C09331, METLIN ID=67607 ] 14028-90-1 Alpinine +6.1286664 + 415.1997 6.1286664 81.38 C09331 (416.2067, 7339.24)(417.2107, 1973.92) FindByMolecularFeature C23 H29 N O6 3
AMPA +0.974 AMPA [ C7 H10 N2 O4, overall=47.45, db=47.45, CAS ID=77521-29-0, KEGG ID=C13672, METLIN ID=69625 ] 77521-29-0 AMPA +0.974 + 186.064 0.974 47.45 C13672 (187.0734, 6421.79)(204.0977, 34619.7) FindByMolecularFeature C7 H10 N2 O4 3
Anatoxin a(s) Anatoxin a(s) [ C7 H17 N4 O4 P, overall=57.89, db=57.89, CAS ID=103170-78-1, KEGG ID=C19998, METLIN ID=73483 ] 103170-78-1 Anatoxin a(s) + 269.1278 3.1963332 57.89 C19998 (270.135, 12137.16)(271.1389, 3726.31)(272.1258, 3353.15) FindByMolecularFeature C7 H17 N4 O4 P 3
Angolensic Acid, Methyl Ester Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=57.94, db=57.94, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester + 470.2345 7.484667 57.94 (453.2324, 1840.21)(471.2414, 10689.72)(472.2448, 3093.42)(488.2699, 2212.22) FindByMolecularFeature C27 H34 O7 3
Anhalonidine +3.1333332 Anhalonidine [ C12 H17 N O3, overall=83.19, db=83.19, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +3.1333332 + 223.1212 3.1333332 83.19 C16704 (224.1285, 13328.89)(225.1301, 1864.31) FindByMolecularFeature C12 H17 N O3 3
A-Norpregn-3(5)-ene-2,20-dione A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=78.67, db=78.67, KEGG ID=C15263, METLIN ID=70740 ] A-Norpregn-3(5)-ene-2,20-dione + 300.2093 9.011666 78.67 C15263 (301.2166, 19198.54)(302.2215, 4831.06) FindByMolecularFeature C20 H28 O2 3
Anthanthrene Anthanthrene [ C22 H12, overall=24.02, db=24.02, CAS ID=191-26-4, KEGG ID=C19327, METLIN ID=73036 ] 191-26-4 Anthanthrene - 276.0908 1.3966666 24.02 C19327 (551.1719, 687.29)(597.1792, 884.92)(275.0838, 2578.39)(276.0752, 793.24)(321.0809, 771.31) FindByMolecularFeature C22 H12 3
Arbutin -1.616 Arbutin [ C12 H16 O7, overall=53.91, db=53.91, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin -1.616 - 272.0889 1.616 53.91 C06186 (271.0816, 8243.04)(272.0818, 1998.49)(331.1043, 964.92)(317.0874, 719.22) FindByMolecularFeature C12 H16 O7 3
Arbutin -4.1083336 Arbutin [ C12 H16 O7, overall=78.10, db=78.10, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin -4.1083336 - 272.0891 4.1083336 78.1 C06186 (271.0818, 8401.71)(272.0854, 1570.41)(253.0728, 918.86) FindByMolecularFeature C12 H16 O7 3
Arg Arg Glu Arg Arg Glu [ C17 H33 N9 O6, overall=68.54, db=68.54, METLIN ID=23106 ] Arg Arg Glu + 459.2531 10.142667 68.54 (460.2604, 7980.11)(461.2704, 2157.5) FindByMolecularFeature C17 H33 N9 O6 3
Arg Cys Tyr -7.207333 Arg Cys Tyr [ C18 H28 N6 O5 S, overall=69.11, db=69.11, METLIN ID=22837 ] Arg Cys Tyr -7.207333 - 486.1906 7.207333 69.11 (485.1837, 12242.25)(486.1873, 2681.05)(487.1947, 1671.33) FindByMolecularFeature C18 H28 N6 O5 S 3
Arg Gly Arg Gly [ C8 H17 N5 O3, overall=39.26, db=39.26, METLIN ID=24021 ] Arg Gly + 231.1338 0.92566663 39.26 (232.1406, 6277.05)(233.1473, 2916.46)(234.1329, 3169.63) FindByMolecularFeature C8 H17 N5 O3 3
Arg Lys Gln -9.059667 Arg Lys Gln [ C17 H34 N8 O5, overall=74.62, db=74.62, METLIN ID=23433 ] Arg Lys Gln -9.059667 - 430.268 9.059667 74.62 (859.5298, 892.05)(905.5358, 4541.34)(906.5397, 2592.81)(907.5419, 938.65)(429.2595, 1079.37)(489.2785, 815.92)(475.2663, 22320.88)(476.2698, 6199.22)(477.2735, 1430.15) FindByMolecularFeature C17 H34 N8 O5 3
Arg Phe His Arg Phe His [ C21 H30 N8 O4, overall=85.89, db=85.89, METLIN ID=21269 ] Arg Phe His - 458.2363 3.3983333 85.89 (457.229, 34643.66)(458.2324, 8523.04)(459.2343, 1593.28) FindByMolecularFeature C21 H30 N8 O4 3
Argyrolobine +3.8693333 Argyrolobine [ C15 H22 N2 O2, overall=38.99, db=38.99, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +3.8693333 + 262.1693 3.8693333 38.99 C10754 (285.1589, 3516.09)(280.2025, 2052.89) FindByMolecularFeature C15 H22 N2 O2 3
Argyrolobine -5.8046665 Argyrolobine [ C15 H22 N2 O2, overall=45.97, db=45.97, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine -5.8046665 - 280.178 5.8046665 45.97 C10754 (279.17, 971.86)(261.1602, 5371.81) FindByMolecularFeature C15 H22 N2 O2 3
Asn Ala Cys +1.6563333 Asn Ala Cys [ C10 H18 N4 O5 S, overall=39.28, db=39.28, METLIN ID=18337 ] Asn Ala Cys +1.6563333 + 306.0966 1.6563333 39.28 (329.0849, 11165.76)(330.0883, 1979.61)(324.131, 5487.61)(325.1458, 1651.54) FindByMolecularFeature C10 H18 N4 O5 S 3
Asn His Ile -4.7473335 Asn His Ile [ C16 H26 N6 O5, overall=88.51, db=88.51, METLIN ID=19790 ] Asn His Ile -4.7473335 - 382.1976 4.7473335 88.51 (381.1903, 9816.85)(382.1941, 2098.66)(383.1937, 745.6) FindByMolecularFeature C16 H26 N6 O5 3
Asp Ile Val +11.796666 Asp Ile Val [ C15 H27 N3 O6, overall=35.69, db=35.69, METLIN ID=20049 ] Asp Ile Val +11.796666 + 362.2111 11.796666 35.69 (385.1993, 1666.56)(363.2217, 2962.45) FindByMolecularFeature C15 H27 N3 O6 3
Aspidinol -6.6270003 Aspidinol [ C12 H16 O4, overall=84.17, db=84.17, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ] 519-40-4 Aspidinol -6.6270003 - 284.1256 6.6270003 84.17 C10673 (283.1183, 6583.52)(284.1214, 1121.72) FindByMolecularFeature C12 H16 O4 3
Aspulvinone H -7.791 Aspulvinone H [ C27 H28 O5, overall=77.02, db=77.02, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ] 57744-69-1 Aspulvinone H -7.791 - 492.2146 7.791 77.02 C02008 (983.4288, 866.11)(491.2072, 16235.43)(492.2106, 4220.35) FindByMolecularFeature C27 H28 O5 3
Auramine Auramine [ C17 H21 N3, overall=53.19, db=53.19, CAS ID=492-80-8, KEGG ID=C19193, METLIN ID=72921 ] 492-80-8 Auramine - 313.1784 10.591667 53.19 C19193 (312.1711, 25078.52)(313.168, 7898.17)(314.171, 1525.94) FindByMolecularFeature C17 H21 N3 3
Azafenidin +13.650666 Azafenidin [ C15 H13 Cl2 N3 O2, overall=40.24, db=40.24, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ] 68049-83-2 Azafenidin +13.650666 + 354.0627 13.650666 40.24 C10895 (355.0695, 4739.45)(356.0724, 1862.27) FindByMolecularFeature C15 H13 Cl2 N3 O2 3
Baptifoline -5.792333 Baptifoline [ C15 H20 N2 O2, overall=74.59, db=74.59, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -5.792333 - 306.1568 5.792333 74.59 C10755 (305.1495, 6298.52)(306.1522, 1452.6) FindByMolecularFeature C15 H20 N2 O2 3
Bestatin +5.8190002 Bestatin [ C16 H24 N2 O4, overall=74.20, db=74.20, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +5.8190002 + 308.174 5.8190002 74.2 C00732 (331.1645, 2364.41)(309.1813, 14061.37)(310.1829, 3531.64) FindByMolecularFeature C16 H24 N2 O4 3
Bestatin +5.8783336 Bestatin [ C16 H24 N2 O4, overall=72.73, db=72.73, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +5.8783336 + 308.1741 5.8783336 72.73 C00732 (331.1648, 1990.33)(309.1813, 11801.91)(310.1836, 3161.55) FindByMolecularFeature C16 H24 N2 O4 3
beta-D-Galactosyl-(1-4)-L-rhamnose beta-D-Galactosyl-(1-4)-L-rhamnose [ C12 H22 O10, overall=73.69, db=73.69, KEGG ID=C19758, METLIN ID=73340 ] beta-D-Galactosyl-(1-4)-L-rhamnose + 348.1018 1.3793334 73.69 C19758 (331.1005, 2273.52)(349.1091, 15673.12)(350.1177, 2041.02) FindByMolecularFeature C12 H22 O10 3
b-Glucose -1.0226667 b-Glucose [ C6 H12 O6, overall=86.65, db=86.65, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ] 492-61-5 b-Glucose -1.0226667 - 180.0631 1.0226667 86.65 C00221 (179.0559, 24785.52)(180.0599, 1519.54)(225.0616, 1676.24) FindByMolecularFeature C6 H12 O6 3 HMDB00516
Binapacryl +1.3986667 Binapacryl [ C15 H18 N2 O6, overall=19.29, db=19.29, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl +1.3986667 + 322.1145 1.3986667 19.29 C19022 (345.1036, 8591.59)(346.1088, 1693.05)(347.0957, 3082.82)(323.1195, 3578.88)(340.1434, 1442.41) FindByMolecularFeature C15 H18 N2 O6 3
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.6223335 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=62.74, db=62.74, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.6223335 + 608.3202 6.6223335 62.74 (609.3264, 4362.96)(610.3308, 785.29)(611.3392, 2538.18) FindByMolecularFeature C33 H44 N4 O7 3
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.4296665 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=85.41, db=85.41, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.4296665 + 608.3209 7.4296665 85.41 (631.3099, 1796.35)(609.3282, 16548.65)(610.331, 7628.97)(611.3395, 2354.46) FindByMolecularFeature C33 H44 N4 O7 3
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +8.002999 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=65.60, db=65.60, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +8.002999 + 608.3192 8.002999 65.6 (609.3284, 3217.02)(610.3317, 1579.29) FindByMolecularFeature C33 H44 N4 O7 3
B-Octylglucoside +7.479666 B-Octylglucoside [ C14 H28 O6, overall=43.20, db=43.20, CAS ID=29836-26-8, METLIN ID=24055 ] 29836-26-8 B-Octylglucoside +7.479666 + 292.1887 7.479666 43.2 (293.197, 2545.1)(310.2216, 2069.91) FindByMolecularFeature C14 H28 O6 3
BQ 485 BQ 485 [ C35 H44 N6 O5, overall=44.21, db=44.21, CAS ID=141594-26-5, KEGG ID=C11362, METLIN ID=69014 ] 141594-26-5 BQ 485 + 628.3364 11.000667 44.21 C11362 (651.3236, 2092.93)(629.3461, 2243.01) FindByMolecularFeature C35 H44 N6 O5 3
Butenachlor Butenachlor [ C17 H24 Cl N O2, overall=47.38, db=47.38, CAS ID=87310-56-3, KEGG ID=C19045, METLIN ID=72794 ] 87310-56-3 Butenachlor + 309.1493 1.6216668 47.38 C19045 (332.1377, 4543.93)(310.1571, 5949.31)(327.1858, 1872.76) FindByMolecularFeature C17 H24 Cl N O2 3
Butopyronoxyl +5.200667 Butopyronoxyl [ C12 H18 O4, overall=95.58, db=95.58, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +5.200667 + 226.1211 5.200667 95.58 C19142 (249.1105, 3713.48)(227.1283, 60381.54)(228.1316, 9446.97)(229.1427, 861.3)(244.1549, 1683.66) FindByMolecularFeature C12 H18 O4 3
Butopyronoxyl +5.6206665 Butopyronoxyl [ C12 H18 O4, overall=47.47, db=47.47, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +5.6206665 + 226.121 5.6206665 47.47 C19142 (227.1276, 3874.76)(244.1553, 3579.5)(245.1479, 1128.49) FindByMolecularFeature C12 H18 O4 3
C10 H10 Cl2 N2 S4 [ C10 H10 Cl2 N2 S4, overall=23.81, db=0.00, mfg=47.62 ] C10 H10 Cl2 N2 S4 + 355.9107 0.8796666 23.81 (378.8996, 15027.43)(712.8246, 6348.29) FindByMolecularFeature C10 H10 Cl2 N2 S4 3
C10 H10 N6 +1.9386667 [ C10 H10 N6, overall=30.91, db=0.00, mfg=61.83 ] C10 H10 N6 +1.9386667 + 214.096 1.9386667 30.91 (237.088, 3780.02)(215.1031, 4015.93)(216.1058, 1079.95)(232.1296, 1636.13) FindByMolecularFeature C10 H10 N6 3
C10 H11 N5 +3.914667 [ C10 H11 N5, overall=42.47, db=0.00, mfg=84.93 ] C10 H11 N5 +3.914667 + 201.1011 3.914667 42.47 (184.0979, 2047.41)(224.0912, 3183.81)(202.1082, 9829.56)(203.1107, 1480.45) FindByMolecularFeature C10 H11 N5 3
C10 H14 N4 O3 +1.6626667 [ C10 H14 N4 O3, overall=42.39, db=0.00, mfg=84.77 ] C10 H14 N4 O3 +1.6626667 + 238.1059 1.6626667 42.39 (261.0951, 34968.76)(262.0985, 4654.92)(239.1068, 3295.57)(256.1396, 9530.69)(257.1435, 2055.33)(258.1456, 1845.67) FindByMolecularFeature C10 H14 N4 O3 3
C10 H2 N3 O5 S2 -1.2113334 [ C10 H2 N3 O5 S2, overall=45.31, db=0.00, mfg=90.63 ] C10 H2 N3 O5 S2 -1.2113334 - 307.9441 1.2113334 45.31 (306.9369, 17614.96)(307.9374, 1945.61)(308.9362, 1779.94) FindByMolecularFeature C10 H2 N3 O5 S2 3
C10 H29 Cl N11 O [ C10 H29 Cl N11 O, overall=23.81, db=0.00, mfg=47.62 ] C10 H29 Cl N11 O + 354.2262 1.3956667 23.81 (377.2137, 2717.69)(355.234, 12987.06)(356.2318, 3924.49)(357.2245, 27449.33)(358.2253, 6424.22) FindByMolecularFeature C10 H29 Cl N11 O 3
C10 H9 N5 +1.2603334 [ C10 H9 N5, overall=33.57, db=0.00, mfg=67.14 ] C10 H9 N5 +1.2603334 + 199.0851 1.2603334 33.57 (200.0924, 16612.76)(201.0916, 2912.59)(217.1189, 10750.92) FindByMolecularFeature C10 H9 N5 3
C10 N2 S2 [ C10 N2 S2, overall=39.74, db=0.00, mfg=79.49 ] C10 N2 S2 + 211.9489 0.83833337 39.74 (212.9562, 19126.19)(213.9578, 3353.97)(214.9528, 3030.62) FindByMolecularFeature C10 N2 S2 3
C10 O2 S2 [ C10 O2 S2, overall=28.06, db=0.00, mfg=56.13 ] C10 O2 S2 - 215.9335 0.664 28.06 (214.9259, 2290.68)(260.9314, 3535.6)(261.9321, 586.23) FindByMolecularFeature C10 O2 S2 3
C11 H16 N9 O [ C11 H16 N9 O, overall=40.02, db=0.00, mfg=80.05 ] C11 H16 N9 O + 290.1479 0.9253333 40.02 (313.1377, 2720.8)(291.1549, 9396.04)(292.1586, 1814.42) FindByMolecularFeature C11 H16 N9 O 3
C11 H17 N2 S [ C11 H17 N2 S, overall=23.78, db=0.00, mfg=47.55 ] C11 H17 N2 S + 209.1102 1.6266667 23.78 (210.1184, 10258.23)(227.1401, 4445.58) FindByMolecularFeature C11 H17 N2 S 3
C11 H20 N5 O3 [ C11 H20 N5 O3, overall=23.60, db=0.00, mfg=47.20 ] C11 H20 N5 O3 + 270.1571 3.6686668 23.6 (271.1656, 3836.98)(272.1703, 1690.79)(288.1901, 2698.34) FindByMolecularFeature C11 H20 N5 O3 3
C11 H20 S2 [ C11 H20 S2, overall=23.69, db=0.00, mfg=47.39 ] C11 H20 S2 + 216.1006 5.2153335 23.69 (239.0896, 4827.28)(234.1347, 4094.31) FindByMolecularFeature C11 H20 S2 3
C11 H21 Cl O3 S2 [ C11 H21 Cl O3 S2, overall=37.15, db=0.00, mfg=74.30 ] C11 H21 Cl O3 S2 - 300.0598 1.2213333 37.15 (299.0538, 1093.15)(359.0738, 12236.96)(360.0786, 1231.88)(361.0785, 4399.19)(362.0834, 627.71)(363.0856, 1056.99) FindByMolecularFeature C11 H21 Cl O3 S2 3
C11 H22 N2 O2 [ C11 H22 N2 O2, overall=38.47, db=0.00, mfg=76.94 ] C11 H22 N2 O2 + 214.1687 4.9956665 38.47 (215.176, 11885.71)(216.1794, 2241.03) FindByMolecularFeature C11 H22 N2 O2 3
C11 H3 Cl N O2 S [ C11 H3 Cl N O2 S, overall=39.53, db=0.00, mfg=79.06 ] C11 H3 Cl N O2 S - 247.9599 0.82133335 39.53 (246.9543, 2615.03)(292.957, 4151.55)(293.9596, 963.36)(294.9529, 1519.23) FindByMolecularFeature C11 H3 Cl N O2 S 3
C12 H Cl N3 O8 S5 [ C12 H Cl N3 O8 S5, overall=32.92, db=0.00, mfg=65.84 ] C12 H Cl N3 O8 S5 - 509.802 0.87733334 32.92 (508.7948, 11077.31)(509.8097, 1318.48)(510.792, 5620.24) FindByMolecularFeature C12 H Cl N3 O8 S5 3
C12 H Cl3 N O2 S5 [ C12 H Cl3 N O2 S5, overall=23.06, db=0.00, mfg=46.12 ] C12 H Cl3 N O2 S5 + 455.7654 6.1130004 23.06 (456.7741, 5413.43)(912.5379, 18388.21)(913.5403, 8457.18)(914.5443, 2566.45) FindByMolecularFeature C12 H Cl3 N O2 S5 3
C12 H Cl3 O14 S4 [ C12 H Cl3 O14 S4, overall=21.90, db=0.00, mfg=43.81 ] C12 H Cl3 O14 S4 + 601.7342 0.89133334 21.9 (584.7319, 8498.86)(602.7403, 9741.3) FindByMolecularFeature C12 H Cl3 O14 S4 3
C12 H Cl3 O6 S4 [ C12 H Cl3 O6 S4, overall=22.73, db=0.00, mfg=45.46 ] C12 H Cl3 O6 S4 - 473.7692 0.88233334 22.73 (472.762, 26694.65)(473.765, 1206.12)(474.7587, 16604.66)(475.7572, 489.39)(476.7559, 5779.68)(518.7693, 1941.06) FindByMolecularFeature C12 H Cl3 O6 S4 3
C12 H12 N O3 [ C12 H12 N O3, overall=26.37, db=0.00, mfg=52.74 ] C12 H12 N O3 + 218.0833 1.3973335 26.37 (219.091, 3013.7)(236.1125, 2421.1)(454.201, 3199.04)(455.1949, 1381.36) FindByMolecularFeature C12 H12 N O3 3
C12 H13 N2 O [ C12 H13 N2 O, overall=41.73, db=0.00, mfg=83.46 ] C12 H13 N2 O + 201.1038 1.6206665 41.73 (224.093, 62042.14)(225.096, 8436.19)(202.1138, 1936.27)(403.223, 3174.09) FindByMolecularFeature C12 H13 N2 O 3
C12 H13 N2 O2 [ C12 H13 N2 O2, overall=23.80, db=0.00, mfg=47.59 ] C12 H13 N2 O2 + 217.1 1.627 23.8 (240.0896, 5076.99)(218.1049, 4108.85)(435.1996, 2309.0) FindByMolecularFeature C12 H13 N2 O2 3
C12 H18 O8 [ C12 H18 O8, overall=40.34, db=0.00, mfg=80.68 ] C12 H18 O8 + 290.1003 3.514 40.34 (313.0894, 17786.3)(314.0949, 2577.54)(308.1343, 20372.42)(309.1391, 4298.04)(310.1449, 2430.25) FindByMolecularFeature C12 H18 O8 3
C12 H20 O9 [ C12 H20 O9, overall=23.81, db=0.00, mfg=47.61 ] C12 H20 O9 + 308.1114 3.2246666 23.81 (331.1, 2882.4)(326.1458, 2594.78) FindByMolecularFeature C12 H20 O9 3
C12 H24 O8 +3.6556666 [ C12 H24 O8, overall=48.93, db=0.00, mfg=97.86 ] C12 H24 O8 +3.6556666 + 296.1477 3.6556666 48.93 (319.1369, 51820.09)(320.1407, 6961.12)(321.1455, 732.07)(297.1552, 2818.29)(314.1816, 7055.33) FindByMolecularFeature C12 H24 O8 3
C12 H30 N4 O S2 [ C12 H30 N4 O S2, overall=37.45, db=0.00, mfg=74.90 ] C12 H30 N4 O S2 + 310.1884 4.6269994 37.45 (311.1941, 12633.12)(312.1967, 2581.25)(313.1843, 2583.66) FindByMolecularFeature C12 H30 N4 O S2 3
C12 H4 N O8 S5 [ C12 H4 N O8 S5, overall=32.07, db=0.00, mfg=64.14 ] C12 H4 N O8 S5 - 449.8517 0.8866666 32.07 (958.7044, 2275.65)(959.6887, 1481.26)(448.8419, 10083.03)(449.8435, 4152.63)(450.8355, 6089.97)(430.8339, 10354.0)(431.8343, 3346.91)(432.8329, 3045.41)(433.831, 778.97) FindByMolecularFeature C12 H4 N O8 S5 3
C13 H2 N O6 S5 [ C13 H2 N O6 S5, overall=18.19, db=0.00, mfg=36.38 ] C13 H2 N O6 S5 - 427.8504 0.9023333 18.19 (426.8431, 5932.24)(427.8537, 1464.18)(428.8509, 1444.68) FindByMolecularFeature C13 H2 N O6 S5 3
C13 H22 N4 O +5.903 [ C13 H22 N4 O, overall=40.47, db=0.00, mfg=80.94 ] C13 H22 N4 O +5.903 + 250.1785 5.903 40.47 (251.1858, 11349.32)(252.1889, 2223.44) FindByMolecularFeature C13 H22 N4 O 3
C13 H23 N S2 [ C13 H23 N S2, overall=23.80, db=0.00, mfg=47.59 ] C13 H23 N S2 + 257.1249 1.3953333 23.8 (258.1333, 12776.21)(275.1611, 5944.42) FindByMolecularFeature C13 H23 N S2 3
C13 H24 O5 [ C13 H24 O5, overall=23.51, db=0.00, mfg=47.02 ] C13 H24 O5 + 260.1623 7.816667 23.51 (283.152, 2452.85)(278.1955, 2385.02) FindByMolecularFeature C13 H24 O5 3
C13 H26 N10 S2 [ C13 H26 N10 S2, overall=39.77, db=0.00, mfg=79.55 ] C13 H26 N10 S2 + 386.1808 1.6223332 39.77 (387.1825, 2481.88)(404.2143, 8430.63)(405.2138, 1945.2)(406.1982, 1329.37) FindByMolecularFeature C13 H26 N10 S2 3
C13 H26 N3 O11 [ C13 H26 N3 O11, overall=49.17, db=0.00, mfg=98.33 ] C13 H26 N3 O11 - 400.157 1.3856667 49.17 (799.3072, 2651.9)(800.3106, 932.29)(399.1493, 11027.69)(400.1529, 2995.22)(459.17, 3031.21)(460.1707, 928.22)(445.1553, 217397.3)(446.1582, 38219.07)(447.1626, 11192.39) FindByMolecularFeature C13 H26 N3 O11 3
C13 H26 O3 S2 [ C13 H26 O3 S2, overall=23.80, db=0.00, mfg=47.61 ] C13 H26 O3 S2 + 294.1319 3.8996668 23.8 (317.1213, 8659.09)(295.139, 6467.66)(312.1661, 1383.6) FindByMolecularFeature C13 H26 O3 S2 3
C13 H27 Cl N3 O11 [ C13 H27 Cl N3 O11, overall=48.41, db=0.00, mfg=96.83 ] C13 H27 Cl N3 O11 - 436.1331 1.4050001 48.41 (435.1258, 33122.63)(436.1301, 6104.99)(437.1245, 12741.38)(438.1283, 2186.98)(439.1367, 674.6) FindByMolecularFeature C13 H27 Cl N3 O11 3
C13 H27 Cl N3 O11 -1.5993333 [ C13 H27 Cl N3 O11, overall=48.54, db=0.00, mfg=97.09 ] C13 H27 Cl N3 O11 -1.5993333 - 436.1331 1.5993333 48.54 (435.1258, 51939.86)(436.1297, 9348.88)(437.1252, 19039.91)(438.1298, 2673.49)(439.1377, 1024.48) FindByMolecularFeature C13 H27 Cl N3 O11 3
C13 H28 N11 [ C13 H28 N11, overall=37.13, db=0.00, mfg=74.27 ] C13 H28 N11 + 338.2476 10.618667 37.13 (361.2403, 1417.61)(339.2593, 10613.25)(340.2668, 2348.08) FindByMolecularFeature C13 H28 N11 3
C13 H3 Cl N2 O5 S [ C13 H3 Cl N2 O5 S, overall=35.54, db=0.00, mfg=71.07 ] C13 H3 Cl N2 O5 S - 333.9446 0.82366663 35.54 (332.9374, 2839.25)(333.9385, 957.03)(334.9346, 1467.85) FindByMolecularFeature C13 H3 Cl N2 O5 S 3
C13 H38 N9 O9 +5.987667 [ C13 H38 N9 O9, overall=38.88, db=0.00, mfg=77.77 ] C13 H38 N9 O9 +5.987667 + 464.2789 5.987667 38.88 (465.2862, 14592.01)(466.2889, 3419.06)(946.5781, 3718.76)(947.5823, 1717.48) FindByMolecularFeature C13 H38 N9 O9 3
C14 H Cl O13 [ C14 H Cl O13, overall=41.12, db=0.00, mfg=82.25 ] C14 H Cl O13 + 411.9109 0.8796666 41.12 (434.9001, 47794.45)(435.9014, 3197.42)(436.8967, 16674.51)(846.8012, 3316.05) FindByMolecularFeature C14 H Cl O13 3
C14 H11 [ C14 H11, overall=23.81, db=0.00, mfg=47.62 ] C14 H11 + 179.086 1.4013333 23.81 (202.0753, 2651.0)(180.0926, 4119.31)(359.1822, 4109.34) FindByMolecularFeature C14 H11 3
C14 H13 N12 [ C14 H13 N12, overall=34.61, db=0.00, mfg=69.23 ] C14 H13 N12 + 349.1378 3.1226666 34.61 (372.1273, 8053.24)(350.1449, 9632.03)(351.1522, 2519.19) FindByMolecularFeature C14 H13 N12 3
C14 H20 N2 O6 [ C14 H20 N2 O6, overall=44.61, db=0.00, mfg=89.22 ] C14 H20 N2 O6 + 312.1323 4.199333 44.61 (335.1215, 7046.5)(313.1396, 21926.8)(314.1429, 4430.99)(315.147, 1718.64) FindByMolecularFeature C14 H20 N2 O6 3
C14 H23 N O2 S [ C14 H23 N O2 S, overall=47.57, db=0.00, mfg=95.14 ] C14 H23 N O2 S + 269.1456 5.7466664 47.57 (270.1529, 37770.34)(271.1561, 7525.74)(272.1516, 2907.25) FindByMolecularFeature C14 H23 N O2 S 3
C14 H29 N11 O4 +6.570667 [ C14 H29 N11 O4, overall=34.64, db=0.00, mfg=69.29 ] C14 H29 N11 O4 +6.570667 + 415.2405 6.570667 34.64 (433.2747, 3432.46)(848.5145, 5940.26)(849.5197, 2313.3) FindByMolecularFeature C14 H29 N11 O4 3
C14 O11 S4 [ C14 O11 S4, overall=37.33, db=0.00, mfg=74.66 ] C14 O11 S4 + 471.8324 0.91700006 37.33 (472.8397, 6189.78)(473.8413, 1975.06)(474.8389, 2334.54) FindByMolecularFeature C14 O11 S4 3
C15 H N2 O12 S [ C15 H N2 O12 S, overall=31.03, db=0.00, mfg=62.05 ] C15 H N2 O12 S + 432.9264 6.2226663 31.03 (433.934, 24945.85)(434.9363, 2754.84) FindByMolecularFeature C15 H N2 O12 S 3
C15 H14 N2 O18 S [ C15 H14 N2 O18 S, overall=24.62, db=0.00, mfg=49.24 ] C15 H14 N2 O18 S + 541.9989 6.483333 24.62 (543.0062, 48317.99)(544.007, 2082.08) FindByMolecularFeature C15 H14 N2 O18 S 3
C15 H21 Cl N16 O [ C15 H21 Cl N16 O, overall=34.76, db=0.00, mfg=69.52 ] C15 H21 Cl N16 O - 476.1799 11.649999 34.76 (475.1727, 2112.78)(476.1687, 589.12)(477.1623, 748.42) FindByMolecularFeature C15 H21 Cl N16 O 3
C15 H29 Cl O12 [ C15 H29 Cl O12, overall=48.80, db=0.00, mfg=97.59 ] C15 H29 Cl O12 - 436.1335 1.3743334 48.8 (435.1263, 23256.42)(436.1304, 4080.87)(437.1254, 8149.87)(438.1321, 1317.68)(439.1361, 631.4) FindByMolecularFeature C15 H29 Cl O12 3
C15 H36 N15 O6 [ C15 H36 N15 O6, overall=47.72, db=0.00, mfg=95.43 ] C15 H36 N15 O6 + 522.2974 5.913 47.72 (523.3039, 2261.87)(540.3312, 584717.06)(541.335, 137202.83)(542.3382, 11275.05)(1062.6246, 2371.88)(1063.63, 1236.95) FindByMolecularFeature C15 H36 N15 O6 3
C16 H Cl3 O18 S [ C16 H Cl3 O18 S, overall=33.37, db=0.00, mfg=66.75 ] C16 H Cl3 O18 S + 617.7954 0.88166666 33.37 (618.8024, 13321.4)(619.7965, 3331.35)(620.8005, 12935.02)(635.8319, 1568.65) FindByMolecularFeature C16 H Cl3 O18 S 3
C16 H13 N2 O2 [ C16 H13 N2 O2, overall=30.17, db=0.00, mfg=60.33 ] C16 H13 N2 O2 + 265.0991 3.1063335 30.17 (288.0879, 13280.71)(289.0936, 3549.58)(266.1052, 4696.19) FindByMolecularFeature C16 H13 N2 O2 3
C16 H17 N4 O8 [ C16 H17 N4 O8, overall=42.08, db=0.00, mfg=84.15 ] C16 H17 N4 O8 - 393.1046 5.5873337 42.08 (392.0973, 7174.92)(393.1007, 1306.77) FindByMolecularFeature C16 H17 N4 O8 3
C16 H26 N14 O3 [ C16 H26 N14 O3, overall=41.15, db=0.00, mfg=82.29 ] C16 H26 N14 O3 + 462.2319 3.2853334 41.15 (485.2205, 4028.6)(463.2392, 11451.19)(464.2409, 2898.48)(480.2654, 2205.63) FindByMolecularFeature C16 H26 N14 O3 3
C16 H3 Cl N2 O9 S5 [ C16 H3 Cl N2 O9 S5, overall=38.23, db=0.00, mfg=76.46 ] C16 H3 Cl N2 O9 S5 - 561.8138 0.8743334 38.23 (560.8065, 21482.33)(561.8082, 2069.62)(562.8035, 10193.7)(563.7974, 835.04)(564.7917, 4589.59)(565.809, 856.31) FindByMolecularFeature C16 H3 Cl N2 O9 S5 3
C16 H6 O14 S [ C16 H6 O14 S, overall=31.08, db=0.00, mfg=62.16 ] C16 H6 O14 S + 453.9477 6.281 31.08 (454.955, 79348.41)(455.9581, 4615.63) FindByMolecularFeature C16 H6 O14 S 3
C17 H Cl3 N3 O6 S5 [ C17 H Cl3 N3 O6 S5, overall=23.46, db=0.00, mfg=46.92 ] C17 H Cl3 N3 O6 S5 - 607.7461 0.87866664 23.46 (606.7388, 13746.69)(607.7356, 2546.37)(608.7365, 21594.38)(609.7374, 3083.03)(610.7332, 15639.54)(611.7324, 1589.34)(612.7262, 7409.72)(613.7441, 2027.46)(666.7666, 2602.21) FindByMolecularFeature C17 H Cl3 N3 O6 S5 3
C17 H13 N5 O [ C17 H13 N5 O, overall=40.86, db=0.00, mfg=81.71 ] C17 H13 N5 O + 303.1121 6.212 40.86 (304.1216, 3641.83)(321.1451, 10233.97)(322.1496, 2266.59) FindByMolecularFeature C17 H13 N5 O 3
C17 H36 O3 +12.669999 [ C17 H36 O3, overall=35.00, db=0.00, mfg=70.00 ] C17 H36 O3 +12.669999 + 288.2664 12.669999 35 (311.2566, 2244.5)(289.2742, 4008.86)(290.2757, 1815.19)(306.2999, 5123.64)(307.3036, 1526.6) FindByMolecularFeature C17 H36 O3 3
C17 H38 Cl2 N23 [ C17 H38 Cl2 N23, overall=28.79, db=0.00, mfg=57.58 ] C17 H38 Cl2 N23 + 634.3117 9.263 28.79 (657.2994, 2809.04)(1291.6049, 2068.62)(1292.606, 1679.39)(635.3175, 3527.79)(636.3188, 1438.1)(637.2989, 3028.34)(638.3025, 1351.54)(1269.6221, 4084.77)(1270.6255, 3121.8)(1271.6228, 2375.9) FindByMolecularFeature C17 H38 Cl2 N23 3
C17 H44 N13 O9 [ C17 H44 N13 O9, overall=40.24, db=0.00, mfg=80.48 ] C17 H44 N13 O9 + 574.3397 6.336 40.24 (575.3501, 2915.5)(576.3576, 1930.28)(592.3727, 12720.57)(593.3755, 2686.68) FindByMolecularFeature C17 H44 N13 O9 3
C17 H47 N12 O11 [ C17 H47 N12 O11, overall=45.92, db=0.00, mfg=91.83 ] C17 H47 N12 O11 + 595.3465 6.955667 45.92 (618.3325, 9903.7)(619.332, 4007.73)(620.3384, 2491.07)(596.3539, 380069.5)(597.356, 82550.82)(598.3577, 13760.42)(599.3617, 1712.64) FindByMolecularFeature C17 H47 N12 O11 3
C17 H47 N14 O9 [ C17 H47 N14 O9, overall=48.28, db=0.00, mfg=96.55 ] C17 H47 N14 O9 + 591.3655 6.332667 48.28 (592.3728, 156973.34)(593.3751, 36711.02)(594.3773, 2361.41) FindByMolecularFeature C17 H47 N14 O9 3
C17 H5 Cl3 N O2 S3 [ C17 H5 Cl3 N O2 S3, overall=23.80, db=0.00, mfg=47.61 ] C17 H5 Cl3 N O2 S3 + 455.8546 0.8833334 23.8 (478.8441, 26120.77)(456.8548, 1823.54) FindByMolecularFeature C17 H5 Cl3 N O2 S3 3
C17 H9 N2 O S [ C17 H9 N2 O S, overall=23.80, db=0.00, mfg=47.60 ] C17 H9 N2 O S - 289.0445 0.9623334 23.8 (288.0372, 6547.27)(348.0575, 1135.95) FindByMolecularFeature C17 H9 N2 O S 3
C18 H Cl3 N3 O13 S5 [ C18 H Cl3 N3 O13 S5, overall=23.80, db=0.00, mfg=47.60 ] C18 H Cl3 N3 O13 S5 + 731.7174 0.90466666 23.8 (754.7072, 8090.63)(749.7503, 3885.73) FindByMolecularFeature C18 H Cl3 N3 O13 S5 3
C18 H10 N3 O6 S2 [ C18 H10 N3 O6 S2, overall=46.61, db=0.00, mfg=93.23 ] C18 H10 N3 O6 S2 - 428.0008 5.261333 46.61 (426.9935, 5280.84)(427.9956, 1139.86)(428.9937, 862.94) FindByMolecularFeature C18 H10 N3 O6 S2 3
C18 H19 N13 [ C18 H19 N13, overall=30.50, db=0.00, mfg=61.00 ] C18 H19 N13 + 417.1856 1.4050001 30.5 (440.1772, 1425.49)(418.1926, 11175.57)(419.2044, 3831.49) FindByMolecularFeature C18 H19 N13 3
C18 H29 N3 O3 [ C18 H29 N3 O3, overall=42.25, db=0.00, mfg=84.50 ] C18 H29 N3 O3 + 335.2208 4.9493337 42.25 (336.2281, 16576.66)(337.2316, 3758.56) FindByMolecularFeature C18 H29 N3 O3 3
C18 H34 N3 O13 [ C18 H34 N3 O13, overall=49.30, db=0.00, mfg=98.61 ] C18 H34 N3 O13 - 500.2088 3.289667 49.3 (499.2016, 12999.06)(500.2053, 2929.24)(501.2065, 836.9)(559.2223, 2041.92) FindByMolecularFeature C18 H34 N3 O13 3
C18 H37 N8 O [ C18 H37 N8 O, overall=35.38, db=0.00, mfg=70.76 ] C18 H37 N8 O + 381.3088 11.175334 35.38 (382.3166, 6879.83)(383.3175, 2189.82) FindByMolecularFeature C18 H37 N8 O 3
C18 H4 N O2 S3 [ C18 H4 N O2 S3, overall=36.78, db=0.00, mfg=73.56 ] C18 H4 N O2 S3 - 361.9397 0.82399994 36.78 (360.9324, 3206.37)(361.9348, 1091.33)(362.9324, 1040.95) FindByMolecularFeature C18 H4 N O2 S3 3
C19 H Cl N2 O7 S5 [ C19 H Cl N2 O7 S5, overall=33.49, db=0.00, mfg=66.98 ] C19 H Cl N2 O7 S5 - 563.8106 0.8766667 33.49 (562.8026, 9592.51)(563.807, 1214.3)(564.7917, 5130.46) FindByMolecularFeature C19 H Cl N2 O7 S5 3
C19 H19 Cl N O3 S3 [ C19 H19 Cl N O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C19 H19 Cl N O3 S3 + 440.0215 5.044667 23.81 (463.0107, 3933.38)(458.0554, 2660.17) FindByMolecularFeature C19 H19 Cl N O3 S3 3
C19 H25 N2 S [ C19 H25 N2 S, overall=34.43, db=0.00, mfg=68.86 ] C19 H25 N2 S + 313.1736 3.3146667 34.43 (336.1634, 2277.74)(314.182, 9489.48)(315.1826, 2357.43) FindByMolecularFeature C19 H25 N2 S 3
C19 H31 N15 [ C19 H31 N15, overall=38.31, db=0.00, mfg=76.61 ] C19 H31 N15 + 469.2887 7.160333 38.31 (470.296, 3908.67)(471.2985, 1301.86) FindByMolecularFeature C19 H31 N15 3
C19 H39 Cl N4 O3 S4 [ C19 H39 Cl N4 O3 S4, overall=48.52, db=0.00, mfg=97.04 ] C19 H39 Cl N4 O3 S4 - 534.1587 9.059667 48.52 (533.1514, 6129.74)(534.1538, 1755.19)(535.1492, 3698.68)(536.1537, 1057.37)(537.1506, 679.11) FindByMolecularFeature C19 H39 Cl N4 O3 S4 3
C19 H5 O7 [ C19 H5 O7, overall=31.00, db=0.00, mfg=61.99 ] C19 H5 O7 + 345.0022 0.96999997 31 (346.0095, 17182.59)(347.0152, 5533.53) FindByMolecularFeature C19 H5 O7 3
C19 N2 O7 S5 [ C19 N2 O7 S5, overall=23.81, db=0.00, mfg=47.62 ] C19 N2 O7 S5 + 527.8306 0.9193333 23.81 (550.8195, 3582.96)(545.8647, 3247.73) FindByMolecularFeature C19 N2 O7 S5 3
C20 H12 N12 O14 [ C20 H12 N12 O14, overall=38.76, db=0.00, mfg=77.52 ] C20 H12 N12 O14 + 644.059 6.7456665 38.76 (645.0662, 23887.64)(646.0694, 5638.97) FindByMolecularFeature C20 H12 N12 O14 3
C20 H13 N8 O16 [ C20 H13 N8 O16, overall=30.41, db=0.00, mfg=60.82 ] C20 H13 N8 O16 + 621.0452 6.316 30.41 (622.0526, 30910.53)(623.0555, 2465.74) FindByMolecularFeature C20 H13 N8 O16 3
C20 H26 N S [ C20 H26 N S, overall=35.29, db=0.00, mfg=70.58 ] C20 H26 N S + 312.1795 4.483667 35.29 (335.1666, 2405.03)(313.1868, 11342.93)(314.1886, 2949.75) FindByMolecularFeature C20 H26 N S 3
C20 H38 N3 O11 S3 [ C20 H38 N3 O11 S3, overall=42.98, db=0.00, mfg=85.95 ] C20 H38 N3 O11 S3 - 592.1652 1.3870001 42.98 (591.1579, 11437.69)(592.1625, 2860.85)(593.1635, 2237.98) FindByMolecularFeature C20 H38 N3 O11 S3 3
C20 H41 N8 O2 [ C20 H41 N8 O2, overall=40.19, db=0.00, mfg=80.37 ] C20 H41 N8 O2 + 425.3349 11.172999 40.19 (426.3422, 5986.38)(427.347, 1567.88) FindByMolecularFeature C20 H41 N8 O2 3
C20 H45 N5 O11 [ C20 H45 N5 O11, overall=36.60, db=0.00, mfg=73.19 ] C20 H45 N5 O11 + 531.3123 5.911 36.6 (532.3195, 12979.23)(533.3225, 2131.7) FindByMolecularFeature C20 H45 N5 O11 3
C20 H47 N8 O11 [ C20 H47 N8 O11, overall=35.87, db=0.00, mfg=71.74 ] C20 H47 N8 O11 + 575.3375 6.046 35.87 (576.3448, 12307.92)(577.346, 2190.22) FindByMolecularFeature C20 H47 N8 O11 3
C20 O20 S [ C20 O20 S, overall=24.15, db=0.00, mfg=48.29 ] C20 O20 S + 591.8672 6.332334 24.15 (592.8745, 90271.27)(593.8771, 10387.12) FindByMolecularFeature C20 O20 S 3
C21 H Cl3 N O9 S5 [ C21 H Cl3 N O9 S5, overall=30.93, db=0.00, mfg=61.87 ] C21 H Cl3 N O9 S5 - 675.7357 0.8756666 30.93 (674.7284, 8431.43)(675.714, 1953.52)(676.7239, 13205.44)(677.7212, 2593.81)(678.7206, 9703.01) FindByMolecularFeature C21 H Cl3 N O9 S5 3
C21 H28 N18 O4 -10.396667 [ C21 H28 N18 O4, overall=37.62, db=0.00, mfg=75.25 ] C21 H28 N18 O4 -10.396667 - 596.2532 10.396667 37.62 (595.2459, 3802.43)(596.2498, 1292.34) FindByMolecularFeature C21 H28 N18 O4 3
C21 H33 N14 [ C21 H33 N14, overall=41.48, db=0.00, mfg=82.96 ] C21 H33 N14 + 481.3005 4.7433333 41.48 (482.3078, 10371.61)(483.3106, 2876.77) FindByMolecularFeature C21 H33 N14 3
C21 H37 Cl N10 O12 [ C21 H37 Cl N10 O12, overall=48.21, db=0.00, mfg=96.41 ] C21 H37 Cl N10 O12 - 656.2282 3.3236666 48.21 (655.2206, 24059.47)(656.2244, 6979.73)(657.2202, 8613.46)(658.2232, 2527.14) FindByMolecularFeature C21 H37 Cl N10 O12 3
C21 H38 N2 O6 [ C21 H38 N2 O6, overall=49.43, db=0.00, mfg=98.86 ] C21 H38 N2 O6 - 414.2729 9.708 49.43 (873.5455, 3877.16)(874.5499, 1834.56)(413.2655, 1672.36)(459.2711, 25541.68)(460.2745, 6562.19)(461.2794, 1392.39) FindByMolecularFeature C21 H38 N2 O6 3
C21 H39 Cl N20 S [ C21 H39 Cl N20 S, overall=34.98, db=0.00, mfg=69.97 ] C21 H39 Cl N20 S + 638.3046 9.244 34.98 (639.3119, 3846.97)(640.313, 1529.1)(641.323, 1826.45) FindByMolecularFeature C21 H39 Cl N20 S 3
C22 H N O24 [ C22 H N O24, overall=34.26, db=0.00, mfg=68.53 ] C22 H N O24 + 662.8881 6.2763333 34.26 (663.8954, 7545.95)(664.9002, 2308.43) FindByMolecularFeature C22 H N O24 3
C22 H16 N2 O6 S5 [ C22 H16 N2 O6 S5, overall=43.90, db=0.00, mfg=87.80 ] C22 H16 N2 O6 S5 - 563.962 5.026 43.9 (562.9541, 3151.35)(563.958, 791.1)(564.9488, 859.56)(608.96, 1055.05) FindByMolecularFeature C22 H16 N2 O6 S5 3
C22 H27 N15 O2 [ C22 H27 N15 O2, overall=40.88, db=0.00, mfg=81.77 ] C22 H27 N15 O2 + 533.2467 10.386666 40.88 (534.254, 7699.68)(535.2569, 2278.39) FindByMolecularFeature C22 H27 N15 O2 3
C22 H3 O21 S [ C22 H3 O21 S, overall=32.81, db=0.00, mfg=65.63 ] C22 H3 O21 S + 634.8891 6.794333 32.81 (635.8964, 17874.88)(636.9001, 3319.63) FindByMolecularFeature C22 H3 O21 S 3
C22 H42 Cl N3 S2 [ C22 H42 Cl N3 S2, overall=23.78, db=0.00, mfg=47.57 ] C22 H42 Cl N3 S2 + 447.2524 5.9646664 23.78 (465.2864, 14206.9)(466.2812, 7590.5)(912.5358, 1809.84) FindByMolecularFeature C22 H42 Cl N3 S2 3
C22 H43 N O4 [ C22 H43 N O4, overall=40.69, db=0.00, mfg=81.38 ] C22 H43 N O4 + 385.3193 7.5796666 40.69 (386.3266, 7580.64)(387.3287, 2000.13) FindByMolecularFeature C22 H43 N O4 3
C22 H45 N8 O3 [ C22 H45 N8 O3, overall=39.10, db=0.00, mfg=78.21 ] C22 H45 N8 O3 + 469.3611 11.164333 39.1 (470.3691, 6394.47)(471.3719, 1331.6) FindByMolecularFeature C22 H45 N8 O3 3
C22 H47 Cl N4 S2 [ C22 H47 Cl N4 S2, overall=38.02, db=0.00, mfg=76.04 ] C22 H47 Cl N4 S2 + 466.2944 6.2533336 38.02 (467.3017, 83704.45)(468.3042, 13131.64)(469.2947, 33987.96)(470.2955, 1277.06) FindByMolecularFeature C22 H47 Cl N4 S2 3
C22 H48 N3 O2 S2 -13.110333 [ C22 H48 N3 O2 S2, overall=40.96, db=0.00, mfg=81.93 ] C22 H48 N3 O2 S2 -13.110333 - 450.3179 13.110333 40.96 (449.3106, 4255.57)(450.3132, 1061.6)(451.3136, 869.49) FindByMolecularFeature C22 H48 N3 O2 S2 3
C22 H52 N6 O S4 [ C22 H52 N6 O S4, overall=23.81, db=0.00, mfg=47.62 ] C22 H52 N6 O S4 + 544.309 5.979666 23.81 (545.3158, 2184.81)(1106.6508, 2259.69)(1107.6521, 2044.61) FindByMolecularFeature C22 H52 N6 O S4 3
C23 H N2 O22 [ C23 H N2 O22, overall=36.99, db=0.00, mfg=73.99 ] C23 H N2 O22 + 656.9027 6.836 36.99 (657.91, 16903.25)(658.9133, 4469.82) FindByMolecularFeature C23 H N2 O22 3
C23 H29 Cl O [ C23 H29 Cl O, overall=30.29, db=0.00, mfg=60.58 ] C23 H29 Cl O + 356.1947 3.6476667 30.29 (357.2014, 7445.63)(358.2013, 2486.02)(359.1918, 2331.95) FindByMolecularFeature C23 H29 Cl O 3
C23 H32 +9.891 [ C23 H32, overall=41.75, db=0.00, mfg=83.50 ] C23 H32 +9.891 + 308.2507 9.891 41.75 (309.2579, 14592.14)(310.2602, 3764.99) FindByMolecularFeature C23 H32 3
C23 H52 N4 O12 [ C23 H52 N4 O12, overall=37.14, db=0.00, mfg=74.27 ] C23 H52 N4 O12 + 576.3591 6.579333 37.14 (577.3664, 7721.2)(578.3686, 1614.05) FindByMolecularFeature C23 H52 N4 O12 3
C23 H52 N7 O3 S5 [ C23 H52 N7 O3 S5, overall=39.25, db=0.00, mfg=78.51 ] C23 H52 N7 O3 S5 + 634.277 6.9723334 39.25 (635.2832, 7552.71)(636.2859, 2756.63)(637.2678, 2238.06) FindByMolecularFeature C23 H52 N7 O3 S5 3
C23 H54 N6 O21 S [ C23 H54 N6 O21 S, overall=46.16, db=0.00, mfg=92.32 ] C23 H54 N6 O21 S - 782.3047 3.4533336 46.16 (781.2974, 5818.04)(782.3009, 1819.49)(783.3021, 939.05)(827.3029, 2427.43)(828.3062, 923.52) FindByMolecularFeature C23 H54 N6 O21 S 3
C24 H27 N10 O +7.1660004 [ C24 H27 N10 O, overall=41.18, db=0.00, mfg=82.36 ] C24 H27 N10 O +7.1660004 + 471.2372 7.1660004 41.18 (494.2258, 2284.52)(472.2446, 12231.62)(473.2474, 3450.41) FindByMolecularFeature C24 H27 N10 O 3
C24 H43 N16 O4 [ C24 H43 N16 O4, overall=39.22, db=0.00, mfg=78.45 ] C24 H43 N16 O4 + 619.3652 6.1653333 39.22 (620.3725, 7447.03)(621.374, 2054.81) FindByMolecularFeature C24 H43 N16 O4 3
C24 H44 O18 +3.3333333 [ C24 H44 O18, overall=49.63, db=0.00, mfg=99.26 ] C24 H44 O18 +3.3333333 + 620.253 3.3333333 49.63 (603.2484, 4110.51)(604.255, 1788.67)(643.2423, 218282.88)(644.2452, 58149.62)(645.2489, 16922.62)(646.2528, 3947.81)(1263.4932, 9838.45)(1264.4951, 5645.8)(1265.5006, 2304.6)(621.2604, 9431.11)(622.264, 2641.14)(638.2868, 68397.52)(639.2893, 19987.49)(640.2908, 5895.81) FindByMolecularFeature C24 H44 O18 3
C25 H28 N23 O7 [ C25 H28 N23 O7, overall=37.09, db=0.00, mfg=74.17 ] C25 H28 N23 O7 - 762.2537 6.9513335 37.09 (761.2472, 2260.11)(762.2489, 874.62) FindByMolecularFeature C25 H28 N23 O7 3
C25 H44 Cl2 N O S [ C25 H44 Cl2 N O S, overall=23.81, db=0.00, mfg=47.62 ] C25 H44 Cl2 N O S - 476.2488 10.591666 23.81 (475.2431, 2374.01)(535.2659, 891.51)(521.2438, 1586.56) FindByMolecularFeature C25 H44 Cl2 N O S 3
C25 H51 N8 O3 +11.442666 [ C25 H51 N8 O3, overall=34.30, db=0.00, mfg=68.61 ] C25 H51 N8 O3 +11.442666 + 511.4078 11.442666 34.3 (512.4151, 4033.93)(513.4211, 1516.93) FindByMolecularFeature C25 H51 N8 O3 3
C25 H59 Cl2 N12 O19 [ C25 H59 Cl2 N12 O19, overall=29.91, db=0.00, mfg=59.82 ] C25 H59 Cl2 N12 O19 - 901.3387 0.89033335 29.91 (900.3314, 3283.97)(901.3411, 1654.52)(902.3244, 2658.48) FindByMolecularFeature C25 H59 Cl2 N12 O19 3
C26 H25 N11 O3 [ C26 H25 N11 O3, overall=38.70, db=0.00, mfg=77.40 ] C26 H25 N11 O3 - 539.2153 8.574333 38.7 (538.208, 3572.54)(539.2098, 995.73) FindByMolecularFeature C26 H25 N11 O3 3
C26 H27 N11 O4 -8.31 [ C26 H27 N11 O4, overall=37.62, db=0.00, mfg=75.23 ] C26 H27 N11 O4 -8.31 - 557.2242 8.31 37.62 (556.2173, 2941.89)(557.2195, 1103.42) FindByMolecularFeature C26 H27 N11 O4 3
C26 H36 N20 O11 [ C26 H36 N20 O11, overall=34.87, db=0.00, mfg=69.73 ] C26 H36 N20 O11 + 804.2874 3.4453335 34.87 (805.2946, 6474.43)(806.2985, 2602.36) FindByMolecularFeature C26 H36 N20 O11 3
C26 H44 N7 O14 [ C26 H44 N7 O14, overall=49.16, db=0.00, mfg=98.33 ] C26 H44 N7 O14 + 678.2947 3.7916667 49.16 (701.284, 42620.02)(702.2876, 13862.18)(703.291, 3339.09)(679.303, 1965.05)(696.328, 6873.42)(697.3321, 2380.03) FindByMolecularFeature C26 H44 N7 O14 3
C27 H2 O18 S [ C27 H2 O18 S, overall=32.77, db=0.00, mfg=65.54 ] C27 H2 O18 S + 645.8958 6.8123336 32.77 (646.9031, 19007.62)(647.9065, 4376.1) FindByMolecularFeature C27 H2 O18 S 3
C27 H38 Cl O S3 [ C27 H38 Cl O S3, overall=28.71, db=0.00, mfg=57.41 ] C27 H38 Cl O S3 - 509.1742 1.381 28.71 (508.1668, 3746.43)(509.1719, 1095.41)(510.181, 2130.83)(568.1875, 955.67) FindByMolecularFeature C27 H38 Cl O S3 3
C27 H40 N4 O [ C27 H40 N4 O, overall=39.02, db=0.00, mfg=78.05 ] C27 H40 N4 O + 436.3196 8.263667 39.02 (459.3072, 2467.89)(437.325, 2941.94)(454.3535, 7012.39)(455.3561, 2443.74) FindByMolecularFeature C27 H40 N4 O 3
C27 H48 N9 O11 [ C27 H48 N9 O11, overall=49.50, db=0.00, mfg=99.01 ] C27 H48 N9 O11 + 674.347 3.3950002 49.5 (675.3546, 64611.32)(676.358, 21644.45)(677.36, 5684.82) FindByMolecularFeature C27 H48 N9 O11 3
C27 H55 N30 O3 [ C27 H55 N30 O3, overall=36.06, db=0.00, mfg=72.11 ] C27 H55 N30 O3 + 847.507 6.597 36.06 (848.5142, 13363.7)(849.5171, 5813.62) FindByMolecularFeature C27 H55 N30 O3 3
C27 H55 N8 O4 [ C27 H55 N8 O4, overall=39.10, db=0.00, mfg=78.20 ] C27 H55 N8 O4 + 555.4347 12.572 39.1 (556.442, 17274.6)(557.4457, 4871.67) FindByMolecularFeature C27 H55 N8 O4 3
C28 H14 N14 O11 [ C28 H14 N14 O11, overall=36.84, db=0.00, mfg=73.69 ] C28 H14 N14 O11 + 722.0949 6.520334 36.84 (723.103, 7374.37)(724.1055, 2505.71) FindByMolecularFeature C28 H14 N14 O11 3
C28 H19 N12 O2 [ C28 H19 N12 O2, overall=38.93, db=0.00, mfg=77.86 ] C28 H19 N12 O2 + 555.1759 3.4259999 38.93 (578.1684, 1647.53)(556.1826, 6795.45)(557.1866, 2173.39) FindByMolecularFeature C28 H19 N12 O2 3
C28 H47 Cl N O S [ C28 H47 Cl N O S, overall=39.05, db=0.00, mfg=78.10 ] C28 H47 Cl N O S - 480.3062 9.707334 39.05 (479.2989, 2051.47)(480.3011, 753.7)(481.2984, 1021.68) FindByMolecularFeature C28 H47 Cl N O S 3
C29 H12 N5 O7 S2 [ C29 H12 N5 O7 S2, overall=46.15, db=0.00, mfg=92.30 ] C29 H12 N5 O7 S2 - 606.0171 5.603333 46.15 (605.0099, 10147.08)(606.013, 3720.86)(607.0136, 1800.61) FindByMolecularFeature C29 H12 N5 O7 S2 3
C29 H24 N4 O2 [ C29 H24 N4 O2, overall=39.40, db=0.00, mfg=78.80 ] C29 H24 N4 O2 - 460.1896 8.397667 39.4 (459.1821, 1826.01)(505.1879, 5235.63)(506.1908, 1688.79) FindByMolecularFeature C29 H24 N4 O2 3
C29 H28 Cl2 N4 O -9.690333 [ C29 H28 Cl2 N4 O, overall=47.07, db=0.00, mfg=94.14 ] C29 H28 Cl2 N4 O -9.690333 - 518.1637 9.690333 47.07 (517.1564, 5147.65)(518.158, 1469.7)(519.1541, 3290.62)(520.1571, 1188.21)(521.1538, 467.99) FindByMolecularFeature C29 H28 Cl2 N4 O 3
C29 H38 N13 O3 [ C29 H38 N13 O3, overall=38.25, db=0.00, mfg=76.50 ] C29 H38 N13 O3 + 616.3227 9.203334 38.25 (639.3129, 2157.02)(617.33, 52768.52)(618.3331, 18814.68) FindByMolecularFeature C29 H38 N13 O3 3
C29 H45 N2 S [ C29 H45 N2 S, overall=31.80, db=0.00, mfg=63.61 ] C29 H45 N2 S + 453.3304 10.610667 31.8 (454.3377, 4130.8)(455.3406, 1866.62) FindByMolecularFeature C29 H45 N2 S 3
C29 H53 N12 [ C29 H53 N12, overall=39.38, db=0.00, mfg=78.76 ] C29 H53 N12 + 569.4512 12.829333 39.38 (570.4585, 3820.08)(571.4617, 1374.9) FindByMolecularFeature C29 H53 N12 3
C3 H11 N4 O S [ C3 H11 N4 O S, overall=22.90, db=0.00, mfg=45.80 ] C3 H11 N4 O S + 151.0592 1.3979999 22.9 (152.0665, 8969.53)(153.0662, 3422.54)(154.0585, 3729.74)(169.0986, 2408.79)(320.1521, 5214.96)(321.1587, 2463.7)(322.1505, 2677.66) FindByMolecularFeature C3 H11 N4 O S 3
C3 H2 Cl2 N2 O S4 [ C3 H2 Cl2 N2 O S4, overall=23.55, db=0.00, mfg=47.09 ] C3 H2 Cl2 N2 O S4 + 279.8423 0.89433336 23.55 (582.6769, 6158.06)(280.8496, 18749.91) FindByMolecularFeature C3 H2 Cl2 N2 O S4 3
C3 H3 N O4 S [ C3 H3 N O4 S, overall=33.83, db=0.00, mfg=67.66 ] C3 H3 N O4 S + 148.9793 0.83833337 33.83 (167.0131, 16008.53)(168.016, 1334.73)(298.9665, 5264.31) FindByMolecularFeature C3 H3 N O4 S 3
C3 H4 Cl2 S3 [ C3 H4 Cl2 S3, overall=34.85, db=0.00, mfg=69.71 ] C3 H4 Cl2 S3 + 205.8873 0.89166665 34.85 (206.8948, 133829.8)(207.8986, 1982.95)(208.8918, 82475.77) FindByMolecularFeature C3 H4 Cl2 S3 3
C3 H5 N [ C3 H5 N, overall=43.82, db=0.00, mfg=87.64 ] C3 H5 N + 55.0419 3.592 43.82 (56.0493, 59792.6)(57.0523, 2580.8)(111.0912, 2203.46) FindByMolecularFeature C3 H5 N 3
C30 H23 N5 [ C30 H23 N5, overall=39.81, db=0.00, mfg=79.63 ] C30 H23 N5 + 453.1955 1.6220001 39.81 (476.1774, 1374.43)(454.2028, 5090.65)(455.2048, 1641.99)(471.2282, 1903.45) FindByMolecularFeature C30 H23 N5 3
C30 H25 [ C30 H25, overall=38.11, db=0.00, mfg=76.22 ] C30 H25 + 385.1951 3.2663333 38.11 (386.2034, 5731.91)(387.2041, 1753.91)(403.2299, 5580.98) FindByMolecularFeature C30 H25 3
C30 H25 Cl N4 [ C30 H25 Cl N4, overall=33.24, db=0.00, mfg=66.47 ] C30 H25 Cl N4 - 476.1789 11.504666 33.24 (475.1716, 2147.1)(476.1721, 903.81)(477.1605, 816.64) FindByMolecularFeature C30 H25 Cl N4 3
C30 H28 N4 O4 [ C30 H28 N4 O4, overall=45.16, db=0.00, mfg=90.32 ] C30 H28 N4 O4 - 508.2107 9.06 45.16 (507.2036, 5247.83)(508.2071, 2060.08)(509.2099, 735.43)(553.2066, 1040.8) FindByMolecularFeature C30 H28 N4 O4 3
C30 H44 N4 O4 [ C30 H44 N4 O4, overall=37.01, db=0.00, mfg=74.01 ] C30 H44 N4 O4 - 524.3366 13.722667 37.01 (523.3306, 1404.93)(569.3341, 1992.13)(570.3372, 781.26) FindByMolecularFeature C30 H44 N4 O4 3
C30 H54 O23 [ C30 H54 O23, overall=49.25, db=0.00, mfg=98.49 ] C30 H54 O23 + 782.3058 3.1666667 49.25 (765.3028, 4038.38)(766.3047, 1501.24)(805.2953, 57064.25)(806.2982, 20329.24)(807.3005, 7289.45)(808.3036, 1397.97)(783.3126, 12080.96)(784.3153, 4189.33)(785.318, 1379.53)(800.3388, 14622.94)(801.3423, 4731.4)(802.3426, 1928.85) FindByMolecularFeature C30 H54 O23 3
C30 H54 O23 -3.1556666 [ C30 H54 O23, overall=48.56, db=0.00, mfg=97.13 ] C30 H54 O23 -3.1556666 - 782.3049 3.1556666 48.56 (781.2978, 4687.92)(782.3005, 1650.91)(783.3063, 912.36)(827.3032, 9644.39)(828.3061, 3232.93)(829.3104, 1177.83) FindByMolecularFeature C30 H54 O23 3
C31 H24 Cl N O30 S -0.69733334 [ C31 H24 Cl N O30 S, overall=38.28, db=0.00, mfg=76.56 ] C31 H24 Cl N O30 S -0.69733334 - 956.9803 0.69733334 38.28 (955.973, 20085.73)(956.9762, 4107.36)(957.9708, 7500.53) FindByMolecularFeature C31 H24 Cl N O30 S 3
C31 H37 N28 O2 [ C31 H37 N28 O2, overall=35.31, db=0.00, mfg=70.62 ] C31 H37 N28 O2 + 833.3648 6.881 35.31 (834.3721, 5268.27)(835.3763, 2257.56) FindByMolecularFeature C31 H37 N28 O2 3
C31 H44 N5 O4 [ C31 H44 N5 O4, overall=38.58, db=0.00, mfg=77.17 ] C31 H44 N5 O4 + 550.3391 12.347333 38.58 (551.346, 8870.14)(552.3497, 2901.68) FindByMolecularFeature C31 H44 N5 O4 3
C31 H67 Cl2 N11 O S [ C31 H67 Cl2 N11 O S, overall=30.49, db=0.00, mfg=60.98 ] C31 H67 Cl2 N11 O S - 711.4602 0.89333326 30.49 (710.4529, 6598.27)(711.4639, 1581.67)(712.4544, 4404.97) FindByMolecularFeature C31 H67 Cl2 N11 O S 3
C32 H13 N7 O29 [ C32 H13 N7 O29, overall=31.02, db=0.00, mfg=62.04 ] C32 H13 N7 O29 - 958.9767 0.9126666 31.02 (957.9695, 5793.27)(958.9722, 1324.35) FindByMolecularFeature C32 H13 N7 O29 3
C32 H34 N5 O3 [ C32 H34 N5 O3, overall=35.08, db=0.00, mfg=70.16 ] C32 H34 N5 O3 + 536.2677 3.418 35.08 (559.256, 1954.49)(537.2749, 3109.23)(538.2742, 1155.36) FindByMolecularFeature C32 H34 N5 O3 3
C32 H38 N11 O4 [ C32 H38 N11 O4, overall=43.90, db=0.00, mfg=87.79 ] C32 H38 N11 O4 + 640.3107 7.7893333 43.9 (663.2997, 6127.55)(664.2999, 2839.39)(665.3147, 1787.32)(641.3181, 8126.39)(642.3185, 3391.1)(643.3291, 1013.78) FindByMolecularFeature C32 H38 N11 O4 3
C32 H40 N4 O4 [ C32 H40 N4 O4, overall=48.18, db=0.00, mfg=96.36 ] C32 H40 N4 O4 + 544.3049 8.927001 48.18 (567.2942, 3820.25)(568.2984, 1532.71)(545.3122, 16708.74)(546.3158, 6057.61)(547.3205, 1660.47) FindByMolecularFeature C32 H40 N4 O4 3
C32 H42 N11 O2 [ C32 H42 N11 O2, overall=36.21, db=0.00, mfg=72.42 ] C32 H42 N11 O2 + 612.351 7.6436667 36.21 (613.3583, 6124.34)(614.3632, 2428.33) FindByMolecularFeature C32 H42 N11 O2 3
C32 H44 Cl3 N26 O5 [ C32 H44 Cl3 N26 O5, overall=23.81, db=0.00, mfg=47.62 ] C32 H44 Cl3 N26 O5 - 977.311 0.8883333 23.81 (976.3037, 3933.12)(977.2974, 3140.13)(978.2923, 4664.97)(958.2875, 2566.47) FindByMolecularFeature C32 H44 Cl3 N26 O5 3
C32 H61 N15 O2 [ C32 H61 N15 O2, overall=37.37, db=0.00, mfg=74.73 ] C32 H61 N15 O2 + 687.5126 12.474667 37.37 (688.5199, 10449.69)(689.5232, 4080.17) FindByMolecularFeature C32 H61 N15 O2 3
C32 H62 N3 O18 S2 [ C32 H62 N3 O18 S2, overall=45.23, db=0.00, mfg=90.45 ] C32 H62 N3 O18 S2 - 840.3468 3.5696666 45.23 (839.3391, 6997.6)(840.343, 2604.68)(841.3451, 1281.87)(885.3444, 1806.21)(886.3486, 1124.43) FindByMolecularFeature C32 H62 N3 O18 S2 3
C32 H68 N3 O19 [ C32 H68 N3 O19, overall=47.93, db=0.00, mfg=95.85 ] C32 H68 N3 O19 - 798.4442 5.645334 47.93 (797.4369, 7902.06)(798.4408, 3222.01)(799.4435, 1071.6) FindByMolecularFeature C32 H68 N3 O19 3
C32 H71 N11 S5 [ C32 H71 N11 S5, overall=23.81, db=0.00, mfg=47.62 ] C32 H71 N11 S5 - 769.4483 0.889 23.81 (768.4418, 5188.8)(769.44, 3426.19)(770.4379, 3805.87)(828.4636, 4135.07) FindByMolecularFeature C32 H71 N11 S5 3
C33 H40 N7 O S3 [ C33 H40 N7 O S3, overall=45.34, db=0.00, mfg=90.69 ] C33 H40 N7 O S3 + 646.2452 9.100333 45.34 (669.2353, 2343.13)(647.2525, 15973.23)(648.2552, 7235.96)(649.2556, 4454.48)(650.253, 684.41) FindByMolecularFeature C33 H40 N7 O S3 3
C33 H43 Cl O11 S [ C33 H43 Cl O11 S, overall=35.47, db=0.00, mfg=70.93 ] C33 H43 Cl O11 S - 682.2191 6.9253335 35.47 (681.2127, 2784.95)(682.2166, 1033.01)(683.2198, 1310.44)(741.2266, 801.52) FindByMolecularFeature C33 H43 Cl O11 S 3
C34 H45 N13 [ C34 H45 N13, overall=33.57, db=0.00, mfg=67.15 ] C34 H45 N13 + 635.3895 7.1753335 33.57 (636.3985, 3567.77)(637.4002, 1745.44) FindByMolecularFeature C34 H45 N13 3
C34 H47 Cl N4 O S2 [ C34 H47 Cl N4 O S2, overall=41.42, db=0.00, mfg=82.83 ] C34 H47 Cl N4 O S2 - 626.2861 6.956333 41.42 (625.2788, 5210.13)(626.2815, 2637.68)(627.2817, 3299.59)(628.2823, 1149.91) FindByMolecularFeature C34 H47 Cl N4 O S2 3
C34 H73 N4 [ C34 H73 N4, overall=23.41, db=0.00, mfg=46.82 ] C34 H73 N4 - 537.5854 0.89400005 23.41 (1134.1718, 2148.7)(536.5769, 4798.55) FindByMolecularFeature C34 H73 N4 3
C35 H38 N8 O4 [ C35 H38 N8 O4, overall=36.55, db=0.00, mfg=73.10 ] C35 H38 N8 O4 + 634.3009 7.1806664 36.55 (635.3082, 5360.56)(636.3119, 2178.55) FindByMolecularFeature C35 H38 N8 O4 3
C35 H44 N O8 [ C35 H44 N O8, overall=46.01, db=0.00, mfg=92.02 ] C35 H44 N O8 + 606.3052 7.898333 46.01 (629.2936, 2542.85)(607.3126, 16692.17)(608.3162, 6988.29)(609.3223, 2136.42) FindByMolecularFeature C35 H44 N O8 3
C35 H63 N7 O10 S [ C35 H63 N7 O10 S, overall=47.64, db=0.00, mfg=95.27 ] C35 H63 N7 O10 S + 773.4363 7.674 47.64 (774.4436, 6728.0)(775.4464, 2919.66)(776.4456, 1212.89) FindByMolecularFeature C35 H63 N7 O10 S 3
C36 H49 N2 O2 S3 [ C36 H49 N2 O2 S3, overall=43.23, db=0.00, mfg=86.45 ] C36 H49 N2 O2 S3 + 637.2947 9.038 43.23 (638.3019, 5394.8)(639.3049, 2481.97)(640.3044, 1529.05) FindByMolecularFeature C36 H49 N2 O2 S3 3
C36 H58 N27 [ C36 H58 N27, overall=33.35, db=0.00, mfg=66.70 ] C36 H58 N27 - 868.5345 10.587334 33.35 (867.5286, 2361.2)(868.5321, 1244.89)(927.5421, 1187.51)(928.5465, 816.94) FindByMolecularFeature C36 H58 N27 3
C36 H63 N5 O S [ C36 H63 N5 O S, overall=30.34, db=0.00, mfg=60.69 ] C36 H63 N5 O S + 613.4772 12.750999 30.34 (614.4828, 2845.96)(615.4848, 1598.64) FindByMolecularFeature C36 H63 N5 O S 3
C36 H69 Cl N6 O4 S [ C36 H69 Cl N6 O4 S, overall=34.56, db=0.00, mfg=69.12 ] C36 H69 Cl N6 O4 S - 716.4798 0.8923333 34.56 (715.4725, 4509.32)(716.473, 2735.36)(717.4693, 3098.77) FindByMolecularFeature C36 H69 Cl N6 O4 S 3
C36 H75 Cl2 N5 S [ C36 H75 Cl2 N5 S, overall=36.50, db=0.00, mfg=73.01 ] C36 H75 Cl2 N5 S - 679.5129 0.89066666 36.5 (678.5057, 22912.55)(679.5049, 8308.17)(680.5027, 16749.25)(681.5043, 3874.5)(682.5014, 8306.63) FindByMolecularFeature C36 H75 Cl2 N5 S 3
C38 H52 Cl N17 O4 S3 [ C38 H52 Cl N17 O4 S3, overall=29.43, db=0.00, mfg=58.86 ] C38 H52 Cl N17 O4 S3 - 941.3091 0.8893333 29.43 (940.3171, 2220.04)(941.3334, 1463.65)(942.305, 1857.19)(943.3133, 440.88) FindByMolecularFeature C38 H52 Cl N17 O4 S3 3
C38 H76 Cl N [ C38 H76 Cl N, overall=23.81, db=0.00, mfg=47.61 ] C38 H76 Cl N - 581.5667 0.89433336 23.81 (1208.137, 859.87)(1209.1421, 1008.41)(1210.1292, 1394.46)(1211.1212, 1055.94)(580.5593, 14120.48) FindByMolecularFeature C38 H76 Cl N 3
C39 H68 N9 O13 [ C39 H68 N9 O13, overall=47.75, db=0.00, mfg=95.50 ] C39 H68 N9 O13 - 870.4934 7.7636666 47.75 (869.4861, 9696.18)(870.489, 4577.91)(871.4917, 1715.09) FindByMolecularFeature C39 H68 N9 O13 3
C39 H80 Cl N6 [ C39 H80 Cl N6, overall=23.78, db=0.00, mfg=47.56 ] C39 H80 Cl N6 - 667.6102 0.8833334 23.78 (666.6029, 3322.98)(667.5968, 1123.45)(668.5881, 2022.89)(712.6113, 2022.08) FindByMolecularFeature C39 H80 Cl N6 3
C39 H83 Cl2 N4 O S3 [ C39 H83 Cl2 N4 O S3, overall=23.81, db=0.00, mfg=47.61 ] C39 H83 Cl2 N4 O S3 - 789.5086 0.886 23.81 (788.5034, 2645.57)(848.5214, 3495.89) FindByMolecularFeature C39 H83 Cl2 N4 O S3 3
C39 H84 N6 O2 S3 [ C39 H84 N6 O2 S3, overall=39.32, db=0.00, mfg=78.65 ] C39 H84 N6 O2 S3 - 764.5823 14.094001 39.32 (763.575, 2219.75)(764.5775, 1305.95)(765.5758, 909.92) FindByMolecularFeature C39 H84 N6 O2 S3 3
C4 H12 N3 O3 [ C4 H12 N3 O3, overall=23.78, db=0.00, mfg=47.55 ] C4 H12 N3 O3 + 150.0898 2.1406667 23.78 (173.0793, 7599.25)(151.0967, 7184.39)(168.1218, 1841.76) FindByMolecularFeature C4 H12 N3 O3 3
C4 H13 N2 O S [ C4 H13 N2 O S, overall=34.51, db=0.00, mfg=69.01 ] C4 H13 N2 O S + 137.0752 2.6683333 34.51 (138.0811, 45939.55)(139.0842, 4440.27) FindByMolecularFeature C4 H13 N2 O S 3
C4 H4 N O7 S2 [ C4 H4 N O7 S2, overall=23.89, db=0.00, mfg=47.77 ] C4 H4 N O7 S2 + 241.9431 0.8653334 23.89 (264.9338, 3018.01)(506.8746, 11028.68)(242.9505, 8709.27)(243.9573, 1497.18) FindByMolecularFeature C4 H4 N O7 S2 3
C4 H6 O2 S [ C4 H6 O2 S, overall=38.46, db=0.00, mfg=76.91 ] C4 H6 O2 S + 118.0089 1.3953334 38.46 (119.0161, 31215.89)(120.021, 1508.31) FindByMolecularFeature C4 H6 O2 S 3
C4 H7 N5 O2 S3 [ C4 H7 N5 O2 S3, overall=38.41, db=0.00, mfg=76.83 ] C4 H7 N5 O2 S3 + 252.9757 0.8376667 38.41 (253.983, 39191.59)(254.984, 8883.58)(255.9798, 7268.71) FindByMolecularFeature C4 H7 N5 O2 S3 3
C40 H40 N O3 S2 [ C40 H40 N O3 S2, overall=44.95, db=0.00, mfg=89.89 ] C40 H40 N O3 S2 + 646.2447 9.044333 44.95 (669.2359, 1510.18)(647.252, 8170.85)(648.2543, 3978.19)(649.2524, 2007.4) FindByMolecularFeature C40 H40 N O3 S2 3
C40 H74 N14 O14 [ C40 H74 N14 O14, overall=47.87, db=0.00, mfg=95.74 ] C40 H74 N14 O14 - 974.5513 5.9896665 47.87 (973.544, 7259.0)(974.5452, 3591.93)(975.5498, 1299.5) FindByMolecularFeature C40 H74 N14 O14 3
C40 H83 N3 O S [ C40 H83 N3 O S, overall=24.63, db=0.00, mfg=49.27 ] C40 H83 N3 O S - 653.6205 0.88199997 24.63 (652.6132, 3470.25)(653.6353, 1914.93) FindByMolecularFeature C40 H83 N3 O S 3
C41 H37 N4 O2 S [ C41 H37 N4 O2 S, overall=45.77, db=0.00, mfg=91.54 ] C41 H37 N4 O2 S + 649.2642 6.956 45.77 (650.2715, 5946.48)(651.2738, 2767.49)(652.275, 1296.69) FindByMolecularFeature C41 H37 N4 O2 S 3
C41 H70 N13 O3 [ C41 H70 N13 O3, overall=31.46, db=0.00, mfg=62.92 ] C41 H70 N13 O3 + 792.5718 10.611667 31.46 (775.5675, 1811.36)(793.5797, 2849.13)(794.5819, 1746.6) FindByMolecularFeature C41 H70 N13 O3 3
C41 H70 N19 O4 [ C41 H70 N19 O4, overall=32.41, db=0.00, mfg=64.82 ] C41 H70 N19 O4 - 892.5856 13.7196665 32.41 (891.5784, 2820.71)(892.5813, 1587.5) FindByMolecularFeature C41 H70 N19 O4 3
C42 H30 N10 [ C42 H30 N10, overall=25.23, db=0.00, mfg=50.46 ] C42 H30 N10 - 674.2623 6.9513335 25.23 (673.2567, 2726.42)(674.2703, 1490.11) FindByMolecularFeature C42 H30 N10 3
C42 H42 N3 [ C42 H42 N3, overall=45.26, db=0.00, mfg=90.52 ] C42 H42 N3 + 588.3367 6.110333 45.26 (589.34, 1464.84)(606.3707, 623885.9)(607.3764, 259134.11)(608.3805, 38139.02)(609.3801, 2120.92) FindByMolecularFeature C42 H42 N3 3
C42 H69 Cl2 N6 S3 [ C42 H69 Cl2 N6 S3, overall=30.01, db=0.00, mfg=60.01 ] C42 H69 Cl2 N6 S3 - 823.4155 0.8916667 30.01 (822.4116, 6734.97)(823.4121, 4476.9)(824.3926, 8539.84)(825.4054, 4152.53) FindByMolecularFeature C42 H69 Cl2 N6 S3 3
C43 H50 Cl N13 O4 S [ C43 H50 Cl N13 O4 S, overall=31.58, db=0.00, mfg=63.16 ] C43 H50 Cl N13 O4 S - 879.3516 0.8899999 31.58 (878.3443, 3884.0)(879.344, 2526.78)(880.3505, 2738.77) FindByMolecularFeature C43 H50 Cl N13 O4 S 3
C43 H79 Cl N5 O4 [ C43 H79 Cl N5 O4, overall=37.09, db=0.00, mfg=74.19 ] C43 H79 Cl N5 O4 - 764.5813 13.725666 37.09 (763.5745, 2936.29)(764.5773, 1871.01)(765.5757, 1498.91) FindByMolecularFeature C43 H79 Cl N5 O4 3
C44 H24 Cl N3 [ C44 H24 Cl N3, overall=42.67, db=0.00, mfg=85.34 ] C44 H24 Cl N3 + 629.1666 12.864667 42.67 (630.1739, 6889.79)(631.1739, 4068.46)(632.1724, 2897.52)(633.1718, 1280.72) FindByMolecularFeature C44 H24 Cl N3 3
C44 H36 N7 O [ C44 H36 N7 O, overall=26.17, db=0.00, mfg=52.33 ] C44 H36 N7 O - 678.294 6.9519997 26.17 (677.2861, 2026.84)(678.3026, 1317.85) FindByMolecularFeature C44 H36 N7 O 3
C44 H64 Cl N5 O2 S [ C44 H64 Cl N5 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C44 H64 Cl N5 O2 S - 761.4399 0.89133334 23.81 (760.4326, 3603.27)(761.4261, 2863.29)(762.4319, 3680.61)(806.4451, 6426.56) FindByMolecularFeature C44 H64 Cl N5 O2 S 3
C44 H67 O [ C44 H67 O, overall=23.81, db=0.00, mfg=47.62 ] C44 H67 O - 611.5159 0.89299995 23.81 (610.5119, 3702.21)(656.5124, 6694.15)(657.5123, 4341.79)(658.5162, 5177.79) FindByMolecularFeature C44 H67 O 3
C44 H84 N3 O2 S3 [ C44 H84 N3 O2 S3, overall=44.15, db=0.00, mfg=88.30 ] C44 H84 N3 O2 S3 + 782.5693 9.730666 44.15 (765.5666, 1759.27)(805.5585, 84489.63)(806.5612, 42924.53)(807.5691, 26005.28)(808.5742, 10311.63)(809.579, 3021.56)(783.5764, 5981.63)(784.5802, 3766.84) FindByMolecularFeature C44 H84 N3 O2 S3 3
C44 H93 N2 O2 [ C44 H93 N2 O2, overall=20.21, db=0.00, mfg=40.43 ] C44 H93 N2 O2 - 681.7228 0.87700003 20.21 (680.7155, 5305.08)(681.7368, 2027.91) FindByMolecularFeature C44 H93 N2 O2 3
C45 H80 N6 O S5 [ C45 H80 N6 O S5, overall=38.39, db=0.00, mfg=76.79 ] C45 H80 N6 O S5 + 880.499 10.612333 38.39 (903.4954, 1434.24)(881.5068, 4630.22)(882.5103, 2634.66)(883.5056, 2316.07) FindByMolecularFeature C45 H80 N6 O S5 3
C45 H82 O2 S2 -14.086667 [ C45 H82 O2 S2, overall=35.80, db=0.00, mfg=71.60 ] C45 H82 O2 S2 -14.086667 - 718.5769 14.086667 35.8 (717.5702, 944.68)(763.5755, 1745.81)(764.5771, 1260.63)(765.5776, 881.29) FindByMolecularFeature C45 H82 O2 S2 3
C46 H16 N O2 [ C46 H16 N O2, overall=27.88, db=0.00, mfg=55.76 ] C46 H16 N O2 + 614.1197 12.3359995 27.88 (637.1094, 3535.23)(638.1087, 2280.6)(632.1545, 2516.33)(633.154, 1530.42) FindByMolecularFeature C46 H16 N O2 3
C49 H49 N6 O7 [ C49 H49 N6 O7, overall=48.25, db=0.00, mfg=96.50 ] C49 H49 N6 O7 - 833.366 6.9153333 48.25 (832.3587, 4427.1)(833.3621, 2282.31)(834.3648, 799.96) FindByMolecularFeature C49 H49 N6 O7 3
C49 H65 N9 O2 [ C49 H65 N9 O2, overall=47.83, db=0.00, mfg=95.66 ] C49 H65 N9 O2 + 811.5252 10.612 47.83 (834.5091, 2355.08)(835.5097, 1558.26)(829.5607, 14285.21)(830.5613, 7905.98)(831.5653, 2404.91) FindByMolecularFeature C49 H65 N9 O2 3
C49 H76 N4 O6 [ C49 H76 N4 O6, overall=49.75, db=0.00, mfg=99.50 ] C49 H76 N4 O6 + 816.5766 9.076667 49.75 (839.5663, 548544.75)(840.5692, 314055.0)(841.5721, 88867.14)(842.5792, 24289.41)(817.5836, 958548.7)(818.5877, 485466.2)(819.5902, 157198.33)(820.5928, 32914.64)(821.5956, 6224.93)(834.6104, 306514.84)(835.6136, 165478.36)(836.6156, 48379.38)(837.6171, 11276.52)(838.6118, 1675.6) FindByMolecularFeature C49 H76 N4 O6 3
C5 H Cl3 O2 S5 [ C5 H Cl3 O2 S5, overall=23.61, db=0.00, mfg=47.23 ] C5 H Cl3 O2 S5 - 357.768 0.8866666 23.61 (714.5224, 2732.49)(356.7608, 1073.96) FindByMolecularFeature C5 H Cl3 O2 S5 3
C5 H10 Cl2 N2 O2 S5 [ C5 H10 Cl2 N2 O2 S5, overall=39.09, db=0.00, mfg=78.18 ] C5 H10 Cl2 N2 O2 S5 + 359.8715 0.8876667 39.09 (342.8687, 46238.86)(343.8707, 1882.11)(344.8657, 30121.94)(345.8668, 844.04)(346.8587, 15746.31)(742.7204, 5263.95)(360.8753, 5407.26) FindByMolecularFeature C5 H10 Cl2 N2 O2 S5 3
C5 H16 Cl2 N6 [ C5 H16 Cl2 N6, overall=23.81, db=0.00, mfg=47.62 ] C5 H16 Cl2 N6 - 230.0786 1.3846666 23.81 (229.0741, 2992.42)(289.0921, 13193.21)(275.0829, 2103.59) FindByMolecularFeature C5 H16 Cl2 N6 3
C5 H17 Cl N5 O3 S [ C5 H17 Cl N5 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C5 H17 Cl N5 O3 S - 262.0737 0.87133336 23.81 (261.0668, 17099.55)(307.0718, 9998.34) FindByMolecularFeature C5 H17 Cl N5 O3 S 3
C5 H6 Cl2 N O3 S2 [ C5 H6 Cl2 N O3 S2, overall=23.79, db=0.00, mfg=47.59 ] C5 H6 Cl2 N O3 S2 + 261.917 0.88533336 23.79 (262.9238, 2905.64)(524.8432, 2089.63) FindByMolecularFeature C5 H6 Cl2 N O3 S2 3
C5 H7 O3 S [ C5 H7 O3 S, overall=23.73, db=0.00, mfg=47.45 ] C5 H7 O3 S + 147.0114 0.8176666 23.73 (130.0088, 5080.08)(148.0187, 19702.18) FindByMolecularFeature C5 H7 O3 S 3
C5 H8 N O2 [ C5 H8 N O2, overall=39.50, db=0.00, mfg=79.00 ] C5 H8 N O2 + 114.0567 3.1103332 39.5 (137.0459, 186095.81)(138.0492, 13608.51)(251.1032, 2907.25)(229.1208, 1681.34) FindByMolecularFeature C5 H8 N O2 3
C51 H60 N17 O [ C51 H60 N17 O, overall=30.52, db=0.00, mfg=61.05 ] C51 H60 N17 O + 926.5163 10.610333 30.52 (927.5235, 2538.14)(928.526, 1747.66) FindByMolecularFeature C51 H60 N17 O 3
C52 H60 N4 O S4 [ C52 H60 N4 O S4, overall=34.43, db=0.00, mfg=68.86 ] C52 H60 N4 O S4 - 884.3688 0.89100003 34.43 (883.3603, 6239.37)(884.3581, 4810.48)(885.3598, 3318.16)(929.3733, 1108.96) FindByMolecularFeature C52 H60 N4 O S4 3
C52 H66 N2 S2 [ C52 H66 N2 S2, overall=23.81, db=0.00, mfg=47.62 ] C52 H66 N2 S2 + 782.4648 0.90000004 23.81 (783.474, 5153.89)(800.4971, 5591.22)(801.5203, 3206.05)(802.4869, 6003.71) FindByMolecularFeature C52 H66 N2 S2 3
C56 H113 N5 O2 S3 [ C56 H113 N5 O2 S3, overall=35.11, db=0.00, mfg=70.22 ] C56 H113 N5 O2 S3 - 983.8071 0.89199996 35.11 (982.7997, 2834.21)(983.7987, 2403.23)(984.7998, 1609.27) FindByMolecularFeature C56 H113 N5 O2 S3 3
C59 H116 O4 S3 [ C59 H116 O4 S3, overall=36.44, db=0.00, mfg=72.88 ] C59 H116 O4 S3 - 984.8095 0.89066666 36.44 (983.7973, 2514.66)(984.7978, 2043.45)(985.7992, 1486.76) FindByMolecularFeature C59 H116 O4 S3 3
C6 Cl2 N S2 [ C6 Cl2 N S2, overall=23.39, db=0.00, mfg=46.78 ] C6 Cl2 N S2 - 219.8812 0.885 23.39 (218.8737, 18976.31)(278.8983, 2657.94) FindByMolecularFeature C6 Cl2 N S2 3
C6 H Cl3 O S5 [ C6 H Cl3 O S5, overall=20.45, db=0.00, mfg=40.89 ] C6 H Cl3 O S5 - 353.7689 0.88566667 20.45 (766.5507, 2257.06)(352.7645, 3813.62) FindByMolecularFeature C6 H Cl3 O S5 3
C6 H12 Cl2 N O6 S5 [ C6 H12 Cl2 N O6 S5, overall=41.20, db=0.00, mfg=82.40 ] C6 H12 Cl2 N O6 S5 + 423.864 0.88566667 41.2 (870.7131, 2630.27)(424.8713, 34069.65)(425.873, 2167.31)(426.8664, 23280.65) FindByMolecularFeature C6 H12 Cl2 N O6 S5 3
C6 H12 N4 S [ C6 H12 N4 S, overall=36.20, db=0.00, mfg=72.39 ] C6 H12 N4 S + 172.079 1.394 36.2 (173.0866, 4474.93)(190.113, 19684.4)(191.1142, 2539.7)(345.1662, 2969.09) FindByMolecularFeature C6 H12 N4 S 3
C6 H14 O4 +2.2046669 [ C6 H14 O4, overall=23.52, db=0.00, mfg=47.04 ] C6 H14 O4 +2.2046669 + 150.0897 2.2046669 23.52 (173.0791, 6303.61)(151.0968, 8613.08)(168.1236, 2146.4) FindByMolecularFeature C6 H14 O4 3
C6 H15 N5 S [ C6 H15 N5 S, overall=38.46, db=0.00, mfg=76.93 ] C6 H15 N5 S + 189.105 1.041 38.46 (212.0973, 2040.26)(190.1123, 23447.61)(191.1153, 2351.52) FindByMolecularFeature C6 H15 N5 S 3
C6 H2 Cl2 S5 [ C6 H2 Cl2 S5, overall=18.29, db=0.00, mfg=36.59 ] C6 H2 Cl2 S5 + 303.815 0.8923333 18.29 (326.8055, 17423.52)(630.6138, 5128.98) FindByMolecularFeature C6 H2 Cl2 S5 3
C-6 NBD Ceramide C-6 NBD Ceramide [ C30 H49 N5 O6, overall=62.04, db=62.04, CAS ID=86701-10-2, METLIN ID=63013 ] 86701-10-2 C-6 NBD Ceramide + 597.3504 6.11 62.04 (598.3577, 11452.57)(599.3602, 1888.09) FindByMolecularFeature C30 H49 N5 O6 3
C7 H11 N O [ C7 H11 N O, overall=23.59, db=0.00, mfg=47.18 ] C7 H11 N O + 125.0841 1.1703334 23.59 (273.1553, 4126.1)(126.0916, 7370.14)(143.1183, 197471.7) FindByMolecularFeature C7 H11 N O 3
C7 H12 N5 O [ C7 H12 N5 O, overall=40.88, db=0.00, mfg=81.75 ] C7 H12 N5 O + 182.1037 0.87833333 40.88 (205.0928, 29520.59)(206.096, 3760.26)(183.1111, 23997.65) FindByMolecularFeature C7 H12 N5 O 3
C7 H12 N7 +3.154 [ C7 H12 N7, overall=38.07, db=0.00, mfg=76.14 ] C7 H12 N7 +3.154 + 194.1144 3.154 38.07 (217.1055, 12334.73)(195.1217, 17650.91)(196.1224, 2419.93) FindByMolecularFeature C7 H12 N7 3
C7 H16 N2 [ C7 H16 N2, overall=43.51, db=0.00, mfg=87.02 ] C7 H16 N2 + 128.1316 0.7846667 43.51 (129.1385, 7939.64)(146.1655, 159076.03)(147.1685, 13415.88) FindByMolecularFeature C7 H16 N2 3
C7 H2 Cl2 N O5 S2 [ C7 H2 Cl2 N O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H2 Cl2 N O5 S2 - 313.8708 0.8766667 23.81 (626.743, 3520.8)(686.7526, 13002.25)(687.7524, 1971.71)(688.7488, 7629.95)(689.732, 1698.29)(690.7226, 4170.86)(312.8646, 6019.11) FindByMolecularFeature C7 H2 Cl2 N O5 S2 3
C7 H3 Cl N6 O4 S3 [ C7 H3 Cl N6 O4 S3, overall=43.86, db=0.00, mfg=87.71 ] C7 H3 Cl N6 O4 S3 + 365.9061 0.8823333 43.86 (366.9135, 49713.18)(367.9165, 3164.18)(368.9095, 19471.0)(732.8246, 2366.25) FindByMolecularFeature C7 H3 Cl N6 O4 S3 3
C7 H9 N O2 [ C7 H9 N O2, overall=27.90, db=0.00, mfg=55.81 ] C7 H9 N O2 + 139.0661 4.4973335 27.9 (162.0553, 54242.03)(163.059, 5837.18)(140.0718, 2007.45)(296.1624, 1559.1) FindByMolecularFeature C7 H9 N O2 3
C8 H11 N O4 +2.0923336 [ C8 H11 N O4, overall=43.59, db=0.00, mfg=87.19 ] C8 H11 N O4 +2.0923336 + 185.0691 2.0923336 43.59 (208.0589, 1914.18)(186.0763, 19838.7)(187.0795, 1907.67) FindByMolecularFeature C8 H11 N O4 3
C8 H17 Cl N5 O3 [ C8 H17 Cl N5 O3, overall=23.81, db=0.00, mfg=47.62 ] C8 H17 Cl N5 O3 + 266.0979 1.3520001 23.81 (289.0912, 2482.76)(267.1035, 2662.22)(284.133, 4480.14) FindByMolecularFeature C8 H17 Cl N5 O3 3
C8 H17 N O5 [ C8 H17 N O5, overall=23.66, db=0.00, mfg=47.32 ] C8 H17 N O5 + 207.116 0.9896667 23.66 (230.1054, 28090.47)(231.1027, 7216.97)(437.2128, 3702.49)(208.1182, 7086.9) FindByMolecularFeature C8 H17 N O5 3
C8 H22 N3 O2 S3 [ C8 H22 N3 O2 S3, overall=23.79, db=0.00, mfg=47.58 ] C8 H22 N3 O2 S3 + 288.0856 3.044 23.79 (311.0744, 3911.74)(289.0948, 1815.39)(306.119, 2063.04) FindByMolecularFeature C8 H22 N3 O2 S3 3
C8 H23 Cl N8 O2 [ C8 H23 Cl N8 O2, overall=31.19, db=0.00, mfg=62.37 ] C8 H23 Cl N8 O2 + 298.1648 3.2160003 31.19 (321.152, 4953.85)(322.143, 1129.44)(323.1596, 1513.41)(299.1719, 20860.49) FindByMolecularFeature C8 H23 Cl N8 O2 3
C8 H23 N4 O S2 [ C8 H23 N4 O S2, overall=28.76, db=0.00, mfg=57.51 ] C8 H23 N4 O S2 + 255.1314 1.3956667 28.76 (238.1231, 3563.78)(278.1191, 1379.88)(256.1393, 32148.73)(257.1446, 8348.79)(258.1381, 5818.79) FindByMolecularFeature C8 H23 N4 O S2 3
C8 H3 N S3 [ C8 H3 N S3, overall=34.56, db=0.00, mfg=69.13 ] C8 H3 N S3 + 208.9424 0.83966666 34.56 (231.9307, 1923.66)(226.9762, 11944.78)(227.9793, 2609.29)(228.9661, 2126.75) FindByMolecularFeature C8 H3 N S3 3
C8 H5 Cl3 O11 [ C8 H5 Cl3 O11, overall=23.81, db=0.00, mfg=47.62 ] C8 H5 Cl3 O11 - 381.8911 0.8733333 23.81 (762.7722, 5657.65)(380.8857, 3671.01) FindByMolecularFeature C8 H5 Cl3 O11 3
C9 H Cl3 N O9 S5 [ C9 H Cl3 N O9 S5, overall=25.12, db=0.00, mfg=50.24 ] C9 H Cl3 N O9 S5 - 531.7279 0.88033324 25.12 (530.7207, 24692.08)(531.7208, 1804.33)(532.718, 21723.36)(533.7189, 1232.0)(534.7151, 9589.6) FindByMolecularFeature C9 H Cl3 N O9 S5 3
C9 H13 Cl N2 O3 [ C9 H13 Cl N2 O3, overall=45.28, db=0.00, mfg=90.57 ] C9 H13 Cl N2 O3 - 232.0609 3.4029999 45.28 (231.0531, 1051.62)(277.0591, 11552.74)(278.064, 1367.04)(279.0571, 3388.2) FindByMolecularFeature C9 H13 Cl N2 O3 3
C9 H14 N4 O2 +1.7486666 [ C9 H14 N4 O2, overall=42.27, db=0.00, mfg=84.53 ] C9 H14 N4 O2 +1.7486666 + 210.1114 1.7486666 42.27 (233.1006, 10835.92)(234.1045, 1103.75)(211.1183, 7701.29) FindByMolecularFeature C9 H14 N4 O2 3
C9 H15 N5 O S [ C9 H15 N5 O S, overall=23.81, db=0.00, mfg=47.61 ] C9 H15 N5 O S + 241.1006 1.6246667 23.81 (242.1084, 5829.52)(259.1336, 3414.29) FindByMolecularFeature C9 H15 N5 O S 3
C9 H18 N11 O [ C9 H18 N11 O, overall=29.98, db=0.00, mfg=59.96 ] C9 H18 N11 O + 296.1704 3.283 29.98 (297.1777, 8275.46)(298.1777, 2393.97) FindByMolecularFeature C9 H18 N11 O 3
C9 H21 Cl N O S2 [ C9 H21 Cl N O S2, overall=23.80, db=0.00, mfg=47.60 ] C9 H21 Cl N O S2 + 258.074 3.1189997 23.8 (281.0646, 2815.17)(259.0823, 1585.18)(276.109, 6382.4) FindByMolecularFeature C9 H21 Cl N O S2 3
C9 H21 N O3 +1.4616666 [ C9 H21 N O3, overall=42.28, db=0.00, mfg=84.55 ] C9 H21 N O3 +1.4616666 + 191.1529 1.4616666 42.28 (214.144, 7418.35)(192.1601, 14117.29)(193.1631, 1687.07) FindByMolecularFeature C9 H21 N O3 3
C9 H25 Cl N9 O2 [ C9 H25 Cl N9 O2, overall=33.19, db=0.00, mfg=66.38 ] C9 H25 Cl N9 O2 + 326.1842 3.9116669 33.19 (327.1914, 13950.94)(328.1941, 3526.63)(329.1825, 8461.64)(330.1844, 1219.39) FindByMolecularFeature C9 H25 Cl N9 O2 3
C9 H3 Cl3 N O9 S5 [ C9 H3 Cl3 N O9 S5, overall=23.01, db=0.00, mfg=46.02 ] C9 H3 Cl3 N O9 S5 + 533.7457 0.8893333 23.01 (516.7435, 9731.29)(534.7475, 8268.05) FindByMolecularFeature C9 H3 Cl3 N O9 S5 3
C9 H4 O10 S5 [ C9 H4 O10 S5, overall=37.70, db=0.00, mfg=75.40 ] C9 H4 O10 S5 - 431.8396 0.91033334 37.7 (430.8335, 6456.82)(431.8342, 1891.17)(432.8318, 2006.66)(412.8197, 5362.1)(413.821, 1398.86) FindByMolecularFeature C9 H4 O10 S5 3
C9 H6 Cl2 N O3 [ C9 H6 Cl2 N O3, overall=18.20, db=0.00, mfg=36.41 ] C9 H6 Cl2 N O3 - 245.9708 0.83 18.2 (244.9635, 3837.75)(245.966, 1001.0)(246.9553, 2845.91) FindByMolecularFeature C9 H6 Cl2 N O3 3
Caffeate Caffeate [ C9 H8 O4, overall=85.19, db=85.19, CAS ID=501-16-6, KEGG ID=C01197, METLIN ID=64170 ] 501-16-6 Caffeate - 180.0421 4.71 85.19 C01197 (179.0348, 17853.8)(180.0384, 2208.64)(239.0582, 907.54) FindByMolecularFeature C9 H8 O4 3
Caffeine Caffeine [ C8 H10 N4 O2, overall=39.85, db=39.85, CAS ID=58-08-2, KEGG ID=C07481, METLIN ID=1455, HMP ID=HMDB01847 ] 58-08-2 Caffeine + 216.0668 1.6253334 39.85 C07481 (217.0709, 2666.06)(234.1005, 2278.74)(450.1676, 2045.46) FindByMolecularFeature C8 H10 N4 O2 3 HMDB01847
Cannabidiolic acid Cannabidiolic acid [ C22 H30 O4, overall=71.09, db=71.09, Lipid ID=LMPK13120003, KEGG ID=C10784, METLIN ID=41052 ] Cannabidiolic acid + 358.2121 9.026 71.09 C10784 (359.2193, 15756.18)(360.2267, 3756.14)(361.2331, 1468.69) FindByMolecularFeature C22 H30 O4 3 LMPK13120003
Caohuoside D Caohuoside D [ C28 H34 O12, overall=43.79, db=43.79, Lipid ID=LMPK12112031, METLIN ID=50447 ] Caohuoside D - 562.2091 1.3886667 43.79 (561.2019, 5517.29)(562.2063, 1095.29)(563.2118, 886.49)(607.2072, 3230.07)(608.2099, 770.75)(609.2171, 1098.32) FindByMolecularFeature C28 H34 O12 3 LMPK12112031
Capryloylglycine +3.4616668 Capryloylglycine [ C10 H19 N O3, overall=79.52, db=79.52, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ] 14246-53-8 Capryloylglycine +3.4616668 + 201.1371 3.4616668 79.52 (202.1444, 11404.3)(203.1458, 1626.69) FindByMolecularFeature C10 H19 N O3 3 HMDB00832
Carpipramine +6.338333 Carpipramine [ C28 H38 N4 O, overall=56.76, db=56.76, CAS ID=100482-23-3, KEGG ID=C12896, METLIN ID=69506 ] 100482-23-3 Carpipramine +6.338333 + 468.2876 6.338333 56.76 C12896 (469.2949, 212939.05)(470.2977, 9183.26) FindByMolecularFeature C28 H38 N4 O 3
Carteolol Carteolol [ C16 H24 N2 O3, overall=85.12, db=85.12, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol + 292.1788 3.9293334 85.12 C06874 (293.1861, 22179.15)(294.1883, 4094.86) FindByMolecularFeature C16 H24 N2 O3 3
Cassaidine +7.545667 Cassaidine [ C24 H41 N O4, overall=78.95, db=78.95, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine +7.545667 + 407.3034 7.545667 78.95 C08669 (408.3107, 9582.42)(409.3137, 2966.1) FindByMolecularFeature C24 H41 N O4 3
CAY10594 -6.3613334 CAY10594 [ C26 H28 N4 O2, overall=77.37, db=77.37, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -6.3613334 - 488.2428 6.3613334 77.37 (487.2355, 7479.46)(488.2386, 1935.36) FindByMolecularFeature C26 H28 N4 O2 3
Cephalostatin 1 Cephalostatin 1 [ C54 H74 N2 O10, overall=38.25, db=38.25, CAS ID=112088-56-9, KEGG ID=C20060, METLIN ID=73529 ] 112088-56-9 Cephalostatin 1 + 910.5391 10.612 38.25 C20060 (911.5464, 3192.54)(912.5519, 1862.97) FindByMolecularFeature C54 H74 N2 O10 3
Chloral hydrate Chloral hydrate [ C2 H3 Cl3 O2, overall=45.74, db=45.74, CAS ID=302-17-0, KEGG ID=C06899, METLIN ID=1642 ] 302-17-0 Chloral hydrate - 163.9192 0.88566667 45.74 C06899 (326.83, 2077.31)(162.912, 3648.73) FindByMolecularFeature C2 H3 Cl3 O2 3
Chlordecone Chlordecone [ C10 Cl10 O, overall=46.25, db=46.25, CAS ID=143-50-0, KEGG ID=C01792, METLIN ID=65653 ] 143-50-0 Chlordecone - 485.6802 0.8863333 46.25 C01792 (484.6729, 2631.46)(485.6655, 1034.37)(486.6656, 2476.47)(544.6981, 3674.4) FindByMolecularFeature C10 Cl10 O 3
Chlorhexidine Chlorhexidine [ C22 H30 Cl2 N10, overall=59.56, db=59.56, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ] 55-56-1 Chlorhexidine - 504.2038 3.3056667 59.56 C06902 (503.1966, 14096.68)(504.2, 3054.26)(505.2049, 858.13) FindByMolecularFeature C22 H30 Cl2 N10 3
Cholic acid glucuronide +6.947333 Cholic acid glucuronide [ C30 H48 O11, overall=44.75, db=44.75, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +6.947333 + 606.305 6.947333 44.75 (607.3123, 5715.44)(608.3165, 2176.09)(609.3251, 1349.69) FindByMolecularFeature C30 H48 O11 3 LMST05010044
Cichorine Cichorine [ C10 H11 N O3, overall=84.33, db=84.33, CAS ID=114090-43-6, KEGG ID=C10581, METLIN ID=68402 ] 114090-43-6 Cichorine - 193.0737 3.5413332 84.33 C10581 (192.0665, 7163.97)(193.0688, 962.64) FindByMolecularFeature C10 H11 N O3 3
Cimicifugoside Cimicifugoside [ C37 H54 O11, overall=51.69, db=51.69, CAS ID=66176-93-0, KEGG ID=C08935, METLIN ID=67283 ] 66176-93-0 Cimicifugoside - 720.376 5.6196666 51.69 C08935 (719.3687, 4578.06)(720.3722, 1908.19) FindByMolecularFeature C37 H54 O11 3
cis-Caryophyllene cis-Caryophyllene [ C14 H22, overall=85.12, db=85.12, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene + 190.1729 10.134 85.12 (191.1801, 31487.79)(192.1836, 5046.45)(208.2066, 1838.11) FindByMolecularFeature C14 H22 3
cis-Caryophyllene +10.475666 cis-Caryophyllene [ C14 H22, overall=95.47, db=95.47, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.475666 + 190.1729 10.475666 95.47 (191.1802, 155194.3)(192.1837, 23603.89)(193.1923, 2654.0)(208.2062, 1897.72) FindByMolecularFeature C14 H22 3
cis-Zeatin +2.7300003 cis-Zeatin [ C10 H13 N5 O, overall=98.75, db=98.75, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +2.7300003 + 219.1122 2.7300003 98.75 C15545 (220.119, 267300.88)(221.1221, 31971.94)(222.1197, 1712.1) FindByMolecularFeature C10 H13 N5 O 3
cis-Zeatin +3.3613331 cis-Zeatin [ C10 H13 N5 O, overall=77.17, db=77.17, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +3.3613331 + 219.1114 3.3613331 77.17 C15545 (220.1186, 17044.06)(221.1247, 2564.1) FindByMolecularFeature C10 H13 N5 O 3
Citrus Red No.2 +1.3973333 Citrus Red No.2 [ C18 H16 N2 O3, overall=44.22, db=44.22, CAS ID=6358-53-8, KEGG ID=C19214, METLIN ID=72938 ] 6358-53-8 Citrus Red No.2 +1.3973333 + 308.1138 1.3973333 44.22 C19214 (331.1043, 7694.33)(326.1458, 4952.86) FindByMolecularFeature C18 H16 N2 O3 3
Cocaine Cocaine [ C17 H21 N O4, overall=80.58, db=80.58, CAS ID=50-36-2, KEGG ID=C01416, METLIN ID=1903 ] 50-36-2 Cocaine + 320.1736 4.67 80.58 C01416 (321.1809, 12975.92)(322.1858, 2816.85) FindByMolecularFeature C17 H21 N O4 3
Copalliferol B Copalliferol B [ C42 H32 O9, overall=59.39, db=59.39, CAS ID=104380-52-1, KEGG ID=C10252, METLIN ID=68200 ] 104380-52-1 Copalliferol B - 680.205 6.963 59.39 C10252 (679.197, 2559.11)(680.2014, 1117.29)(681.1967, 1320.57) FindByMolecularFeature C42 H32 O9 3
Cordycepin Cordycepin [ C10 H13 N5 O3, overall=54.66, db=54.66, CAS ID=73-03-0, KEGG ID=C08431, METLIN ID=66970 ] 73-03-0 Cordycepin + 251.1025 3.2159998 54.66 C08431 (252.1098, 16061.15)(253.1155, 2725.54)(254.1079, 3833.45) FindByMolecularFeature C10 H13 N5 O3 3
Coroglaucigenin-3-o-alpha-L-rhamnopyranoside Coroglaucigenin-3-o-alpha-L-rhamnopyranoside [ C29 H44 O9, overall=59.64, db=59.64, KEGG ID=C17524, METLIN ID=71756 ] Coroglaucigenin-3-o-alpha-L-rhamnopyranoside + 553.3245 5.9806666 59.64 C17524 (554.3324, 14728.34)(555.3344, 1843.8) FindByMolecularFeature C29 H44 O9 3
CPA(18:1(9Z)) CPA(18:1(9Z)) [ C21 H39 O6 P, overall=59.38, db=59.38, Lipid ID=LMGP00000056, METLIN ID=75589 ] CPA(18:1(9Z)) + 418.2514 6.1680007 59.38 (419.2588, 12467.38)(420.2627, 2674.57)(421.2629, 1930.96) FindByMolecularFeature C21 H39 O6 P 3 LMGP00000056
Crenatine A -7.0230002 Crenatine A [ C34 H40 N4 O4, overall=91.40, db=91.40, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A -7.0230002 - 568.3053 7.0230002 91.4 C10002 (567.298, 14593.14)(568.3012, 5469.79)(569.3019, 2026.06) FindByMolecularFeature C34 H40 N4 O4 3
Cyclamin Cyclamin [ C58 H94 O27, overall=84.32, db=84.32, CAS ID=23643-76-7, KEGG ID=C08938, METLIN ID=67286 ] 23643-76-7 Cyclamin + 1222.596 9.083 84.32 C08938 (1223.6063, 12588.14)(1224.6097, 9559.77)(1225.6132, 4301.8) FindByMolecularFeature C58 H94 O27 3
Cycleanine Cycleanine [ C38 H42 N2 O6, overall=54.53, db=54.53, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine + 622.3007 7.873667 54.53 C17387 (645.2901, 4356.03)(646.2919, 1586.16)(623.3079, 22234.26)(624.3108, 8101.46) FindByMolecularFeature C38 H42 N2 O6 3
Cycleanine +8.301 Cycleanine [ C38 H42 N2 O6, overall=75.32, db=75.32, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine +8.301 + 622.2999 8.301 75.32 C17387 (645.2879, 2554.3)(623.3073, 23094.97)(624.3098, 9573.7)(625.3161, 2435.16) FindByMolecularFeature C38 H42 N2 O6 3
Cycluron Cycluron [ C11 H22 N2 O, overall=84.37, db=84.37, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ] 2163-69-1 Cycluron + 215.2005 1.5746666 84.37 C19109 (216.2078, 106323.49)(217.211, 13285.82) FindByMolecularFeature C11 H22 N2 O 3
Cymoxanil -1.3706666 Cymoxanil [ C7 H10 N4 O3, overall=84.44, db=84.44, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil -1.3706666 - 198.0752 1.3706666 84.44 C18498 (197.0679, 26188.9)(198.0717, 2556.52) FindByMolecularFeature C7 H10 N4 O3 3
Cys Tyr Cys Tyr [ C12 H16 N2 O4 S, overall=95.93, db=95.93, METLIN ID=23992 ] Cys Tyr - 330.0879 3.8773334 95.93 (329.0803, 38351.93)(330.0835, 5587.71)(331.0807, 2294.51) FindByMolecularFeature C12 H16 N2 O4 S 3
Cytosine +1.3966666 Cytosine [ C4 H5 N3 O, overall=73.18, db=73.18, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ] 71-30-7 Cytosine +1.3966666 + 111.0432 1.3966666 73.18 C00380 (112.0505, 36776.57)(113.0573, 3350.18) FindByMolecularFeature C4 H5 N3 O 3 HMDB00630
Cytosine +1.6193334 Cytosine [ C4 H5 N3 O, overall=36.91, db=36.91, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ] 71-30-7 Cytosine +1.6193334 + 111.0433 1.6193334 36.91 C00380 (112.0504, 17725.42)(113.0607, 4523.33)(240.1218, 3919.01) FindByMolecularFeature C4 H5 N3 O 3 HMDB00630
D-?-Hydroxyglutaric acid D-?-Hydroxyglutaric acid [ C5 H8 O5, overall=61.56, db=61.56, CAS ID=103404-90-6, METLIN ID=45075 ] 103404-90-6 D-?-Hydroxyglutaric acid + 148.0375 11.926 61.56 (149.0444, 7653.14)(297.0825, 19280.46)(298.0846, 5835.17)(299.0819, 3609.56) FindByMolecularFeature C5 H8 O5 3
D-Alanyl-D-serine D-Alanyl-D-serine [ C6 H12 N2 O4, overall=63.43, db=63.43, KEGG ID=C19719, METLIN ID=73316 ] D-Alanyl-D-serine + 193.1067 0.9353333 63.43 C19719 (194.1133, 11172.54)(195.1175, 3126.23)(196.1157, 3766.36) FindByMolecularFeature C6 H12 N2 O4 3
Darlingine Darlingine [ C13 H17 N O2, overall=47.37, db=47.37, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ] 58471-10-6 Darlingine + 219.1264 1.624 47.37 C10857 (242.1125, 4237.92)(237.1598, 8116.78)(238.1587, 2792.99) FindByMolecularFeature C13 H17 N O2 3
D-Camphorsulfonate D-Camphorsulfonate [ C10 H16 O4 S, overall=33.04, db=33.04, CAS ID=3144-16-9, KEGG ID=D00612, METLIN ID=2955 ] 3144-16-9 D-Camphorsulfonate + 249.1056 8.399333 33.04 D00612 (250.1129, 11146.64)(251.1219, 2082.19) FindByMolecularFeature C10 H16 O4 S 3
Dehydronimodipine -10.912666 Dehydronimodipine [ C21 H24 N2 O7, overall=65.66, db=65.66, CAS ID=85677-93-6, METLIN ID=1543 ] 85677-93-6 Dehydronimodipine -10.912666 - 462.1646 10.912666 65.66 (461.157, 2098.32)(462.161, 772.52) FindByMolecularFeature C21 H24 N2 O7 3
Demethylsulochrin Demethylsulochrin [ C16 H14 O7, overall=52.72, db=52.72, KEGG ID=C15504, METLIN ID=70951 ] Demethylsulochrin - 318.0704 1.0943333 52.72 C15504 (317.0635, 2061.9)(377.084, 4340.92)(378.089, 922.03) FindByMolecularFeature C16 H14 O7 3
D-erythro-Sphingosine C-15 D-erythro-Sphingosine C-15 [ C15 H31 N O2, overall=60.58, db=60.58, CAS ID=86555-28-4, METLIN ID=64626 ] 86555-28-4 D-erythro-Sphingosine C-15 + 257.2365 11.016334 60.58 (280.2267, 5759.01)(258.2436, 31217.92)(259.2459, 10273.78) FindByMolecularFeature C15 H31 N O2 3
desethyletomidate desethyletomidate [ C12 H12 N2 O2, overall=87.39, db=87.39, CAS ID=7036-56-8, METLIN ID=2645 ] 7036-56-8 desethyletomidate + 233.1175 4.1946664 87.39 (234.1248, 34881.53)(235.128, 4551.79)(236.1343, 1447.75) FindByMolecularFeature C12 H12 N2 O2 3
Desmethyl fluvoxamine Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=50.02, db=50.02, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine + 304.143 3.8079998 50.02 (305.1503, 4899.38)(306.1437, 2433.13) FindByMolecularFeature C14 H19 F3 N2 O2 3
Desmethyldescarbamoylnovobiocin Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=49.35, db=49.35, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ] Desmethyldescarbamoylnovobiocin - 555.2094 7.4676666 49.35 C12475 (554.2022, 3145.49)(555.2023, 1605.4) FindByMolecularFeature C29 H33 N O10 3
Desmethylloperamide Desmethylloperamide [ C28 H31 Cl N2 O2, overall=56.49, db=56.49, CAS ID=66164-07-6, METLIN ID=1017 ] 66164-07-6 Desmethylloperamide - 462.2051 7.767 56.49 (461.1981, 1329.24)(507.2032, 7182.06)(508.2069, 2353.33)(509.2092, 718.13) FindByMolecularFeature C28 H31 Cl N2 O2 3
Desmethylondansetron Desmethylondansetron [ C17 H17 N3 O, overall=73.01, db=73.01, CAS ID=99614-14-9, METLIN ID=1647 ] 99614-14-9 Desmethylondansetron + 296.1637 9.2109995 73.01 (279.1565, 1024.0)(297.171, 71755.88)(298.1779, 16739.16) FindByMolecularFeature C17 H17 N3 O 3
Desmethylpirenzepine +6.389 Desmethylpirenzepine [ C18 H19 N5 O2, overall=68.33, db=68.33, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine +6.389 + 337.1532 6.389 68.33 (360.1432, 2007.34)(338.1603, 7154.46)(339.1701, 1952.78) FindByMolecularFeature C18 H19 N5 O2 3
D-Galacturonolactone D-Galacturonolactone [ C6 H8 O6, overall=47.62, db=47.62, KEGG ID=C06430, METLIN ID=66399 ] D-Galacturonolactone - 88.0161 0.928 47.62 C06430 (175.0248, 15093.95)(87.009, 6373.75) FindByMolecularFeature C6 H8 O6 3
D-Glutamine D-Glutamine [ C5 H10 N2 O3, overall=47.15, db=47.15, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ] 5959-95-5 D-Glutamine + 146.0696 1.6573334 47.15 C00819 (169.0591, 4068.91)(147.0767, 8722.73) FindByMolecularFeature C5 H10 N2 O3 3
Dibenzo[e,l]pyrene Dibenzo[e,l]pyrene [ C24 H14, overall=47.60, db=47.60, CAS ID=192-51-8, KEGG ID=C19394, METLIN ID=73097 ] 192-51-8 Dibenzo[e,l]pyrene + 302.1119 0.99799997 47.6 C19394 (303.1169, 5743.48)(320.1457, 4499.15) FindByMolecularFeature C24 H14 3
DIBOA +3.701 DIBOA [ C8 H7 N O4, overall=79.75, db=79.75, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ] 17359-54-5 DIBOA +3.701 + 181.0386 3.701 79.75 C15770 (182.0454, 5337.77)(199.0726, 17963.65)(200.0751, 1796.98) FindByMolecularFeature C8 H7 N O4 3
Diethyl Oxalpropionate Diethyl Oxalpropionate [ C9 H14 O5, overall=82.52, db=82.52, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate + 202.085 1.6153334 82.52 C04067 (203.0923, 36247.97)(204.0906, 5526.75)(205.0975, 1370.33)(220.1177, 1297.63) FindByMolecularFeature C9 H14 O5 3
Diethylcarbamazine Diethylcarbamazine [ C10 H21 N3 O, overall=85.48, db=85.48, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ] 90-89-1 Diethylcarbamazine + 199.1689 1.0493333 85.48 C07968 (200.1762, 14702.03)(201.1795, 1987.47) FindByMolecularFeature C10 H21 N3 O 3
Diethylene glycol +1.6293334 Diethylene glycol [ C4 H10 O3, overall=87.58, db=87.58, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +1.6293334 + 123.0894 1.6293334 87.58 C14689 (124.0967, 92618.55)(125.0994, 4991.62) FindByMolecularFeature C4 H10 O3 3
digitogenin digitogenin [ C27 H44 O5, overall=73.76, db=73.76, Lipid ID=LMST01080004, KEGG ID=C08896, METLIN ID=57755 ] digitogenin - 448.3169 10.014667 73.76 C08896 (447.3097, 5648.49)(448.3134, 1627.22) FindByMolecularFeature C27 H44 O5 3 LMST01080004
Dihydrolysergic acid amide -8.835 Dihydrolysergic acid amide [ C16 H19 N3 O, overall=58.78, db=58.78, CAS ID=2410-19-7, METLIN ID=2260 ] 2410-19-7 Dihydrolysergic acid amide -8.835 - 329.175 8.835 58.78 (328.1677, 2739.7)(329.1716, 1130.09)(330.1652, 1265.02) FindByMolecularFeature C16 H19 N3 O 3
Dihydromacarpine Dihydromacarpine [ C22 H19 N O6, overall=77.09, db=77.09, CAS ID=77785-12-7, KEGG ID=C05316, METLIN ID=64389 ] 77785-12-7 Dihydromacarpine - 453.1413 7.352333 77.09 C05316 (452.134, 6137.25)(453.1379, 1374.97) FindByMolecularFeature C22 H19 N O6 3
Dihydroxycarteolol M2 +3.8596668 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=66.63, db=66.63, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +3.8596668 + 324.169 3.8596668 66.63 (325.1766, 7669.58)(326.1766, 2048.02) FindByMolecularFeature C16 H24 N2 O5 3
Dihydroxycarteolol M2 +5.799 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.00, db=83.00, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +5.799 + 324.1689 5.799 83 (347.1587, 6784.78)(348.1629, 1964.61)(671.3274, 3204.46)(672.3282, 1296.13)(325.1761, 43044.83)(326.1805, 7394.99) FindByMolecularFeature C16 H24 N2 O5 3
Diisobutyl phthalate +10.996666 Diisobutyl phthalate [ C16 H22 O4, overall=46.63, db=46.63, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate +10.996666 + 278.1518 10.996666 46.63 C15205 (301.1419, 1934.08)(279.1596, 3657.6) FindByMolecularFeature C16 H22 O4 3
Diisobutyl phthalate -8.981 Diisobutyl phthalate [ C16 H22 O4, overall=79.19, db=79.19, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate -8.981 - 278.1514 8.981 79.19 C15205 (277.1441, 4857.28)(278.1473, 1108.02) FindByMolecularFeature C16 H22 O4 3
Diisopropyl phosphate +1.3920001 Diisopropyl phosphate [ C6 H15 O4 P, overall=46.18, db=46.18, KEGG ID=C03113, METLIN ID=65908 ] Diisopropyl phosphate +1.3920001 + 182.0706 1.3920001 46.18 C03113 (183.0786, 5002.36)(382.1737, 2117.91)(365.1579, 1973.94) FindByMolecularFeature C6 H15 O4 P 3
Dillenetin 3,7-diglucoside Dillenetin 3,7-diglucoside [ C29 H34 O17, overall=47.32, db=47.32, Lipid ID=LMPK12110610, METLIN ID=49040 ] Dillenetin 3,7-diglucoside + 671.2097 13.6536665 47.32 (672.2137, 3204.71)(673.2112, 1779.48) FindByMolecularFeature C29 H34 O17 3 LMPK12110610
Dimepiperate Dimepiperate [ C15 H21 N O S, overall=48.73, db=48.73, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ] 61432-55-1 Dimepiperate + 263.1375 1.3946667 48.73 C14571 (264.1448, 19917.76)(265.1442, 3282.91) FindByMolecularFeature C15 H21 N O S 3
Dinex Dinex [ C12 H14 N2 O5, overall=45.46, db=45.46, CAS ID=131-89-5, KEGG ID=C19038, METLIN ID=72789 ] 131-89-5 Dinex + 266.0913 3.1856668 45.46 C19038 (267.0983, 11839.3)(284.1267, 4738.19) FindByMolecularFeature C12 H14 N2 O5 3
Dinoflagellate luciferin +8.842 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=90.67, db=90.67, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +8.842 + 588.2948 8.842 90.67 C19704 (611.2839, 1901.64)(589.3021, 15065.78)(590.3051, 6452.37)(591.3142, 1240.85) FindByMolecularFeature C33 H40 N4 O6 3
Dioxacarb +4.9673333 Dioxacarb [ C11 H13 N O4, overall=44.36, db=44.36, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb +4.9673333 + 223.0852 4.9673333 44.36 C18953 (206.0816, 3714.5)(246.0742, 19891.19)(247.0781, 3358.51)(224.0926, 29206.34) FindByMolecularFeature C11 H13 N O4 3
Diphenylcarbazide +9.112 Diphenylcarbazide [ C13 H14 N4 O, overall=44.04, db=44.04, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide +9.112 + 242.1155 9.112 44.04 C11232 (225.1117, 1788.63)(243.1231, 2670.43)(260.1504, 1873.36) FindByMolecularFeature C13 H14 N4 O 3
Discadenine +5.326 Discadenine [ C14 H20 N6 O2, overall=46.41, db=46.41, CAS ID=69832-12-8, KEGG ID=C01804, METLIN ID=64088 ] 69832-12-8 Discadenine +5.326 + 321.1939 5.326 46.41 C01804 (322.2012, 8791.33)(323.1996, 4718.4) FindByMolecularFeature C14 H20 N6 O2 3
Diterpenoid EF-D Diterpenoid EF-D [ C27 H38 O7, overall=75.51, db=75.51, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D - 474.258 8.396667 75.51 C09086 (473.2507, 13194.99)(474.2537, 4114.34)(475.2589, 904.04) FindByMolecularFeature C27 H38 O7 3
Dl-tetrahydropalmatine Dl-tetrahydropalmatine [ C21 H25 N O4, overall=59.26, db=59.26, CAS ID=2934-97-6, METLIN ID=84992 ] 2934-97-6 Dl-tetrahydropalmatine + 355.1786 5.0463333 59.26 (356.1858, 5471.34)(357.1906, 2258.72) FindByMolecularFeature C21 H25 N O4 3
D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid [ C73 H122 O21 P2, overall=67.87, db=67.87, KEGG ID=C04724, METLIN ID=66249 ] D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid - 1442.8069 6.378 67.87 C04724 (1441.8005, 2008.02)(1442.8046, 1431.17)(1443.8073, 670.51) FindByMolecularFeature C73 H122 O21 P2 3
D-Phe-Pro-Arg-CH2Cl +9.233666 D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=57.29, db=57.29, KEGG ID=C02828, METLIN ID=65847 ] D-Phe-Pro-Arg-CH2Cl +9.233666 + 467.2419 9.233666 57.29 C02828 (468.2492, 10091.4)(469.2526, 3246.87) FindByMolecularFeature C21 H31 Cl N6 O3 3
D-Thevetose D-Thevetose [ C7 H14 O5, overall=53.21, db=53.21, KEGG ID=C16287, METLIN ID=71174 ] D-Thevetose + 178.0853 3.887 53.21 C16287 (179.0931, 5718.71)(196.1186, 8066.32)(197.1184, 1938.63) FindByMolecularFeature C7 H14 O5 3
Dulcin Dulcin [ C9 H12 N2 O2, overall=27.94, db=27.94, CAS ID=150-69-6, KEGG ID=C19415, METLIN ID=73118 ] 150-69-6 Dulcin + 180.0927 1.6279999 27.94 C19415 (383.1698, 2108.23)(181.099, 2533.1)(198.122, 2219.74)(361.1915, 3027.69)(362.1884, 1576.0) FindByMolecularFeature C9 H12 N2 O2 3
E-64c E-64c [ C15 H26 N2 O5, overall=81.35, db=81.35, CAS ID=76684-89-4, METLIN ID=44982 ] 76684-89-4 E-64c + 314.184 3.8416665 81.35 (315.1914, 11541.85)(316.1931, 2291.48) FindByMolecularFeature C15 H26 N2 O5 3
Ellagic acid Ellagic acid [ C14 H6 O8, overall=60.22, db=60.22, CAS ID=476-66-4, KEGG ID=C10788, METLIN ID=3430, HMP ID=HMDB02899 ] 476-66-4 Ellagic acid - 348.0114 4.025 60.22 C10788 (347.0042, 4748.11)(348.0057, 1046.61)(349.0024, 732.34) FindByMolecularFeature C14 H6 O8 3 HMDB02899
emedastine emedastine [ C17 H26 N4 O, overall=82.55, db=82.55, CAS ID=, KEGG ID=C07785, METLIN ID=4008 ] emedastine + 302.2097 7.986666 82.55 C07785 (325.1989, 18476.7)(326.2029, 3913.14)(303.2172, 10076.37)(304.219, 3076.41)(320.2432, 7331.96)(321.2461, 1602.09) FindByMolecularFeature C17 H26 N4 O 3
Endothal -1.6163334 Endothal [ C8 H10 O5, overall=51.14, db=51.14, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.6163334 - 186.0531 1.6163334 51.14 C18724 (371.097, 1073.84)(431.1185, 2728.98)(432.1291, 761.34)(433.1281, 850.52)(185.0471, 1506.21)(245.0673, 1679.78)(231.0516, 1561.72) FindByMolecularFeature C8 H10 O5 3
Endothal -5.164 Endothal [ C8 H10 O5, overall=79.67, db=79.67, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -5.164 - 232.0583 5.164 79.67 C18724 (463.1082, 3651.77)(464.1132, 1160.98)(231.0514, 8132.05)(232.0533, 477.61) FindByMolecularFeature C8 H10 O5 3
Entacapone -4.6489997 Entacapone [ C15 H16 N2 O5, overall=75.80, db=75.80, CAS ID=130929-57-6, KEGG ID=C07943, METLIN ID=62873, HMP ID=HMDB12226 ] 130929-57-6 Entacapone -4.6489997 - 364.1258 4.6489997 75.8 C07943 (363.1185, 6749.68)(364.1219, 1579.45) FindByMolecularFeature C15 H16 N2 O5 3 HMDB12226
Epibatidine Epibatidine [ C11 H13 Cl N2, overall=47.32, db=47.32, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ] 140111-52-0 Epibatidine + 203.12 1.3990002 47.32 C11690 (226.1103, 12954.93)(204.1228, 11410.16)(205.1207, 1973.57) FindByMolecularFeature C11 H13 Cl N2 3
epsilon-Rhodomycin T epsilon-Rhodomycin T [ C30 H35 N O11, overall=73.78, db=73.78, KEGG ID=C18640, METLIN ID=72429 ] epsilon-Rhodomycin T + 602.2475 3.4813335 73.78 C18640 (603.2548, 5328.37)(604.2598, 1716.07) FindByMolecularFeature C30 H35 N O11 3
Erythromycin estolate Erythromycin estolate [ C40 H71 N O14, overall=47.16, db=47.16, Lipid ID=LMPK04000015, KEGG ID=C08031, METLIN ID=46764 ] Erythromycin estolate + 772.4643 0.90300006 47.16 C08031 (795.4577, 12016.78)(790.4941, 12584.56) FindByMolecularFeature C40 H71 N O14 3 LMPK04000015
Estradiol-17-phenylpropionate +6.5553336 Estradiol-17-phenylpropionate [ C27 H32 O3, overall=52.18, db=52.18, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ] 26443-03-8 Estradiol-17-phenylpropionate +6.5553336 + 404.2346 6.5553336 52.18 C14645 (422.2676, 3217.01)(826.5026, 9188.87)(827.5042, 4071.63) FindByMolecularFeature C27 H32 O3 3
Ethopropazine Ethopropazine [ C19 H24 N2 S, overall=59.88, db=59.88, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ] 1094-08-2 Ethopropazine + 312.169 3.9626667 59.88 D03276 (313.176, 8360.6)(314.1747, 2299.86)(315.1688, 1558.4) FindByMolecularFeature C19 H24 N2 S 3
Ethyl 3-(N-butylacetamido)propionate +6.558 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=58.76, db=58.76, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate +6.558 + 198.1271 6.558 58.76 C18830 (221.1188, 1485.08)(199.134, 3796.38)(216.1599, 6961.61)(217.1595, 1667.37) FindByMolecularFeature C11 H21 N O3 3
Ethyl isobutyl ketone Ethyl isobutyl ketone [ C7 H14 O, overall=85.97, db=85.97, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ] 623-56-3 Ethyl isobutyl ketone + 131.131 1.132 85.97 (132.1383, 34039.08)(133.142, 2037.96) FindByMolecularFeature C7 H14 O 3 HMDB05841
Ethyl syringate Ethyl syringate [ C11 H14 O5, overall=80.10, db=80.10, CAS ID=3943-80-4, METLIN ID=84963 ] 3943-80-4 Ethyl syringate - 226.0844 3.6143334 80.1 (225.0771, 6503.27)(226.0802, 1114.1)(271.0847, 835.81) FindByMolecularFeature C11 H14 O5 3
Ethyl-L-NIO Ethyl-L-NIO [ C9 H19 N3 O2, overall=47.19, db=47.19, CAS ID=150403-97-7, METLIN ID=45488 ] 150403-97-7 Ethyl-L-NIO + 184.1188 1.3976666 47.19 (167.1183, 1972.06)(185.127, 2878.01)(202.1553, 3530.68)(369.2459, 3292.87) FindByMolecularFeature C9 H19 N3 O2 3
Euglobal-Ia1 Euglobal-Ia1 [ C23 H30 O5, overall=64.68, db=64.68, CAS ID=77844-93-0, KEGG ID=C09927, METLIN ID=68017 ] 77844-93-0 Euglobal-Ia1 + 408.1903 3.6763334 64.68 C09927 (409.1976, 5280.22)(410.2006, 1977.54) FindByMolecularFeature C23 H30 O5 3
F4-Neuroprostane (7-series) F4-Neuroprostane (7-series) [ C22 H34 O5, overall=55.54, db=55.54, KEGG ID=C13819, METLIN ID=69717 ] F4-Neuroprostane (7-series) + 378.242 5.9216666 55.54 C13819 (379.2497, 160679.05)(380.2524, 16060.65) FindByMolecularFeature C22 H34 O5 3
Famciclovir +1.2853333 Famciclovir [ C14 H19 N5 O4, overall=79.51, db=79.51, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ] 104227-87-4 Famciclovir +1.2853333 + 321.1425 1.2853333 79.51 C06993 (322.1498, 19933.64)(323.1539, 2909.15) FindByMolecularFeature C14 H19 N5 O4 3
Fensulfothion Fensulfothion [ C11 H17 O4 P S2, overall=94.69, db=94.69, CAS ID=115-90-2, KEGG ID=C14510, METLIN ID=70114 ] 115-90-2 Fensulfothion + 308.03 4.068 94.69 C14510 (309.0373, 17870.63)(310.0408, 2391.4)(311.0375, 1933.07) FindByMolecularFeature C11 H17 O4 P S2 3
Feruloylputrescine Feruloylputrescine [ C14 H20 N2 O3, overall=68.87, db=68.87, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ] 501-13-3 Feruloylputrescine + 264.1475 4.4483333 68.87 C10497 (265.1549, 10402.63)(266.1583, 2819.15)(282.1797, 1860.12) FindByMolecularFeature C14 H20 N2 O3 3
FK-409 FK-409 [ C8 H13 N3 O4, overall=47.62, db=47.62, CAS ID=138472-01-2, METLIN ID=62986 ] 138472-01-2 FK-409 + 215.0911 1.3743334 47.62 (238.0739, 2706.11)(216.0979, 8176.71)(448.1994, 1194.68) FindByMolecularFeature C8 H13 N3 O4 3
Flavokawin A Flavokawin A [ C18 H20 O5, overall=26.51, db=26.51, Lipid ID=LMPK12120550, METLIN ID=52352 ] Flavokawin A + 316.1281 3.1583335 26.51 (299.1249, 5837.02)(339.1175, 4391.35)(317.1368, 1591.45) FindByMolecularFeature C18 H20 O5 3 LMPK12120550
Flufenoxuron Flufenoxuron [ C21 H11 Cl F6 N2 O3, overall=55.60, db=55.60, CAS ID=101463-69-8, KEGG ID=C18430, METLIN ID=72237 ] 101463-69-8 Flufenoxuron - 488.0376 6.457334 55.6 C18430 (487.0304, 3437.47)(488.0317, 934.46)(489.04, 1079.31) FindByMolecularFeature C21 H11 Cl F6 N2 O3 3
Flupenthixol-O-glucuronide +3.2253335 Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=85.50, db=85.50, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide +3.2253335 + 642.2348 3.2253335 85.5 (643.2421, 28053.66)(644.2461, 8169.62)(645.249, 2880.79) FindByMolecularFeature C29 H34 F3 N3 O7 S 3
Flupenthixol-O-glucuronide +3.6863334 Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=66.63, db=66.63, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide +3.6863334 + 642.2342 3.6863334 66.63 (643.2415, 9455.13)(644.2451, 2482.33) FindByMolecularFeature C29 H34 F3 N3 O7 S 3
Flupenthixol-O-glucuronide +3.735 Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=65.40, db=65.40, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide +3.735 + 642.2339 3.735 65.4 (643.2411, 11472.68)(644.2462, 3444.81) FindByMolecularFeature C29 H34 F3 N3 O7 S 3
Flutriafol +3.6463335 Flutriafol [ C16 H13 F2 N3 O, overall=92.47, db=92.47, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ] 76674-21-0 Flutriafol +3.6463335 + 318.1296 3.6463335 92.47 C18734 (319.1369, 75432.22)(320.1404, 11592.74)(321.1435, 3440.63) FindByMolecularFeature C16 H13 F2 N3 O 3
Fortimicin KK1 Fortimicin KK1 [ C14 H30 N4 O7, overall=53.64, db=53.64, KEGG ID=C17974, METLIN ID=71970 ] Fortimicin KK1 + 388.1953 3.9683332 53.64 C17974 (389.2026, 5105.52)(390.1987, 1674.26) FindByMolecularFeature C14 H30 N4 O7 3
Fulvine +4.406 Fulvine [ C16 H23 N O5, overall=60.17, db=60.17, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ] 6029-87-4 Fulvine +4.406 + 326.1864 4.406 60.17 C10304 (349.1759, 6461.55)(350.1794, 1954.79)(327.1906, 8974.6)(328.1921, 2706.58) FindByMolecularFeature C16 H23 N O5 3
Furafylline +1.6220001 Furafylline [ C12 H12 N4 O3, overall=60.38, db=60.38, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline +1.6220001 + 260.088 1.6220001 60.38 (261.0952, 49455.53)(262.0992, 6342.92)(278.1261, 1702.29) FindByMolecularFeature C12 H12 N4 O3 3
Furfural +1.401 Furfural [ C5 H4 O2, overall=85.97, db=85.97, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ] 98-01-1 Furfural +1.401 + 96.0214 1.401 85.97 C14279 (97.0287, 53908.24)(98.0319, 3980.72)(114.0561, 2851.68)(210.0784, 3373.74) FindByMolecularFeature C5 H4 O2 3
Furfural diethyl acetal +6.207333 Furfural diethyl acetal [ C9 H14 O3, overall=84.35, db=84.35, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal +6.207333 + 170.095 6.207333 84.35 C14280 (171.1022, 18111.15)(172.1051, 2099.86)(358.2212, 2118.02) FindByMolecularFeature C9 H14 O3 3
Furmecyclox Furmecyclox [ C14 H21 N O3, overall=74.59, db=74.59, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ] 60568-05-0 Furmecyclox - 251.1513 12.024999 74.59 C18912 (250.1441, 3557.28)(251.1477, 810.74) FindByMolecularFeature C14 H21 N O3 3
Gabaculine Gabaculine [ C7 H9 N O2, overall=25.36, db=25.36, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine + 139.0611 1.0316666 25.36 C12110 (140.0684, 45777.15)(157.0953, 2479.23) FindByMolecularFeature C7 H9 N O2 3
Gabaculine +1.2533334 Gabaculine [ C7 H9 N O2, overall=84.88, db=84.88, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +1.2533334 + 117.0817 1.2533334 84.88 C12110 (140.0709, 51927.13)(141.0743, 2880.87)(257.1485, 4758.56) FindByMolecularFeature C7 H9 N O2 3
Gal?1-3GlcNAc?-Sp Gal?1-3GlcNAc?-Sp [ C16 H28 N4 O11, overall=62.59, db=62.59, CAS ID=639459-69-1, METLIN ID=3606 ] 639459-69-1 Gal?1-3GlcNAc?-Sp - 498.1824 7.182667 62.59 (497.1751, 4268.71)(498.1791, 1447.29)(499.1733, 1932.38) FindByMolecularFeature C16 H28 N4 O11 3
Ganglioside GM3 (d18:0/22:1(13Z)) Ganglioside GM3 (d18:0/22:1(13Z)) [ C63 H116 N2 O21, overall=59.57, db=59.57, METLIN ID=62623, HMP ID=HMDB11921 ] Ganglioside GM3 (d18:0/22:1(13Z)) - 1236.8103 10.586333 59.57 (1235.8055, 2862.08)(1236.8109, 2331.6)(1237.8132, 1274.12)(1281.8042, 1526.07)(1282.8064, 930.07) FindByMolecularFeature C63 H116 N2 O21 3 HMDB11921
Gatifloxacin +1.6273333 Gatifloxacin [ C19 H22 F N3 O4, overall=43.65, db=43.65, CAS ID=160738-57-8, KEGG ID=C07661, METLIN ID=43873 ] 160738-57-8 Gatifloxacin +1.6273333 + 353.1707 1.6273333 43.65 C07661 (376.1655, 3227.92)(354.1786, 3205.34)(355.1714, 1802.92)(356.1713, 2201.3) FindByMolecularFeature C19 H22 F N3 O4 3
Gentamicin C1a +4.907 Gentamicin C1a [ C19 H39 N5 O7, overall=82.20, db=82.20, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a +4.907 + 471.2674 4.907 82.2 C00908 (472.2747, 14790.56)(473.2782, 3335.0) FindByMolecularFeature C19 H39 N5 O7 3
Gentamicin X2 Gentamicin X2 [ C19 H38 N4 O10, overall=61.60, db=61.60, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 - 528.266 9.232667 61.6 C17702 (527.2587, 4611.86)(528.2619, 1599.96) FindByMolecularFeature C19 H38 N4 O10 3
Gestrinone Gestrinone [ C21 H24 O2, overall=63.98, db=63.98, CAS ID=16320-04-0, METLIN ID=3087 ] 16320-04-0 Gestrinone + 308.1805 10.401334 63.98 (309.1878, 17753.8)(310.1889, 3346.89)(311.185, 1316.03) FindByMolecularFeature C21 H24 O2 3
Gibberellin A44 Gibberellin A44 [ C20 H26 O5, overall=61.09, db=61.09, KEGG ID=C12308, METLIN ID=41242 ] Gibberellin A44 + 368.1589 3.0866668 61.09 C12308 (369.1662, 5772.58)(370.1677, 2090.72)(371.1777, 1153.76) FindByMolecularFeature C20 H26 O5 3
GlcCer(d18:2/20:0) +0.9026666 GlcCer(d18:2/20:0) [ C44 H83 N O8, overall=45.85, db=45.85, Lipid ID=LMSP0501AA34, METLIN ID=83809 ] GlcCer(d18:2/20:0) +0.9026666 + 753.6108 0.9026666 45.85 (776.6023, 7870.78)(771.6384, 5119.41) FindByMolecularFeature C44 H83 N O8 3 LMSP0501AA34
Gln Gln Trp Gln Gln Trp [ C21 H28 N6 O6, overall=68.61, db=68.61, METLIN ID=19496 ] Gln Gln Trp - 460.2075 10.117001 68.61 (459.2003, 4732.34)(460.205, 1567.03) FindByMolecularFeature C21 H28 N6 O6 3
Gln Glu Ile +3.2220001 Gln Glu Ile [ C16 H28 N4 O7, overall=92.30, db=92.30, METLIN ID=17986 ] Gln Glu Ile +3.2220001 + 388.1945 3.2220001 92.3 (411.1836, 13076.59)(412.1865, 2793.78)(413.187, 1259.39)(389.2018, 34859.96)(390.2055, 7522.04)(391.2097, 2146.8)(406.2251, 1794.14) FindByMolecularFeature C16 H28 N4 O7 3
Gln Lys Ile Gln Lys Ile [ C17 H33 N5 O5, overall=93.25, db=93.25, METLIN ID=19469 ] Gln Lys Ile + 387.2469 4.8096666 93.25 (388.2542, 56046.64)(389.2572, 9960.99)(390.2587, 2259.65) FindByMolecularFeature C17 H33 N5 O5 3
Gln Phe Leu -9.060666 Gln Phe Leu [ C20 H30 N4 O5, overall=61.49, db=61.49, METLIN ID=21065 ] Gln Phe Leu -9.060666 - 466.2451 9.060666 61.49 (465.2378, 6249.35)(466.2415, 1682.71)(467.2369, 2682.48) FindByMolecularFeature C20 H30 N4 O5 3
Gln Pro Gln Pro [ C10 H17 N3 O4, overall=54.24, db=54.24, METLIN ID=23936 ] Gln Pro + 243.1227 1.4413334 54.24 (226.1198, 7640.56)(244.13, 9114.59)(245.1402, 1693.52)(261.1488, 6540.48) FindByMolecularFeature C10 H17 N3 O4 3
Gln Pro Trp Gln Pro Trp [ C21 H27 N5 O5, overall=68.39, db=68.39, METLIN ID=22225 ] Gln Pro Trp - 429.1982 6.4810004 68.39 (428.1909, 12955.09)(429.1941, 4630.2)(430.1957, 988.13) FindByMolecularFeature C21 H27 N5 O5 3
Gln Ser Ser Gln Ser Ser [ C11 H20 N4 O7, overall=43.61, db=43.61, METLIN ID=22688 ] Gln Ser Ser + 320.1333 11.012334 43.61 (338.1659, 2217.61)(641.2761, 2051.47) FindByMolecularFeature C11 H20 N4 O7 3
Glu Ala Ala Glu Ala Ala [ C11 H19 N3 O6, overall=92.37, db=92.37, METLIN ID=18795 ] Glu Ala Ala + 289.1281 1.4476666 92.37 (312.1204, 1348.58)(290.1354, 185085.8)(291.1388, 23736.64)(292.1434, 8916.35)(293.1426, 1406.91) FindByMolecularFeature C11 H19 N3 O6 3
Glu Arg Glu Glu Arg Glu [ C16 H28 N6 O8, overall=50.84, db=50.84, METLIN ID=19396 ] Glu Arg Glu - 492.2155 9.706667 50.84 (491.2086, 3022.94)(492.2164, 1458.32) FindByMolecularFeature C16 H28 N6 O8 3
Glu Asn Tyr Glu Asn Tyr [ C18 H24 N4 O8, overall=65.83, db=65.83, METLIN ID=17230 ] Glu Asn Tyr + 441.1843 1.2473334 65.83 (442.1916, 23590.81)(443.1952, 4601.67)(444.2048, 4135.91) FindByMolecularFeature C18 H24 N4 O8 3
Glu Gln Glu Gln [ C10 H17 N3 O6, overall=73.26, db=73.26, METLIN ID=23922 ] Glu Gln - 275.1112 1.036 73.26 (274.1039, 5503.06)(275.1096, 943.62) FindByMolecularFeature C10 H17 N3 O6 3
Glucosylgalactosyl hydroxylysine Glucosylgalactosyl hydroxylysine [ C18 H34 N2 O13, overall=23.68, db=23.68, CAS ID=32448-35-4, METLIN ID=5567, HMP ID=HMDB00585 ] 32448-35-4 Glucosylgalactosyl hydroxylysine + 503.2347 7.7826667 23.68 (504.242, 4879.01)(505.2527, 2099.55) FindByMolecularFeature C18 H34 N2 O13 3 HMDB00585
Glu-P-1 Glu-P-1 [ C11 H10 N4, overall=82.68, db=82.68, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ] 67730-11-4 Glu-P-1 + 215.1162 4.2339997 82.68 C19244 (216.1235, 13395.11)(217.1266, 2157.19) FindByMolecularFeature C11 H10 N4 3
Glu-P-2 +4.022 Glu-P-2 [ C10 H8 N4, overall=67.37, db=67.37, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 +4.022 + 184.0769 4.022 67.37 C19245 (185.0842, 12592.39)(186.0845, 1520.15)(202.1083, 1886.85) FindByMolecularFeature C10 H8 N4 3
Gly His Gly His [ C8 H12 N4 O3, overall=75.10, db=75.10, METLIN ID=23939 ] Gly His + 212.0918 3.6516666 75.1 (235.0808, 3188.16)(213.0996, 9440.68)(214.1022, 630.38) FindByMolecularFeature C8 H12 N4 O3 3
Gly Leu Arg +13.437333 Gly Leu Arg [ C14 H28 N6 O4, overall=47.38, db=47.38, METLIN ID=20968 ] Gly Leu Arg +13.437333 + 344.2212 13.437333 47.38 (327.2184, 1657.26)(345.2242, 3203.25)(362.2548, 1969.88) FindByMolecularFeature C14 H28 N6 O4 3
Gly Leu Leu +3.2363331 Gly Leu Leu [ C14 H27 N3 O4, overall=83.15, db=83.15, METLIN ID=17793 ] Gly Leu Leu +3.2363331 + 301.2001 3.2363331 83.15 (324.1901, 2746.21)(302.2073, 6272.74)(303.2103, 1261.11) FindByMolecularFeature C14 H27 N3 O4 3
Gly Phe Ile Gly Phe Ile [ C17 H25 N3 O4, overall=82.50, db=82.50, METLIN ID=15963 ] Gly Phe Ile + 352.211 1.3273333 82.5 (353.2183, 9858.05)(354.2214, 2331.53) FindByMolecularFeature C17 H25 N3 O4 3
Gly Pro Gly +3.07 Gly Pro Gly [ C9 H15 N3 O4, overall=96.80, db=96.80, METLIN ID=17426 ] Gly Pro Gly +3.07 + 229.1069 3.07 96.8 (212.1023, 9025.4)(230.1142, 60691.52)(231.1175, 7059.79)(232.1192, 1502.04) FindByMolecularFeature C9 H15 N3 O4 3
Gly Pro Val Gly Pro Val [ C12 H21 N3 O4, overall=63.41, db=63.41, METLIN ID=16816 ] Gly Pro Val + 271.1539 1.048 63.41 (254.1516, 2538.5)(272.1607, 9314.53)(273.1594, 2119.08) FindByMolecularFeature C12 H21 N3 O4 3
Gly Val Met Gly Val Met [ C12 H23 N3 O4 S, overall=68.71, db=68.71, METLIN ID=19402 ] Gly Val Met + 327.1258 4.485 68.71 (328.1331, 29283.98)(329.1368, 4733.7)(330.1352, 2207.28) FindByMolecularFeature C12 H23 N3 O4 S 3
Glycyl-L-leucine +3.2303333 Glycyl-L-leucine [ C8 H16 N2 O3, overall=82.20, db=82.20, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +3.2303333 + 188.1167 3.2303333 82.2 C02155 (211.1083, 21751.01)(189.124, 37596.35)(190.126, 4631.53) FindByMolecularFeature C8 H16 N2 O3 3 HMDB00759
Glycyl-L-leucine -3.6330001 Glycyl-L-leucine [ C8 H16 N2 O3, overall=87.15, db=87.15, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine -3.6330001 - 188.1158 3.6330001 87.15 C02155 (187.1086, 22337.41)(188.1115, 1946.35) FindByMolecularFeature C8 H16 N2 O3 3 HMDB00759
Gly-Ser-OH Gly-Ser-OH [ C10 H10 N2 O7, overall=82.05, db=82.05, METLIN ID=65145 ] Gly-Ser-OH - 270.0479 4.4839997 82.05 (269.0406, 6777.17)(270.0445, 892.87) FindByMolecularFeature C10 H10 N2 O7 3
halazone halazone [ C7 H5 Cl2 N O4 S, overall=73.38, db=73.38, CAS ID=80-13-7, METLIN ID=4061 ] 80-13-7 halazone - 328.9517 1.4050001 73.38 (327.9445, 6351.95)(328.9481, 1413.7)(329.9432, 4428.8) FindByMolecularFeature C7 H5 Cl2 N O4 S 3
Harmine Harmine [ C13 H12 N2 O, overall=68.69, db=68.69, CAS ID=442-51-3, KEGG ID=C06538, METLIN ID=43924 ] 442-51-3 Harmine + 212.0915 3.6996667 68.69 C06538 (235.0819, 2386.92)(213.1005, 10680.88)(214.1071, 2005.94) FindByMolecularFeature C13 H12 N2 O 3
HC Blue No. 2 +1.3686666 HC Blue No. 2 [ C12 H19 N3 O5, overall=58.11, db=58.11, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ] 33229-34-4 HC Blue No. 2 +1.3686666 + 285.1336 1.3686666 58.11 C19429 (286.1408, 39616.86)(287.1401, 8580.45)(288.1402, 6569.13) FindByMolecularFeature C12 H19 N3 O5 3
Hemigossypol Hemigossypol [ C15 H16 O4, overall=66.12, db=66.12, KEGG ID=C09680, METLIN ID=41202 ] Hemigossypol + 260.1028 8.297334 66.12 C09680 (261.1101, 13065.32)(262.1138, 2872.43) FindByMolecularFeature C15 H16 O4 3
Hemigossypol +3.3586667 Hemigossypol [ C15 H16 O4, overall=67.56, db=67.56, KEGG ID=C09680, METLIN ID=41202 ] Hemigossypol +3.3586667 + 277.1329 3.3586667 67.56 C09680 (260.1297, 2613.38)(278.1402, 13598.86)(279.1425, 3329.3) FindByMolecularFeature C15 H16 O4 3
Heptabarbital Heptabarbital [ C13 H18 N2 O3, overall=74.77, db=74.77, CAS ID=509-86-4, KEGG ID=C17725, METLIN ID=71883 ] 509-86-4 Heptabarbital + 267.1586 4.1489997 74.77 C17725 (268.1659, 13952.45)(269.1667, 2920.3) FindByMolecularFeature C13 H18 N2 O3 3
Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid [ C16 H33 N O2, overall=47.62, db=47.62, Lipid ID=LMFA01100016, METLIN ID=74869 ] Hexadecanoic acid, 2-amino-, (R)-; (R)-2-Aminohexadecanoic acid + 271.2503 9.503333 47.62 (294.2407, 2208.91)(272.2584, 3210.45) FindByMolecularFeature C16 H33 N O2 3 LMFA01100016
Hexanoylglycine +5.0066667 Hexanoylglycine [ C8 H15 N O3, overall=31.26, db=31.26, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +5.0066667 + 173.1069 5.0066667 31.26 (196.0983, 2396.33)(174.1136, 5079.71)(175.1223, 1304.73) FindByMolecularFeature C8 H15 N O3 3 HMDB00701
Hexobarbitone +1.6183333 Hexobarbitone [ C12 H16 N2 O3, overall=41.63, db=41.63, CAS ID=56-29-1, KEGG ID=C11723, METLIN ID=69178 ] 56-29-1 Hexobarbitone +1.6183333 + 236.1157 1.6183333 41.63 C11723 (495.2277, 1320.33)(237.1257, 3877.49)(254.1487, 4880.43) FindByMolecularFeature C12 H16 N2 O3 3
His Arg Arg His Arg Arg [ C18 H33 N11 O4, overall=48.91, db=48.91, METLIN ID=23520 ] His Arg Arg - 527.2895 5.4753327 48.91 (526.2825, 2412.65)(527.2868, 1035.89) FindByMolecularFeature C18 H33 N11 O4 3
His Gly Pro His Gly Pro [ C13 H19 N5 O4, overall=81.15, db=81.15, METLIN ID=23427 ] His Gly Pro + 309.1424 0.9919999 81.15 (310.1497, 31794.43)(311.1533, 5064.54) FindByMolecularFeature C13 H19 N5 O4 3
His Thr His Thr [ C10 H16 N4 O4, overall=69.73, db=69.73, METLIN ID=24036 ] His Thr + 256.1181 3.3436668 69.73 (257.1254, 15030.75)(258.1281, 3229.49)(259.1232, 1548.79) FindByMolecularFeature C10 H16 N4 O4 3
Homocysteinesulfinic acid Homocysteinesulfinic acid [ C4 H9 N O4 S, overall=98.92, db=98.92, CAS ID=31523-80-5, METLIN ID=58413, HMP ID=HMDB06462 ] 31523-80-5 Homocysteinesulfinic acid - 167.0254 1.066 98.92 (166.0182, 42570.33)(167.0212, 2175.64)(168.0157, 1889.14) FindByMolecularFeature C4 H9 N O4 S 3 HMDB06462
HoPhe-Met-OH HoPhe-Met-OH [ C20 H22 N2 O6 S, overall=64.53, db=64.53, METLIN ID=65194 ] HoPhe-Met-OH - 418.1213 1.6336666 64.53 (417.1122, 3519.15)(418.1157, 1170.48) FindByMolecularFeature C20 H22 N2 O6 S 3
Hydroxypentobarbital Hydroxypentobarbital [ C11 H18 N2 O4, overall=67.74, db=67.74, CAS ID=4241-40-1, METLIN ID=495 ] 4241-40-1 Hydroxypentobarbital + 242.1281 3.5323334 67.74 (243.1354, 13717.37)(244.1313, 2649.19)(260.1612, 11124.12)(261.1633, 1547.4) FindByMolecularFeature C11 H18 N2 O4 3
Hydroxypentobarbital +3.167 Hydroxypentobarbital [ C11 H18 N2 O4, overall=73.73, db=73.73, CAS ID=4241-40-1, METLIN ID=495 ] 4241-40-1 Hydroxypentobarbital +3.167 + 242.1277 3.167 73.73 (265.1195, 3132.16)(243.135, 16381.36)(244.1361, 2914.94) FindByMolecularFeature C11 H18 N2 O4 3
Hydroxyphenoxyethylaminohydroxypropanol +3.3066666 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=72.97, db=72.97, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +3.3066666 + 227.1166 3.3066666 72.97 (228.1239, 18945.29)(229.1259, 3615.5) FindByMolecularFeature C11 H17 N O4 3
Hydroxyphenoxyethylaminohydroxypropanol +3.6796665 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=73.37, db=73.37, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +3.6796665 + 227.1161 3.6796665 73.37 (228.1241, 22129.62)(229.1261, 4048.72) FindByMolecularFeature C11 H17 N O4 3
Hydroxythiopental Hydroxythiopental [ C11 H18 N2 O3 S, overall=92.08, db=92.08, CAS ID=104328-21-4, METLIN ID=2834 ] 104328-21-4 Hydroxythiopental + 258.1035 1.0026667 92.08 (259.1108, 28575.35)(260.1138, 4594.88)(261.1153, 1642.05) FindByMolecularFeature C11 H18 N2 O3 S 3
Hygromycin A Hygromycin A [ C23 H29 N O12, overall=69.36, db=69.36, CAS ID=6379-56-2, KEGG ID=C17579, METLIN ID=71788 ] 6379-56-2 Hygromycin A + 511.1666 3.6763334 69.36 C17579 (512.1739, 8458.38)(513.1769, 2103.6) FindByMolecularFeature C23 H29 N O12 3
Hymenoxon Hymenoxon [ C15 H22 O5, overall=76.55, db=76.55, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ] 57377-32-9 Hymenoxon + 304.1275 1.0273334 76.55 C09482 (305.1347, 17228.06)(306.1382, 3563.23) FindByMolecularFeature C15 H22 O5 3
IACI -7.860334 IACI [ C26 H27 I N6 O3, overall=61.03, db=61.03, KEGG ID=C11600, METLIN ID=69121 ] IACI -7.860334 - 598.1208 7.860334 61.03 C11600 (597.1136, 3079.67)(598.1164, 968.16)(599.1112, 1947.74)(600.1142, 561.21) FindByMolecularFeature C26 H27 I N6 O3 3
Ibutilide -9.058666 Ibutilide [ C20 H36 N2 O3 S, overall=45.95, db=45.95, CAS ID=122647-31-8, KEGG ID=C07753, METLIN ID=754 ] 122647-31-8 Ibutilide -9.058666 - 444.2629 9.058666 45.95 C07753 (443.2556, 84267.3)(444.2589, 21869.16)(445.2536, 28449.63)(446.257, 7408.68)(447.2607, 1368.41) FindByMolecularFeature C20 H36 N2 O3 S 3
Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C13 H18 O6, overall=78.86, db=78.86, CAS ID=95233-52-6, METLIN ID=773 ] 95233-52-6 Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) + 270.111 4.9423337 78.86 (293.1003, 15139.73)(294.1053, 2429.24)(271.1182, 5912.09)(288.1445, 2994.86) FindByMolecularFeature C13 H18 O6 3
Idebenone Metabolite (QS-10) Idebenone Metabolite (QS-10) [ C19 H28 O6, overall=72.83, db=72.83, CAS ID=58185-99-2, METLIN ID=758 ] 58185-99-2 Idebenone Metabolite (QS-10) + 374.1701 1.1926666 72.83 (375.1774, 7860.88)(376.179, 2104.41) FindByMolecularFeature C19 H28 O6 3
Ile Lys Met Ile Lys Met [ C17 H34 N4 O4 S, overall=62.86, db=62.86, METLIN ID=20653 ] Ile Lys Met - 450.2499 9.232667 62.86 (449.2426, 8661.29)(450.2467, 2308.43)(451.2409, 3379.83)(452.2451, 491.95) FindByMolecularFeature C17 H34 N4 O4 S 3
Ile Phe +5.0833335 Ile Phe [ C15 H22 N2 O3, overall=67.30, db=67.30, METLIN ID=24033 ] Ile Phe +5.0833335 + 278.1621 5.0833335 67.3 (279.1694, 10995.29)(280.1733, 3052.32) FindByMolecularFeature C15 H22 N2 O3 3
Imatinib Imatinib [ C29 H31 N7 O, overall=48.53, db=48.53, CAS ID=220127-57-1, METLIN ID=45466 ] 220127-57-1 Imatinib - 493.2636 7.7619996 48.53 (492.2554, 5131.17)(493.2606, 1403.42) FindByMolecularFeature C29 H31 N7 O 3
Imidazoleacetic acid -1.3876667 Imidazoleacetic acid [ C5 H6 N2 O2, overall=42.09, db=42.09, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid -1.3876667 - 126.042 1.3876667 42.09 C02835 (251.0767, 2730.38)(297.0822, 687.98)(125.0347, 2814.91) FindByMolecularFeature C5 H6 N2 O2 3 HMDB02024
Indole-3-acetaldoxime N-oxide Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, overall=40.31, db=40.31, KEGG ID=C17204, METLIN ID=71605 ] Indole-3-acetaldoxime N-oxide + 190.0753 5.691 40.31 C17204 (213.0647, 7103.75)(191.0824, 4865.64) FindByMolecularFeature C10 H10 N2 O2 3
Indole-3-carboxaldehyde +5.640333 Indole-3-carboxaldehyde [ C9 H7 N O, overall=99.00, db=99.00, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde +5.640333 + 145.053 5.640333 99 C08493 (168.0428, 3907.67)(146.0604, 136716.64)(147.0636, 13201.02)(148.0674, 1265.6) FindByMolecularFeature C9 H7 N O 3
Iopodic acid Iopodic acid [ C12 H13 I3 N2 O2, overall=40.48, db=40.48, CAS ID=5587-89-3, KEGG ID=C18093, METLIN ID=72022 ] 5587-89-3 Iopodic acid + 619.7937 0.884 40.48 C18093 (620.801, 12906.23)(621.8058, 3514.59)(622.7936, 9764.27) FindByMolecularFeature C12 H13 I3 N2 O2 3
Isobutylmethylxanthine Isobutylmethylxanthine [ C10 H14 N4 O2, overall=60.80, db=60.80, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine + 222.112 3.0983334 60.8 (245.1013, 4520.38)(223.1192, 8282.8)(224.1266, 800.06)(225.1276, 856.23)(240.1436, 3015.59) FindByMolecularFeature C10 H14 N4 O2 3
Isodomoic acid A -6.0773335 Isodomoic acid A [ C15 H21 N O6, overall=81.22, db=81.22, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A -6.0773335 - 311.136 6.0773335 81.22 C20027 (310.1287, 7163.24)(311.132, 1389.09) FindByMolecularFeature C15 H21 N O6 3
Isonicotineamide Isonicotineamide [ C6 H6 N2 O, overall=87.52, db=87.52, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ] 1453-82-3 Isonicotineamide + 122.0479 1.1256667 87.52 C02421 (123.0552, 27821.76)(124.058, 2333.35)(262.1298, 2323.34) FindByMolecularFeature C6 H6 N2 O 3
Isonicotineamide +1.3603334 Isonicotineamide [ C6 H6 N2 O, overall=87.73, db=87.73, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ] 1453-82-3 Isonicotineamide +1.3603334 + 122.0478 1.3603334 87.73 C02421 (123.0551, 26095.2)(124.0581, 1886.99)(262.1297, 4354.69)(245.1028, 2329.96) FindByMolecularFeature C6 H6 N2 O 3
Isopropenylacetic acid +3.2966669 Isopropenylacetic acid [ C5 H8 O2, overall=84.23, db=84.23, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid +3.2966669 + 100.0525 3.2966669 84.23 (101.0598, 39552.61)(102.0628, 3398.32)(218.1403, 2572.67) FindByMolecularFeature C5 H8 O2 3 LMFA01020110
Isopropenylacetic acid -4.0973334 Isopropenylacetic acid [ C5 H8 O2, overall=87.00, db=87.00, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid -4.0973334 - 100.0524 4.0973334 87 (99.0459, 1553.66)(145.0505, 13786.52)(146.0539, 1082.76) FindByMolecularFeature C5 H8 O2 3 LMFA01020110
Isorhamnetin 3-gentiotrioside-7-glucoside Isorhamnetin 3-gentiotrioside-7-glucoside [ C40 H52 O27, overall=28.59, db=28.59, Lipid ID=LMPK12112360, METLIN ID=50776 ] Isorhamnetin 3-gentiotrioside-7-glucoside - 1010.2743 0.891 28.59 (1009.267, 3623.99)(1010.261, 2575.71)(1011.2609, 1861.44) FindByMolecularFeature C40 H52 O27 3 LMPK12112360
I-Urobilin +7.7826667 I-Urobilin [ C33 H42 N4 O6, overall=54.88, db=54.88, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +7.7826667 + 590.3107 7.7826667 54.88 C05794 (591.3179, 7824.89)(592.3216, 2554.65)(593.3323, 3155.04) FindByMolecularFeature C33 H42 N4 O6 3 HMDB04160
Ivermectin B1a +11.734666 Ivermectin B1a [ C48 H74 O14, overall=96.71, db=96.71, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a +11.734666 + 437.2538 11.734666 96.71 C07970 (455.2884, 3115.02)(892.5412, 11280.24)(893.5446, 6085.92)(894.5482, 1906.54) FindByMolecularFeature C48 H74 O14 3
Juvabione Juvabione [ C16 H26 O3, overall=66.40, db=66.40, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ] 17904-27-7 Juvabione + 288.1688 3.6483335 66.4 C09693 (289.1761, 9929.74)(290.1763, 1927.16) FindByMolecularFeature C16 H26 O3 3
Juvabione +1.3946667 Juvabione [ C16 H26 O3, overall=29.49, db=29.49, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ] 17904-27-7 Juvabione +1.3946667 + 288.165 1.3946667 29.49 C09693 (311.1528, 2116.92)(289.175, 2658.93) FindByMolecularFeature C16 H26 O3 3
JWH 073 3-methylbutyl homolog JWH 073 3-methylbutyl homolog [ C24 H23 N O, overall=61.75, db=61.75, METLIN ID=64782 ] JWH 073 3-methylbutyl homolog + 363.1637 1.627 61.75 (346.155, 2030.85)(364.1695, 6207.57)(365.1657, 1942.57)(366.1762, 6881.0)(367.1738, 1683.81)(368.1644, 1421.53) FindByMolecularFeature C24 H23 N O 3
Kalihinol A Kalihinol A [ C22 H33 Cl N2 O2, overall=55.56, db=55.56, CAS ID=91294-83-6, KEGG ID=C17004, METLIN ID=71495 ] 91294-83-6 Kalihinol A + 409.2513 6.022333 55.56 C17004 (410.258, 21271.71)(411.2618, 1934.41) FindByMolecularFeature C22 H33 Cl N2 O2 3
Kanamycin -9.062333 Kanamycin [ C18 H36 N4 O11, overall=71.79, db=71.79, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ] Kanamycin -9.062333 - 544.2606 9.062333 71.79 C01822 (543.2533, 4749.58)(544.2571, 1301.11) FindByMolecularFeature C18 H36 N4 O11 3
Kanokoside A +1.6393334 Kanokoside A [ C21 H32 O12, overall=74.82, db=74.82, KEGG ID=C17428, METLIN ID=71684 ] Kanokoside A +1.6393334 + 493.216 1.6393334 74.82 C17428 (494.2233, 10919.81)(495.2264, 3210.28) FindByMolecularFeature C21 H32 O12 3
Ketorolac Ketorolac [ C15 H13 N O3, overall=62.61, db=62.61, CAS ID=74103-07-4, KEGG ID=C07062, METLIN ID=906 ] 74103-07-4 Ketorolac + 272.1169 4.951667 62.61 C07062 (273.1242, 7568.6)(274.1257, 2268.52) FindByMolecularFeature C15 H13 N O3 3
Khellin Khellin [ C14 H12 O5, overall=83.13, db=83.13, Lipid ID=LMPK13110001, CAS ID=82-02-0, KEGG ID=C09010, METLIN ID=41035 ] 82-02-0 Khellin - 260.0676 6.595333 83.13 C09010 (259.0603, 7032.19)(260.0635, 1059.92) FindByMolecularFeature C14 H12 O5 3 LMPK13110001
Kinetin Riboside +1.005 Kinetin Riboside [ C15 H17 N5 O5, overall=50.01, db=50.01, CAS ID=4338-47-0, METLIN ID=43508 ] 4338-47-0 Kinetin Riboside +1.005 + 347.1219 1.005 50.01 (348.1291, 8858.67)(349.1372, 3856.45) FindByMolecularFeature C15 H17 N5 O5 3
Lappaol C Lappaol C [ C30 H34 O10, overall=77.09, db=77.09, KEGG ID=C17686, METLIN ID=71863 ] Lappaol C + 554.2191 3.4363334 77.09 C17686 (555.2264, 18926.8)(556.2284, 5830.72)(557.2341, 1567.81) FindByMolecularFeature C30 H34 O10 3
L-Arginine phosphate L-Arginine phosphate [ C6 H15 N4 O5 P, overall=33.00, db=33.00, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ] 1189-11-3 L-Arginine phosphate + 254.0807 1.6036667 33 C05945 (277.0693, 7278.49)(272.1187, 4731.6) FindByMolecularFeature C6 H15 N4 O5 P 3
Lauroyl-CoA Lauroyl-CoA [ C33 H58 N7 O17 P3 S, overall=60.37, db=60.37, CAS ID=6244-92-4, KEGG ID=C01832, METLIN ID=63308, HMP ID=HMDB03571 ] 6244-92-4 Lauroyl-CoA - 995.2911 0.89299995 60.37 C01832 (994.2838, 2289.2)(995.2692, 1883.9)(996.2889, 2332.39) FindByMolecularFeature C33 H58 N7 O17 P3 S 3 HMDB03571
Lentiginosine +1.4363333 Lentiginosine [ C8 H15 N O2, overall=69.92, db=69.92, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.4363333 + 174.1374 1.4363333 69.92 C10155 (157.1343, 3717.09)(175.1447, 14095.89)(176.1447, 2205.49) FindByMolecularFeature C8 H15 N O2 3
Leptophos +0.8833334 Leptophos [ C13 H10 Br Cl2 O3 P S, overall=24.76, db=24.76, CAS ID=21609-90-5, KEGG ID=C19003, METLIN ID=72754 ] 21609-90-5 Leptophos +0.8833334 + 403.8787 0.8833334 24.76 C19003 (426.8686, 22841.39)(830.7394, 5410.04) FindByMolecularFeature C13 H10 Br Cl2 O3 P S 3
Leu Ala +1.6496668 Leu Ala [ C9 H18 N2 O3, overall=80.03, db=80.03, CAS ID=, METLIN ID=44685 ] Leu Ala +1.6496668 + 202.1326 1.6496668 80.03 (225.1225, 6059.44)(203.1399, 46357.33)(204.1411, 5606.16) FindByMolecularFeature C9 H18 N2 O3 3
Leucomycin A1 Leucomycin A1 [ C40 H67 N O14, overall=42.04, db=42.04, CAS ID=16846-34-7, KEGG ID=C14056, METLIN ID=69770 ] 16846-34-7 Leucomycin A1 - 415.7284 0.8863334 42.04 C14056 (830.4521, 5905.38)(414.718, 1244.98) FindByMolecularFeature C40 H67 N O14 3
Leukotriene E3 Leukotriene E3 [ C23 H39 N O5 S, overall=72.50, db=72.50, CAS ID=79494-05-6, METLIN ID=58122, HMP ID=HMDB02355 ] 79494-05-6 Leukotriene E3 + 463.2406 3.4356668 72.5 (464.2478, 13554.83)(465.2498, 3538.28)(466.2416, 1361.16) FindByMolecularFeature C23 H39 N O5 S 3 HMDB02355
Levetiracetam Levetiracetam [ C8 H14 N2 O2, overall=47.14, db=47.14, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ] 102767-28-2 Levetiracetam + 170.1055 1.3943334 47.14 C07841 (153.1027, 5313.36)(171.1131, 8703.63)(341.215, 2989.32) FindByMolecularFeature C8 H14 N2 O2 3
Levoamine (Chloramphenicol D base) Levoamine (Chloramphenicol D base) [ C9 H12 N2 O4, overall=46.13, db=46.13, CAS ID=716-61-0, METLIN ID=639 ] 716-61-0 Levoamine (Chloramphenicol D base) + 212.08 1.3943334 46.13 (213.0881, 1613.71)(230.1141, 16846.66)(442.1928, 2409.42)(425.1653, 3932.0) FindByMolecularFeature C9 H12 N2 O4 3
Levofuraltadone Levofuraltadone [ C13 H16 N4 O6, overall=80.68, db=80.68, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ] 3795-88-8 Levofuraltadone + 346.088 1.6546665 80.68 C19267 (329.0862, 1912.97)(347.0952, 18976.89)(348.0999, 3002.62) FindByMolecularFeature C13 H16 N4 O6 3
L-Glutamic acid dibutyl ester L-Glutamic acid dibutyl ester [ C13 H25 N O4, overall=85.09, db=85.09, CAS ID=4261-76-1, METLIN ID=3545 ] 4261-76-1 L-Glutamic acid dibutyl ester + 276.2056 1.0743333 85.09 (277.2128, 30011.64)(278.2161, 4579.82) FindByMolecularFeature C13 H25 N O4 3
Linopirdine +4.558666 Linopirdine [ C26 H21 N3 O, overall=65.36, db=65.36, CAS ID=105431-72-9, KEGG ID=C13780, METLIN ID=69701 ] 105431-72-9 Linopirdine +4.558666 + 391.1664 4.558666 65.36 C13780 (392.1737, 39863.5)(393.1773, 8117.77)(394.1847, 5006.63) FindByMolecularFeature C26 H21 N3 O 3
L-isoleucyl-L-proline +1.0176667 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=97.24, db=97.24, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +1.0176667 + 228.148 1.0176667 97.24 (229.1543, 2058.84)(246.182, 149767.03)(247.185, 20038.04)(248.1872, 2550.79) FindByMolecularFeature C11 H20 N2 O3 3 HMDB11174
Lisuride -11.095668 Lisuride [ C20 H26 N4 O, overall=82.05, db=82.05, CAS ID=18016-80-3, METLIN ID=1010 ] 18016-80-3 Lisuride -11.095668 - 398.2319 11.095668 82.05 (397.2247, 2641.32)(398.2286, 708.02) FindByMolecularFeature C20 H26 N4 O 3
Lithospermoside Lithospermoside [ C14 H19 N O8, overall=75.15, db=75.15, CAS ID=63492-69-3, KEGG ID=C17771, METLIN ID=71891 ] 63492-69-3 Lithospermoside + 329.1093 1.0006667 75.15 C17771 (330.1166, 21441.98)(331.1213, 3724.84)(347.1426, 1705.89) FindByMolecularFeature C14 H19 N O8 3
L-Lysine L-Lysine [ C6 H14 N2 O2, overall=67.51, db=67.51, CAS ID=56-87-1, KEGG ID=C00047, METLIN ID=25, HMP ID=HMDB00182 ] 56-87-1 L-Lysine + 146.1054 0.921 67.51 C00047 (169.0945, 3003.08)(147.1141, 15979.53)(148.109, 2155.76) FindByMolecularFeature C6 H14 N2 O2 3 HMDB00182
L-NIO L-NIO [ C7 H15 N3 O2, overall=95.25, db=95.25, CAS ID=36889-13-1, METLIN ID=62971 ] 36889-13-1 L-NIO + 173.117 3.0696666 95.25 (174.1243, 69017.64)(175.1272, 7958.4)(176.1291, 1394.57) FindByMolecularFeature C7 H15 N3 O2 3
Lochnerinine Lochnerinine [ C22 H26 N2 O4, overall=68.05, db=68.05, CAS ID=, KEGG ID=C11812, METLIN ID=64319 ] Lochnerinine + 399.2158 6.9320006 68.05 C11812 (400.2238, 5037.67)(401.226, 1826.73)(799.4374, 1725.31) FindByMolecularFeature C22 H26 N2 O4 3
Loroxanthin ester/ Loroxanthin dodecenoate Loroxanthin ester/ Loroxanthin dodecenoate [ C52 H76 O4, overall=90.82, db=90.82, Lipid ID=LMPR01070157, METLIN ID=41412 ] Loroxanthin ester/ Loroxanthin dodecenoate - 810.581 10.587 90.82 (809.5738, 10637.57)(810.5775, 5070.22)(811.5784, 1773.17)(791.5627, 1309.23)(792.5671, 770.52) FindByMolecularFeature C52 H76 O4 3 LMPR01070157
L-prolyl-L-glycine +1.117 L-prolyl-L-glycine [ C7 H12 N2 O3, overall=84.78, db=84.78, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine +1.117 + 172.0854 1.117 84.78 (155.0817, 5455.31)(173.0926, 173489.86)(174.0959, 17394.15) FindByMolecularFeature C7 H12 N2 O3 3 HMDB11178
Luffariellolide Luffariellolide [ C25 H38 O3, overall=60.47, db=60.47, CAS ID=111149-87-2, KEGG ID=C19901, METLIN ID=73422 ] 111149-87-2 Luffariellolide + 408.2646 14.084 60.47 C19901 (409.2718, 3438.85)(410.2735, 1556.03) FindByMolecularFeature C25 H38 O3 3
Lumichrome -1.6136667 Lumichrome [ C12 H10 N4 O2, overall=71.95, db=71.95, CAS ID=1086-80-2, KEGG ID=C01727, METLIN ID=64742 ] 1086-80-2 Lumichrome -1.6136667 - 242.0787 1.6136667 71.95 C01727 (241.075, 2482.65)(242.074, 778.14)(301.0916, 1491.0)(287.0768, 12828.96)(288.0797, 2454.19) FindByMolecularFeature C12 H10 N4 O2 3
L-Urobilin -9.252 L-Urobilin [ C33 H46 N4 O6, overall=61.94, db=61.94, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=63921 ] 34217-90-8 L-Urobilin -9.252 - 594.3388 9.252 61.94 C05793 (593.3316, 36151.32)(594.3355, 12252.46)(595.3474, 14477.41)(596.351, 4830.48)(597.3549, 825.21) FindByMolecularFeature C33 H46 N4 O6 3
L-Urobilinogen -8.039666 L-Urobilinogen [ C33 H48 N4 O6, overall=67.07, db=67.07, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen -8.039666 - 596.3554 8.039666 67.07 C05789 (595.3485, 3620.08)(596.351, 1495.89)(641.3512, 1064.18) FindByMolecularFeature C33 H48 N4 O6 3
Lys His Lys Lys His Lys [ C18 H33 N7 O4, overall=78.44, db=78.44, METLIN ID=20693 ] Lys His Lys - 471.2818 7.1819997 78.44 (470.2746, 7826.73)(471.277, 1714.84) FindByMolecularFeature C18 H33 N7 O4 3
Lys Leu +1.369 Lys Leu [ C12 H25 N3 O3, overall=83.74, db=83.74, METLIN ID=23967 ] Lys Leu +1.369 + 259.1902 1.369 83.74 (282.1797, 3571.76)(260.1975, 53704.54)(261.1999, 9015.74) FindByMolecularFeature C12 H25 N3 O3 3
Lys Lys Trp -9.258333 Lys Lys Trp [ C23 H36 N6 O4, overall=77.78, db=77.78, METLIN ID=23569 ] Lys Lys Trp -9.258333 - 460.2784 9.258333 77.78 (459.2711, 10484.67)(460.2748, 3020.21) FindByMolecularFeature C23 H36 N6 O4 3
Lys Pro +1.0523334 Lys Pro [ C11 H21 N3 O3, overall=78.30, db=78.30, METLIN ID=23888 ] Lys Pro +1.0523334 + 243.1587 1.0523334 78.3 (244.166, 28103.01)(245.1656, 4170.73) FindByMolecularFeature C11 H21 N3 O3 3
Lys Ser Lys Ser [ C9 H19 N3 O4, overall=48.75, db=48.75, METLIN ID=23722 ] Lys Ser + 238.0973 3.1336668 48.75 (239.1028, 4405.81)(240.0977, 1033.59)(256.1291, 5460.36)(257.121, 1980.96)(477.2014, 5211.49)(478.2048, 1371.43) FindByMolecularFeature C9 H19 N3 O4 3
Lys-Nap-OH Lys-Nap-OH [ C24 H25 N3 O6, overall=60.78, db=60.78, METLIN ID=65329 ] Lys-Nap-OH + 451.1727 1.4000001 60.78 (434.1778, 1869.41)(474.1627, 3609.48)(475.174, 1601.96)(476.1669, 3455.4)(477.1664, 484.34)(452.1795, 5081.08)(453.1946, 1802.66) FindByMolecularFeature C24 H25 N3 O6 3
Lys-Val-OH +1.3976666 Lys-Val-OH [ C16 H23 N3 O6, overall=60.99, db=60.99, METLIN ID=65128 ] Lys-Val-OH +1.3976666 + 370.1832 1.3976666 60.99 (371.1927, 4729.22)(372.1955, 1866.9)(388.2152, 1444.29) FindByMolecularFeature C16 H23 N3 O6 3
M 344 +11.351334 M 344 [ C16 H25 N3 O3, overall=52.05, db=52.05, CAS ID=251456-60-7, METLIN ID=45479 ] 251456-60-7 M 344 +11.351334 + 324.2173 11.351334 52.05 (325.2245, 5383.74)(326.2299, 1568.75)(327.2163, 1718.39) FindByMolecularFeature C16 H25 N3 O3 3
M 344 +4.715667 M 344 [ C16 H25 N3 O3, overall=82.42, db=82.42, CAS ID=251456-60-7, METLIN ID=45479 ] 251456-60-7 M 344 +4.715667 + 307.1901 4.715667 82.42 (308.1974, 10968.33)(309.1992, 2309.13) FindByMolecularFeature C16 H25 N3 O3 3
Maculosin +3.618 Maculosin [ C14 H16 N2 O3, overall=68.02, db=68.02, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ] 2/4/4549 Maculosin +3.618 + 260.1174 3.618 68.02 C10605 (261.1247, 10859.01)(262.1257, 1068.9) FindByMolecularFeature C14 H16 N2 O3 3
Madecassic Acid Madecassic Acid [ C30 H48 O6, overall=68.88, db=68.88, CAS ID=18449-41-7, METLIN ID=43874 ] 18449-41-7 Madecassic Acid + 504.345 6.8553333 68.88 (527.3338, 4419.03)(528.337, 1860.02)(522.3794, 2666.93) FindByMolecularFeature C30 H48 O6 3
Magnoshinin -6.6416664 Magnoshinin [ C24 H30 O6, overall=82.71, db=82.71, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin -6.6416664 - 414.2061 6.6416664 82.71 C10658 (413.1989, 9334.58)(414.2022, 2594.02)(415.2022, 975.87) FindByMolecularFeature C24 H30 O6 3
Malyngamide C Malyngamide C [ C24 H38 Cl N O5, overall=52.70, db=52.70, METLIN ID=65385 ] Malyngamide C + 455.2421 7.799333 52.7 (478.2374, 1357.7)(456.2494, 8518.43)(457.2525, 2836.13) FindByMolecularFeature C24 H38 Cl N O5 3
m-Aminophenol +1.2426667 m-Aminophenol [ C6 H7 N O, overall=87.02, db=87.02, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ] 591-27-5 m-Aminophenol +1.2426667 + 87.0712 1.2426667 87.02 C05058 (110.0604, 318919.28)(111.0635, 23779.69)(197.1293, 3339.22) FindByMolecularFeature C6 H7 N O 3
Mannosyl-1beta-phosphomycoketide C34 Mannosyl-1beta-phosphomycoketide C34 [ C40 H81 O9 P, overall=62.61, db=62.61, Lipid ID=LMPK01000061, METLIN ID=82404 ] Mannosyl-1beta-phosphomycoketide C34 - 782.5685 9.708 62.61 (781.5612, 7499.85)(782.5652, 3829.84) FindByMolecularFeature C40 H81 O9 P 3 LMPK01000061
MC-207,110 +7.7816663 MC-207,110 [ C25 H30 N6 O2, overall=69.05, db=69.05, KEGG ID=C11602, METLIN ID=69123 ] MC-207,110 +7.7816663 + 446.2433 7.7816663 69.05 C11602 (447.2506, 10741.26)(448.2533, 3760.28)(449.2532, 2945.94) FindByMolecularFeature C25 H30 N6 O2 3
MCI-186 MCI-186 [ C10 H10 N2 O, overall=84.46, db=84.46, CAS ID=89-25-8, KEGG ID=C13008, METLIN ID=44360, HMP ID=HMDB06240 ] 89-25-8 MCI-186 + 196.0615 3.8339999 84.46 C13008 (197.0684, 33588.59)(198.0728, 3720.86) FindByMolecularFeature C10 H10 N2 O 3 HMDB06240
Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole) Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole) [ C14 H11 N3 O, overall=47.54, db=47.54, CAS ID=52329-60-9, METLIN ID=1077 ] 52329-60-9 Mebendazole metabolite (2-Amino-5-benzoylbenzimidazole) + 254.1163 9.672334 47.54 (237.1121, 2321.07)(255.1239, 2585.05) FindByMolecularFeature C14 H11 N3 O 3
Mebrofenin Mebrofenin [ C15 H19 Br N2 O5, overall=78.10, db=78.10, CAS ID=, METLIN ID=43234 ] Mebrofenin - 446.07 7.403667 78.1 (445.0628, 8512.29)(446.0652, 2061.27)(447.0604, 5030.77)(448.0622, 1310.91)(449.0589, 1162.52) FindByMolecularFeature C15 H19 Br N2 O5 3
MeIQx MeIQx [ C11 H11 N5, overall=72.58, db=72.58, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ] 77500-04-0 MeIQx + 213.1014 1.281 72.58 C19255 (196.098, 1639.45)(214.1084, 11728.9)(215.1082, 2147.78) FindByMolecularFeature C11 H11 N5 3
Met His Met Met His Met [ C16 H27 N5 O4 S2, overall=72.37, db=72.37, METLIN ID=21688 ] Met His Met - 463.1521 1.4036666 72.37 (462.1449, 7208.65)(463.1491, 1648.11)(464.1557, 761.61) FindByMolecularFeature C16 H27 N5 O4 S2 3
Metalaxyl Metalaxyl [ C15 H21 N O4, overall=67.67, db=67.67, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl + 296.174 4.6803336 67.67 C10947 (297.1812, 12063.22)(298.1815, 2629.54)(299.1801, 1274.8) FindByMolecularFeature C15 H21 N O4 3
Methitural Methitural [ C12 H20 N2 O2 S2, overall=64.12, db=64.12, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural - 348.1177 1.645 64.12 C07558 (347.1104, 5594.84)(348.1147, 856.84)(349.1055, 2670.44) FindByMolecularFeature C12 H20 N2 O2 S2 3
Methoprotryne +5.237334 Methoprotryne [ C11 H21 N5 O S, overall=72.24, db=72.24, CAS ID=841-06-5, KEGG ID=C19104, METLIN ID=72846 ] 841-06-5 Methoprotryne +5.237334 + 271.1476 5.237334 72.24 C19104 (565.2847, 1890.19)(272.1542, 2609.58)(289.1817, 11575.06)(290.1832, 1398.57)(543.3016, 8769.71)(544.3041, 3189.41) FindByMolecularFeature C11 H21 N5 O S 3
Methyl jasmonate +3.798 Methyl jasmonate [ C13 H20 O3, overall=79.62, db=79.62, Lipid ID=LMFA02020010, CAS ID=39924-52-2, KEGG ID=C11512, METLIN ID=3361 ] 39924-52-2 Methyl jasmonate +3.798 + 246.1224 3.798 79.62 C11512 (247.1296, 18774.42)(248.1354, 2748.73) FindByMolecularFeature C13 H20 O3 3 LMFA02020010
Methyldopate +1.2066666 Methyldopate [ C12 H17 N O4, overall=72.63, db=72.63, CAS ID=, METLIN ID=43257 ] Methyldopate +1.2066666 + 239.1163 1.2066666 72.63 (240.1238, 16731.52)(241.1264, 3764.8)(242.1199, 1375.17)(257.1502, 1368.15) FindByMolecularFeature C12 H17 N O4 3
Methyldopate +4.2133336 Methyldopate [ C12 H17 N O4, overall=76.63, db=76.63, CAS ID=, METLIN ID=43257 ] Methyldopate +4.2133336 + 239.1165 4.2133336 76.63 (240.1238, 16026.82)(241.1262, 3079.24) FindByMolecularFeature C12 H17 N O4 3
Methylsuccinic acid +1.0386666 Methylsuccinic acid [ C5 H8 O4, overall=47.33, db=47.33, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ] 498-21-5 Methylsuccinic acid +1.0386666 + 132.0428 1.0386666 47.33 C08645 (287.075, 1770.62)(133.0521, 2202.18)(150.0763, 10638.04)(282.1204, 2476.56) FindByMolecularFeature C5 H8 O4 3 HMDB01844 LMFA01170119
Mezerein -3.7793334 Mezerein [ C38 H38 O10, overall=62.65, db=62.65, CAS ID=34807-41-5, KEGG ID=C09134, METLIN ID=67456 ] 34807-41-5 Mezerein -3.7793334 - 714.2703 3.7793334 62.65 C09134 (713.263, 3706.31)(714.2658, 1100.72)(715.2599, 1509.16) FindByMolecularFeature C38 H38 O10 3
MG(16:1(9Z)/0:0/0:0) +12.699333 MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=46.14, db=46.14, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) +12.699333 + 328.2609 12.699333 46.14 (351.2499, 3732.85)(346.2938, 1278.02) FindByMolecularFeature C19 H36 O4 3 HMDB11565
MG(20:0/0:0/0:0) MG(20:0/0:0/0:0) [ C23 H46 O4, overall=80.06, db=80.06, METLIN ID=62354, HMP ID=HMDB11572 ] MG(20:0/0:0/0:0) + 386.3395 14.486667 80.06 (409.3288, 6614.06)(410.3313, 1888.68)(387.3463, 1645.59)(404.3733, 1898.33) FindByMolecularFeature C23 H46 O4 3 HMDB11572
Microlenin -7.455 Microlenin [ C29 H34 O7, overall=84.13, db=84.13, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -7.455 - 494.2299 7.455 84.13 C09510 (987.4553, 769.93)(493.2226, 17575.19)(494.2253, 4712.75)(495.2246, 1779.76) FindByMolecularFeature C29 H34 O7 3
Microlenin -8.255666 Microlenin [ C29 H34 O7, overall=89.50, db=89.50, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -8.255666 - 494.23 8.255666 89.5 C09510 (987.4554, 2372.19)(988.4587, 1816.83)(493.2226, 22352.99)(494.2258, 6123.22)(495.2253, 2015.82) FindByMolecularFeature C29 H34 O7 3
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=70.11, db=70.11, CAS ID=, METLIN ID=1766 ] MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- - 388.1852 7.404 70.11 (387.178, 5922.73)(388.1819, 1661.82) FindByMolecularFeature C17 H28 N2 O8 3
MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo +6.329333 MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo [ C28 H44 F2 O3, overall=64.86, db=64.86, Lipid ID=LMST03020316, METLIN ID=42251 ] MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo +6.329333 + 471.2814 6.329333 64.86 (489.3153, 55274.99)(490.3188, 8810.77)(960.5944, 2954.66)(961.5984, 1823.68) FindByMolecularFeature C28 H44 F2 O3 3 LMST03020316
MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 [ C40 H66 O15, overall=28.45, db=28.45, Lipid ID=LMST01080060, METLIN ID=84216 ] MID84216:(23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2 + 401.7301 0.898 28.45 (402.7339, 3287.43)(804.4694, 7120.23) FindByMolecularFeature C40 H66 O15 3 LMST01080060
Midodrine -3.4063332 Midodrine [ C12 H18 N2 O4, overall=77.21, db=77.21, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine -3.4063332 - 300.1311 3.4063332 77.21 C07890 (299.1239, 9382.18)(300.1255, 1569.47) FindByMolecularFeature C12 H18 N2 O4 3
Minoxidil-O-glucuronide Minoxidil-O-glucuronide [ C15 H23 N5 O7, overall=76.53, db=76.53, CAS ID=56828-40-1, METLIN ID=1320 ] 56828-40-1 Minoxidil-O-glucuronide + 385.158 0.9343333 76.53 (368.1555, 5186.82)(386.1653, 16441.34)(387.1676, 2852.38) FindByMolecularFeature C15 H23 N5 O7 3
Monocerin Monocerin [ C16 H20 O6, overall=82.58, db=82.58, CAS ID=30270-60-1, KEGG ID=C09953, METLIN ID=68040 ] 30270-60-1 Monocerin + 308.1265 8.3566675 82.58 C09953 (291.1229, 6102.04)(331.1157, 21735.3)(332.119, 4621.32)(309.1339, 23427.78)(310.138, 4384.53)(326.1601, 5303.87) FindByMolecularFeature C16 H20 O6 3
Monocrotaline +4.306 Monocrotaline [ C16 H23 N O6, overall=54.61, db=54.61, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +4.306 + 342.1793 4.306 54.61 C10350 (343.1866, 7311.32)(344.1852, 2324.42) FindByMolecularFeature C16 H23 N O6 3
Mycosporine +1.6486667 Mycosporine [ C11 H19 N O6, overall=65.70, db=65.70, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ] 59719-29-8 Mycosporine +1.6486667 + 261.1222 1.6486667 65.7 C10607 (262.1294, 47951.89)(263.1221, 9544.68)(264.1225, 2045.76) FindByMolecularFeature C11 H19 N O6 3
N(6)-Methyllysine N(6)-Methyllysine [ C7 H16 N2 O2, overall=85.64, db=85.64, CAS ID=1188-07-4, KEGG ID=C02728, METLIN ID=58082, HMP ID=HMDB02038 ] 1188-07-4 N(6)-Methyllysine + 160.1217 1.2486666 85.64 C02728 (143.118, 18299.04)(144.1193, 2584.61)(161.1289, 113007.98)(162.1313, 11310.74) FindByMolecularFeature C7 H16 N2 O2 3 HMDB02038
N(alpha)-Benzyloxycarbonyl-L-leucine +3.7616665 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=93.77, db=93.77, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +3.7616665 + 265.1327 3.7616665 93.77 C04335 (266.14, 443832.2)(267.1427, 74298.67)(268.1446, 9023.0)(269.1504, 984.93) FindByMolecularFeature C14 H19 N O4 3
N,N-Diethylphenylacetamide +3.7833335 N,N-Diethylphenylacetamide [ C12 H17 N O, overall=66.77, db=66.77, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide +3.7833335 + 191.1311 3.7833335 66.77 C10938 (192.1384, 9368.27)(193.1417, 2422.02) FindByMolecularFeature C12 H17 N O 3
N,O-Didesmethylvenlafaxine N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=61.68, db=61.68, CAS ID=135308-74-6, METLIN ID=3007 ] 135308-74-6 N,O-Didesmethylvenlafaxine + 249.1728 5.8176665 61.68 (250.1801, 5488.99)(251.1833, 1947.24) FindByMolecularFeature C15 H23 N O2 3
N?,N?,N?-Trimethyllysine +0.90166664 N?,N?,N?-Trimethyllysine [ C9 H21 N2 O2, overall=94.59, db=94.59, CAS ID=55528-53-5, KEGG ID=C03793, METLIN ID=44794 ] 55528-53-5 N?,N?,N?-Trimethyllysine +0.90166664 + 188.1535 0.90166664 94.59 C03793 (211.1423, 5771.47)(189.1608, 277172.9)(190.1639, 30827.33)(191.166, 2994.27) FindByMolecularFeature C9 H21 N2 O2 3
N-[(diphenylmethoxy)acetyl]-Glutamine N-[(diphenylmethoxy)acetyl]-Glutamine [ C20 H22 N2 O5, overall=80.48, db=80.48, CAS ID=, METLIN ID=2322 ] N-[(diphenylmethoxy)acetyl]-Glutamine + 387.1796 4.8696666 80.48 (388.1869, 9545.54)(389.1894, 2553.62) FindByMolecularFeature C20 H22 N2 O5 3
N1,N12-Diacetylspermine +6.7706666 N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=39.12, db=39.12, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ] 61345-83-3 N1,N12-Diacetylspermine +6.7706666 + 308.2154 6.7706666 39.12 C03413 (309.2245, 3865.13)(326.2521, 1776.41) FindByMolecularFeature C14 H30 N4 O2 3 HMDB02172
N2-Acetyl-L-aminoadipate -1.6153334 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=71.30, db=71.30, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -1.6153334 - 203.0788 1.6153334 71.3 C12986 (202.0716, 13846.24)(203.0736, 2241.85)(248.0762, 846.32) FindByMolecularFeature C8 H13 N O5 3
N2-Acetyl-L-aminoadipate -3.4383335 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=78.02, db=78.02, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -3.4383335 - 203.079 3.4383335 78.02 C12986 (202.0717, 8521.19)(203.077, 1063.98) FindByMolecularFeature C8 H13 N O5 3
N3'-Acetylgentamicin -8.398334 N3'-Acetylgentamicin [ C19 H36 N4 O11, overall=59.33, db=59.33, KEGG ID=C03009, METLIN ID=65881 ] N3'-Acetylgentamicin -8.398334 - 542.2449 8.398334 59.33 C03009 (541.2377, 3534.85)(542.2419, 1266.67) FindByMolecularFeature C19 H36 N4 O11 3
N6-Methyl-2'-deoxyadenosine +0.9293334 N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=82.82, db=82.82, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ] 2002-35-9 N6-Methyl-2'-deoxyadenosine +0.9293334 + 265.1165 0.9293334 82.82 C03795 (266.1238, 46649.7)(267.1273, 5963.72) FindByMolecularFeature C11 H15 N5 O3 3
N-Acetylmuramic acid +2.2473333 N-Acetylmuramic acid [ C11 H19 N O8, overall=43.38, db=43.38, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ] 10597-89-4 N-Acetylmuramic acid +2.2473333 + 293.1121 2.2473333 43.38 C02713 (316.1014, 3553.63)(294.1192, 2695.87) FindByMolecularFeature C11 H19 N O8 3
N-Acetylneuraminic Acid -0.95600003 N-Acetylneuraminic Acid [ C11 H19 N O9, overall=73.36, db=73.36, CAS ID=131-48-6, KEGG ID=C00270, METLIN ID=24101, HMP ID=HMDB00800 ] 131-48-6 N-Acetylneuraminic Acid -0.95600003 - 309.105 0.95600003 73.36 C00270 (308.0974, 7462.07)(309.0995, 1218.5) FindByMolecularFeature C11 H19 N O9 3 HMDB00800
N-Benzyloxycarbonylglycine +3.0773335 N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=78.49, db=78.49, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ] 1138-80-3 N-Benzyloxycarbonylglycine +3.0773335 + 209.0699 3.0773335 78.49 C03710 (210.0772, 13652.52)(211.0787, 1751.45) FindByMolecularFeature C10 H11 N O4 3
n-Butyl-2-cyanoacrylate +6.4513335 n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=66.76, db=66.76, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate +6.4513335 + 153.0795 6.4513335 66.76 C13415 (176.0715, 3761.75)(154.087, 6160.58)(324.2006, 4303.95)(307.1664, 10970.5)(308.1722, 2830.22)(309.16, 896.6) FindByMolecularFeature C8 H11 N O2 3
N-Cyclohexylformamide +3.892 N-Cyclohexylformamide [ C7 H13 N O, overall=47.60, db=47.60, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +3.892 + 127.0998 3.892 47.6 C11519 (128.1072, 3124.55)(145.1336, 9059.7) FindByMolecularFeature C7 H13 N O 3
N-Desmethyltamoxifen N-Desmethyltamoxifen [ C25 H27 N O, overall=68.52, db=68.52, CAS ID=31750-48-8, KEGG ID=C16546, METLIN ID=707 ] 31750-48-8 N-Desmethyltamoxifen + 379.193 6.1200004 68.52 C16546 (380.2003, 4929.18)(381.1999, 1622.28) FindByMolecularFeature C25 H27 N O 3
N-Desmethyltolmetin +3.8516667 N-Desmethyltolmetin [ C14 H13 N O3, overall=80.45, db=80.45, CAS ID=83263-12-1, METLIN ID=2872 ] 83263-12-1 N-Desmethyltolmetin +3.8516667 + 243.0906 3.8516667 80.45 (244.0979, 25490.26)(245.1018, 5443.02)(246.1073, 1467.69) FindByMolecularFeature C14 H13 N O3 3
N-Despropylpergolide N-Despropylpergolide [ C16 H20 N2 S, overall=50.55, db=50.55, CAS ID=72821-91-1, METLIN ID=1790 ] 72821-91-1 N-Despropylpergolide + 272.1378 3.2450001 50.55 (295.1296, 2041.51)(273.1451, 16336.29)(274.1438, 3279.02) FindByMolecularFeature C16 H20 N2 S 3
N-D-Glucosylarylamine +1.403 N-D-Glucosylarylamine [ C12 H17 N O5, overall=47.45, db=47.45, KEGG ID=C03142, METLIN ID=65913 ] N-D-Glucosylarylamine +1.403 + 272.1374 1.403 47.45 C03142 (255.1341, 7361.95)(273.1447, 8358.11) FindByMolecularFeature C12 H17 N O5 3
N-docosahexaenoyl histidine N-docosahexaenoyl histidine [ C28 H39 N3 O3, overall=88.03, db=88.03, Lipid ID=LMFA08020134, METLIN ID=75516 ] N-docosahexaenoyl histidine + 487.2791 6.6683335 88.03 (488.2864, 20554.72)(489.289, 5887.76)(490.2919, 1411.36) FindByMolecularFeature C28 H39 N3 O3 3 LMFA08020134
N-D-Ribosylpurine +1.2583333 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=76.13, db=76.13, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine +1.2583333 + 274.0676 1.2583333 76.13 C15586 (257.0649, 1386.51)(275.0741, 9919.1)(276.0777, 1757.62) FindByMolecularFeature C10 H12 N4 O4 3
N-D-Ribosylpurine -3.5293334 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=81.98, db=81.98, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -3.5293334 - 298.0908 3.5293334 81.98 C15586 (297.0835, 5472.49)(298.088, 800.6) FindByMolecularFeature C10 H12 N4 O4 3
Neoilludin A +6.1773334 Neoilludin A [ C15 H22 O6, overall=71.92, db=71.92, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A +6.1773334 + 298.1433 6.1773334 71.92 C19956 (321.1327, 9669.98)(322.1353, 1975.69)(299.15, 3784.61) FindByMolecularFeature C15 H22 O6 3
Neolinderatone Neolinderatone [ C35 H44 O4, overall=59.46, db=59.46, Lipid ID=LMPK12140211, METLIN ID=52700 ] Neolinderatone + 511.2987 12.349999 59.46 (529.3328, 6629.74)(530.3374, 1550.83)(1040.6337, 4235.08) FindByMolecularFeature C35 H44 O4 3 LMPK12140211
N-Fluorenylacetamide N-Fluorenylacetamide [ C15 H13 N O, overall=63.59, db=63.59, CAS ID=27215-65-2, KEGG ID=C02778, METLIN ID=516 ] 27215-65-2 N-Fluorenylacetamide + 223.0966 1.3966666 63.59 C02778 (224.1053, 12324.83)(225.1172, 3178.16)(241.1287, 9938.53) FindByMolecularFeature C15 H13 N O 3
N-Hydroxypentobarbital N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=97.97, db=97.97, CAS ID=62298-51-5, METLIN ID=1765 ] 62298-51-5 N-Hydroxypentobarbital + 242.1273 3.6686668 97.97 (243.1347, 29640.29)(244.1371, 4163.75)(260.161, 58925.25)(261.1635, 8241.11)(262.1649, 1870.46) FindByMolecularFeature C11 H18 N2 O4 3
Nicotinate D-ribonucleoside +1.212 Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=94.24, db=94.24, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ] Nicotinate D-ribonucleoside +1.212 + 255.0755 1.212 94.24 C05841 (278.0644, 3854.92)(256.0828, 585342.4)(257.0857, 78595.99)(258.0876, 11493.45)(259.0895, 1398.61) FindByMolecularFeature C11 H14 N O6 3 HMDB06809
Nicotinate D-ribonucleoside +1.3483334 Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=74.97, db=74.97, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ] Nicotinate D-ribonucleoside +1.3483334 + 255.0754 1.3483334 74.97 C05841 (256.0827, 30686.23)(257.0848, 5338.0)(273.1143, 5173.03) FindByMolecularFeature C11 H14 N O6 3 HMDB06809
N-isovalerylglycine +1.172 N-isovalerylglycine [ C7 H13 N O3, overall=66.09, db=66.09, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine +1.172 + 159.0901 1.172 66.09 (160.0974, 19718.44)(161.0974, 3041.85) FindByMolecularFeature C7 H13 N O3 3
Nitramine Nitramine [ C10 H19 N O, overall=84.30, db=84.30, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ] 49620-06-6 Nitramine + 186.1737 4.2479997 84.3 C10163 (187.1809, 13878.89)(188.184, 2040.09) FindByMolecularFeature C10 H19 N O 3
N-methyl-Gabapentin N-methyl-Gabapentin [ C10 H19 N O2, overall=58.49, db=58.49, CAS ID=102937-74-6, METLIN ID=2992 ] 102937-74-6 N-methyl-Gabapentin + 185.1424 7.318334 58.49 (186.1497, 6202.35)(187.15, 1439.73) FindByMolecularFeature C10 H19 N O2 3
N-Methylpelletierine +3.582 N-Methylpelletierine [ C9 H17 N O, overall=87.05, db=87.05, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +3.582 + 172.1579 3.582 87.05 C06184 (173.1652, 54609.92)(174.1683, 5697.29) FindByMolecularFeature C9 H17 N O 3
N-Methylpelletierine +4.096667 N-Methylpelletierine [ C9 H17 N O, overall=86.10, db=86.10, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +4.096667 + 155.1315 4.096667 86.1 C06184 (156.1384, 4392.89)(173.1653, 99838.04)(174.1687, 10705.36) FindByMolecularFeature C9 H17 N O 3
N'-Nitrosoanabasine -14.092 N'-Nitrosoanabasine [ C10 H13 N3 O, overall=54.59, db=54.59, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine -14.092 - 237.112 14.092 54.59 C19477 (236.105, 2547.46)(237.1083, 905.73) FindByMolecularFeature C10 H13 N3 O 3
N-nonanoyl-L-Homoserine lactone N-nonanoyl-L-Homoserine lactone [ C13 H23 N O3, overall=85.57, db=85.57, CAS ID=177158-21-3, METLIN ID=45725 ] 177158-21-3 N-nonanoyl-L-Homoserine lactone + 258.1949 3.3326666 85.57 (259.2022, 28660.9)(260.2054, 4250.28) FindByMolecularFeature C13 H23 N O3 3
Nobilin Nobilin [ C20 H26 O5, overall=62.16, db=62.16, CAS ID=31824-11-0, KEGG ID=C09518, METLIN ID=67770 ] 31824-11-0 Nobilin + 346.1788 6.007 62.16 C09518 (369.17, 1284.32)(347.1859, 6679.19)(348.1846, 2092.92) FindByMolecularFeature C20 H26 O5 3
N-Oleoyl-L-Serine N-Oleoyl-L-Serine [ C21 H39 N O4, overall=83.24, db=83.24, METLIN ID=45444 ] N-Oleoyl-L-Serine + 369.2881 12.329333 83.24 (370.2954, 23092.43)(371.2988, 5821.62) FindByMolecularFeature C21 H39 N O4 3
Nordihydrocodeine +6.5 Nordihydrocodeine [ C17 H21 N O3, overall=70.36, db=70.36, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine +6.5 + 304.179 6.5 70.36 (305.1863, 11928.09)(306.1897, 3433.45)(307.1799, 1374.33) FindByMolecularFeature C17 H21 N O3 3
Norepinephrine sulfate Norepinephrine sulfate [ C8 H11 N O6 S, overall=80.47, db=80.47, CAS ID=77469-51-3, METLIN ID=58089, HMP ID=HMDB02062 ] 77469-51-3 Norepinephrine sulfate - 249.0354 1.39 80.47 (248.0242, 10298.27)(249.0333, 1300.88)(250.0221, 818.37)(294.0271, 578.41) FindByMolecularFeature C8 H11 N O6 S 3 HMDB02062
Normeperidinic acid Normeperidinic acid [ C12 H15 N O2, overall=45.92, db=45.92, CAS ID=3627-45-0, METLIN ID=1133 ] 3627-45-0 Normeperidinic acid + 227.0925 1.4006667 45.92 (228.1001, 19273.19)(455.1897, 6940.39)(456.1944, 2012.84) FindByMolecularFeature C12 H15 N O2 3
Normeperidinic acid glucuronide +3.088 Normeperidinic acid glucuronide [ C18 H23 N O8, overall=71.30, db=71.30, CAS ID=71177-39-4, METLIN ID=1134 ] 71177-39-4 Normeperidinic acid glucuronide +3.088 + 381.1431 3.088 71.3 (382.1504, 6867.29)(383.1574, 1386.17)(399.1855, 1934.22) FindByMolecularFeature C18 H23 N O8 3
Normetanephrine sulfate Normetanephrine sulfate [ C9 H13 N O6 S, overall=80.83, db=80.83, CAS ID=1215-29-8, METLIN ID=1595 ] 1215-29-8 Normetanephrine sulfate + 280.0719 5.388334 80.83 (281.0794, 13196.96)(282.0849, 1874.38)(283.0804, 1596.46) FindByMolecularFeature C9 H13 N O6 S 3
Nostocyclopeptide A1 Nostocyclopeptide A1 [ C37 H56 N8 O9, overall=23.30, db=23.30, KEGG ID=C15723, METLIN ID=71054 ] Nostocyclopeptide A1 - 802.4333 0.891 23.3 C15723 (801.4205, 5494.46)(783.4183, 4745.63) FindByMolecularFeature C37 H56 N8 O9 3
N-palmitoyl threonine N-palmitoyl threonine [ C20 H39 N O4, overall=84.29, db=84.29, Lipid ID=LMFA08020107, METLIN ID=75489 ] N-palmitoyl threonine + 357.2881 6.7893333 84.29 (358.2954, 15869.8)(359.2981, 3569.48) FindByMolecularFeature C20 H39 N O4 3 LMFA08020107
N-Phenyl-2-naphthylamine N-Phenyl-2-naphthylamine [ C16 H13 N, overall=80.84, db=80.84, CAS ID=135-88-6, KEGG ID=C14694, METLIN ID=70267 ] 135-88-6 N-Phenyl-2-naphthylamine + 219.1036 2.7110002 80.84 C14694 (220.1109, 137417.88)(221.1134, 14820.69)(222.1106, 509.67) FindByMolecularFeature C16 H13 N 3
N-stearoyl glutamic acid +12.266999 N-stearoyl glutamic acid [ C23 H43 N O5, overall=97.57, db=97.57, Lipid ID=LMFA08020090, METLIN ID=75472 ] N-stearoyl glutamic acid +12.266999 + 413.3135 12.266999 97.57 (414.3208, 35635.34)(415.3242, 10158.11)(416.3277, 2044.17) FindByMolecularFeature C23 H43 N O5 3 LMFA08020090
N-stearoyl glutamine +13.283666 N-stearoyl glutamine [ C23 H44 N2 O4, overall=82.19, db=82.19, Lipid ID=LMFA08020130, METLIN ID=75512 ] N-stearoyl glutamine +13.283666 + 429.3562 13.283666 82.19 (430.3635, 11944.94)(431.3676, 3078.94) FindByMolecularFeature C23 H44 N2 O4 3 LMFA08020130
N-tetradecanoyl-L-Homoserine lactone +9.953 N-tetradecanoyl-L-Homoserine lactone [ C18 H33 N O3, overall=45.14, db=45.14, CAS ID=202284-87-5, METLIN ID=64716 ] 202284-87-5 N-tetradecanoyl-L-Homoserine lactone +9.953 + 311.2451 9.953 45.14 (334.2344, 1966.06)(312.2524, 1956.3) FindByMolecularFeature C18 H33 N O3 3
O-Acetylcypholophine O-Acetylcypholophine [ C20 H28 N2 O4, overall=98.02, db=98.02, CAS ID=26482-11-1, KEGG ID=C10564, METLIN ID=68387 ] 26482-11-1 O-Acetylcypholophine + 360.2059 7.3063335 98.02 C10564 (383.1956, 14393.15)(384.1996, 3390.23)(361.2123, 58082.0)(362.2163, 13226.05)(363.2199, 2700.2) FindByMolecularFeature C20 H28 N2 O4 3
O-Acetylcypholophine -7.308333 O-Acetylcypholophine [ C20 H28 N2 O4, overall=81.04, db=81.04, CAS ID=26482-11-1, KEGG ID=C10564, METLIN ID=68387 ] 26482-11-1 O-Acetylcypholophine -7.308333 - 360.2038 7.308333 81.04 C10564 (359.1965, 10227.75)(360.1996, 2260.45) FindByMolecularFeature C20 H28 N2 O4 3
O-Acetylhomoserine +1.844 O-Acetylhomoserine [ C6 H11 N O4, overall=86.47, db=86.47, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ] 7540-67-2 O-Acetylhomoserine +1.844 + 161.0694 1.844 86.47 C01077 (144.0658, 2487.39)(184.0594, 7090.21)(162.0765, 32146.59)(163.0799, 2275.15) FindByMolecularFeature C6 H11 N O4 3
Obtusilic acid +13.010667 Obtusilic acid [ C10 H18 O2, overall=56.96, db=56.96, Lipid ID=LMFA01030031, METLIN ID=34721 ] Obtusilic acid +13.010667 + 170.1317 13.010667 56.96 (171.139, 5391.6)(172.1358, 1239.1) FindByMolecularFeature C10 H18 O2 3 LMFA01030031
Obtusilic acid +9.433333 Obtusilic acid [ C10 H18 O2, overall=52.32, db=52.32, Lipid ID=LMFA01030031, METLIN ID=34721 ] Obtusilic acid +9.433333 + 170.131 9.433333 52.32 (171.1381, 5083.52)(172.1389, 1497.4) FindByMolecularFeature C10 H18 O2 3 LMFA01030031
Olomoucine +3.5513332 Olomoucine [ C15 H18 N6 O, overall=76.13, db=76.13, CAS ID=101622-51-9, METLIN ID=45229 ] 101622-51-9 Olomoucine +3.5513332 + 298.1531 3.5513332 76.13 (299.1604, 18656.86)(300.1612, 3053.72)(316.1883, 1732.14) FindByMolecularFeature C15 H18 N6 O 3
ortho-Aminoazotoluene ortho-Aminoazotoluene [ C14 H15 N3, overall=69.40, db=69.40, CAS ID=97-56-3, KEGG ID=C19188, METLIN ID=72917 ] 97-56-3 ortho-Aminoazotoluene + 247.1063 0.94 69.4 C19188 (248.1136, 15309.81)(249.1219, 2574.72) FindByMolecularFeature C14 H15 N3 3
Otonecine +1.3889999 Otonecine [ C9 H15 N O3, overall=62.00, db=62.00, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine +1.3889999 + 185.1053 1.3889999 62 C10356 (186.1126, 61677.33)(187.1117, 11621.63) FindByMolecularFeature C9 H15 N O3 3
Oxyayanin-B Oxyayanin-B [ C18 H16 O8, overall=78.93, db=78.93, Lipid ID=LMPK12113001, KEGG ID=C10116, METLIN ID=51413 ] Oxyayanin-B - 360.0837 4.396667 78.93 C10116 (359.0764, 5592.79)(360.08, 1308.63) FindByMolecularFeature C18 H16 O8 3 LMPK12113001
PA(12:0/0:0) PA(12:0/0:0) [ C15 H31 O7 P, overall=29.39, db=29.39, Lipid ID=LMGP10050015, METLIN ID=82334 ] PA(12:0/0:0) + 354.1793 3.665 29.39 (377.1678, 1587.95)(355.1867, 5686.3)(356.1885, 1791.54)(357.1756, 1266.27) FindByMolecularFeature C15 H31 O7 P 3 LMGP10050015
PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +0.8996666 PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H79 O7 P, overall=42.39, db=42.39, Lipid ID=LMGP10020070, METLIN ID=82216 ] PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +0.8996666 + 762.5582 0.8996666 42.39 (785.5477, 8197.43)(780.5918, 7416.01) FindByMolecularFeature C45 H79 O7 P 3 LMGP10020070
Palmitic amide Palmitic amide [ C16 H33 N O, overall=47.57, db=47.57, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ] 629-54-9 Palmitic amide + 255.2568 12.976334 47.57 (278.2469, 1962.74)(256.2636, 6921.32) FindByMolecularFeature C16 H33 N O 3 HMDB12273
Palmityl Trifluoromethyl Ketone -12.177333 Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=78.03, db=78.03, CAS ID=141022-99-3, METLIN ID=63017 ] 141022-99-3 Palmityl Trifluoromethyl Ketone -12.177333 - 368.2523 12.177333 78.03 (367.245, 17448.38)(368.2488, 4195.21)(369.2462, 1345.23) FindByMolecularFeature C17 H31 F3 O 3
Pandamine +6.2706666 Pandamine [ C31 H44 N4 O5, overall=59.38, db=59.38, CAS ID=10233-81-5, KEGG ID=C10012, METLIN ID=68091 ] 10233-81-5 Pandamine +6.2706666 + 552.3297 6.2706666 59.38 C10012 (553.3369, 5405.69)(554.3423, 2773.71) FindByMolecularFeature C31 H44 N4 O5 3
Parrisaponin -5.913 Parrisaponin [ C52 H86 O20, overall=72.77, db=72.77, Lipid ID=LMST01080058, METLIN ID=84214 ] Parrisaponin -5.913 - 1090.5985 5.913 72.77 (1089.591, 3932.7)(1090.5944, 2200.62)(1091.5977, 933.66) FindByMolecularFeature C52 H86 O20 3 LMST01080058
PC(O-11:1(10E)/2:0) PC(O-11:1(10E)/2:0) [ C21 H43 N O7 P, overall=90.88, db=90.88, Lipid ID=LMGP01020146, CAS ID=, METLIN ID=40007 ] PC(O-11:1(10E)/2:0) + 434.2446 5.5996666 90.88 (435.2496, 2598.79)(452.2784, 70840.06)(453.2829, 14398.2)(454.2869, 1496.22)(886.5223, 4861.8)(887.5265, 2316.61) FindByMolecularFeature C21 H43 N O7 P 3 LMGP01020146
p-Chlorobenzenesulfonylurea p-Chlorobenzenesulfonylurea [ C7 H7 Cl N2 O3 S, overall=67.74, db=67.74, CAS ID=22663-37-2, METLIN ID=1744 ] 22663-37-2 p-Chlorobenzenesulfonylurea + 251.014 0.83966666 67.74 (252.0213, 8582.01)(253.0226, 3046.41)(254.0163, 5650.23) FindByMolecularFeature C7 H7 Cl N2 O3 S 3
p-Coumaroylputrescine +1.574 p-Coumaroylputrescine [ C13 H18 N2 O2, overall=52.80, db=52.80, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine +1.574 + 251.1639 1.574 52.8 C18326 (252.1711, 14157.07)(253.1673, 3973.27) FindByMolecularFeature C13 H18 N2 O2 3
p-Coumaroylputrescine +3.5556667 p-Coumaroylputrescine [ C13 H18 N2 O2, overall=70.28, db=70.28, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine +3.5556667 + 234.1375 3.5556667 70.28 C18326 (235.1447, 6501.82)(236.1482, 1572.33) FindByMolecularFeature C13 H18 N2 O2 3
PE(12:0/18:3(6Z,9Z,12Z)) PE(12:0/18:3(6Z,9Z,12Z)) [ C35 H64 N O8 P, overall=56.62, db=56.62, Lipid ID=LMGP02010367, METLIN ID=76602 ] PE(12:0/18:3(6Z,9Z,12Z)) + 679.4177 7.235333 56.62 (680.4245, 3126.13)(681.4269, 1707.4) FindByMolecularFeature C35 H64 N O8 P 3 LMGP02010367
PE(15:1(9Z)/0:0) PE(15:1(9Z)/0:0) [ C20 H40 N O7 P, overall=47.16, db=47.16, Lipid ID=LMGP02050015, METLIN ID=77681 ] PE(15:1(9Z)/0:0) + 437.2546 6.726667 47.16 (455.2885, 11812.38)(892.5426, 6163.99)(893.5446, 3075.45) FindByMolecularFeature C20 H40 N O7 P 3 LMGP02050015
PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)) PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)) [ C43 H74 N O8 P, overall=42.69, db=42.69, KEGG ID=C00350, METLIN ID=60541, HMP ID=HMDB09134 ] PE(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)) + 763.5168 0.8996666 42.69 C00350 (786.5065, 11524.97)(781.5521, 8621.95) FindByMolecularFeature C43 H74 N O8 P 3 HMDB09134
PE(24:0/22:4(7Z,10Z,13Z,16Z)) -13.430667 PE(24:0/22:4(7Z,10Z,13Z,16Z)) [ C51 H94 N O8 P, overall=50.16, db=50.16, KEGG ID=C00350, METLIN ID=61120, HMP ID=HMDB09735 ] PE(24:0/22:4(7Z,10Z,13Z,16Z)) -13.430667 - 879.6723 13.430667 50.16 C00350 (878.6633, 1595.54)(879.6629, 1066.48) FindByMolecularFeature C51 H94 N O8 P 3 HMDB09735
PE(O-20:0/18:0) PE(O-20:0/18:0) [ C43 H88 N O7 P, overall=49.45, db=49.45, Lipid ID=LMGP02020071, METLIN ID=77550 ] PE(O-20:0/18:0) - 807.6311 13.427667 49.45 (806.6255, 3144.0)(807.6255, 1091.63) FindByMolecularFeature C43 H88 N O7 P 3 LMGP02020071
Pederin +11.328334 Pederin [ C25 H45 N O9, overall=48.85, db=48.85, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ] 27973-72-4 Pederin +11.328334 + 503.3134 11.328334 48.85 C15760 (504.3206, 4002.57)(505.324, 1432.89) FindByMolecularFeature C25 H45 N O9 3
pedilstatin -7.786667 pedilstatin [ C30 H40 O7, overall=54.52, db=54.52, KEGG ID=C09143, METLIN ID=53688 ] pedilstatin -7.786667 - 512.279 7.786667 54.52 C09143 (511.272, 2950.57)(512.275, 1005.15)(513.286, 648.4) FindByMolecularFeature C30 H40 O7 3
Penicillic acid -3.6166668 Penicillic acid [ C8 H10 O4, overall=47.52, db=47.52, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid -3.6166668 - 170.0579 3.6166668 47.52 C19495 (339.112, 550.0)(169.0505, 4567.73)(215.0557, 3066.1) FindByMolecularFeature C8 H10 O4 3
Pergolide +3.485 Pergolide [ C19 H26 N2 S, overall=69.19, db=69.19, CAS ID=66104-22-1, KEGG ID=C07425, METLIN ID=1787 ] 66104-22-1 Pergolide +3.485 + 336.1662 3.485 69.19 C07425 (337.1734, 18853.9)(338.1771, 5021.0)(339.1706, 2781.49) FindByMolecularFeature C19 H26 N2 S 3
Perindoprilat lactam A -6.4793334 Perindoprilat lactam A [ C17 H26 N2 O4, overall=78.87, db=78.87, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A -6.4793334 - 322.1899 6.4793334 78.87 (321.1831, 6026.23)(322.1873, 1226.53)(367.1861, 1307.0) FindByMolecularFeature C17 H26 N2 O4 3
Pfaffoside A Pfaffoside A [ C40 H60 O13, overall=52.25, db=52.25, CAS ID=90745-17-8, KEGG ID=C08966, METLIN ID=67311 ] 90745-17-8 Pfaffoside A - 808.4286 5.831333 52.25 C08966 (807.4213, 3651.0)(808.4233, 1545.92) FindByMolecularFeature C40 H60 O13 3
PG(13:0/18:2(9Z,12Z)) PG(13:0/18:2(9Z,12Z)) [ C37 H69 O10 P, overall=75.50, db=75.50, Lipid ID=LMGP04010078, METLIN ID=78903 ] PG(13:0/18:2(9Z,12Z)) - 704.467 10.588666 75.5 (703.4597, 7615.79)(704.4641, 3470.74)(705.4636, 1016.26) FindByMolecularFeature C37 H69 O10 P 3 LMGP04010078
PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) [ C44 H73 O10 P, overall=75.53, db=75.53, Lipid ID=LMGP04010447, METLIN ID=79272 ] PG(18:4(6Z,9Z,12Z,15Z)/20:3(8Z,11Z,14Z)) - 838.5032 10.586666 75.53 (837.496, 2739.05)(838.4992, 1521.24)(839.499, 691.36) FindByMolecularFeature C44 H73 O10 P 3 LMGP04010447
PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C48 H83 O10 P, overall=62.30, db=62.30, Lipid ID=LMGP04010861, METLIN ID=79686 ] PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 850.5736 10.5876665 62.3 (849.5662, 2652.32)(850.5693, 1287.95)(851.5603, 990.59)(831.5558, 1081.45) FindByMolecularFeature C48 H83 O10 P 3 LMGP04010861
PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.884999 PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) [ C46 H81 O10 P, overall=76.51, db=76.51, Lipid ID=LMGP04010666, METLIN ID=79491 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.884999 + 824.5619 9.884999 76.51 (847.5512, 9806.53)(848.5543, 5023.64)(849.5563, 1598.66)(842.5955, 3494.3)(843.5973, 1906.46) FindByMolecularFeature C46 H81 O10 P 3 LMGP04010666
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) -5.8276668 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C48 H73 O10 P, overall=86.08, db=86.08, Lipid ID=LMGP04010840, METLIN ID=79665 ] PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) -5.8276668 - 886.497 5.8276668 86.08 (885.4897, 10245.75)(886.4932, 4460.78)(887.496, 1300.91) FindByMolecularFeature C48 H73 O10 P 3 LMGP04010840
PG(O-16:0/20:2(11Z,14Z)) -10.396334 PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=97.08, db=97.08, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) -10.396334 - 806.5665 10.396334 97.08 (805.5592, 9034.71)(806.5623, 4267.76)(807.5654, 1087.37) FindByMolecularFeature C42 H81 O9 P 3 LMGP04020013
PGD2-dihydroxypropanylamine PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=93.41, db=93.41, Lipid ID=LMFA03010191, METLIN ID=74969 ] PGD2-dihydroxypropanylamine - 471.2816 9.059333 93.41 (470.2743, 28560.3)(471.2781, 7976.72)(472.279, 1402.93) FindByMolecularFeature C23 H39 N O6 3 LMFA03010191
Phe Phe Gln Phe Phe Gln [ C23 H28 N4 O5, overall=96.75, db=96.75, METLIN ID=23045 ] Phe Phe Gln + 440.2061 5.674667 96.75 (441.2134, 59580.7)(442.2162, 15414.75)(443.2224, 3751.5) FindByMolecularFeature C23 H28 N4 O5 3
Phe Pro Lys Phe Pro Lys [ C20 H30 N4 O4, overall=61.81, db=61.81, METLIN ID=22173 ] Phe Pro Lys - 450.2497 9.662 61.81 (449.2423, 3560.23)(450.2463, 1201.34)(451.2406, 1395.52) FindByMolecularFeature C20 H30 N4 O4 3
Phe Thr +3.186 Phe Thr [ C13 H18 N2 O4, overall=71.47, db=71.47, METLIN ID=23662 ] Phe Thr +3.186 + 266.1271 3.186 71.47 (267.1341, 6611.98)(268.1297, 1366.37)(269.1392, 632.79)(284.1601, 2193.79) FindByMolecularFeature C13 H18 N2 O4 3
Phenformin Phenformin [ C10 H15 N5, overall=45.79, db=45.79, CAS ID=114-86-3, KEGG ID=C07673, METLIN ID=66713 ] 114-86-3 Phenformin + 205.1323 3.7556667 45.79 C07673 (228.1227, 1987.32)(206.1394, 7025.79) FindByMolecularFeature C10 H15 N5 3
Phenyl acetate -4.9636664 Phenyl acetate [ C8 H8 O2, overall=44.56, db=44.56, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate -4.9636664 - 136.0521 4.9636664 44.56 C00548 (331.118, 2569.41)(135.0453, 1415.03) FindByMolecularFeature C8 H8 O2 3
Phenyl glucuronide +3.141 Phenyl glucuronide [ C12 H14 O7, overall=61.84, db=61.84, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide +3.141 + 270.0751 3.141 61.84 (293.0635, 1716.31)(271.0824, 4411.59)(272.0847, 1106.99)(541.1578, 1591.44) FindByMolecularFeature C12 H14 O7 3
Phenyl glucuronide +3.816 Phenyl glucuronide [ C12 H14 O7, overall=76.05, db=76.05, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide +3.816 + 270.0749 3.816 76.05 (293.0635, 9099.54)(294.0675, 1533.52)(271.0824, 13083.04)(272.0869, 2087.92)(288.1079, 3165.34) FindByMolecularFeature C12 H14 O7 3
Phenyl glucuronide -1.3863333 Phenyl glucuronide [ C12 H14 O7, overall=60.96, db=60.96, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -1.3863333 - 270.0734 1.3863333 60.96 (269.0654, 3542.91)(329.0879, 3672.09)(330.0923, 1164.9)(315.0742, 1006.22) FindByMolecularFeature C12 H14 O7 3
Phenylbutyrylglutamine Phenylbutyrylglutamine [ C15 H20 N2 O4, overall=98.22, db=98.22, METLIN ID=62425, HMP ID=HMDB11687 ] Phenylbutyrylglutamine + 292.1431 3.4473333 98.22 (293.15, 47508.64)(294.1534, 8410.49)(295.1526, 1656.81)(310.1766, 1428.45) FindByMolecularFeature C15 H20 N2 O4 3 HMDB11687
Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene [ C40 H52 O4, overall=66.12, db=66.12, Lipid ID=LMPR01070215, METLIN ID=41465 ] Phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene + 618.3704 6.573666 66.12 (619.3777, 8406.52)(620.3787, 3036.06) FindByMolecularFeature C40 H52 O4 3 LMPR01070215
Physoperuvine +3.882333 Physoperuvine [ C8 H15 N O, overall=82.09, db=82.09, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine +3.882333 + 141.1156 3.882333 82.09 C10864 (142.1227, 4897.38)(159.1495, 17353.7)(160.1508, 1979.28) FindByMolecularFeature C8 H15 N O 3
Physovenine Physovenine [ C14 H18 N2 O3, overall=78.93, db=78.93, CAS ID=6091-05-0, KEGG ID=C09232, METLIN ID=67539 ] 6091-05-0 Physovenine + 262.1322 4.6246667 78.93 C09232 (285.1182, 1174.43)(263.1395, 19987.18)(264.1433, 2211.67) FindByMolecularFeature C14 H18 N2 O3 3
PI(13:0/21:0) -9.059667 PI(13:0/21:0) [ C43 H83 O13 P, overall=98.49, db=98.49, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) -9.059667 - 838.5569 9.059667 98.49 (837.5496, 83702.09)(838.553, 43725.12)(839.5559, 12506.92)(840.5604, 2930.36) FindByMolecularFeature C43 H83 O13 P 3 LMGP06010904
PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) [ C46 H79 O13 P, overall=78.73, db=78.73, Lipid ID=LMGP06010158, METLIN ID=80180 ] PI(15:1(9Z)/22:4(7Z,10Z,13Z,16Z)) - 870.5222 9.88 78.73 (869.5149, 5747.48)(870.518, 3426.05)(871.5201, 1057.15) FindByMolecularFeature C46 H79 O13 P 3 LMGP06010158
PI(18:2(9Z,12Z)/16:1(9Z)) PI(18:2(9Z,12Z)/16:1(9Z)) [ C43 H77 O13 P, overall=74.71, db=74.71, Lipid ID=LMGP06010314, METLIN ID=80336 ] PI(18:2(9Z,12Z)/16:1(9Z)) - 878.5214 7.772 74.71 (877.5141, 94781.33)(878.5172, 50444.48)(879.518, 18113.46)(880.5194, 5226.69)(881.5228, 1390.31) FindByMolecularFeature C43 H77 O13 P 3 LMGP06010314
PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C51 H79 O13 P, overall=88.07, db=88.07, Lipid ID=LMGP06010616, METLIN ID=80638 ] PI(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 930.524 5.911 88.07 (929.5167, 8948.84)(930.5201, 3913.99)(931.5233, 1302.3) FindByMolecularFeature C51 H79 O13 P 3 LMGP06010616
PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) [ C45 H77 O13 P, overall=56.27, db=56.27, Lipid ID=LMGP06010623, METLIN ID=80645 ] PI(20:5(5Z,8Z,11Z,14Z,17Z)/16:0) + 856.5133 6.186667 56.27 (857.5198, 6772.1)(858.5253, 2847.8) FindByMolecularFeature C45 H77 O13 P 3 LMGP06010623
PI(P-18:0/17:2(9Z,12Z)) +9.076333 PI(P-18:0/17:2(9Z,12Z)) [ C44 H81 O12 P, overall=86.98, db=86.98, Lipid ID=LMGP06030039, METLIN ID=81116 ] PI(P-18:0/17:2(9Z,12Z)) +9.076333 + 854.529 9.076333 86.98 (855.5374, 29090.87)(856.5416, 15024.25)(857.5414, 6614.03)(858.543, 2342.76) FindByMolecularFeature C44 H81 O12 P 3 LMGP06030039
PI(P-20:0/17:2(9Z,12Z)) -13.721667 PI(P-20:0/17:2(9Z,12Z)) [ C46 H85 O12 P, overall=31.48, db=31.48, Lipid ID=LMGP06030067, METLIN ID=81144 ] PI(P-20:0/17:2(9Z,12Z)) -13.721667 - 860.5776 13.721667 31.48 (859.5693, 2498.4)(860.5786, 1524.2)(861.5905, 1805.0)(862.5912, 739.31) FindByMolecularFeature C46 H85 O12 P 3 LMGP06030067
PIP(16:1(9Z)/18:0) PIP(16:1(9Z)/18:0) [ C41 H78 O16 P2, overall=66.70, db=66.70, KEGG ID=C00626, METLIN ID=61322, HMP ID=HMDB09940 ] PIP(16:1(9Z)/18:0) - 948.4966 10.591333 66.7 C00626 (947.4912, 1258.0)(948.4923, 753.21)(949.4911, 503.0) FindByMolecularFeature C41 H78 O16 P2 3 HMDB09940
Piperidine +0.9323333 Piperidine [ C5 H11 N, overall=85.55, db=85.55, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +0.9323333 + 85.089 0.9323333 85.55 C01746 (86.0963, 11631.83)(87.0996, 1416.07)(103.1227, 26188.97)(104.126, 2164.64) FindByMolecularFeature C5 H11 N 3
Piperidione +5.1913333 Piperidione [ C9 H15 N O2, overall=86.83, db=86.83, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ] 77-03-2 Piperidione +5.1913333 + 169.111 5.1913333 86.83 C17730 (170.1175, 36172.86)(171.1204, 4245.11) FindByMolecularFeature C9 H15 N O2 3
Pipobroman Pipobroman [ C10 H16 Br2 N2 O2, overall=55.40, db=55.40, CAS ID=54-91-1, KEGG ID=C07362, METLIN ID=44132 ] 54-91-1 Pipobroman + 353.9607 0.838 55.4 C07362 (354.968, 8554.78)(355.9665, 3682.54)(356.9633, 4088.4) FindByMolecularFeature C10 H16 Br2 N2 O2 3
Piscidic Acid Piscidic Acid [ C11 H12 O7, overall=53.92, db=53.92, CAS ID=35388-57-9, METLIN ID=43637 ] 35388-57-9 Piscidic Acid + 273.0865 1.3946667 53.92 (274.0937, 14577.73)(275.0881, 3921.24) FindByMolecularFeature C11 H12 O7 3
Podolide Podolide [ C19 H22 O5, overall=67.85, db=67.85, CAS ID=55786-36-2, KEGG ID=C09173, METLIN ID=67486 ] 55786-36-2 Podolide + 330.149 1.3983332 67.85 C09173 (353.1382, 70114.18)(354.1438, 13579.78)(355.144, 6541.77)(331.157, 4610.12) FindByMolecularFeature C19 H22 O5 3
Polidocanol Polidocanol [ C30 H62 O10, overall=73.22, db=73.22, CAS ID=3055-99-0, KEGG ID=C13493, METLIN ID=69582 ] 3055-99-0 Polidocanol + 599.4611 12.551666 73.22 C13493 (600.4683, 14663.18)(601.4706, 5348.78) FindByMolecularFeature C30 H62 O10 3
Populin -6.3193336 Populin [ C20 H22 O8, overall=77.35, db=77.35, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin -6.3193336 - 390.1299 6.3193336 77.35 C10823 (389.1227, 6697.89)(390.1261, 1516.27) FindByMolecularFeature C20 H22 O8 3
Powelline +4.7239995 Powelline [ C17 H19 N O4, overall=62.35, db=62.35, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ] 7363-25-9 Powelline +4.7239995 + 318.1582 4.7239995 62.35 C12163 (319.1653, 7995.19)(320.1676, 2931.67)(321.1755, 2259.4) FindByMolecularFeature C17 H19 N O4 3
Powelline +6.766333 Powelline [ C17 H19 N O4, overall=80.64, db=80.64, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ] 7363-25-9 Powelline +6.766333 + 318.1583 6.766333 80.64 C12163 (319.1655, 16512.78)(320.1695, 3837.3) FindByMolecularFeature C17 H19 N O4 3
Prasterone sulfate -6.6526666 Prasterone sulfate [ C19 H28 O5 S, overall=65.04, db=65.04, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ] 78590-17-7 Prasterone sulfate -6.6526666 - 414.1705 6.6526666 65.04 C04555 (413.1633, 5150.75)(414.166, 1542.49) FindByMolecularFeature C19 H28 O5 S 3 HMDB01032
Prenyletin Prenyletin [ C14 H14 O4, overall=46.53, db=46.53, CAS ID=15870-91-4, METLIN ID=43675 ] 15870-91-4 Prenyletin + 246.094 1.0186666 46.53 (269.0799, 2294.98)(247.097, 3367.04)(264.1287, 2209.99) FindByMolecularFeature C14 H14 O4 3
Prilocaine Prilocaine [ C13 H20 N2 O, overall=82.51, db=82.51, CAS ID=721-50-6, KEGG ID=C07531, METLIN ID=2073 ] 721-50-6 Prilocaine + 220.1581 4.8370004 82.51 C07531 (221.1654, 60281.57)(222.1687, 9840.22)(223.1554, 3883.9) FindByMolecularFeature C13 H20 N2 O 3
Pro Ala Asp Pro Ala Asp [ C12 H19 N3 O6, overall=88.55, db=88.55, METLIN ID=17556 ] Pro Ala Asp + 301.1278 0.937 88.55 (302.1349, 6964.72)(319.1602, 37563.36)(320.1636, 6151.33)(321.1724, 2088.86) FindByMolecularFeature C12 H19 N3 O6 3
Pro Gln Val Pro Gln Val [ C15 H26 N4 O5, overall=82.92, db=82.92, METLIN ID=20024 ] Pro Gln Val + 342.1904 4.1043334 82.92 (343.1976, 21539.59)(344.2009, 4567.09) FindByMolecularFeature C15 H26 N4 O5 3
Pro Pro Arg -7.3636665 Pro Pro Arg [ C16 H28 N6 O4, overall=65.40, db=65.40, METLIN ID=21182 ] Pro Pro Arg -7.3636665 - 368.2179 7.3636665 65.4 (367.2107, 11585.76)(368.2136, 3234.4)(369.2098, 2407.19) FindByMolecularFeature C16 H28 N6 O4 3
Pro Val Asn -7.5230002 Pro Val Asn [ C14 H24 N4 O5, overall=44.45, db=44.45, METLIN ID=22067 ] Pro Val Asn -7.5230002 - 328.1754 7.5230002 44.45 (327.1684, 3113.14)(373.1733, 2833.07) FindByMolecularFeature C14 H24 N4 O5 3
Promacyl +7.6416664 Promacyl [ C16 H23 N O3, overall=97.65, db=97.65, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl +7.6416664 + 277.1684 7.6416664 97.65 C18955 (300.1572, 14774.22)(301.1612, 3426.51)(278.1757, 107146.52)(279.1791, 20509.66)(280.1838, 2716.91) FindByMolecularFeature C16 H23 N O3 3
Propoxur +1.9109999 Propoxur [ C11 H15 N O3, overall=83.34, db=83.34, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +1.9109999 + 209.1059 1.9109999 83.34 C14334 (210.1131, 20365.36)(211.1166, 2017.11) FindByMolecularFeature C11 H15 N O3 3
Propoxur +3.741 Propoxur [ C11 H15 N O3, overall=72.67, db=72.67, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +3.741 + 209.1062 3.741 72.67 C14334 (210.1135, 18732.93)(211.1131, 3104.22) FindByMolecularFeature C11 H15 N O3 3
Proscillaridin A -11.765666 Proscillaridin A [ C30 H42 O8, overall=72.80, db=72.80, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -11.765666 - 590.3083 11.765666 72.8 C12816 (589.3011, 6641.38)(590.3041, 2410.24) FindByMolecularFeature C30 H42 O8 3 LMST01130008
Proscillaridin A -11.851666 Proscillaridin A [ C30 H42 O8, overall=70.83, db=70.83, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -11.851666 - 590.3087 11.851666 70.83 C12816 (589.3014, 6050.84)(590.3047, 2427.63) FindByMolecularFeature C30 H42 O8 3 LMST01130008
Proscillaridin A -11.896667 Proscillaridin A [ C30 H42 O8, overall=95.17, db=95.17, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -11.896667 - 590.3087 11.896667 95.17 C12816 (589.3014, 9984.66)(590.3042, 3572.59)(591.3105, 1084.79) FindByMolecularFeature C30 H42 O8 3 LMST01130008
PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H74 N O9 P, overall=32.20, db=32.20, Lipid ID=LMGP03020074, METLIN ID=78721 ] PS(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) + 767.5091 0.9036667 32.2 (790.4954, 11749.84)(785.5475, 8708.62) FindByMolecularFeature C42 H74 N O9 P 3 LMGP03020074
Pseudoprotodioscin Pseudoprotodioscin [ C52 H86 O21, overall=52.56, db=52.56, Lipid ID=LMST01070009, METLIN ID=84160 ] Pseudoprotodioscin - 1046.5717 5.836333 52.56 (1045.5627, 3066.31)(1046.5688, 1362.09)(1047.5769, 865.62) FindByMolecularFeature C52 H86 O21 3 LMST01070009
Pymetrozine +3.805 Pymetrozine [ C10 H11 N5 O, overall=47.60, db=47.60, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ] 123312-89-0 Pymetrozine +3.805 + 217.0965 3.805 47.6 C18590 (200.0931, 2709.7)(240.0863, 3370.06)(218.1037, 7005.64) FindByMolecularFeature C10 H11 N5 O 3
Pyroquilon Pyroquilon [ C11 H11 N O, overall=73.42, db=73.42, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ] 57369-32-1 Pyroquilon + 173.0848 3.9873333 73.42 C18487 (174.0921, 20619.64)(175.0963, 3733.63) FindByMolecularFeature C11 H11 N O 3
Pyroquilon +4.4876666 Pyroquilon [ C11 H11 N O, overall=52.00, db=52.00, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ] 57369-32-1 Pyroquilon +4.4876666 + 173.0845 4.4876666 52 C18487 (174.0915, 2907.32)(191.1189, 10882.72)(192.1268, 2174.84) FindByMolecularFeature C11 H11 N O 3
Quercetin 3-sambubioside-3'-glucoside Quercetin 3-sambubioside-3'-glucoside [ C32 H38 O21, overall=47.61, db=47.61, Lipid ID=LMPK12112129, METLIN ID=50545 ] Quercetin 3-sambubioside-3'-glucoside + 379.0932 3.4253337 47.61 (397.1249, 2292.6)(776.2243, 2369.51) FindByMolecularFeature C32 H38 O21 3 LMPK12112129
Quinidinone Quinidinone [ C20 H22 N2 O2, overall=75.72, db=75.72, CAS ID=14528-53-1, KEGG ID=C16728, METLIN ID=71302 ] 14528-53-1 Quinidinone + 344.1504 7.543667 75.72 C16728 (345.1577, 17658.32)(346.1617, 3292.01)(347.1591, 1887.17) FindByMolecularFeature C20 H22 N2 O2 3
Retronecine +3.4016666 Retronecine [ C8 H13 N O2, overall=99.11, db=99.11, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ] 480-85-3 Retronecine +3.4016666 + 172.1214 3.4016666 99.11 C06177 (173.1287, 163077.48)(174.1321, 15520.24)(175.1339, 1329.79) FindByMolecularFeature C8 H13 N O2 3
Rhipocephalin Rhipocephalin [ C21 H28 O6, overall=84.25, db=84.25, CAS ID=71135-78-9, KEGG ID=C09714, METLIN ID=67902 ] 71135-78-9 Rhipocephalin - 376.1907 7.7676673 84.25 C09714 (375.1834, 9755.49)(376.1876, 2351.91)(377.1873, 688.37) FindByMolecularFeature C21 H28 O6 3
Riboflavin (Vitamin B2) Riboflavin (Vitamin B2) [ C17 H20 N4 O6, overall=52.57, db=52.57, CAS ID=83-88-5, KEGG ID=C00255, METLIN ID=233 ] 83-88-5 Riboflavin (Vitamin B2) + 376.1394 4.7506666 52.57 C00255 (399.1293, 4019.44)(377.1463, 7305.52)(378.1566, 2013.03) FindByMolecularFeature C17 H20 N4 O6 3
Ripazepam Ripazepam [ C15 H16 N4 O, overall=67.77, db=67.77, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ] 26308-28-1 Ripazepam + 290.1127 0.99333334 67.77 C19518 (273.1115, 3218.14)(291.1199, 14509.34)(292.1214, 3158.84) FindByMolecularFeature C15 H16 N4 O 3
Rishitin +3.9676666 Rishitin [ C14 H22 O2, overall=76.72, db=76.72, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin +3.9676666 + 244.1427 3.9676666 76.72 C09715 (227.1368, 1796.4)(245.1503, 15676.17)(246.1535, 3241.97) FindByMolecularFeature C14 H22 O2 3
RU-0211 RU-0211 [ C20 H32 F2 O5, overall=60.18, db=60.18, CAS ID=136790-76-6, KEGG ID=C13707, METLIN ID=69649 ] 136790-76-6 RU-0211 + 407.2493 5.75 60.18 C13707 (408.2565, 53820.29)(409.2592, 3910.93) FindByMolecularFeature C20 H32 F2 O5 3
Sachaliside 2 Sachaliside 2 [ C30 H32 O12, overall=73.97, db=73.97, Lipid ID=LMPK12020045, METLIN ID=47261 ] Sachaliside 2 + 601.2155 6.9396667 73.97 (602.2228, 8179.38)(603.2256, 2797.13) FindByMolecularFeature C30 H32 O12 3 LMPK12020045
Sachaliside 2 -6.9323335 Sachaliside 2 [ C30 H32 O12, overall=64.37, db=64.37, Lipid ID=LMPK12020045, METLIN ID=47261 ] Sachaliside 2 -6.9323335 - 584.1877 6.9323335 64.37 (583.1805, 4764.62)(584.1842, 1976.55) FindByMolecularFeature C30 H32 O12 3 LMPK12020045
S-Allyl-L-cysteine S-Allyl-L-cysteine [ C6 H11 N O2 S, overall=98.41, db=98.41, CAS ID=21593-77-1, KEGG ID=C16759, METLIN ID=71319 ] 21593-77-1 S-Allyl-L-cysteine + 161.0514 1.7210001 98.41 C16759 (162.0587, 53807.15)(163.0619, 4363.88)(164.0562, 2535.88) FindByMolecularFeature C6 H11 N O2 S 3
Scarlet Red Scarlet Red [ C24 H20 N4 O, overall=81.30, db=81.30, CAS ID=85-83-6, KEGG ID=C19520, METLIN ID=73202 ] 85-83-6 Scarlet Red - 380.1631 10.595666 81.3 C19520 (379.1558, 2497.3)(380.1596, 738.43) FindByMolecularFeature C24 H20 N4 O 3
Schizandrin C Schizandrin C [ C22 H24 O6, overall=74.68, db=74.68, CAS ID=61301-33-5, KEGG ID=C10893, METLIN ID=68663 ] 61301-33-5 Schizandrin C - 384.1592 6.875 74.68 C10893 (383.1519, 4289.39)(384.1549, 1053.0) FindByMolecularFeature C22 H24 O6 3
Secnidazole -1.3566666 Secnidazole [ C7 H11 N3 O3, overall=87.55, db=87.55, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole -1.3566666 - 185.0798 1.3566666 87.55 (184.0726, 22314.42)(185.0752, 1997.87)(244.092, 862.95) FindByMolecularFeature C7 H11 N3 O3 3
Ser Asn Val -0.9353333 Ser Asn Val [ C12 H22 N4 O6, overall=96.23, db=96.23, METLIN ID=20238 ] Ser Asn Val -0.9353333 - 318.153 0.9353333 96.23 (317.1457, 35443.94)(318.1493, 5392.67)(319.1505, 1242.68) FindByMolecularFeature C12 H22 N4 O6 3
Serotonin Serotonin [ C10 H12 N2 O, overall=71.88, db=71.88, CAS ID=50-67-9, KEGG ID=C00780, METLIN ID=74, HMP ID=HMDB00259 ] 50-67-9 Serotonin + 198.0764 1.403 71.88 C00780 (181.0727, 9550.22)(199.0839, 28871.44)(200.0918, 5953.45)(201.089, 1851.64) FindByMolecularFeature C10 H12 N2 O 3 HMDB00259
Shihunine Shihunine [ C12 H13 N O2, overall=83.35, db=83.35, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ] 12/3/4031 Shihunine - 249.0995 5.796 83.35 C10615 (248.0922, 13576.49)(249.0953, 2280.93) FindByMolecularFeature C12 H13 N O2 3
S-Methyl-1-thio-D-glycerate S-Methyl-1-thio-D-glycerate [ C4 H8 O3 S, overall=47.57, db=47.57, KEGG ID=C03804, METLIN ID=66049 ] S-Methyl-1-thio-D-glycerate + 136.0192 1.44 47.57 C03804 (119.0161, 9762.98)(120.0227, 1255.27)(159.0075, 4372.48)(137.0266, 64749.67) FindByMolecularFeature C4 H8 O3 S 3
S-Methyl-L-Thiocitrulline S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=29.18, db=29.18, CAS ID=209589-59-3, METLIN ID=44315 ] 209589-59-3 S-Methyl-L-Thiocitrulline + 205.0857 3.0186665 29.18 (206.0929, 7696.73)(207.094, 1864.39)(223.1163, 3491.53) FindByMolecularFeature C7 H15 N3 O2 S 3
Soyasaponin III Soyasaponin III [ C42 H68 O14, overall=77.74, db=77.74, CAS ID=55304-02-4, KEGG ID=C19865, METLIN ID=73400 ] 55304-02-4 Soyasaponin III - 842.4714 5.7400002 77.74 C19865 (841.4641, 9520.74)(842.4665, 4184.48)(843.4692, 1163.62) FindByMolecularFeature C42 H68 O14 3
Spenolimycin +1.3979999 Spenolimycin [ C15 H26 N2 O7, overall=88.76, db=88.76, CAS ID=95041-97-7, KEGG ID=C17970, METLIN ID=71966 ] 95041-97-7 Spenolimycin +1.3979999 + 346.1747 1.3979999 88.76 C17970 (369.1675, 1800.88)(347.182, 35691.01)(348.1832, 7418.84)(349.1854, 2594.18) FindByMolecularFeature C15 H26 N2 O7 3
S-Sulfanylglutathione S-Sulfanylglutathione [ C10 H17 N3 O6 S2, overall=46.58, db=46.58, KEGG ID=C17267, METLIN ID=71616 ] S-Sulfanylglutathione - 339.0555 3.662 46.58 C17267 (338.0491, 1336.63)(384.0535, 3221.12) FindByMolecularFeature C10 H17 N3 O6 S2 3
Sulfoglycolithocholate Sulfoglycolithocholate [ C26 H43 N O7 S, overall=90.03, db=90.03, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ] Sulfoglycolithocholate - 513.2746 6.122333 90.03 C11301 (512.2673, 6751.66)(513.2709, 2104.65)(514.2737, 836.99) FindByMolecularFeature C26 H43 N O7 S 3 LMST05030004
Supinidine Supinidine [ C8 H13 N O, overall=85.40, db=85.40, CAS ID=551-59-7, KEGG ID=C10400, METLIN ID=68306 ] 551-59-7 Supinidine + 139.0998 6.1426663 85.4 C10400 (162.0898, 1911.29)(140.1071, 99990.57)(141.1105, 11816.96) FindByMolecularFeature C8 H13 N O 3
Tauroursocholic acid +4.9136662 Tauroursocholic acid [ C26 H45 N O7 S, overall=68.26, db=68.26, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +4.9136662 + 515.2928 4.9136662 68.26 (516.3, 12357.1)(517.3032, 3416.21) FindByMolecularFeature C26 H45 N O7 S 3 LMST05040014
Tauroursocholic acid -5.6649995 Tauroursocholic acid [ C26 H45 N O7 S, overall=93.20, db=93.20, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -5.6649995 - 515.2899 5.6649995 93.2 (514.2826, 16818.44)(515.2864, 4992.38)(516.2847, 1541.43) FindByMolecularFeature C26 H45 N O7 S 3 LMST05040014
Tauroursocholic acid -6.4356666 Tauroursocholic acid [ C26 H45 N O7 S, overall=92.55, db=92.55, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -6.4356666 - 515.2898 6.4356666 92.55 (514.2825, 19414.87)(515.2861, 5653.39)(516.2853, 1877.45)(496.2723, 2012.78) FindByMolecularFeature C26 H45 N O7 S 3 LMST05040014
Tauroursodeoxycholic acid -7.2923336 Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=91.64, db=91.64, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ] 14605-22-2 Tauroursodeoxycholic acid -7.2923336 - 499.2952 7.2923336 91.64 C16868 (498.2879, 9959.17)(499.2909, 3270.63)(500.2908, 975.16) FindByMolecularFeature C26 H45 N O6 S 3 LMST05040015
Tebuconazole +5.7496667 Tebuconazole [ C16 H22 Cl N3 O, overall=48.03, db=48.03, CAS ID=107534-96-3, KEGG ID=C18489, METLIN ID=72295 ] 107534-96-3 Tebuconazole +5.7496667 + 307.1433 5.7496667 48.03 C18489 (330.1354, 1755.29)(308.1502, 5535.67)(309.1591, 1799.95)(325.1762, 5037.86) FindByMolecularFeature C16 H22 Cl N3 O 3
tert-butyl p-Toluate tert-butyl p-Toluate [ C12 H16 O2, overall=47.00, db=47.00, CAS ID=13756-42-8, METLIN ID=45038 ] 13756-42-8 tert-butyl p-Toluate + 232.1087 1.1353333 47 (215.1039, 12174.14)(255.0994, 9974.27)(233.116, 2850.0) FindByMolecularFeature C12 H16 O2 3
Tetrahydropteridine Tetrahydropteridine [ C6 H8 N4, overall=45.30, db=45.30, CAS ID=10593-78-9, KEGG ID=C05650, METLIN ID=6086, HMP ID=HMDB01216 ] 10593-78-9 Tetrahydropteridine + 136.0743 1.1713333 45.3 C05650 (159.0635, 8803.92)(137.0815, 2007.21) FindByMolecularFeature C6 H8 N4 3 HMDB01216
Tetranitromethane Tetranitromethane [ C N4 O8, overall=47.58, db=47.58, CAS ID=509-14-8, KEGG ID=C19300, METLIN ID=73012 ] 509-14-8 Tetranitromethane + 195.9714 0.839 47.58 C19300 (196.9788, 2731.33)(214.0056, 2409.47) FindByMolecularFeature C N4 O8 3
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=73.10, db=73.10, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ] TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] + 873.7783 13.738335 73.1 (874.7856, 4135.54)(875.7884, 2999.09)(876.797, 1768.71) FindByMolecularFeature C55 H100 O6 3 LMGL03010135
Thalsimine +6.9429994 Thalsimine [ C38 H40 N2 O7, overall=54.34, db=54.34, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine +6.9429994 + 636.2887 6.9429994 54.34 C09661 (637.296, 4791.93)(638.2905, 2905.0)(639.2985, 2682.43) FindByMolecularFeature C38 H40 N2 O7 3
Thiacetazone +0.876 Thiacetazone [ C10 H12 N4 O S, overall=58.44, db=58.44, CAS ID=104-06-3, METLIN ID=2827 ] 104-06-3 Thiacetazone +0.876 + 258.0572 0.876 58.44 (259.0648, 24081.77)(260.0676, 3401.34) FindByMolecularFeature C10 H12 N4 O S 3
Thiacetazone +3.3666668 Thiacetazone [ C10 H12 N4 O S, overall=44.99, db=44.99, CAS ID=104-06-3, METLIN ID=2827 ] 104-06-3 Thiacetazone +3.3666668 + 231.1161 3.3666668 44.99 (254.1078, 4491.85)(485.2191, 2882.74)(232.1269, 2110.29) FindByMolecularFeature C10 H12 N4 O S 3
Thiodiacetic acid Thiodiacetic acid [ C4 H6 O4 S, overall=76.12, db=76.12, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid - 210.0196 1.1056668 76.12 C14872 (209.0123, 15843.38)(210.0162, 1152.04) FindByMolecularFeature C4 H6 O4 S 3
Thiodiacetic acid sulfoxide -1.011 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=91.98, db=91.98, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.011 - 226.0144 1.011 91.98 C14873 (225.0072, 23272.76)(226.0107, 1789.65)(227.0128, 1337.29) FindByMolecularFeature C4 H6 O5 S 3
Thiothixene Thiothixene [ C23 H29 N3 O2 S2, overall=81.73, db=81.73, CAS ID=5591-45-7, KEGG ID=D00374, METLIN ID=43349 ] 5591-45-7 Thiothixene + 465.1539 4.261333 81.73 D00374 (466.1612, 17654.84)(467.1639, 3939.39)(468.1592, 3140.88) FindByMolecularFeature C23 H29 N3 O2 S2 3
Thr Leu +1.3696666 Thr Leu [ C10 H20 N2 O4, overall=73.68, db=73.68, METLIN ID=24000 ] Thr Leu +1.3696666 + 232.1428 1.3696666 73.68 (215.1378, 3682.53)(255.1341, 3426.86)(233.1501, 13921.82)(234.1493, 1021.94) FindByMolecularFeature C10 H20 N2 O4 3
Thr Leu -3.6439998 Thr Leu [ C10 H20 N2 O4, overall=98.54, db=98.54, METLIN ID=24000 ] Thr Leu -3.6439998 - 232.1419 3.6439998 98.54 (463.2754, 1658.53)(231.1346, 43550.92)(232.1378, 5828.09)(233.1396, 634.69) FindByMolecularFeature C10 H20 N2 O4 3
Thr Ser Thr Thr Ser Thr [ C11 H21 N3 O7, overall=50.09, db=50.09, METLIN ID=22796 ] Thr Ser Thr + 324.1679 3.1466665 50.09 (325.1751, 5799.74)(326.1702, 2280.93)(327.1631, 1298.0) FindByMolecularFeature C11 H21 N3 O7 3
Tocoretinate Tocoretinate [ C49 H76 O3, overall=57.11, db=57.11, CAS ID=40516-48-1, KEGG ID=C12967, METLIN ID=69519 ] 40516-48-1 Tocoretinate + 712.5765 13.122334 57.11 C12967 (713.5838, 5750.54)(714.5945, 2746.74) FindByMolecularFeature C49 H76 O3 3
Todralazine +1.6253333 Todralazine [ C11 H12 N4 O2, overall=45.80, db=45.80, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine +1.6253333 + 249.1201 1.6253333 45.8 (232.1176, 1704.88)(250.1292, 4111.31)(499.2489, 3887.76) FindByMolecularFeature C11 H12 N4 O2 3
TPEN TPEN [ C26 H28 N6, overall=94.61, db=94.61, CAS ID=16858-02-9, METLIN ID=64817 ] 16858-02-9 TPEN + 441.2622 5.1913333 94.61 (442.2703, 38200.32)(443.2727, 10742.58)(444.2762, 2168.11) FindByMolecularFeature C26 H28 N6 3
trans,cis-Lauro-2,6-dienoyl-CoA trans,cis-Lauro-2,6-dienoyl-CoA [ C33 H54 N7 O17 P3 S, overall=59.54, db=59.54, KEGG ID=C05279, METLIN ID=61989, HMP ID=HMDB11123 ] trans,cis-Lauro-2,6-dienoyl-CoA - 1005.274 0.89033335 59.54 C05279 (1004.2708, 3369.17)(1005.2702, 3264.97)(1006.265, 4375.28) FindByMolecularFeature C33 H54 N7 O17 P3 S 3 HMDB11123
Tremetone Tremetone [ C13 H14 O2, overall=71.53, db=71.53, CAS ID=4976-25-4, KEGG ID=C08992, METLIN ID=67334 ] 4976-25-4 Tremetone + 202.1002 11.701 71.53 C08992 (203.1075, 9856.31)(204.1119, 2039.4) FindByMolecularFeature C13 H14 O2 3
Triacetin +0.93899995 Triacetin [ C9 H14 O6, overall=66.37, db=66.37, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +0.93899995 + 253.1163 0.93899995 66.37 (236.113, 14230.07)(237.1175, 2898.13)(254.1234, 9343.66)(255.1356, 2277.3)(256.1283, 1905.0) FindByMolecularFeature C9 H14 O6 3 LMGL03012615
Triamcinolone Diacetate -9.232333 Triamcinolone Diacetate [ C25 H31 F O8, overall=66.87, db=66.87, CAS ID=67-78-7, KEGG ID=C08184, METLIN ID=44154 ] 67-78-7 Triamcinolone Diacetate -9.232333 - 538.2212 9.232333 66.87 C08184 (537.2139, 4598.04)(538.2178, 1611.99)(539.2155, 1252.93) FindByMolecularFeature C25 H31 F O8 3
Triamiphos Triamiphos [ C12 H19 N6 O P, overall=48.15, db=48.15, CAS ID=1031-47-6, KEGG ID=C18927, METLIN ID=72688 ] 1031-47-6 Triamiphos + 294.1325 3.2093334 48.15 C18927 (295.1398, 9932.13)(296.1437, 2371.39)(312.1644, 3468.64) FindByMolecularFeature C12 H19 N6 O P 3
Trichostatin A +8.6 Trichostatin A [ C17 H22 N2 O3, overall=86.15, db=86.15, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +8.6 + 302.1633 8.6 86.15 (303.1705, 12787.2)(304.1748, 2741.24)(305.1757, 1237.14) FindByMolecularFeature C17 H22 N2 O3 3 LMPK01000055
Trichostatin A +9.185333 Trichostatin A [ C17 H22 N2 O3, overall=74.87, db=74.87, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +9.185333 + 302.1635 9.185333 74.87 (303.1703, 7987.18)(304.1748, 2087.26) FindByMolecularFeature C17 H22 N2 O3 3 LMPK01000055
Trichostatin A +9.2456665 Trichostatin A [ C17 H22 N2 O3, overall=80.78, db=80.78, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +9.2456665 + 302.1633 9.2456665 80.78 (303.1705, 12870.78)(304.175, 2887.33) FindByMolecularFeature C17 H22 N2 O3 3 LMPK01000055
Trimeprazine Trimeprazine [ C18 H22 N2 S, overall=64.99, db=64.99, CAS ID=84-96-8, KEGG ID=C07172, METLIN ID=2942 ] 84-96-8 Trimeprazine + 298.1532 1.399 64.99 C07172 (299.1605, 32566.89)(300.1576, 10042.69)(301.1509, 3615.59) FindByMolecularFeature C18 H22 N2 S 3
Triterpenoid Triterpenoid [ C30 H48 O7 S, overall=92.58, db=92.58, METLIN ID=7049, HMP ID=HMDB04309 ] Triterpenoid - 552.3103 7.7439995 92.58 (551.303, 14476.13)(552.3061, 4732.75)(553.3062, 1709.6) FindByMolecularFeature C30 H48 O7 S 3 HMDB04309
Tromethamine Tromethamine [ C4 H11 N O3, overall=47.59, db=47.59, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ] Tromethamine + 104.0471 0.92333335 47.59 C07182 (122.0811, 8559.8)(226.1273, 2423.04) FindByMolecularFeature C4 H11 N O3 3
Trp Gln Ala Trp Gln Ala [ C19 H25 N5 O5, overall=70.01, db=70.01, METLIN ID=21697 ] Trp Gln Ala + 420.2103 3.8493335 70.01 (421.2176, 7763.71)(422.2191, 2036.9) FindByMolecularFeature C19 H25 N5 O5 3
Trp Ser Ser Trp Ser Ser [ C17 H22 N4 O6, overall=70.59, db=70.59, METLIN ID=16659 ] Trp Ser Ser + 395.1793 1.3556668 70.59 (378.1776, 2318.81)(396.1876, 4734.75)(397.1897, 1642.79)(398.1934, 1693.57) FindByMolecularFeature C17 H22 N4 O6 3
Trp Val Val Trp Val Val [ C21 H30 N4 O4, overall=62.68, db=62.68, METLIN ID=23565 ] Trp Val Val - 448.2338 9.877666 62.68 (447.2266, 4525.48)(448.2301, 1144.8)(449.2252, 1562.1) FindByMolecularFeature C21 H30 N4 O4 3
Trp-P-1 Trp-P-1 [ C13 H13 N3, overall=73.80, db=73.80, CAS ID=62450-06-0, KEGG ID=C19306, METLIN ID=73018 ] 62450-06-0 Trp-P-1 + 228.1373 7.7973332 73.8 C19306 (211.132, 1345.13)(229.1446, 6665.77)(230.1478, 1615.43) FindByMolecularFeature C13 H13 N3 3
Tuliposide A +1.2036667 Tuliposide A [ C11 H18 O8, overall=52.32, db=52.32, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A +1.2036667 + 278.1013 1.2036667 52.32 C08561 (301.091, 3948.52)(279.1083, 7836.99)(280.1078, 2401.26)(296.1356, 2093.42) FindByMolecularFeature C11 H18 O8 3
Tuliposide B +1.0913333 Tuliposide B [ C11 H18 O9, overall=80.84, db=80.84, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ] 19870-33-8 Tuliposide B +1.0913333 + 316.077 1.0913333 80.84 C08570 (317.0843, 8597.02)(318.0871, 1395.85) FindByMolecularFeature C11 H18 O9 3
Tussilagine +3.4096668 Tussilagine [ C10 H17 N O3, overall=83.57, db=83.57, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine +3.4096668 + 199.1218 3.4096668 83.57 C10411 (222.1133, 8585.7)(217.1552, 20646.84)(218.1579, 3036.26) FindByMolecularFeature C10 H17 N O3 3
Tyr Gly Pro Tyr Gly Pro [ C16 H21 N3 O5, overall=68.85, db=68.85, METLIN ID=18039 ] Tyr Gly Pro + 352.1745 3.9763334 68.85 (353.1818, 10345.5)(354.1838, 3053.45) FindByMolecularFeature C16 H21 N3 O5 3
Tyr Pro Glu Tyr Pro Glu [ C19 H25 N3 O7, overall=60.58, db=60.58, METLIN ID=17352 ] Tyr Pro Glu + 407.1693 3.4239998 60.58 (408.1771, 4370.27)(409.1815, 1106.41)(410.1759, 1417.96) FindByMolecularFeature C19 H25 N3 O7 3
Tyr Val +3.695 Tyr Val [ C14 H20 N2 O4, overall=57.80, db=57.80, METLIN ID=23784 ] Tyr Val +3.695 + 280.1429 3.695 57.8 (281.1501, 11167.35)(282.1519, 4373.24) FindByMolecularFeature C14 H20 N2 O4 3
UDP-3-ketoglucose UDP-3-ketoglucose [ C15 H22 N2 O17 P2, overall=37.39, db=37.39, CAS ID=, KEGG ID=C12210, METLIN ID=63727 ] UDP-3-ketoglucose + 586.0258 6.692 37.39 C12210 (587.0331, 65282.39)(588.0333, 2990.76) FindByMolecularFeature C15 H22 N2 O17 P2 3
Undecanedioic acid +3.026 Undecanedioic acid [ C11 H20 O4, overall=97.49, db=97.49, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ] 1852-04-6 Undecanedioic acid +3.026 + 233.1634 3.026 97.49 (234.1707, 124463.38)(235.1741, 15446.39)(236.1762, 2055.08) FindByMolecularFeature C11 H20 O4 3 HMDB00888 LMFA01170007
Urothion Urothion [ C11 H11 N5 O3 S2, overall=47.62, db=47.62, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ] 19295-31-9 Urothion + 325.03 4.0143332 47.62 (348.0187, 2505.45)(326.0376, 4584.29) FindByMolecularFeature C11 H11 N5 O3 S2 3 HMDB02377
Urothion -4.002 Urothion [ C11 H11 N5 O3 S2, overall=63.04, db=63.04, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ] 19295-31-9 Urothion -4.002 - 325.0292 4.002 63.04 (324.0219, 5482.69)(325.0251, 793.15) FindByMolecularFeature C11 H11 N5 O3 S2 3 HMDB02377
Val Ala Ile Val Ala Ile [ C14 H27 N3 O4, overall=64.83, db=64.83, METLIN ID=17739 ] Val Ala Ile + 323.1848 3.0673332 64.83 (324.1916, 14313.73)(325.1947, 4096.31)(326.182, 1142.27) FindByMolecularFeature C14 H27 N3 O4 3
Val Arg Val Arg [ C11 H23 N5 O3, overall=83.79, db=83.79, METLIN ID=23912 ] Val Arg + 273.1807 1.3936666 83.79 (296.1659, 5514.33)(274.1879, 35575.59)(275.1899, 5936.15) FindByMolecularFeature C11 H23 N5 O3 3
Val Asn Gly +1.1413333 Val Asn Gly [ C11 H20 N4 O5, overall=64.09, db=64.09, METLIN ID=15916 ] Val Asn Gly +1.1413333 + 288.142 1.1413333 64.09 (289.1502, 9753.15)(290.1503, 1792.84)(291.1541, 1760.58) FindByMolecularFeature C11 H20 N4 O5 3
Val Asp Gly Val Asp Gly [ C11 H19 N3 O6, overall=97.20, db=97.20, METLIN ID=18123 ] Val Asp Gly + 289.1278 1.3406668 97.2 (290.135, 81346.62)(291.1382, 10189.77)(292.1412, 3329.79) FindByMolecularFeature C11 H19 N3 O6 3
Val Gly Tyr +4.089333 Val Gly Tyr [ C16 H23 N3 O5, overall=88.67, db=88.67, METLIN ID=21785 ] Val Gly Tyr +4.089333 + 354.1902 4.089333 88.67 (355.1975, 20633.74)(356.2002, 4877.45)(357.1968, 1273.76) FindByMolecularFeature C16 H23 N3 O5 3
Val Lys +1.3466667 Val Lys [ C11 H23 N3 O3, overall=96.77, db=96.77, METLIN ID=23854 ] Val Lys +1.3466667 + 245.1746 1.3466667 96.77 (268.1649, 2497.81)(246.1819, 54383.09)(247.185, 8015.08)(248.1881, 1445.01) FindByMolecularFeature C11 H23 N3 O3 3
Val Val +1.1253333 Val Val [ C10 H20 N2 O3, overall=33.25, db=33.25, METLIN ID=23988 ] Val Val +1.1253333 + 216.1482 1.1253333 33.25 (239.1376, 2309.32)(217.1555, 4342.92)(218.1497, 2171.33) FindByMolecularFeature C10 H20 N2 O3 3
Valerianine +3.6056669 Valerianine [ C11 H15 N O, overall=85.74, db=85.74, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ] 30634-66-3 Valerianine +3.6056669 + 177.1158 3.6056669 85.74 C09991 (200.105, 3102.19)(178.123, 18123.29)(179.1259, 2615.91) FindByMolecularFeature C11 H15 N O 3
Valiolone Valiolone [ C7 H12 O6, overall=47.20, db=47.20, KEGG ID=C12113, METLIN ID=69312 ] Valiolone - 192.0633 1.6209999 47.2 C12113 (191.0564, 2936.41)(251.076, 1444.71)(173.0454, 2838.12) FindByMolecularFeature C7 H12 O6 3
Valproic acid glucuronide Valproic acid glucuronide [ C14 H24 O8, overall=61.73, db=61.73, CAS ID=60113-83-9, KEGG ID=C03033, METLIN ID=2991, HMP ID=HMDB00901 ] 60113-83-9 Valproic acid glucuronide + 320.1486 4.3473334 61.73 C03033 (321.1559, 20773.44)(322.1599, 5296.85) FindByMolecularFeature C14 H24 O8 3 HMDB00901
Veracevine Veracevine [ C27 H43 N O8, overall=59.63, db=59.63, CAS ID=5876-23-3, KEGG ID=C10828, METLIN ID=68611 ] 5876-23-3 Veracevine + 509.2982 5.84 59.63 C10828 (510.3055, 11738.57)(511.3071, 1661.51) FindByMolecularFeature C27 H43 N O8 3
V-PYRRO/NO V-PYRRO/NO [ C6 H11 N3 O2, overall=85.59, db=85.59, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO + 157.0854 1.159 85.59 (337.1623, 2248.41)(158.0927, 62236.99)(159.0961, 5384.39)(175.1185, 5200.08) FindByMolecularFeature C6 H11 N3 O2 3
V-PYRRO/NO +1.289 V-PYRRO/NO [ C6 H11 N3 O2, overall=90.98, db=90.98, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +1.289 + 157.0856 1.289 90.98 (140.0809, 8430.34)(158.0929, 21374.35)(159.0951, 2167.35)(160.0979, 1079.61)(315.1766, 2503.0) FindByMolecularFeature C6 H11 N3 O2 3
Westiellamide +7.8700004 Westiellamide [ C27 H42 N6 O6, overall=57.10, db=57.10, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ] 131998-54-4 Westiellamide +7.8700004 + 546.3193 7.8700004 57.1 C15739 (547.3266, 12949.16)(548.3301, 5236.02) FindByMolecularFeature C27 H42 N6 O6 3
Westiellamide +9.048 Westiellamide [ C27 H42 N6 O6, overall=50.92, db=50.92, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ] 131998-54-4 Westiellamide +9.048 + 546.3206 9.048 50.92 C15739 (569.3109, 2777.92)(547.3277, 10045.14)(548.3301, 4051.57) FindByMolecularFeature C27 H42 N6 O6 3
Xanthosine Xanthosine [ C10 H12 N4 O6, overall=76.16, db=76.16, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine - 284.0755 3.1373336 76.16 C01762 (283.0682, 9312.04)(284.0742, 1425.6) FindByMolecularFeature C10 H12 N4 O6 3 HMDB00299
Yellow OB Yellow OB [ C17 H15 N3, overall=39.22, db=39.22, CAS ID=131-79-3, KEGG ID=C19553, METLIN ID=73226 ] 131-79-3 Yellow OB + 261.1257 1.3973333 39.22 C19553 (262.1354, 6045.31)(279.1594, 2716.93) FindByMolecularFeature C17 H15 N3 3
Zalcitabine +1.133 Zalcitabine [ C9 H13 N3 O3, overall=65.88, db=65.88, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +1.133 + 211.0966 1.133 65.88 C07207 (212.1039, 20272.29)(213.1096, 3201.85)(229.1293, 6171.4) FindByMolecularFeature C9 H13 N3 O3 3
Zaprinast +1.297 Zaprinast [ C13 H13 N5 O2, overall=75.16, db=75.16, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast +1.297 + 271.1069 1.297 75.16 (272.1142, 10712.65)(273.1142, 2176.48) FindByMolecularFeature C13 H13 N5 O2 3
(-)-Cassaic acid (-)-Cassaic acid [ C20 H30 O4, overall=75.16, db=75.16, METLIN ID=53618 ] (-)-Cassaic acid - 380.2185 7.3585 75.16 (379.2112, 15514.56)(380.2152, 4152.23) FindByMolecularFeature C20 H30 O4 2
(-)-Fusicoplagin A (-)-Fusicoplagin A [ C24 H38 O7, overall=64.20, db=64.20, METLIN ID=53690 ] (-)-Fusicoplagin A + 438.2634 5.3055 64.2 (439.2706, 12508.51)(440.2734, 1944.85) FindByMolecularFeature C24 H38 O7 2
(-)-Illudin M (-)-Illudin M [ C15 H20 O3, overall=47.33, db=47.33, KEGG ID=C09687, METLIN ID=53504 ] (-)-Illudin M + 248.1406 1.1475 47.33 C09687 (271.1302, 8114.31)(249.1451, 4078.77) FindByMolecularFeature C15 H20 O3 2
(-)-Jolkinol A (-)-Jolkinol A [ C29 H36 O6, overall=29.32, db=29.32, METLIN ID=53682 ] (-)-Jolkinol A + 480.2471 9.882 29.32 (503.2351, 1611.08)(481.2552, 2136.24) FindByMolecularFeature C29 H36 O6 2
(-)-Kanshone A +10.746 (-)-Kanshone A [ C15 H24 O2, overall=62.41, db=62.41, METLIN ID=53426 ] (-)-Kanshone A +10.746 + 236.1783 10.746 62.41 (259.1676, 2663.38)(237.1854, 5214.94)(238.1875, 1598.98)(254.2128, 4611.1) FindByMolecularFeature C15 H24 O2 2
(-)-Kanshone A +4.4560003 (-)-Kanshone A [ C15 H24 O2, overall=62.34, db=62.34, METLIN ID=53426 ] (-)-Kanshone A +4.4560003 + 258.1583 4.4560003 62.34 (259.1656, 6256.32)(260.17, 1770.79) FindByMolecularFeature C15 H24 O2 2
(-)-Methallenestrilphenol +1.6270001 (-)-Methallenestrilphenol [ C17 H20 O3, overall=14.44, db=14.44, KEGG ID=C15153, METLIN ID=70643 ] (-)-Methallenestrilphenol +1.6270001 + 272.1397 1.6270001 14.44 C15153 (295.1318, 1707.26)(273.147, 6838.95)(274.142, 3142.22) FindByMolecularFeature C17 H20 O3 2
(+)-Quercitol (+)-Quercitol [ C6 H12 O5, overall=78.35, db=78.35, CAS ID=488-73-3, KEGG ID=C08258, METLIN ID=66869 ] 488-73-3 (+)-Quercitol + 186.0511 1.1265 78.35 C08258 (187.0584, 12544.48)(188.0606, 1307.69) FindByMolecularFeature C6 H12 O5 2
(+)-Veraguensin (+)-Veraguensin [ C22 H28 O5, overall=72.40, db=72.40, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ] 19950-55-1 (+)-Veraguensin - 372.1954 6.7255 72.4 C10892 (371.1881, 5195.36)(372.1916, 1457.41) FindByMolecularFeature C22 H28 O5 2
(+)-Veraguensin -7.1425 (+)-Veraguensin [ C22 H28 O5, overall=77.27, db=77.27, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ] 19950-55-1 (+)-Veraguensin -7.1425 - 372.1958 7.1425 77.27 C10892 (371.1885, 10413.86)(372.1919, 2902.63)(373.1893, 993.07) FindByMolecularFeature C22 H28 O5 2
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.847 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=52.83, db=52.83, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol -8.847 - 339.2027 8.847 52.83 C04875 (338.1955, 2232.81)(339.2004, 879.27) FindByMolecularFeature C17 H27 N O3 2
(+/-)-6-Hydroxy-3-oxo-alpha-ionol +1.3034999 (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=46.00, db=46.00, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol +1.3034999 + 224.139 1.3034999 46 C04166 (247.1297, 1492.38)(225.1463, 12581.01)(226.1424, 2079.67) FindByMolecularFeature C13 H20 O3 2
(±)5-HETE (±)5-HETE [ C20 H32 O3, overall=61.93, db=61.93, Lipid ID=LMFA03060084, CAS ID=73307-52-5, METLIN ID=36336 ] 73307-52-5 (±)5-HETE + 342.2172 11.3064995 61.93 (343.2245, 15314.39)(344.2297, 5453.95) FindByMolecularFeature C20 H32 O3 2 LMFA03060084
(10S)-Juvenile hormone III diol (10S)-Juvenile hormone III diol [ C16 H28 O4, overall=47.60, db=47.60, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ] (10S)-Juvenile hormone III diol + 284.1988 10.6235 47.6 C16505 (285.2061, 1938.17)(302.2326, 1900.5) FindByMolecularFeature C16 H28 O4 2
(11Z)-8,18-propano-retinal (11Z)-8,18-propano-retinal [ C23 H32 O, overall=75.55, db=75.55, Lipid ID=LMPR01090045, METLIN ID=41535 ] (11Z)-8,18-propano-retinal + 324.2455 9.9995 75.55 (325.2528, 8655.76)(326.2564, 2377.47)(327.2636, 1170.39) FindByMolecularFeature C23 H32 O 2 LMPR01090045
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.6355 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=68.34, db=68.34, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.6355 + 231.1123 1.6355 68.34 (232.1196, 15088.47)(233.1202, 2867.72) FindByMolecularFeature C13 H15 N2 O2 2
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.271 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=76.13, db=76.13, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.271 + 253.096 4.271 76.13 (254.1033, 34761.09)(255.1084, 6094.09) FindByMolecularFeature C13 H15 N2 O2 2
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +11.8175 (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=78.09, db=78.09, Lipid ID=LMFA02010014, METLIN ID=74959 ] (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +11.8175 + 268.2043 11.8175 78.09 (291.1923, 2375.21)(286.2381, 5936.05)(287.2405, 1408.36) FindByMolecularFeature C16 H28 O3 2 LMFA02010014
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.6245 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=47.30, db=47.30, KEGG ID=C19831, METLIN ID=73385 ] (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.6245 - 155.0583 1.6245 47.3 C19831 (154.0512, 2182.4)(200.0563, 1912.37) FindByMolecularFeature C7 H9 N O3 2
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.226 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=85.18, db=85.18, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +5.226 + 257.1996 5.226 85.18 (258.2069, 10948.85)(259.2099, 1878.51) FindByMolecularFeature C14 H24 O3 2 LMFA02010016
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.876 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=78.71, db=78.71, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.876 + 408.2866 7.876 78.71 (431.2782, 1793.16)(426.3205, 12031.27)(427.3232, 3364.65) FindByMolecularFeature C24 H40 O5 2
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.2215 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.50, db=99.50, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +8.2215 + 408.2877 8.2215 99.5 (431.277, 5181.9)(432.281, 2265.01)(426.3215, 32379.27)(427.3248, 8957.2)(428.3261, 1627.87) FindByMolecularFeature C24 H40 O5 2
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0775 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.37, db=98.37, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +9.0775 + 408.2882 9.0775 98.37 (431.2768, 24144.81)(432.2809, 7369.92)(433.2847, 1675.02)(426.322, 341015.53)(427.3248, 99054.26)(428.3272, 15623.41)(429.3295, 1601.21) FindByMolecularFeature C24 H40 O5 2
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.0405 (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=72.17, db=72.17, METLIN ID=42697 ] (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -7.0405 - 408.286 7.0405 72.17 (407.2787, 3360.02)(408.2809, 937.14) FindByMolecularFeature C24 H40 O5 2
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.9705 (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=70.83, db=70.83, METLIN ID=42697 ] (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.9705 - 408.2859 8.9705 70.83 (407.2786, 4835.76)(408.2826, 1544.27) FindByMolecularFeature C24 H40 O5 2
(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=60.89, db=60.89, Lipid ID=LMST05040007, METLIN ID=57993 ] (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine + 574.365 8.2215 60.89 (575.371, 4400.55)(576.3752, 1822.79) FindByMolecularFeature C29 H51 N O7 S 2 LMST05040007
(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +12.354 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol [ C27 H48 O7, overall=59.41, db=59.41, Lipid ID=LMST01010327, METLIN ID=83928 ] (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +12.354 + 501.3663 12.354 59.41 (502.3738, 2591.08)(503.3775, 1841.76) FindByMolecularFeature C27 H48 O7 2 LMST01010327
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.98 (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone [ C19 H18 O3, overall=83.73, db=83.73, CAS ID=52490-15-0, KEGG ID=C15049, METLIN ID=70543 ] 52490-15-0 (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.98 + 334.1189 11.98 83.73 C15049 (317.1153, 7665.12)(318.1194, 1498.71)(335.1253, 1212.78) FindByMolecularFeature C19 H18 O3 2
(2R)-2-Hydroxy-2-methylbutanenitrile +4.152 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=78.57, db=78.57, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +4.152 + 99.0684 4.152 78.57 C18796 (100.0757, 20998.08)(101.0757, 1632.61) FindByMolecularFeature C5 H9 N O 2
(2R)-O-Phospho-3-sulfolactate (2R)-O-Phospho-3-sulfolactate [ C3 H7 O9 P S, overall=57.82, db=57.82, KEGG ID=C11536, METLIN ID=69090 ] (2R)-O-Phospho-3-sulfolactate - 295.9603 0.861 57.82 C11536 (294.9531, 9406.66)(295.9545, 1892.89) FindByMolecularFeature C3 H7 O9 P S 2
(2R,4S)-2,4-Diaminopentanoate +0.8775 (2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=47.24, db=47.24, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ] (2R,4S)-2,4-Diaminopentanoate +0.8775 + 132.0902 0.8775 47.24 C03943 (155.0796, 6473.33)(133.0974, 8636.77) FindByMolecularFeature C5 H12 N2 O2 2
(2R,4S)-2,4-Diaminopentanoate +1.6775 (2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=81.38, db=81.38, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ] (2R,4S)-2,4-Diaminopentanoate +1.6775 + 132.0902 1.6775 81.38 C03943 (155.0818, 8217.39)(133.0974, 13325.24)(134.1003, 1416.71) FindByMolecularFeature C5 H12 N2 O2 2
(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) [ C48 H70 O6, overall=47.16, db=47.16, CAS ID=, KEGG ID=C15935, METLIN ID=64116 ] (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) - 802.5361 10.604 47.16 C15935 (801.5289, 1343.1)(802.5314, 901.28)(803.543, 12137.61) FindByMolecularFeature C48 H70 O6 2
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid [ C16 H28 O7, overall=57.34, db=57.34, Lipid ID=LMFA01170074, KEGG ID=C04655, METLIN ID=45917 ] (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid + 332.1826 3.7735 57.34 C04655 (315.1779, 2221.18)(333.1909, 3854.84)(334.193, 1812.08) FindByMolecularFeature C16 H28 O7 2 LMFA01170074
(2S,5S)-trans-Carboxymethylproline +1.3425 (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=61.41, db=61.41, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline +1.3425 + 173.0697 1.3425 61.41 C17366 (174.077, 12048.06)(175.0768, 2050.09)(191.1055, 3620.0) FindByMolecularFeature C7 H11 N O4 2
(3R)-3-isopropenyl-6-oxoheptanoic acid +6.0015 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=44.18, db=44.18, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid +6.0015 + 184.1109 6.0015 44.18 C11405 (167.1073, 3121.14)(207.101, 2253.33)(185.1183, 5098.88)(202.1446, 6465.44) FindByMolecularFeature C10 H16 O3 2 LMFA01060179
(4OH,8Z,t18:1) sphingosine +5.8875 (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=85.78, db=85.78, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine +5.8875 + 315.2773 5.8875 85.78 (316.2845, 9926.88)(317.2881, 1943.12) FindByMolecularFeature C18 H37 N O3 2 LMSP01080009
(6S)-dehydrovomifoliol +0.9715 (6S)-dehydrovomifoliol [ C13 H18 O3, overall=80.80, db=80.80, KEGG ID=C02533, METLIN ID=53371 ] (6S)-dehydrovomifoliol +0.9715 + 244.1064 0.9715 80.8 C02533 (245.1137, 19158.23)(246.1173, 3117.88) FindByMolecularFeature C13 H18 O3 2
(E)-2-Butenyl-4-methyl-threonine +12.3155 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=37.61, db=37.61, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +12.3155 + 187.1222 12.3155 37.61 C12029 (170.1217, 2314.97)(188.1296, 3488.29)(375.2515, 2318.6) FindByMolecularFeature C9 H17 N O3 2
(E)-2-Butenyl-4-methyl-threonine +4.851 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=81.97, db=81.97, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +4.851 + 187.1218 4.851 81.97 C12029 (210.1125, 5207.69)(188.1288, 33351.63)(189.1316, 4540.91) FindByMolecularFeature C9 H17 N O3 2
(E)-3-methylglutaconic acid +1.6255 (E)-3-methylglutaconic acid [ C6 H8 O4, overall=47.41, db=47.41, Lipid ID=LMFA01170068, METLIN ID=45911 ] (E)-3-methylglutaconic acid +1.6255 + 144.0423 1.6255 47.41 (145.0499, 3490.09)(162.0759, 3720.04)(289.0951, 1377.78) FindByMolecularFeature C6 H8 O4 2 LMFA01170068
(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.622 (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=47.28, db=47.28, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.622 + 129.0428 1.622 47.28 C02237 (130.0501, 9453.07)(276.118, 4000.2) FindByMolecularFeature C5 H7 N O3 2 HMDB00805
(R)-2-Hydroxybutane-1,2,4-tricarboxylate (R)-2-Hydroxybutane-1,2,4-tricarboxylate [ C7 H10 O7, overall=85.64, db=85.64, CAS ID=, KEGG ID=C01251, METLIN ID=63241 ] (R)-2-Hydroxybutane-1,2,4-tricarboxylate - 206.0431 1.385 85.64 C01251 (205.035, 1981.5)(265.0579, 827.56)(187.0253, 22465.5)(188.0286, 1506.82) FindByMolecularFeature C7 H10 O7 2
(R)-Flurbiprofen (R)-Flurbiprofen [ C15 H13 F O2, overall=44.78, db=44.78, CAS ID=51543-40-9, METLIN ID=63045 ] 51543-40-9 (R)-Flurbiprofen + 244.0894 4.8715 44.78 (267.0789, 1741.47)(245.0964, 7260.67) FindByMolecularFeature C15 H13 F O2 2
(S)-6-O-Methylnorlaudanosoline (S)-6-O-Methylnorlaudanosoline [ C17 H19 N O4, overall=62.68, db=62.68, CAS ID=, KEGG ID=C06517, METLIN ID=64411 ] (S)-6-O-Methylnorlaudanosoline + 301.1315 4.0039997 62.68 C06517 (302.1388, 5652.58)(303.1435, 1845.72) FindByMolecularFeature C17 H19 N O4 2
(S)-Mevalonic acid (S)-Mevalonic acid [ C6 H12 O4, overall=47.54, db=47.54, Lipid ID=LMFA01050352, CAS ID=150-97-0, KEGG ID=C02104, METLIN ID=127, HMP ID=HMDB00227 ] 150-97-0 (S)-Mevalonic acid + 74.0368 0.921 47.54 C02104 (92.0706, 6488.19)(166.1075, 9472.75) FindByMolecularFeature C6 H12 O4 2 HMDB00227 LMFA01050352
?,?-Trehalose +0.997 ?,?-Trehalose [ C12 H22 O11, overall=54.34, db=54.34, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ] 99-20-7 ?,?-Trehalose +0.997 + 342.1182 0.997 54.34 C01083 (325.1139, 1259.76)(343.1265, 6374.94)(344.1315, 1315.57)(360.1505, 7082.53)(361.1488, 1933.42) FindByMolecularFeature C12 H22 O11 2
?-Cyano-3-Hydroxycinnamic Acid ?-Cyano-3-Hydroxycinnamic Acid [ C10 H7 N O3, overall=79.21, db=79.21, CAS ID=54673-07-3, METLIN ID=44302 ] 54673-07-3 ?-Cyano-3-Hydroxycinnamic Acid - 189.042 4.484 79.21 (188.0348, 6650.83)(189.0387, 1075.11) FindByMolecularFeature C10 H7 N O3 2
?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl ?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl [ C20 H28 N2 O8, overall=81.34, db=81.34, CAS ID=93860-29-8, METLIN ID=1945 ] 93860-29-8 ?-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl + 424.185 4.194 81.34 (425.1923, 21639.64)(426.1946, 5191.99) FindByMolecularFeature C20 H28 N2 O8 2
?-Glutamyl-?-aminobutyraldehyde +1.1485 ?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=63.95, db=63.95, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ] ?-Glutamyl-?-aminobutyraldehyde +1.1485 + 216.1097 1.1485 63.95 C15700 (217.118, 7615.34)(234.1433, 14301.95)(235.1458, 2384.0)(236.1494, 6818.29) FindByMolecularFeature C9 H16 N2 O4 2
?-Glutamyl-?-aminopropiononitrile +1.3835 ?-Glutamyl-?-aminopropiononitrile [ C8 H13 N3 O3, overall=61.11, db=61.11, CAS ID=, KEGG ID=C06114, METLIN ID=63620 ] ?-Glutamyl-?-aminopropiononitrile +1.3835 + 199.0957 1.3835 61.11 C06114 (421.1845, 2876.79)(217.1294, 12208.08)(218.1358, 2341.24)(219.1345, 10898.08) FindByMolecularFeature C8 H13 N3 O3 2
?-Hexalactone +3.6315 ?-Hexalactone [ C6 H10 O2, overall=86.87, db=86.87, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone +3.6315 + 114.0681 3.6315 86.87 (115.0756, 1871.62)(132.1019, 22911.68)(133.1048, 1987.52) FindByMolecularFeature C6 H10 O2 2 HMDB00453
?-Hexalactone +5.6145 ?-Hexalactone [ C6 H10 O2, overall=39.49, db=39.49, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone +5.6145 + 114.0682 5.6145 39.49 (115.0755, 6326.49)(116.0717, 1667.23) FindByMolecularFeature C6 H10 O2 2 HMDB00453
?-hydroxy Farnesyl Phosphonic Acid ?-hydroxy Farnesyl Phosphonic Acid [ C15 H27 O4 P, overall=55.71, db=55.71, CAS ID=148796-53-6, METLIN ID=63021 ] 148796-53-6 ?-hydroxy Farnesyl Phosphonic Acid + 302.1638 7.651 55.71 (303.171, 6067.91)(304.1773, 2022.57) FindByMolecularFeature C15 H27 O4 P 2
?methasone valerate ?methasone valerate [ C27 H37 F O6, overall=73.23, db=73.23, CAS ID=2152-44-5, METLIN ID=3937 ] 2152-44-5 ?methasone valerate + 498.2415 1.6285 73.23 (499.2488, 14259.61)(500.2511, 3535.12)(501.2569, 1848.14) FindByMolecularFeature C27 H37 F O6 2
?methasone valerate -8.044001 ?methasone valerate [ C27 H37 F O6, overall=70.80, db=70.80, CAS ID=2152-44-5, METLIN ID=3937 ] 2152-44-5 ?methasone valerate -8.044001 - 536.2792 8.044001 70.8 (535.2719, 3923.96)(536.2755, 1517.63) FindByMolecularFeature C27 H37 F O6 2
?-Phenylcyclohexylglycolic acid ?-Phenylcyclohexylglycolic acid [ C14 H18 O3, overall=42.77, db=42.77, CAS ID=4335-77-7, METLIN ID=1688 ] 4335-77-7 ?-Phenylcyclohexylglycolic acid + 234.1264 3.125 42.77 (257.1159, 3238.79)(491.2466, 2009.0) FindByMolecularFeature C14 H18 O3 2
?-PHENYL-gamma-Aminobutyric Acid +1.3935001 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=47.16, db=47.16, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +1.3935001 + 179.0953 1.3935001 47.16 (381.1785, 1641.46)(180.1022, 11338.07)(197.1304, 3683.32)(376.2176, 1501.85) FindByMolecularFeature C10 H13 N O2 2
?-PHENYL-gamma-Aminobutyric Acid +2.1625 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=84.49, db=84.49, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +2.1625 + 179.095 2.1625 84.49 (180.1023, 11729.85)(181.1046, 1554.36) FindByMolecularFeature C10 H13 N O2 2
?-PHENYL-gamma-Aminobutyric Acid +2.2165 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.97, db=85.97, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +2.2165 + 179.0951 2.2165 85.97 (180.1024, 13650.04)(181.1052, 1412.75) FindByMolecularFeature C10 H13 N O2 2
?-PHENYL-gamma-Aminobutyric Acid +4.08 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=74.14, db=74.14, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +4.08 + 179.0953 4.08 74.14 (381.1833, 1225.44)(180.1025, 9184.17)(181.1027, 1433.25) FindByMolecularFeature C10 H13 N O2 2
?-PHENYL-gamma-Aminobutyric Acid +7.2644997 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=90.40, db=90.40, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +7.2644997 + 179.0951 7.2644997 90.4 (180.1024, 77672.02)(181.1073, 7815.87)(182.1148, 1340.14)(359.1966, 4207.26) FindByMolecularFeature C10 H13 N O2 2
1-(1-Oxopropyl)-1H-imidazole 1-(1-Oxopropyl)-1H-imidazole [ C6 H8 N2 O, overall=86.51, db=86.51, CAS ID=4122-52-5, KEGG ID=C03007, METLIN ID=65880 ] 4122-52-5 1-(1-Oxopropyl)-1H-imidazole - 124.0638 1.079 86.51 C03007 (123.0563, 1200.63)(169.062, 14016.41)(170.0655, 1295.1) FindByMolecularFeature C6 H8 N2 O 2
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, overall=72.58, db=72.58, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole + 204.0855 0.87399995 72.58 (205.093, 26664.06)(206.0943, 4127.87) FindByMolecularFeature C6 H9 N3 O4 2
1-(3-Aminopropyl)-4-aminobutanal +5.6875 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=56.82, db=56.82, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal +5.6875 + 166.1077 5.6875 56.82 (167.1159, 9959.0)(168.1168, 2337.17) FindByMolecularFeature C7 H16 N2 O 2 HMDB12135
1-(4'-Hydroxyphenyl)ethanol +3.465 1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=67.21, db=67.21, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ] 2380-91-8 1-(4'-Hydroxyphenyl)ethanol +3.465 + 138.0679 3.465 67.21 C13638 (139.0752, 9669.84)(140.073, 1327.99) FindByMolecularFeature C8 H10 O2 2
1-(5-Hydroxy-2-pyrimidinyl)piperazine 1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=46.15, db=46.15, CAS ID=55745-85-2, METLIN ID=1453 ] 55745-85-2 1-(5-Hydroxy-2-pyrimidinyl)piperazine + 180.1005 1.857 46.15 (203.0898, 10277.02)(181.1076, 5696.59) FindByMolecularFeature C8 H12 N4 O 2
1-(5-Hydroxy-2-pyrimidinyl)piperazine +1.9565 1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=84.02, db=84.02, CAS ID=55745-85-2, METLIN ID=1453 ] 55745-85-2 1-(5-Hydroxy-2-pyrimidinyl)piperazine +1.9565 + 180.1004 1.9565 84.02 (203.0897, 15977.8)(204.093, 1934.03)(181.1077, 9178.56)(198.1342, 3169.88) FindByMolecularFeature C8 H12 N4 O 2
1,1,2-Triphenylpropane 1,1,2-Triphenylpropane [ C21 H20, overall=80.19, db=80.19, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ] 94871-36-0 1,1,2-Triphenylpropane + 294.1381 8.558001 80.19 C14278 (295.1454, 8793.21)(296.15, 2378.09) FindByMolecularFeature C21 H20 2
1,1,2-Triphenylpropane +8.593 1,1,2-Triphenylpropane [ C21 H20, overall=82.19, db=82.19, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ] 94871-36-0 1,1,2-Triphenylpropane +8.593 + 294.1383 8.593 82.19 C14278 (295.1456, 9813.14)(296.1499, 2569.24) FindByMolecularFeature C21 H20 2
1,1-Diphenyl-2-(4-methoxyphenyl)propene 1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=75.19, db=75.19, KEGG ID=C15179, METLIN ID=70669 ] 1,1-Diphenyl-2-(4-methoxyphenyl)propene + 322.1357 4.9445 75.19 C15179 (323.143, 172032.75)(324.1459, 33788.56)(325.1444, 10495.04) FindByMolecularFeature C22 H20 O 2
1,1-Diphenyl-2-(4-methoxyphenyl)propene +5.644 1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=74.73, db=74.73, KEGG ID=C15179, METLIN ID=70669 ] 1,1-Diphenyl-2-(4-methoxyphenyl)propene +5.644 + 322.1356 5.644 74.73 C15179 (323.1428, 143736.44)(324.1459, 27220.29)(325.1444, 9177.91)(326.1519, 2126.52) FindByMolecularFeature C22 H20 O 2
1,2-Bis(chloromethoxy)ethane 1,2-Bis(chloromethoxy)ethane [ C4 H8 Cl2 O2, overall=57.13, db=57.13, CAS ID=13483-18-6, KEGG ID=C19348, METLIN ID=73053 ] 13483-18-6 1,2-Bis(chloromethoxy)ethane + 136.0077 0.836 57.13 C19348 (158.9968, 37434.52)(159.9998, 2129.52)(295.0098, 3172.02) FindByMolecularFeature C4 H8 Cl2 O2 2
1,2-Dihexanoyl-sn-glycerol 1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=98.39, db=98.39, CAS ID=30403-47-5, METLIN ID=45140 ] 30403-47-5 1,2-Dihexanoyl-sn-glycerol + 310.1761 5.1870003 98.39 (311.1834, 57364.9)(312.1863, 8984.99)(313.1886, 1770.2) FindByMolecularFeature C15 H28 O5 2
1,2-Dihexanoyl-sn-glycerol -5.1685 1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=98.45, db=98.45, CAS ID=30403-47-5, METLIN ID=45140 ] 30403-47-5 1,2-Dihexanoyl-sn-glycerol -5.1685 - 288.1931 5.1685 98.45 (575.378, 876.19)(287.1858, 65782.12)(288.189, 10695.06)(289.1916, 1539.64) FindByMolecularFeature C15 H28 O5 2
1,2-Dihydroxytacrine -4.8245 1,2-Dihydroxytacrine [ C13 H14 N2 O2, overall=84.74, db=84.74, CAS ID=146345-80-4, METLIN ID=2628 ] 146345-80-4 1,2-Dihydroxytacrine -4.8245 - 230.106 4.8245 84.74 (505.2094, 1601.39)(229.0987, 4574.08)(230.1015, 792.19) FindByMolecularFeature C13 H14 N2 O2 2
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=56.92, db=56.92, CAS ID=10461-27-5, METLIN ID=1573 ] 10461-27-5 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] + 258.1586 3.5865 56.92 (259.1659, 6106.75)(260.1665, 1804.3) FindByMolecularFeature C12 H19 N O4 2
1,3-Dimethyl-6,8-isoquinolinediol +7.1879997 1,3-Dimethyl-6,8-isoquinolinediol [ C11 H11 N O2, overall=77.47, db=77.47, KEGG ID=C12345, METLIN ID=69445 ] 1,3-Dimethyl-6,8-isoquinolinediol +7.1879997 + 189.0797 7.1879997 77.47 C12345 (212.0686, 1190.1)(190.0869, 12991.0)(191.0921, 1810.12) FindByMolecularFeature C11 H11 N O2 2
1,3-Diphenyltetramethyldisiloxane 1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=34.86, db=34.86, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ] 56-33-7 1,3-Diphenyltetramethyldisiloxane + 286.1177 3.1625 34.86 C14251 (309.1068, 1850.16)(287.1251, 6373.07)(288.1205, 1428.02)(289.1311, 1367.65) FindByMolecularFeature C16 H22 O Si2 2
1,3-Diphenyltetramethyldisiloxane +1.3995 1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=58.08, db=58.08, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ] 56-33-7 1,3-Diphenyltetramethyldisiloxane +1.3995 + 286.1183 1.3995 58.08 C14251 (287.1267, 3880.73)(304.151, 3678.08)(305.1514, 1655.5)(306.1547, 6780.33)(307.15, 2131.35)(308.1596, 2431.79) FindByMolecularFeature C16 H22 O Si2 2
1,4'-Bipiperidine-1'-carboxylic acid +2.174 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=67.89, db=67.89, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid +2.174 + 229.1797 2.174 67.89 C16836 (230.1869, 14553.96)(231.1894, 3477.54) FindByMolecularFeature C11 H20 N2 O2 2
1,5-Naphthalenediamine +1.3970001 1,5-Naphthalenediamine [ C10 H10 N2, overall=39.83, db=39.83, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ] 2243-62-1 1,5-Naphthalenediamine +1.3970001 + 158.0831 1.3970001 39.83 C19463 (181.0724, 2953.45)(339.1527, 2356.31)(317.173, 2264.59) FindByMolecularFeature C10 H10 N2 2
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.696 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=82.43, db=82.43, KEGG ID=C15089, METLIN ID=70582 ] 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.696 + 273.1007 2.696 82.43 C15089 (274.108, 26045.04)(275.1113, 5168.97) FindByMolecularFeature C15 H15 N O4 2
1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 +14.512501 1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 [ C31 H52 O5, overall=59.41, db=59.41, Lipid ID=LMST03020685, METLIN ID=42611 ] 1?,25-Dihydroxy-2-[3'-(methoxymethoxy)propylidene]-19-norvitamin D3 +14.512501 + 504.3838 14.512501 59.41 (505.3915, 4625.35)(506.3965, 1588.53) FindByMolecularFeature C31 H52 O5 2 LMST03020685
1?,25-dihydroxy-24-oxo-23-azavitamin D2 / 1?,25-dihydroxy-24-oxo-23-azaergocalciferol 1?,25-dihydroxy-24-oxo-23-azavitamin D2 / 1?,25-dihydroxy-24-oxo-23-azaergocalciferol [ C27 H43 N O4, overall=62.45, db=62.45, Lipid ID=LMST03010007, METLIN ID=41893 ] 1?,25-dihydroxy-24-oxo-23-azavitamin D2 / 1?,25-dihydroxy-24-oxo-23-azaergocalciferol + 445.319 7.251 62.45 (446.3262, 3592.69)(447.3284, 1635.88) FindByMolecularFeature C27 H43 N O4 2 LMST03010007
1002.401@3.4629998 1002.401@3.4629998 + 1002.401 3.4629998 (985.3985, 2174.15)(986.402, 1866.04)(1003.4081, 6004.02)(1004.4112, 2272.93)(1005.4149, 1137.03)(1020.4345, 5000.5)(1021.4369, 2318.97) FindByMolecularFeature 2
1008.2728@0.8895 1008.2728@0.8895 - 1008.2728 0.8895 (1007.2655, 3529.62)(1008.2614, 3271.17)(1009.26, 2436.37)(1067.2793, 787.19) FindByMolecularFeature 2
1011.2759@0.8895 1011.2759@0.8895 - 1011.2759 0.8895 (1010.2621, 3806.47)(1011.2643, 2369.99)(1012.2638, 2594.94) FindByMolecularFeature 2
1016.2621@0.891 1016.2621@0.891 - 1016.2621 0.891 (1015.2548, 3201.48)(1016.2517, 3346.87)(1017.2504, 2372.31) FindByMolecularFeature 2
1021.2631@0.89049995 1021.2631@0.89049995 - 1021.2631 0.89049995 (1020.2435, 3126.13)(1021.2459, 2103.24)(1022.2414, 3345.76) FindByMolecularFeature 2
1071.2369@0.889 1071.2369@0.889 - 1071.2369 0.889 (1070.2297, 2346.83)(1071.2223, 1857.81)(1072.2169, 2619.18) FindByMolecularFeature 2
1074.2166@0.89 1074.2166@0.89 - 1074.2166 0.89 (1073.2094, 2374.45)(1074.1996, 2538.06)(1075.21, 1548.49) FindByMolecularFeature 2
1077.2301@0.89100003 1077.2301@0.89100003 - 1077.2301 0.89100003 (1076.2228, 2158.47)(1077.231, 1148.75)(1078.2205, 1861.85)(1079.2301, 482.85)(1080.2203, 1545.83) FindByMolecularFeature 2
1082.424@3.739 1082.424@3.739 + 1082.424 3.739 (1083.432, 1748.47)(1084.4388, 1700.66) FindByMolecularFeature 2
1082.4257@3.866 1082.4257@3.866 + 1082.4257 3.866 (1083.4327, 3440.18)(1084.4355, 1998.29) FindByMolecularFeature 2
1082.9113@13.722 1082.9113@13.722 - 1082.9113 13.722 (1081.904, 8180.08)(1082.9067, 5520.68)(1083.9019, 2297.39) FindByMolecularFeature 2
1083.651@12.354 1083.651@12.354 + 1083.651 12.354 (1084.6583, 3067.35)(1085.6625, 2216.85) FindByMolecularFeature 2
1095.21@0.8905 1095.21@0.8905 - 1095.21 0.8905 (1094.2028, 1732.96)(1095.2072, 1924.54)(1096.2041, 2248.46) FindByMolecularFeature 2
1099.2173@0.89100003 1099.2173@0.89100003 - 1099.2173 0.89100003 (1098.2101, 2475.27)(1099.2142, 1671.28)(1100.2089, 2576.89)(1101.2019, 1497.21)(1102.2025, 2851.96) FindByMolecularFeature 2
10-amino-decanoic acid +4.4775 10-amino-decanoic acid [ C10 H21 N O2, overall=84.38, db=84.38, METLIN ID=35921 ] 10-amino-decanoic acid +4.4775 + 187.1579 4.4775 84.38 (188.1652, 10733.16)(189.1682, 1411.05) FindByMolecularFeature C10 H21 N O2 2
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.4280005 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=44.52, db=44.52, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.4280005 + 320.2005 7.4280005 44.52 C09685 (343.1923, 1640.07)(321.2051, 1396.36)(338.2316, 3256.71) FindByMolecularFeature C19 H28 O4 2
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.965 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=82.83, db=82.83, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +7.965 + 337.2258 7.965 82.83 C09685 (338.2331, 19247.97)(339.2359, 4526.12) FindByMolecularFeature C19 H28 O4 2
10-dodecynoic acid +9.254499 10-dodecynoic acid [ C12 H20 O2, overall=41.55, db=41.55, METLIN ID=35127 ] 10-dodecynoic acid +9.254499 + 196.1484 9.254499 41.55 (219.1382, 1667.69)(214.1813, 2615.59) FindByMolecularFeature C12 H20 O2 2
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=81.85, db=81.85, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid + 229.1684 4.178 81.85 (230.1757, 18998.58)(231.1779, 3153.43) FindByMolecularFeature C12 H20 O3 2 LMFA01030787
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +5.2815 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=78.62, db=78.62, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +5.2815 + 212.1418 5.2815 78.62 (213.1491, 12238.96)(214.1521, 2278.6) FindByMolecularFeature C12 H20 O3 2 LMFA01030787
10-keto stearic acid +10.017 10-keto stearic acid [ C18 H34 O3, overall=47.26, db=47.26, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid +10.017 + 298.2504 10.017 47.26 (299.2573, 1708.27)(316.2843, 4050.28) FindByMolecularFeature C18 H34 O3 2 LMFA01060066
10-oxo-nonadecanoic acid +13.325001 10-oxo-nonadecanoic acid [ C19 H36 O3, overall=46.33, db=46.33, Lipid ID=LMFA01060128, METLIN ID=74766 ] 10-oxo-nonadecanoic acid +13.325001 + 312.2652 13.325001 46.33 (335.2538, 2175.47)(313.2731, 2240.78) FindByMolecularFeature C19 H36 O3 2 LMFA01060128
10S,11R-epoxy-punaglandin 4 10S,11R-epoxy-punaglandin 4 [ C25 H35 Cl O9, overall=58.65, db=58.65, Lipid ID=LMFA03120040, METLIN ID=36423 ] 10S,11R-epoxy-punaglandin 4 - 560.2026 9.704 58.65 (559.1945, 2006.42)(560.1979, 1021.21) FindByMolecularFeature C25 H35 Cl O9 2 LMFA03120040
11,12-dihydroxy stearic acid +10.907499 11,12-dihydroxy stearic acid [ C18 H36 O4, overall=78.02, db=78.02, Lipid ID=LMFA01050093, METLIN ID=35470 ] 11,12-dihydroxy stearic acid +10.907499 + 316.2612 10.907499 78.02 (339.2505, 12787.93)(340.2525, 3142.05)(317.269, 1694.9)(334.2941, 2152.45) FindByMolecularFeature C18 H36 O4 2 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=54.77, db=54.77, Lipid ID=LMST03020327, METLIN ID=42261 ] 11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol + 486.2863 6.375 54.77 (487.2962, 3060.03)(488.3002, 1387.23)(504.3188, 2644.63) FindByMolecularFeature C28 H45 Cl O3 2 LMST03020327
1103.2015@0.8895 1103.2015@0.8895 - 1103.2015 0.8895 (1102.1975, 2643.51)(1103.1941, 1983.75)(1104.1984, 2257.58)(1105.1927, 1375.18)(1148.1945, 1821.11) FindByMolecularFeature 2
1107.2075@0.8885 1107.2075@0.8885 - 1107.2075 0.8885 (1106.2002, 2846.15)(1107.1979, 2231.1)(1108.1914, 2478.11) FindByMolecularFeature 2
1109.2051@0.889 1109.2051@0.889 - 1109.2051 0.889 (1108.207, 1971.19)(1109.1913, 1242.37)(1110.1946, 1820.48) FindByMolecularFeature 2
1113.1963@0.8895 1113.1963@0.8895 - 1113.1963 0.8895 (1112.189, 2481.39)(1113.1888, 1596.4)(1114.1881, 2240.82)(1115.19, 1714.47) FindByMolecularFeature 2
1124.082@1.385 1124.082@1.385 - 1124.082 1.385 (1123.0747, 2662.68)(1124.0781, 839.11) FindByMolecularFeature 2
1126.872@13.7335 1126.872@13.7335 + 1126.872 13.7335 (1127.8792, 4137.2)(1128.8805, 3128.13) FindByMolecularFeature 2
1127.6746@12.3375 1127.6746@12.3375 + 1127.6746 12.3375 (1128.6818, 2328.34)(1129.681, 1795.74) FindByMolecularFeature 2
1133.1843@0.8885 1133.1843@0.8885 - 1133.1843 0.8885 (1132.177, 2042.71)(1133.1733, 1501.71)(1134.1685, 1960.2)(1135.1678, 1471.38) FindByMolecularFeature 2
1136.0277@1.7060001 1136.0277@1.7060001 - 1136.0277 1.7060001 (1135.0204, 2380.58)(1136.0251, 833.03) FindByMolecularFeature 2
1140.724@10.59 1140.724@10.59 - 1140.724 10.59 (1139.717, 1548.48)(1140.7188, 1066.55) FindByMolecularFeature 2
1148.1942@0.8895 1148.1942@0.8895 - 1148.1942 0.8895 (1147.1869, 2215.96)(1148.1858, 2391.59)(1149.1929, 2052.35) FindByMolecularFeature 2
1149.1912@0.888 1149.1912@0.888 - 1149.1912 0.888 (1148.184, 3636.22)(1149.1982, 3325.67)(1150.1815, 2896.03) FindByMolecularFeature 2
1157.18@0.889 1157.18@0.889 - 1157.18 0.889 (1156.1727, 2031.42)(1157.165, 1853.25)(1158.1707, 2568.36)(1159.1815, 1598.34)(1160.1583, 2430.4) FindByMolecularFeature 2
1164.1641@0.889 1164.1641@0.889 - 1164.1641 0.889 (1163.1569, 2094.98)(1164.1562, 1993.69)(1165.1584, 2258.88) FindByMolecularFeature 2
1164.4532@3.3200002 1164.4532@3.3200002 - 1164.4532 3.3200002 (1163.446, 4692.62)(1164.45, 2306.63)(1165.4517, 944.79) FindByMolecularFeature 2
1173.1642@0.8905 1173.1642@0.8905 - 1173.1642 0.8905 (1172.157, 1790.21)(1173.1703, 1639.86)(1174.1588, 1946.9)(1175.1628, 1501.48) FindByMolecularFeature 2
1178.6503@5.9519997 1178.6503@5.9519997 - 1178.6503 5.9519997 (1177.6416, 1952.63)(1178.6437, 1131.54) FindByMolecularFeature 2
118.0118@0.8355 118.0118@0.8355 + 118.0118 0.8355 (101.0085, 20730.5)(102.0116, 4226.68)(119.0191, 1982.44) FindByMolecularFeature 2
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=61.40, db=61.40, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid + 345.2519 14.097 61.4 (328.2497, 1057.91)(346.2584, 3912.97)(347.2615, 1510.8) FindByMolecularFeature C18 H32 O5 2
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.606 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=59.45, db=59.45, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +10.606 + 345.2521 10.606 59.45 (346.2594, 5039.46)(347.2618, 2111.32) FindByMolecularFeature C18 H32 O5 2
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.7455 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=62.93, db=62.93, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +13.7455 + 345.2521 13.7455 62.93 (346.2592, 5966.49)(347.2619, 2174.24) FindByMolecularFeature C18 H32 O5 2
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +7.6549997 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=83.68, db=83.68, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +7.6549997 + 328.2251 7.6549997 83.68 (311.2218, 20131.12)(312.2255, 4496.89)(351.2148, 3906.65)(352.2195, 1476.32)(329.2325, 8737.1)(330.2371, 2083.71)(346.2591, 2848.68) FindByMolecularFeature C18 H32 O5 2
11S-hydroxy-hexadecanoic acid -12.6835 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=66.50, db=66.50, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid -12.6835 - 272.2344 12.6835 66.5 (271.2275, 3446.58)(272.2311, 1048.48)(253.2165, 2763.58) FindByMolecularFeature C16 H32 O3 2
1202.0388@2.1685 1202.0388@2.1685 - 1202.0388 2.1685 (1201.0315, 2870.17)(1202.0352, 1086.98) FindByMolecularFeature 2
1202.6016@6.9005003 1202.6016@6.9005003 - 1202.6016 6.9005003 (1201.5944, 3875.37)(1202.5967, 2665.92)(1203.6074, 2658.94)(1204.6106, 1138.9)(1205.6177, 1017.12) FindByMolecularFeature 2
1204.6127@6.9405003 1204.6127@6.9405003 - 1204.6127 6.9405003 (1203.6101, 1831.85)(1204.6125, 1563.05)(1205.6232, 3120.76)(1206.6288, 2143.08)(1207.6334, 1871.31) FindByMolecularFeature 2
1211.6649@9.228001 1211.6649@9.228001 + 1211.6649 9.228001 (1212.6721, 9887.0)(1213.6831, 10244.68)(1214.6869, 6040.91) FindByMolecularFeature 2
1234.5396@6.9674997 1234.5396@6.9674997 + 1234.5396 6.9674997 (1257.5306, 3940.54)(1258.5312, 3405.06)(1259.5396, 4595.63)(1235.5461, 10337.62)(1236.5505, 8549.17)(1237.5592, 9690.4) FindByMolecularFeature 2
1234.54@6.899 1234.54@6.899 - 1234.54 6.899 (1233.5327, 4474.88)(1234.5371, 3516.07) FindByMolecularFeature 2
1236.5563@6.9230003 1236.5563@6.9230003 - 1236.5563 6.9230003 (1235.549, 2778.15)(1236.5518, 1787.04)(1237.5632, 3525.35)(1238.566, 2774.74)(1239.5742, 2561.28) FindByMolecularFeature 2
1238.5728@6.933 1238.5728@6.933 - 1238.5728 6.933 (1237.5654, 1388.09)(1238.5673, 1125.82)(1239.5782, 1472.91)(1240.5804, 767.85)(1241.5875, 896.33) FindByMolecularFeature 2
1240.591@6.9545 1240.591@6.9545 + 1240.591 6.9545 (1263.563, 1449.68)(1241.5981, 3346.44)(1242.6034, 3689.21) FindByMolecularFeature 2
1241.5837@9.2215 1241.5837@9.2215 + 1241.5837 9.2215 (1264.574, 1904.25)(1265.5698, 1243.84)(1242.5846, 2921.35)(1243.5826, 1954.79) FindByMolecularFeature 2
1242.59@9.186 1242.59@9.186 + 1242.59 9.186 (1243.5973, 8354.57)(1244.6024, 4820.13) FindByMolecularFeature 2
1242.5914@9.2635 1242.5914@9.2635 + 1242.5914 9.2635 (1265.577, 1315.64)(1243.5991, 8574.08)(1244.6011, 5626.78)(1245.6041, 4662.45) FindByMolecularFeature 2
1256.5212@6.9014997 1256.5212@6.9014997 - 1256.5212 6.9014997 (1255.514, 3468.27)(1256.5172, 3154.42)(1257.5289, 3339.65) FindByMolecularFeature 2
1258.5385@6.9325 1258.5385@6.9325 - 1258.5385 6.9325 (1257.5312, 4448.19)(1258.5334, 3270.32)(1259.5408, 4154.37)(1260.547, 2460.09)(1261.5509, 1794.61)(1262.5623, 672.21) FindByMolecularFeature 2
1260.5507@6.934 1260.5507@6.934 - 1260.5507 6.934 (1259.5435, 988.29)(1260.5502, 940.38)(1261.5577, 1478.01)(1262.5677, 864.34)(1263.5695, 938.76) FindByMolecularFeature 2
1268.825@7.7615004 1268.825@7.7615004 - 1268.825 7.7615004 (1267.8176, 3988.3)(1268.8215, 3857.66)(1269.825, 1617.34) FindByMolecularFeature 2
127.0694@1.47 127.0694@1.47 + 127.0694 1.47 (150.0587, 9152.24)(128.0763, 2549.01)(272.1683, 4960.65) FindByMolecularFeature 2
1278.7826@7.7625 1278.7826@7.7625 - 1278.7826 7.7625 (1277.7753, 4497.03)(1278.7773, 4050.0)(1279.7789, 2260.31)(1280.7827, 754.59) FindByMolecularFeature 2
1285.0775@0.9 1285.0775@0.9 + 1285.0775 0.9 (1308.0667, 8201.53)(1303.1115, 4833.2)(1304.0853, 5116.75)(1305.1107, 5409.94) FindByMolecularFeature 2
1288.757@10.5915 1288.757@10.5915 - 1288.757 10.5915 (1287.7498, 971.85)(1288.7484, 781.75)(1289.7509, 1193.76)(1290.7529, 820.0) FindByMolecularFeature 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=46.14, db=46.14, CAS ID=, METLIN ID=44255 ] 12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol + 134.0724 1.402 46.14 (152.1069, 7005.66)(269.1506, 8082.21) FindByMolecularFeature C16 H22 O2 2
13(S)-HODE methyl ester 13(S)-HODE methyl ester [ C19 H34 O3, overall=47.46, db=47.46, CAS ID=109837-85-6, METLIN ID=45152 ] 109837-85-6 13(S)-HODE methyl ester + 310.2524 12.169 47.46 (333.2398, 2156.52)(311.2577, 1861.39) FindByMolecularFeature C19 H34 O3 2
1300.7627@7.761 1300.7627@7.761 - 1300.7627 7.761 (1299.7559, 2145.09)(1300.7607, 1678.56)(1301.7609, 943.43)(1345.7599, 898.19)(1346.7648, 822.59)(1347.764, 743.69) FindByMolecularFeature 2
1310.7281@6.1289997 1310.7281@6.1289997 - 1310.7281 6.1289997 (1309.721, 1742.39)(1310.7272, 1058.2) FindByMolecularFeature 2
1336.7422@7.7625 1336.7422@7.7625 - 1336.7422 7.7625 (1335.7349, 1724.13)(1336.739, 1493.15)(1337.74, 1317.31) FindByMolecularFeature 2
1384.547@3.533 1384.547@3.533 - 1384.547 3.533 (1383.5397, 2170.45)(1384.5435, 1520.4)(1385.5483, 689.23) FindByMolecularFeature 2
1393.2512@7.454 1393.2512@7.454 - 1393.2512 7.454 (1392.244, 1691.85)(1393.2484, 1086.93) FindByMolecularFeature 2
1398.7811@6.3285 1398.7811@6.3285 - 1398.7811 6.3285 (1397.7739, 2814.11)(1398.7777, 1875.13)(1399.7802, 828.73) FindByMolecularFeature 2
13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one 13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one [ C21 H24 O3, overall=47.45, db=47.45, CAS ID=51102-20-6, METLIN ID=3091 ] 51102-20-6 13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one + 324.1724 1.398 47.45 (307.1696, 2196.94)(325.1775, 1951.16)(342.2066, 2585.98) FindByMolecularFeature C21 H24 O3 2
13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One +4.375 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One [ C16 H20 O, overall=78.51, db=78.51, CAS ID=, METLIN ID=43709 ] 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One +4.375 + 250.1324 4.375 78.51 (251.1396, 26281.31)(252.1436, 5703.49) FindByMolecularFeature C16 H20 O 2
13Z-octadecenoic acid 13Z-octadecenoic acid [ C18 H34 O2, overall=85.31, db=85.31, Lipid ID=LMFA01030290, METLIN ID=34954 ] 13Z-octadecenoic acid + 282.2564 12.188999 85.31 (265.2536, 4366.89)(283.2637, 32234.61)(284.267, 6195.11) FindByMolecularFeature C18 H34 O2 2 LMFA01030290
13Z-octadecenoic acid -13.473 13Z-octadecenoic acid [ C18 H34 O2, overall=73.65, db=73.65, Lipid ID=LMFA01030290, METLIN ID=34954 ] 13Z-octadecenoic acid -13.473 - 282.2548 13.473 73.65 (281.248, 2193.59)(282.2518, 614.57)(327.2513, 767.68) FindByMolecularFeature C18 H34 O2 2 LMFA01030290
1400W 1400W [ C10 H15 N3, overall=47.63, db=47.63, CAS ID=214358-33-5, METLIN ID=62976 ] 214358-33-5 1400W - 237.1479 9.5655 47.63 (236.1406, 2337.62)(237.1462, 1068.86) FindByMolecularFeature C10 H15 N3 2
141.9319@0.872 141.9319@0.872 + 141.9319 0.872 (164.921, 6189.94)(142.9395, 3979.3) FindByMolecularFeature 2
146.949@0.829 146.949@0.829 - 146.949 0.829 (145.9417, 12633.68)(146.9391, 4994.9) FindByMolecularFeature 2
1486.8344@6.425 1486.8344@6.425 - 1486.8344 6.425 (1485.8243, 1250.19)(1486.8282, 1125.68) FindByMolecularFeature 2
15(R)-17-phenyl trinor PGF2? isopropyl ester +7.2580004 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=63.30, db=63.30, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester +7.2580004 + 430.2693 7.2580004 63.3 (453.2599, 1179.87)(431.2765, 9985.96)(432.2796, 3176.56) FindByMolecularFeature C26 H38 O5 2
15(R)-17-phenyl trinor PGF2? isopropyl ester +9.071501 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=88.50, db=88.50, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester +9.071501 + 430.2696 9.071501 88.5 (453.2603, 1190.52)(431.2769, 34090.11)(432.2803, 9888.4)(433.2839, 2005.15) FindByMolecularFeature C26 H38 O5 2
15(R)-17-phenyl trinor PGF2? isopropyl ester -13.1105 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=73.41, db=73.41, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester -13.1105 - 430.2733 13.1105 73.41 (429.2661, 3007.83)(430.2677, 965.56) FindByMolecularFeature C26 H38 O5 2
15-deoxy-?-12,14-PGJ2-d4 15-deoxy-?-12,14-PGJ2-d4 [ C20 H24 D4 O3, overall=57.99, db=57.99, Lipid ID=LMFA03010177, METLIN ID=36224 ] 15-deoxy-?-12,14-PGJ2-d4 + 337.2581 10.016 57.99 (338.2654, 5588.64)(339.2556, 1893.74) FindByMolecularFeature C20 H24 D4 O3 2 LMFA03010177
15-HETE-G +12.089001 15-HETE-G [ C23 H38 O5, overall=70.61, db=70.61, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G +12.089001 + 394.2697 12.089001 70.61 (395.277, 31517.22)(396.281, 6664.59) FindByMolecularFeature C23 H38 O5 2 LMGL01010030
15-Lipoxygenase Inhibitor 1 15-Lipoxygenase Inhibitor 1 [ C16 H19 N5 S, overall=90.15, db=90.15, CAS ID=928853-86-5, METLIN ID=45267 ] 928853-86-5 15-Lipoxygenase Inhibitor 1 + 313.1353 4.813 90.15 (314.1425, 19493.65)(315.146, 4286.15)(316.148, 1351.44) FindByMolecularFeature C16 H19 N5 S 2
15-oxo-hexadecanoic acid -11.871 15-oxo-hexadecanoic acid [ C16 H30 O3, overall=62.10, db=62.10, Lipid ID=LMFA01060105, METLIN ID=74743 ] 15-oxo-hexadecanoic acid -11.871 - 270.219 11.871 62.1 (269.2118, 2334.92)(270.2149, 794.27) FindByMolecularFeature C16 H30 O3 2 LMFA01060105
15-oxo-hexadecanoic acid -12.2005005 15-oxo-hexadecanoic acid [ C16 H30 O3, overall=59.95, db=59.95, Lipid ID=LMFA01060105, METLIN ID=74743 ] 15-oxo-hexadecanoic acid -12.2005005 - 270.219 12.2005005 59.95 (269.2115, 2251.51)(270.2144, 769.92) FindByMolecularFeature C16 H30 O3 2 LMFA01060105
16alpha,17alpha-Dihydroxyprogesterone acetophenide 16alpha,17alpha-Dihydroxyprogesterone acetophenide [ C29 H36 O4, overall=47.27, db=47.27, CAS ID=1179-87-9, KEGG ID=C14674, METLIN ID=70251 ] 1179-87-9 16alpha,17alpha-Dihydroxyprogesterone acetophenide + 448.2608 6.7645 47.27 C14674 (466.2948, 12095.42)(914.5542, 3264.11)(915.5556, 1540.96) FindByMolecularFeature C29 H36 O4 2
16-Hydroxy-4-carboxyretinoic acid 16-Hydroxy-4-carboxyretinoic acid [ C20 H24 O5, overall=45.97, db=45.97, CAS ID=99665-36-8, METLIN ID=2286 ] 99665-36-8 16-Hydroxy-4-carboxyretinoic acid + 344.1598 0.945 45.97 (345.1674, 7040.56)(346.1668, 2520.38)(347.1761, 3524.81)(362.1926, 3501.46) FindByMolecularFeature C20 H24 O5 2
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione +11.6625 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione [ C21 H27 F O4, overall=69.56, db=69.56, 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 +11.6625 + 384.1726 11.6625 69.56 C15309 (385.1798, 5250.89)(386.185, 1457.87) FindByMolecularFeature C21 H27 F O4 2
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol [ C22 H32 N2 O, overall=76.58, db=76.58, KEGG ID=C15197, METLIN ID=70685 ] 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol + 362.2321 7.2644997 76.58 C15197 (363.2394, 5486.31)(364.2432, 1599.61) FindByMolecularFeature C22 H32 N2 O 2
17-hydroxyandrostane-3-glucuronide 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=57.43, db=57.43, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide - 514.2764 10.587999 57.43 C03033 (513.2687, 2430.35)(514.2728, 605.13)(515.2718, 919.79) FindByMolecularFeature C25 H40 O8 2 HMDB10359
18-hydroxy-9R,10S-epoxy-stearic acid +10.13 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=56.76, db=56.76, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +10.13 + 314.2483 10.13 56.76 (297.2431, 2495.22)(315.2564, 5133.36)(316.2583, 1174.02) FindByMolecularFeature C18 H34 O4 2 LMFA02000003
18-hydroxy-9R,10S-epoxy-stearic acid +10.4345 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=83.48, db=83.48, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +10.4345 + 331.2721 10.4345 83.48 (332.2794, 19793.39)(333.2828, 4544.79) FindByMolecularFeature C18 H34 O4 2 LMFA02000003
18-hydroxy-9R,10S-epoxy-stearic acid +10.621 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=84.81, db=84.81, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +10.621 + 314.2458 10.621 84.81 (337.2351, 27005.56)(338.2392, 5352.33)(332.2797, 17705.34)(333.283, 4684.91) FindByMolecularFeature C18 H34 O4 2 LMFA02000003
18-hydroxy-9R,10S-epoxy-stearic acid +13.7345 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=57.48, db=57.48, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +13.7345 + 331.2727 13.7345 57.48 (332.28, 3962.82)(333.285, 1461.1) FindByMolecularFeature C18 H34 O4 2 LMFA02000003
196.8181@0.949 196.8181@0.949 - 196.8181 0.949 (195.8104, 30842.82)(196.8108, 1066.96)(197.8073, 37413.28)(198.8082, 878.4)(199.8044, 18574.44) FindByMolecularFeature 2
19-hydroxy-Resolvin E1 -7.1795 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=72.71, db=72.71, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 -7.1795 - 366.2027 7.1795 72.71 (365.1954, 11379.24)(366.1992, 3080.48) FindByMolecularFeature C20 H30 O6 2 LMFA03070045
1a,1b-dihomo-PGJ2 1a,1b-dihomo-PGJ2 [ C22 H34 O4, overall=21.85, db=21.85, Lipid ID=LMFA03010158, METLIN ID=36207 ] 1a,1b-dihomo-PGJ2 + 362.2441 13.552 21.85 (385.232, 2975.82)(363.2524, 3285.39)(364.2681, 1839.93) FindByMolecularFeature C22 H34 O4 2 LMFA03010158
1-Aminocyclohexanecarboxylic acid 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=86.55, db=86.55, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid + 143.0949 3.8375 86.55 (144.1021, 33288.95)(145.1051, 3288.18) FindByMolecularFeature C7 H13 N O2 2 HMDB02279
1-Aminocyclopropane-1-carboxylic acid 1-Aminocyclopropane-1-carboxylic acid [ C4 H7 N O2, overall=86.06, db=86.06, CAS ID=22059-21-8, KEGG ID=C01234, METLIN ID=6029, HMP ID=HMDB01135 ] 22059-21-8 1-Aminocyclopropane-1-carboxylic acid + 101.0475 0.95 86.06 C01234 (84.0442, 9263.08)(102.0545, 31014.91)(103.0581, 1193.88) FindByMolecularFeature C4 H7 N O2 2 HMDB01135
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=48.02, db=48.02, CAS ID=, KEGG ID=C01298, METLIN ID=64557 ] 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol + 237.1449 3.8105001 48.02 C01298 (220.1413, 1130.2)(238.1522, 5937.22)(239.1474, 2186.04) FindByMolecularFeature C7 H16 N4 O4 2
1-Epideacetylbowdensine 1-Epideacetylbowdensine [ C19 H23 N O6, overall=75.82, db=75.82, KEGG ID=C12169, METLIN ID=69339 ] 1-Epideacetylbowdensine + 378.1794 3.885 75.82 C12169 (379.1867, 6436.39)(380.1886, 1772.2) FindByMolecularFeature C19 H23 N O6 2
1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate [ C7 H16 N3 O8 P, overall=64.54, db=64.54, CAS ID=, KEGG ID=C01294, METLIN ID=64554 ] 1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate + 318.0932 1.3405 64.54 C01294 (301.0901, 3358.02)(319.1007, 5214.97)(320.1024, 1060.53) FindByMolecularFeature C7 H16 N3 O8 P 2
1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide 1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide [ C19 H22 N2 O3, overall=77.48, db=77.48, CAS ID=168560-03-0, METLIN ID=2355 ] 168560-03-0 1H-Indole-3-carboxylic acid, octahydro-3-hydroxy-2,6-methano-2H-quinolizin-8-yl ester, N-oxide + 348.1445 0.9425 77.48 (349.1518, 17759.04)(350.158, 3272.08) FindByMolecularFeature C19 H22 N2 O3 2
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone [ C16 H17 N O2, overall=50.01, db=50.01, KEGG ID=C14901, METLIN ID=70403 ] 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone + 255.1223 1.392 50.01 C14901 (256.131, 11794.15)(257.1405, 5198.4)(273.1554, 10929.49) FindByMolecularFeature C16 H17 N O2 2
1-Methylhypoxanthine 1-Methylhypoxanthine [ C6 H6 N4 O, overall=61.41, db=61.41, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine + 150.0543 3.3365 61.41 (151.0616, 21187.4)(152.0678, 3370.77) FindByMolecularFeature C6 H6 N4 O 2
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide [ C25 H34 N4 O8, overall=54.38, db=54.38, CAS ID=, METLIN ID=3146 ] 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide - 518.2378 10.5975 54.38 (517.2305, 1807.67)(518.2324, 727.48)(519.2284, 818.01) FindByMolecularFeature C25 H34 N4 O8 2
1-Methyluric acid -2.9015 1-Methyluric acid [ C6 H6 N4 O3, overall=47.52, db=47.52, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ] 708-79-2 1-Methyluric acid -2.9015 - 182.0439 2.9015 47.52 C16359 (181.0366, 3874.87)(182.0454, 873.41) FindByMolecularFeature C6 H6 N4 O3 2 HMDB03099
1-Naphthylmethanol glucuronide 1-Naphthylmethanol glucuronide [ C17 H18 O7, overall=73.21, db=73.21, CAS ID=99473-19-5, METLIN ID=2761 ] 99473-19-5 1-Naphthylmethanol glucuronide - 380.1094 4.0175 73.21 (379.1021, 4969.39)(380.1063, 1236.1) FindByMolecularFeature C17 H18 O7 2
1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.375 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=44.90, db=44.90, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene +4.375 + 207.054 4.375 44.9 C14801 (230.0434, 3276.25)(208.0612, 12841.83) FindByMolecularFeature C10 H9 N O4 2
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.0945001 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, overall=92.05, db=92.05, KEGG ID=C19784, METLIN ID=73358 ] 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.0945001 + 383.1424 1.0945001 92.05 C19784 (406.1315, 26336.04)(407.1355, 3739.25)(408.1426, 1516.26)(384.1506, 3799.19) FindByMolecularFeature C14 H25 N O11 2
1-O-Feruloyl-?-D-glucose -3.416 1-O-Feruloyl-?-D-glucose [ C16 H20 O9, overall=68.62, db=68.62, CAS ID=, KEGG ID=C17759, METLIN ID=64481 ] 1-O-Feruloyl-?-D-glucose -3.416 - 416.1313 3.416 68.62 C17759 (415.124, 3703.85)(416.1276, 1107.78) FindByMolecularFeature C16 H20 O9 2
1-Phenylbiguanide +1.348 1-Phenylbiguanide [ C8 H11 N5, overall=51.81, db=51.81, CAS ID=102-02-3, METLIN ID=44226 ] 102-02-3 1-Phenylbiguanide +1.348 + 160.0741 1.348 51.81 (161.0823, 6095.56)(178.1071, 7335.36)(179.1176, 2048.1)(338.1802, 1845.84) FindByMolecularFeature C8 H11 N5 2
2 -(Butylamido)-4-hydroxybutanoic acid +3.6035 2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=83.19, db=83.19, KEGG ID=C11843, METLIN ID=69240 ] 2 -(Butylamido)-4-hydroxybutanoic acid +3.6035 + 189.1017 3.6035 83.19 C11843 (212.0928, 7133.75)(190.1082, 18410.57)(191.1112, 2035.75) FindByMolecularFeature C8 H15 N O4 2
2-(Acetamidomethylene)succinate -1.3665 2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=82.73, db=82.73, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ] 2-(Acetamidomethylene)succinate -1.3665 - 187.0482 1.3665 82.73 C01215 (186.0409, 8649.46)(187.0448, 977.43)(246.0632, 2593.61) FindByMolecularFeature C7 H9 N O5 2
2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol [ C14 H23 N O10, overall=77.36, db=77.36, CAS ID=868264-13-5, METLIN ID=58114, HMP ID=HMDB02282 ] 868264-13-5 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol - 365.1312 1.384 77.36 (364.124, 9069.31)(365.1275, 1852.07) FindByMolecularFeature C14 H23 N O10 2 HMDB02282
2-(ethylamino)-4'-hydroxy-Propiophenone 2-(ethylamino)-4'-hydroxy-Propiophenone [ C11 H15 N O2, overall=65.26, db=65.26, CAS ID=18300-92-0, METLIN ID=2019 ] 18300-92-0 2-(ethylamino)-4'-hydroxy-Propiophenone + 210.1372 4.118 65.26 (211.1445, 10371.81)(212.1463, 2518.27) FindByMolecularFeature C11 H15 N O2 2
2-(ethylamino)-4'-hydroxy-Propiophenone +1.2065 2-(ethylamino)-4'-hydroxy-Propiophenone [ C11 H15 N O2, overall=77.81, db=77.81, CAS ID=18300-92-0, METLIN ID=2019 ] 18300-92-0 2-(ethylamino)-4'-hydroxy-Propiophenone +1.2065 + 215.0915 1.2065 77.81 (216.0987, 42826.35)(217.1039, 3911.53) FindByMolecularFeature C11 H15 N O2 2
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate [ C8 H11 N O6, overall=38.97, db=38.97, CAS ID=, KEGG ID=C04690, METLIN ID=63868 ] 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate - 217.0598 1.385 38.97 C04690 (216.0528, 4495.79)(276.0731, 3664.54) FindByMolecularFeature C8 H11 N O6 2
2-(N-morpholino)ethanesulfonic acid 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=71.10, db=71.10, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid - 241.0621 1.2509999 71.1 (240.0548, 8593.89)(241.0579, 1237.6) FindByMolecularFeature C6 H13 N O4 S 2
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=74.85, db=74.85, KEGG ID=C15061, METLIN ID=70555 ] 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate + 444.2285 8.440001 74.85 C15061 (445.2358, 5219.37)(446.2386, 1818.39) FindByMolecularFeature C27 H34 O4 2
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.4035 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=81.46, db=81.46, KEGG ID=C15050, METLIN ID=70544 ] 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate -10.4035 - 380.1619 10.4035 81.46 C15050 (379.1547, 3054.18)(380.1588, 821.55) FindByMolecularFeature C23 H24 O5 2
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.264 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=91.87, db=91.87, CAS ID=, METLIN ID=44018 ] 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -7.264 - 552.3102 7.264 91.87 (551.3029, 10601.14)(552.3065, 3821.42)(553.3065, 1188.36) FindByMolecularFeature C33 H44 O7 2
2,3-Dihydroisogedunin -10.000999 2,3-Dihydroisogedunin [ C28 H36 O7, overall=73.34, db=73.34, CAS ID=, METLIN ID=44041 ] 2,3-Dihydroisogedunin -10.000999 - 484.2473 10.000999 73.34 (483.24, 4092.22)(484.2425, 1425.46) FindByMolecularFeature C28 H36 O7 2
2,3-dihydroxy-3-methylbutyric acid +3.0215 2,3-dihydroxy-3-methylbutyric acid [ C5 H10 O4, overall=47.54, db=47.54, CAS ID=19451-56-0, KEGG ID=C04272, METLIN ID=3257 ] 19451-56-0 2,3-dihydroxy-3-methylbutyric acid +3.0215 + 134.0583 3.0215 47.54 C04272 (117.0574, 1343.04)(157.0474, 2960.47)(135.0653, 4591.68)(152.0927, 3682.9) FindByMolecularFeature C5 H10 O4 2
2,3-Dihydroxynaphthalene 2,3-Dihydroxynaphthalene [ C10 H8 O2, overall=83.60, db=83.60, CAS ID=92-44-4, KEGG ID=C16213, METLIN ID=71154 ] 92-44-4 2,3-Dihydroxynaphthalene + 177.0795 1.3255 83.6 C16213 (178.0868, 31175.37)(179.0901, 4386.77) FindByMolecularFeature C10 H8 O2 2
2,3-dinor Thromboxane B1 -8.0655 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=80.03, db=80.03, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 -8.0655 - 344.2189 8.0655 80.03 (343.2116, 10175.54)(344.2145, 2190.69) FindByMolecularFeature C18 H32 O6 2
2,3-dinor, 6-keto-PGF1? +13.738501 2,3-dinor, 6-keto-PGF1? [ C18 H30 O6, overall=59.56, db=59.56, Lipid ID=LMFA03010089, METLIN ID=36156 ] 2,3-dinor, 6-keto-PGF1? +13.738501 + 359.2304 13.738501 59.56 (342.2257, 1706.99)(360.238, 3156.16)(361.2407, 1403.13) FindByMolecularFeature C18 H30 O6 2 LMFA03010089
2,4,2',4'-Tetrahydroxychalcone 2,4,2',4'-Tetrahydroxychalcone [ C15 H12 O5, overall=15.57, db=15.57, Lipid ID=LMPK12120128, METLIN ID=51932 ] 2,4,2',4'-Tetrahydroxychalcone - 272.0653 1.2235 15.57 (271.0579, 1530.3)(331.0786, 3151.47)(317.0672, 959.16) FindByMolecularFeature C15 H12 O5 2 LMPK12120128
2,4,5-Trihydroxytoluene 2,4,5-Trihydroxytoluene [ C7 H8 O3, overall=36.57, db=36.57, CAS ID=1124-09-0, KEGG ID=C18317, METLIN ID=72152 ] 1124-09-0 2,4,5-Trihydroxytoluene + 140.0487 3.668 36.57 C18317 (141.057, 1371.42)(158.0826, 3768.13)(298.1311, 1846.82)(281.1087, 2166.88) FindByMolecularFeature C7 H8 O3 2
2,4,6,8,10-dodecapentaenal 2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=55.13, db=55.13, METLIN ID=36593 ] 2,4,6,8,10-dodecapentaenal + 214.0968 3.3595 55.13 (197.0922, 5214.3)(198.0981, 1316.12)(451.1837, 2405.76)(215.1044, 1909.81)(429.2002, 2932.74)(430.196, 1184.32) FindByMolecularFeature C12 H14 O 2
2,4,6,8,10-dodecapentaenal +3.288 2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=77.48, db=77.48, METLIN ID=36593 ] 2,4,6,8,10-dodecapentaenal +3.288 + 196.0853 3.288 77.48 (197.0926, 19019.22)(198.0977, 2996.27) FindByMolecularFeature C12 H14 O 2
2,4,6-Trimethylacetophenone imine 2,4,6-Trimethylacetophenone imine [ C11 H15 N, overall=84.46, db=84.46, CAS ID=20173-89-1, METLIN ID=517 ] 20173-89-1 2,4,6-Trimethylacetophenone imine + 183.1017 3.0960002 84.46 (184.109, 25550.11)(185.1123, 2701.93) FindByMolecularFeature C11 H15 N 2
2,4,6-Trimethylacetophenone imine +1.3295 2,4,6-Trimethylacetophenone imine [ C11 H15 N, overall=75.03, db=75.03, CAS ID=20173-89-1, METLIN ID=517 ] 20173-89-1 2,4,6-Trimethylacetophenone imine +1.3295 + 161.1226 1.3295 75.03 (184.1094, 1339.49)(162.1289, 13777.94)(163.1327, 1173.14) FindByMolecularFeature C11 H15 N 2
2,4-Diamino-6,7-dimethoxyquinazoline +1.6275 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=34.89, db=34.89, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +1.6275 + 203.0688 1.6275 34.89 (221.1015, 5323.1)(424.1742, 3814.17) FindByMolecularFeature C10 H12 N4 O2 2
2,4-Diamino-6,7-dimethoxyquinazoline +4.067 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=43.70, db=43.70, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +4.067 + 220.0962 4.067 43.7 (243.0843, 2588.42)(238.128, 1790.89) FindByMolecularFeature C10 H12 N4 O2 2
2,4-Diamino-6,7-dimethoxyquinazoline -1.3870001 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=72.13, db=72.13, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline -1.3870001 - 220.0941 1.3870001 72.13 (219.0875, 2448.79)(279.1079, 12266.52)(280.1115, 1878.89) FindByMolecularFeature C10 H12 N4 O2 2
2,5,6-Trihydroxy-5,6-dihydroquinoline 2,5,6-Trihydroxy-5,6-dihydroquinoline [ C9 H9 N O3, overall=39.12, db=39.12, KEGG ID=C06339, METLIN ID=66377 ] 2,5,6-Trihydroxy-5,6-dihydroquinoline + 179.0594 1.629 39.12 C06339 (180.0663, 2525.47)(197.0934, 3928.42) FindByMolecularFeature C9 H9 N O3 2
2,5-Xylidine 2,5-Xylidine [ C8 H11 N, overall=85.99, db=85.99, CAS ID=95-78-3, KEGG ID=C18993, METLIN ID=72749 ] 95-78-3 2,5-Xylidine + 138.1157 4.5415 85.99 C18993 (139.1229, 8719.41)(140.1255, 1028.01) FindByMolecularFeature C8 H11 N 2
2,6-Diamino-7-hydroxy-azelaic acid 2,6-Diamino-7-hydroxy-azelaic acid [ C9 H18 N2 O5, overall=46.32, db=46.32, KEGG ID=C12025, METLIN ID=69262 ] 2,6-Diamino-7-hydroxy-azelaic acid + 234.1233 1.1265 46.32 C12025 (257.1137, 4528.0)(235.1294, 5657.2) FindByMolecularFeature C9 H18 N2 O5 2
2,6-Dibromophenol 2,6-Dibromophenol [ C6 H4 Br2 O, overall=40.50, db=40.50, CAS ID=608-33-3, KEGG ID=C16247, METLIN ID=71160 ] 608-33-3 2,6-Dibromophenol + 227.8811 0.8895 40.5 C16247 (250.8688, 10096.69)(478.7554, 6956.35) FindByMolecularFeature C6 H4 Br2 O 2
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=80.58, db=80.58, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid + 404.2564 7.9455 80.58 (405.2637, 7141.02)(406.2666, 2064.78)(422.2898, 1503.33) FindByMolecularFeature C24 H36 O5 2
2-[(2-methylphenyl)phenylmethoxy]-Ethanol 2-[(2-methylphenyl)phenylmethoxy]-Ethanol [ C16 H18 O2, overall=85.58, db=85.58, CAS ID=216581-61-2, METLIN ID=1667 ] 216581-61-2 2-[(2-methylphenyl)phenylmethoxy]-Ethanol - 242.1303 6.135 85.58 (241.123, 5294.3)(242.1271, 946.43) FindByMolecularFeature C16 H18 O2 2
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +0.9375 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol [ C21 H25 F3 O2, overall=57.94, db=57.94, KEGG ID=C15340, METLIN ID=70813 ] 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +0.9375 + 388.1587 0.9375 57.94 C15340 (389.1669, 12366.98)(390.1754, 2517.6)(391.1746, 1741.93) FindByMolecularFeature C21 H25 F3 O2 2
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +4.4110003 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol [ C21 H25 F3 O2, overall=54.42, db=54.42, KEGG ID=C15340, METLIN ID=70813 ] 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol +4.4110003 + 366.1792 4.4110003 54.42 C15340 (349.1757, 6128.83)(350.1792, 2645.94)(367.1864, 1701.6)(384.2121, 1703.91) FindByMolecularFeature C21 H25 F3 O2 2
20-Dihydrodexamethasone -8.432501 20-Dihydrodexamethasone [ C22 H31 F O5, overall=69.39, db=69.39, CAS ID=55879-48-6, METLIN ID=614 ] 55879-48-6 20-Dihydrodexamethasone -8.432501 - 454.237 8.432501 69.39 (453.2297, 2164.36)(454.2333, 791.56) FindByMolecularFeature C22 H31 F O5 2
20-hydroxy-PGE2 20-hydroxy-PGE2 [ C20 H32 O6, overall=80.91, db=80.91, Lipid ID=LMFA03010014, METLIN ID=36096 ] 20-hydroxy-PGE2 - 368.2191 5.956 80.91 (367.2118, 6451.68)(368.2145, 1448.66) FindByMolecularFeature C20 H32 O6 2 LMFA03010014
214.9869@0.83 214.9869@0.83 + 214.9869 0.83 (215.9942, 7947.04)(216.9913, 2695.0) FindByMolecularFeature 2
220.8523@0.91700006 220.8523@0.91700006 - 220.8523 0.91700006 (219.845, 8183.44)(220.8493, 1455.49)(221.8421, 6255.19) FindByMolecularFeature 2
239.8221@0.901 239.8221@0.901 + 239.8221 0.901 (262.8132, 1767.37)(502.6325, 7810.83) FindByMolecularFeature 2
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=76.34, db=76.34, Lipid ID=LMST03020141, METLIN ID=42080 ] 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol - 482.3223 8.226 76.34 (481.315, 2975.41)(482.3178, 880.05) FindByMolecularFeature C27 H42 F2 O2 2 LMST03020141
241.1039@1.4005 241.1039@1.4005 + 241.1039 1.4005 (242.1111, 9517.14)(243.1052, 3307.15) FindByMolecularFeature 2
25-hydroxyvitamin D2 / 25-hydroxyergocalciferol +14.125999 25-hydroxyvitamin D2 / 25-hydroxyergocalciferol [ C28 H44 O2, overall=55.11, db=55.11, Lipid ID=LMST03010030, METLIN ID=41907 ] 25-hydroxyvitamin D2 / 25-hydroxyergocalciferol +14.125999 + 434.3146 14.125999 55.11 (435.3219, 3825.67)(436.3278, 2160.73) FindByMolecularFeature C28 H44 O2 2 LMST03010030
269.9146@0.83599997 269.9146@0.83599997 + 269.9146 0.83599997 (270.9218, 4577.37)(271.9177, 1808.87) FindByMolecularFeature 2
26-Hydroxybrassinolide 26-Hydroxybrassinolide [ C28 H48 O7, overall=57.03, db=57.03, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide + 496.3391 9.731001 57.03 C19874 (519.3287, 6567.01)(520.3336, 2597.76)(521.3421, 2926.97)(497.3453, 1895.98) FindByMolecularFeature C28 H48 O7 2
26-Hydroxybrassinolide +9.8955 26-Hydroxybrassinolide [ C28 H48 O7, overall=59.09, db=59.09, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide +9.8955 + 496.3395 9.8955 59.09 C19874 (519.3288, 3881.11)(520.3325, 1747.68)(521.3437, 1384.72)(497.3466, 1854.59) FindByMolecularFeature C28 H48 O7 2
275.8169@0.89699996 275.8169@0.89699996 + 275.8169 0.89699996 (298.8048, 3147.59)(574.6244, 5520.38) FindByMolecularFeature 2
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=80.25, db=80.25, Lipid ID=LMST01010213, METLIN ID=57654 ] 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol + 438.3343 8.9115 80.25 (461.3227, 2879.75)(456.3683, 9086.85)(457.3725, 2684.59) FindByMolecularFeature C26 H46 O5 2 LMST01010213
2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.1915 2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=44.34, db=44.34, KEGG ID=C15427, METLIN ID=70896 ] 2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.1915 - 281.0352 2.1915 44.34 C15427 (280.0279, 8534.93)(281.0314, 1392.9) FindByMolecularFeature C14 H13 Cl2 N O 2
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine [ C13 H12 N4, overall=85.45, db=85.45, CAS ID=105650-23-5, KEGG ID=C16038, METLIN ID=71126 ] 105650-23-5 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine + 224.1058 5.3970003 85.45 C16038 (225.1131, 38197.32)(226.1168, 6433.48) FindByMolecularFeature C13 H12 N4 2
2-Amino-2-deoxyisochorismate 2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=44.11, db=44.11, KEGG ID=C18054, METLIN ID=72009 ] 2-Amino-2-deoxyisochorismate + 225.0685 1.391 44.11 C18054 (208.0646, 1844.04)(226.0719, 3399.12)(243.1038, 2553.75) FindByMolecularFeature C10 H11 N O5 2
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=7.19, db=7.19, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ] 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid + 191.0781 1.3725 7.19 C16850 (214.0713, 1979.32)(192.0877, 2499.16)(383.1618, 4602.01) FindByMolecularFeature C7 H13 N O5 2
2-amino-4-cyano-butanoic acid 2-amino-4-cyano-butanoic acid [ C5 H8 N2 O2, overall=84.98, db=84.98, KEGG ID=C05717, METLIN ID=35948 ] 2-amino-4-cyano-butanoic acid + 128.0586 1.3594999 84.98 C05717 (129.0647, 1580.89)(146.0928, 34856.44)(147.0944, 2952.86)(257.1215, 7046.33) FindByMolecularFeature C5 H8 N2 O2 2
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin [ C9 H15 N5 O6, overall=40.95, db=40.95, KEGG ID=C05253, METLIN ID=62810, HMP ID=HMDB12144 ] 2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin + 289.0997 4.403 40.95 C05253 (290.1069, 6426.63)(291.1066, 1325.03)(307.1284, 1234.96) FindByMolecularFeature C9 H15 N5 O6 2 HMDB12144
2-amino-8-oxo-9,10-epoxy-decanoic acid +3.838 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=80.20, db=80.20, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid +3.838 + 215.1165 3.838 80.2 C12027 (238.1071, 11110.56)(216.1236, 18041.76)(217.1256, 2725.82)(233.1498, 1698.36) FindByMolecularFeature C10 H17 N O4 2
2-amino-8-oxo-9,10-epoxy-decanoic acid +4.252 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=51.50, db=51.50, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid +4.252 + 215.117 4.252 51.5 C12027 (198.1133, 5232.26)(238.1075, 2461.01)(216.1238, 6399.14)(217.1182, 1566.47) FindByMolecularFeature C10 H17 N O4 2
2-amino-tetradecanoic acid +10.1380005 2-amino-tetradecanoic acid [ C14 H29 N O2, overall=80.48, db=80.48, Lipid ID=LMFA01100007, METLIN ID=74860 ] 2-amino-tetradecanoic acid +10.1380005 + 243.2208 10.1380005 80.48 (244.2281, 7292.4)(245.2309, 1391.92) FindByMolecularFeature C14 H29 N O2 2 LMFA01100007
2-Benzimidazolinone, 1-(4-piperidyl)- 2-Benzimidazolinone, 1-(4-piperidyl)- [ C12 H15 N3 O, overall=28.00, db=28.00, CAS ID=20662-53-7, METLIN ID=1939 ] 20662-53-7 2-Benzimidazolinone, 1-(4-piperidyl)- + 217.1216 1.617 28 (240.1156, 2328.24)(218.1289, 4032.33)(219.1339, 1524.2)(220.1197, 1807.04)(452.2845, 1686.44) FindByMolecularFeature C12 H15 N3 O 2
2-Benzimidazolinone, 1-(4-piperidyl)- +5.5959997 2-Benzimidazolinone, 1-(4-piperidyl)- [ C12 H15 N3 O, overall=63.36, db=63.36, CAS ID=20662-53-7, METLIN ID=1939 ] 20662-53-7 2-Benzimidazolinone, 1-(4-piperidyl)- +5.5959997 + 217.1227 5.5959997 63.36 (218.1304, 16588.42)(219.1334, 3748.83)(452.2786, 16143.46)(453.2815, 3044.92)(435.251, 1675.03) FindByMolecularFeature C12 H15 N3 O 2
2-carboxy-Pyrimidine 2-carboxy-Pyrimidine [ C5 H4 N2 O2, overall=49.45, db=49.45, CAS ID=31519-62-7, METLIN ID=45034 ] 31519-62-7 2-carboxy-Pyrimidine + 141.0541 3.17 49.45 (142.0614, 6745.28)(143.0704, 2040.4)(144.0656, 2358.24) FindByMolecularFeature C5 H4 N2 O2 2
2-Deoxy-2-dimethylamino-alpha-D-Glucose 2-Deoxy-2-dimethylamino-alpha-D-Glucose [ C8 H17 N O5, overall=39.67, db=39.67, KEGG ID=C12067, METLIN ID=69286 ] 2-Deoxy-2-dimethylamino-alpha-D-Glucose + 207.1121 1.2195001 39.67 C12067 (190.1068, 1446.7)(230.1023, 2603.06)(208.1193, 3804.04) FindByMolecularFeature C8 H17 N O5 2
2-Deoxy-L-arabinose 2-Deoxy-L-arabinose [ C5 H10 O4, overall=83.96, db=83.96, KEGG ID=C02783, METLIN ID=65830 ] 2-Deoxy-L-arabinose + 156.0403 1.141 83.96 C02783 (157.0476, 21302.9)(158.0511, 1732.85) FindByMolecularFeature C5 H10 O4 2
2-Deoxy-scyllo-inosamine +1.1915 2-Deoxy-scyllo-inosamine [ C6 H13 N O4, overall=47.23, db=47.23, CAS ID=72075-06-0, KEGG ID=C17580, METLIN ID=71789 ] 72075-06-0 2-Deoxy-scyllo-inosamine +1.1915 + 163.0847 1.1915 47.23 C17580 (146.0808, 1136.81)(186.0755, 2287.24)(164.092, 7592.5) FindByMolecularFeature C6 H13 N O4 2
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.9165001 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=85.67, db=85.67, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.9165001 + 167.1064 1.9165001 85.67 C10916 (168.1137, 31807.87)(169.1168, 3115.1) FindByMolecularFeature C8 H13 N3 O 2
2E-hexenol +0.788 2E-hexenol [ C6 H12 O, overall=87.42, db=87.42, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +0.788 + 117.1153 0.788 87.42 (118.1226, 36274.16)(119.1258, 2114.95) FindByMolecularFeature C6 H12 O 2 LMFA05000060
2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate [ C7 H7 F O4, overall=21.67, db=21.67, KEGG ID=C16482, METLIN ID=71223 ] 2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate - 174.0338 0.9595 21.67 C16482 (347.0567, 1070.22)(173.0282, 2240.01) FindByMolecularFeature C7 H7 F O4 2
2-Formyloxymethylclavam +1.634 2-Formyloxymethylclavam [ C7 H9 N O4, overall=40.77, db=40.77, KEGG ID=C17356, METLIN ID=71630 ] 2-Formyloxymethylclavam +1.634 + 171.0536 1.634 40.77 C17356 (172.0616, 5002.79)(189.0861, 2090.34) FindByMolecularFeature C7 H9 N O4 2
2-Formyloxymethylclavam -1.615 2-Formyloxymethylclavam [ C7 H9 N O4, overall=40.51, db=40.51, KEGG ID=C17356, METLIN ID=71630 ] 2-Formyloxymethylclavam -1.615 - 171.054 1.615 40.51 C17356 (170.0458, 1316.91)(230.0682, 3046.8)(216.0526, 1220.76) FindByMolecularFeature C7 H9 N O4 2
2-Hexynoic acid, 6-hydroxy- -3.2995 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.48, db=47.48, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- -3.2995 - 128.0473 3.2995 47.48 (127.0403, 1585.84)(187.0612, 937.52)(173.0454, 2393.04) FindByMolecularFeature C6 H8 O3 2 LMFA01050273
2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +5.9145 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=45.18, db=45.18, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +5.9145 + 388.1166 5.9145 45.18 (371.1132, 1644.71)(411.1055, 3535.66)(389.1236, 3306.32)(406.1506, 4193.19) FindByMolecularFeature C20 H20 O8 2 LMPK12111611
2-Hydroxy-3-carboxybenzalpyruvate -2.178 2-Hydroxy-3-carboxybenzalpyruvate [ C11 H8 O6, overall=46.49, db=46.49, CAS ID=162794-83-4, KEGG ID=C14095, METLIN ID=69790 ] 162794-83-4 2-Hydroxy-3-carboxybenzalpyruvate -2.178 - 282.0385 2.178 46.49 C14095 (281.0312, 6528.95)(282.0278, 2473.06) FindByMolecularFeature C11 H8 O6 2
2-Hydroxypyridine +1.1435 2-Hydroxypyridine [ C5 H5 N O, overall=47.59, db=47.59, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ] 142-08-5 2-Hydroxypyridine +1.1435 + 130.0745 1.1435 47.59 C02502 (113.071, 4873.44)(131.0819, 3299.76) FindByMolecularFeature C5 H5 N O 2
2-Iodophenol methyl ether 2-Iodophenol methyl ether [ C7 H7 I O, overall=30.87, db=30.87, KEGG ID=C03575, METLIN ID=66002 ] 2-Iodophenol methyl ether + 116.9761 0.8355 30.87 C03575 (139.9659, 1601.32)(256.9412, 2296.97) FindByMolecularFeature C7 H7 I O 2
2methyl-3-ketovaleric acid 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=86.70, db=86.70, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid + 116.0471 0.958 86.7 (134.0814, 21977.54)(135.0846, 1612.78)(250.1255, 1904.1)(233.1005, 15204.55) FindByMolecularFeature C5 H8 O3 2 LMFA01060192
2methyl-3-ketovaleric acid +1.041 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=86.23, db=86.23, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid +1.041 + 116.0477 1.041 86.23 (117.0543, 2694.61)(134.0815, 24723.75)(135.0846, 1846.28)(250.1302, 2337.58) FindByMolecularFeature C5 H8 O3 2 LMFA01060192
2methyl-3-ketovaleric acid +1.144 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=46.08, db=46.08, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid +1.144 + 94.0656 1.144 46.08 (117.0551, 4254.72)(211.1195, 2583.72) FindByMolecularFeature C5 H8 O3 2 LMFA01060192
2methyl-3-ketovaleric acid +3.3515 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=46.08, db=46.08, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid +3.3515 + 116.0475 3.3515 46.08 (99.0442, 2217.6)(139.0367, 2068.7)(117.0551, 3088.85)(250.1285, 1883.43) FindByMolecularFeature C5 H8 O3 2 LMFA01060192
2-Methyl-5-hydroxytryptamine 2-Methyl-5-hydroxytryptamine [ C11 H14 N2 O, overall=44.40, db=44.40, KEGG ID=C13665, METLIN ID=69619 ] 2-Methyl-5-hydroxytryptamine + 190.1115 3.4215 44.4 C13665 (403.21, 1914.1)(191.1187, 12108.24) FindByMolecularFeature C11 H14 N2 O 2
2-methylene-4-oxo-pentanedioic acid -1.6615 2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=83.09, db=83.09, Lipid ID=LMFA01170047, METLIN ID=74922 ] 2-methylene-4-oxo-pentanedioic acid -1.6615 - 158.0215 1.6615 83.09 (157.0142, 23222.81)(158.0173, 2361.56) FindByMolecularFeature C6 H6 O5 2 LMFA01170047
2-methylene-4-oxo-pentanedioic acid -1.6930001 2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=98.70, db=98.70, Lipid ID=LMFA01170047, METLIN ID=74922 ] 2-methylene-4-oxo-pentanedioic acid -1.6930001 - 158.0215 1.6930001 98.7 (157.0142, 27440.9)(158.0174, 1629.72)(159.0164, 650.31) FindByMolecularFeature C6 H6 O5 2 LMFA01170047
2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane 2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane [ C18 H24 O4, overall=60.06, db=60.06, CAS ID=, METLIN ID=44604 ] 2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane + 326.15 3.5825 60.06 (327.1562, 6477.45)(328.155, 970.98)(329.1631, 1463.96) FindByMolecularFeature C18 H24 O4 2
2-methyl-tridecanedioic acid 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=68.83, db=68.83, Lipid ID=LMFA01170015, METLIN ID=74906 ] 2-methyl-tridecanedioic acid + 258.1819 8.9865 68.83 (281.1733, 3857.23)(259.1907, 3151.9)(276.2156, 24228.08)(277.2163, 4271.19) FindByMolecularFeature C14 H26 O4 2 LMFA01170015
2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate 2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate [ C15 H18 O5 S, overall=67.09, db=67.09, CAS ID=91488-16-3, METLIN ID=1379 ] 91488-16-3 2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate - 370.1098 1.3245001 67.09 (369.1026, 5061.58)(370.1055, 1148.51) FindByMolecularFeature C15 H18 O5 S 2
2-Oxazolidinone 2-Oxazolidinone [ C3 H5 N O2, overall=87.28, db=87.28, CAS ID=497-25-6, KEGG ID=C06695, METLIN ID=66496 ] 497-25-6 2-Oxazolidinone - 133.0375 0.90999997 87.28 C06695 (132.0302, 25172.1)(133.0337, 1400.32) FindByMolecularFeature C3 H5 N O2 2
2-Oxo-4-methylthiobutanoic acid +1.039 2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=41.94, db=41.94, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ] 583-92-6 2-Oxo-4-methylthiobutanoic acid +1.039 + 126.0377 1.039 41.94 C01180 (149.0277, 7501.22)(127.0431, 2018.66)(144.0722, 1193.53)(270.1157, 1609.92) FindByMolecularFeature C5 H8 O3 S 2 HMDB01553
2-Oxo-4-methylthiobutanoic acid -1.621 2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=61.12, db=61.12, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ] 583-92-6 2-Oxo-4-methylthiobutanoic acid -1.621 - 194.0242 1.621 61.12 C01180 (193.017, 9202.34)(194.0177, 1166.49) FindByMolecularFeature C5 H8 O3 S 2 HMDB01553
2-oxo-docosanoic acid 2-oxo-docosanoic acid [ C22 H42 O3, overall=78.30, db=78.30, METLIN ID=35830 ] 2-oxo-docosanoic acid + 371.3402 12.3755 78.3 (372.3475, 5284.37)(373.3488, 1454.7) FindByMolecularFeature C22 H42 O3 2
2-Oxosuberate 2-Oxosuberate [ C8 H12 O5, overall=19.34, db=19.34, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate + 188.0663 3.189 19.34 C16589 (206.0994, 3127.15)(377.138, 2433.32) FindByMolecularFeature C8 H12 O5 2
2-Oxosuberate +3.4585 2-Oxosuberate [ C8 H12 O5, overall=29.65, db=29.65, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate +3.4585 + 188.0711 3.4585 29.65 C16589 (189.0786, 1301.4)(206.1044, 2460.69)(394.1756, 1721.06) FindByMolecularFeature C8 H12 O5 2
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.048 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=78.00, db=78.00, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.048 + 270.134 3.048 78 (271.1412, 11394.32)(272.1485, 1733.61) FindByMolecularFeature C14 H20 N2 O2 2
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +4.3225 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=78.77, db=78.77, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +4.3225 + 248.1529 4.3225 78.77 (249.1601, 6995.69)(250.1627, 1535.39) FindByMolecularFeature C14 H20 N2 O2 2
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole [ C16 H16 N2 S, overall=36.13, db=36.13, KEGG ID=C11571, METLIN ID=69104 ] 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole + 268.1009 3.901 36.13 C11571 (291.0908, 3676.14)(286.134, 2860.53) FindByMolecularFeature C16 H16 N2 S 2
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +3.1 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole [ C16 H16 N2 S, overall=50.40, db=50.40, KEGG ID=C11571, METLIN ID=69104 ] 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +3.1 + 268.1053 3.1 50.4 C11571 (269.1126, 7138.68)(270.1097, 2967.83)(286.1397, 4912.18) FindByMolecularFeature C16 H16 N2 S 2
2R-aminoheptanoic acid +3.6745 2R-aminoheptanoic acid [ C7 H15 N O2, overall=86.76, db=86.76, METLIN ID=35932 ] 2R-aminoheptanoic acid +3.6745 + 145.1104 3.6745 86.76 (128.1071, 3176.28)(129.1017, 643.09)(146.1177, 19606.75)(147.1205, 1884.68) FindByMolecularFeature C7 H15 N O2 2
2S-aminoheptanoic acid 2S-aminoheptanoic acid [ C7 H15 N O2, overall=45.22, db=45.22, METLIN ID=35933 ] 2S-aminoheptanoic acid + 167.095 1.14 45.22 (168.1021, 13503.29)(169.099, 4978.79) FindByMolecularFeature C7 H15 N O2 2
3-(1-Carboxyvinyloxy)anthranilate 3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=84.57, db=84.57, KEGG ID=C19686, METLIN ID=73296 ] 3-(1-Carboxyvinyloxy)anthranilate + 223.0488 3.2925 84.57 C19686 (206.0457, 2962.99)(246.038, 18922.44)(247.0408, 1968.04)(224.056, 8964.35)(225.0666, 1327.65) FindByMolecularFeature C10 H9 N O5 2
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=81.79, db=81.79, KEGG ID=C14915, METLIN ID=70417 ] 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol + 338.261 8.3525 81.79 C14915 (321.2567, 2332.46)(339.2684, 15499.81)(340.2722, 4529.75) FindByMolecularFeature C24 H34 O 2
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.3375 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=75.17, db=75.17, KEGG ID=C14915, METLIN ID=70417 ] 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.3375 - 384.2656 13.3375 75.17 C14915 (383.2583, 4006.09)(384.2616, 1315.01) FindByMolecularFeature C24 H34 O 2
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.4705 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=68.23, db=68.23, KEGG ID=C14915, METLIN ID=70417 ] 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol -13.4705 - 384.2647 13.4705 68.23 C14915 (383.2575, 3117.67)(384.2618, 1075.74) FindByMolecularFeature C24 H34 O 2
3-(3,4-Dihydroxyphenyl)lactate -3.948 3-(3,4-Dihydroxyphenyl)lactate [ C9 H10 O5, overall=47.01, db=47.01, CAS ID=, KEGG ID=C01207, METLIN ID=63515 ] 3-(3,4-Dihydroxyphenyl)lactate -3.948 - 198.0531 3.948 47.01 C01207 (395.101, 752.68)(197.0459, 1956.36)(257.0665, 1823.0) FindByMolecularFeature C9 H10 O5 2
3-(Phosphoacetylamido)-L-alanine 3-(Phosphoacetylamido)-L-alanine [ C5 H11 N2 O7 P, overall=45.65, db=45.65, KEGG ID=C04111, METLIN ID=66116 ] 3-(Phosphoacetylamido)-L-alanine - 288.0354 5.6055 45.65 C04111 (287.0279, 2218.04)(269.018, 877.92) FindByMolecularFeature C5 H11 N2 O7 P 2
3,3'-Dichloro-4,4'-diaminodiphenyl ether 3,3'-Dichloro-4,4'-diaminodiphenyl ether [ C12 H10 Cl2 N2 O, overall=60.50, db=60.50, CAS ID=28434-86-8, KEGG ID=C19226, METLIN ID=72949 ] 28434-86-8 3,3'-Dichloro-4,4'-diaminodiphenyl ether - 328.0399 3.2624998 60.5 C19226 (327.0326, 10111.54)(328.0361, 1287.22)(329.0299, 1722.61) FindByMolecularFeature C12 H10 Cl2 N2 O 2
3,3'-Dimethylbenzidine 3,3'-Dimethylbenzidine [ C14 H16 N2, overall=46.69, db=46.69, CAS ID=119-93-7, KEGG ID=C14443, METLIN ID=70065 ] 119-93-7 3,3'-Dimethylbenzidine - 276.1471 6.164 46.69 C14443 (275.1391, 2618.68)(257.13, 2697.38) FindByMolecularFeature C14 H16 N2 2
3,5-dichlorosalicylic acid +0.839 3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=47.28, db=47.28, CAS ID=320-72-9, METLIN ID=34508 ] 320-72-9 3,5-dichlorosalicylic acid +0.839 + 205.9561 0.839 47.28 (223.9899, 72932.27)(224.9911, 22503.47)(225.9883, 21424.47)(412.9239, 3013.12) FindByMolecularFeature C7 H4 Cl2 O3 2
3,6,8-Trimethylallantoin 3,6,8-Trimethylallantoin [ C7 H12 N4 O3, overall=39.12, db=39.12, CAS ID=42794-72-9, KEGG ID=C16362, METLIN ID=64464 ] 42794-72-9 3,6,8-Trimethylallantoin + 200.0919 2.475 39.12 C16362 (223.0816, 2847.71)(201.0996, 6798.0) FindByMolecularFeature C7 H12 N4 O3 2
3,6-Dideoxy-L-galactose -3.166 3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=46.62, db=46.62, KEGG ID=C03348, METLIN ID=65959 ] 3,6-Dideoxy-L-galactose -3.166 - 148.0734 3.166 46.62 C03348 (147.0665, 1716.77)(207.087, 3032.97) FindByMolecularFeature C6 H12 O4 2
3,6-dioxo-decanoic acid +1.399 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=58.01, db=58.01, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +1.399 + 217.1322 1.399 58.01 (218.1395, 22665.84)(219.1394, 5311.23) FindByMolecularFeature C10 H16 O4 2 LMFA01060079
3,6-dioxo-decanoic acid +6.6210003 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=72.60, db=72.60, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +6.6210003 + 200.1056 6.6210003 72.6 (223.095, 10414.0)(224.0982, 1867.42)(201.1128, 1959.71)(218.1388, 2661.5) FindByMolecularFeature C10 H16 O4 2 LMFA01060079
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=77.76, db=77.76, METLIN ID=42939 ] 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid - 400.2269 7.3475 77.76 (399.2196, 9646.72)(400.2232, 2779.22)(401.2168, 1067.97) FindByMolecularFeature C24 H32 O5 2
3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal 3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal [ C14 H18 O3, overall=81.10, db=81.10, Lipid ID=LMFA06000156, METLIN ID=46446 ] 3,7-Dimethyl-8,11-dioxo-2E,6E,9E-dodecatrienal + 256.1072 3.0785 81.1 (257.1144, 13692.82)(258.1185, 2694.69) FindByMolecularFeature C14 H18 O3 2 LMFA06000156
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +6.921 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=75.79, db=75.79, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +6.921 + 390.2772 6.921 75.79 C11637 (373.2746, 3749.04)(374.2807, 1179.91)(391.2845, 5578.81)(392.286, 1710.36)(408.3089, 1313.36) FindByMolecularFeature C24 H38 O4 2
3?,5?-Tetrahydronorethindrone glucuronide 3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=78.88, db=78.88, CAS ID=, METLIN ID=1058 ] 3?,5?-Tetrahydronorethindrone glucuronide + 478.2569 7.1375 78.88 (501.2463, 4695.22)(502.2509, 1417.76)(479.2642, 10884.15)(480.2674, 3230.88)(496.2907, 11721.6)(497.2948, 3425.75) FindByMolecularFeature C26 H38 O8 2
3?,5?-Tetrahydronorethindrone glucuronide -7.1305 3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=95.59, db=95.59, CAS ID=, METLIN ID=1058 ] 3?,5?-Tetrahydronorethindrone glucuronide -7.1305 - 478.2553 7.1305 95.59 (477.248, 10551.35)(478.2514, 2921.86)(479.2554, 640.72) FindByMolecularFeature C26 H38 O8 2
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.7910004 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=81.44, db=81.44, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.7910004 + 423.299 7.7910004 81.44 (424.3063, 35905.19)(425.3092, 9833.06) FindByMolecularFeature C24 H38 O5 2
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +9.029 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=80.94, db=80.94, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +9.029 + 406.2719 9.029 80.94 (429.2611, 12585.29)(430.2654, 3680.74)(424.3057, 46277.85)(425.3087, 13358.47) FindByMolecularFeature C24 H38 O5 2
3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid 3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=67.71, db=67.71, METLIN ID=42693 ] 3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid + 430.2696 6.918 67.71 (431.2769, 7890.02)(432.2791, 2954.16) FindByMolecularFeature C24 H40 O5 2
3?-Acetoxydeoxyangolensic Acid, Methyl Ester 3?-Acetoxydeoxyangolensic Acid, Methyl Ester [ C29 H38 O8, overall=69.20, db=69.20, CAS ID=, METLIN ID=43795 ] 3?-Acetoxydeoxyangolensic Acid, Methyl Ester - 514.259 7.3555 69.2 (513.2517, 4624.71)(514.2549, 1338.27) FindByMolecularFeature C29 H38 O8 2
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.7155 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=80.10, db=80.10, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.7155 + 388.2616 9.7155 80.1 (371.2574, 2846.24)(411.2508, 6365.01)(412.2539, 1789.86)(389.2691, 9739.78)(390.272, 2867.72) FindByMolecularFeature C24 H36 O4 2
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +6.729 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=80.21, db=80.21, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +6.729 + 372.2666 6.729 80.21 (355.2629, 2909.43)(373.2739, 13727.74)(374.2767, 4100.77) FindByMolecularFeature C24 H36 O3 2
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.216499 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=82.86, db=82.86, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.216499 + 372.2662 8.216499 82.86 (355.2624, 4318.63)(373.2736, 15095.1)(374.277, 4161.38) FindByMolecularFeature C24 H36 O3 2
303.2927@12.6310005 303.2927@12.6310005 + 303.2927 12.6310005 (304.3004, 3736.11)(305.3021, 2874.36)(306.3004, 2598.4) FindByMolecularFeature 2
325.7684@0.893 325.7684@0.893 - 325.7684 0.893 (650.5242, 7677.21)(651.5248, 3488.97)(652.5085, 3807.0)(324.7616, 28456.03) FindByMolecularFeature 2
336.8684@0.834 336.8684@0.834 - 336.8684 0.834 (335.8611, 4156.17)(336.8618, 1488.59) FindByMolecularFeature 2
342.1796@3.642 342.1796@3.642 + 342.1796 3.642 (343.1868, 4597.31)(344.1846, 2401.5)(345.1751, 1965.77) FindByMolecularFeature 2
345.0014@0.963 345.0014@0.963 - 345.0014 0.963 (343.9941, 9046.61)(345.001, 3982.88) FindByMolecularFeature 2
355.2768@11.797 355.2768@11.797 + 355.2768 11.797 (356.285, 3411.92)(357.2938, 1426.49) FindByMolecularFeature 2
370.1737@1.6225 370.1737@1.6225 + 370.1737 1.6225 (371.1809, 3768.06)(372.175, 1846.52)(373.1857, 2065.27) FindByMolecularFeature 2
375.7685@0.899 375.7685@0.899 + 375.7685 0.899 (398.7599, 12235.2)(774.5282, 17133.01)(376.775, 5019.09) FindByMolecularFeature 2
380.9729@0.83650005 380.9729@0.83650005 + 380.9729 0.83650005 (381.9802, 3769.96)(382.984, 1736.05)(383.9726, 2125.37) FindByMolecularFeature 2
384.1489@10.913 384.1489@10.913 - 384.1489 10.913 (383.1416, 2195.94)(384.1449, 978.23)(385.1412, 1009.23) FindByMolecularFeature 2
385.7528@0.8995 385.7528@0.8995 + 385.7528 0.8995 (386.7603, 7506.03)(789.5394, 3427.45) FindByMolecularFeature 2
391.7494@0.8995 391.7494@0.8995 + 391.7494 0.8995 (414.7383, 3974.17)(784.5066, 7243.96) FindByMolecularFeature 2
391.762@0.894 391.762@0.894 - 391.762 0.894 (782.5135, 3070.0)(390.7526, 1748.23) FindByMolecularFeature 2
392.7334@0.896 392.7334@0.896 + 392.7334 0.896 (808.458, 4030.11)(410.7664, 5374.38) FindByMolecularFeature 2
393.749@5.657 393.749@5.657 + 393.749 5.657 (394.7563, 87138.89)(395.7585, 5423.12) FindByMolecularFeature 2
395.3236@11.717501 395.3236@11.717501 + 395.3236 11.717501 (396.3308, 3800.4)(397.3311, 1730.03) FindByMolecularFeature 2
398.7363@5.752 398.7363@5.752 + 398.7363 5.752 (399.7432, 7824.21)(416.7702, 518452.9)(417.7725, 35213.28) FindByMolecularFeature 2
3-Acetamidopropanal +1.7515 3-Acetamidopropanal [ C5 H9 N O2, overall=87.46, db=87.46, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +1.7515 + 115.0635 1.7515 87.46 C18170 (138.0529, 7801.54)(116.0708, 182246.9)(117.0738, 12250.86)(231.1347, 4184.91) FindByMolecularFeature C5 H9 N O2 2
3-Aminobenzamide 3-Aminobenzamide [ C7 H8 N2 O, overall=47.60, db=47.60, CAS ID=3544-24-9, METLIN ID=44363 ] 3544-24-9 3-Aminobenzamide + 136.0653 1.0085 47.6 (159.0498, 1640.11)(137.071, 6254.33)(273.1389, 5418.04) FindByMolecularFeature C7 H8 N2 O 2
3-Amino-L-Tyrosine 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=85.32, db=85.32, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine + 213.1119 2.38 85.32 (214.1192, 84553.1)(215.1222, 10179.04) FindByMolecularFeature C9 H12 N2 O3 2
3-Amino-L-Tyrosine +2.4759998 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=83.79, db=83.79, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine +2.4759998 + 196.0856 2.4759998 83.79 (197.0924, 3150.97)(214.1195, 57094.64)(215.1223, 6448.32) FindByMolecularFeature C9 H12 N2 O3 2
3-Buten-1-amine +0.895 3-Buten-1-amine [ C4 H9 N, overall=47.61, db=47.61, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +0.895 + 71.0734 0.895 47.61 C12244 (72.0806, 2222.88)(160.1819, 1698.21)(143.1543, 4276.07) FindByMolecularFeature C4 H9 N 2
3-Butylidene-7-hydroxyphthalide +1.0815 3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=46.77, db=46.77, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ] 93236-67-0 3-Butylidene-7-hydroxyphthalide +1.0815 + 204.078 1.0815 46.77 C09921 (227.0659, 1886.56)(205.0855, 4898.33) FindByMolecularFeature C12 H12 O3 2
3-Butylidene-7-hydroxyphthalide +11.9375 3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=78.88, db=78.88, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ] 93236-67-0 3-Butylidene-7-hydroxyphthalide +11.9375 + 204.0796 11.9375 78.88 C09921 (205.0869, 10258.56)(206.0906, 1708.73) FindByMolecularFeature C12 H12 O3 2
3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid [ C12 H16 O5, overall=41.82, db=41.82, Lipid ID=LMFA01150004, METLIN ID=74897 ] 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid + 240.1001 5.1925 41.82 (263.0902, 2873.11)(241.1064, 2177.17) FindByMolecularFeature C12 H16 O5 2 LMFA01150004
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone +0.8845 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone [ C5 H3 Cl3 O3, overall=54.93, db=54.93, CAS ID=77439-76-0, KEGG ID=C19205, METLIN ID=72929 ] 77439-76-0 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone +0.8845 + 215.9169 0.8845 54.93 C19205 (216.9242, 392108.1)(217.9269, 10002.23)(218.9211, 125709.93)(219.9253, 2656.42)(432.8471, 2495.63) FindByMolecularFeature C5 H3 Cl3 O3 2
3-cis-Hydroxyglipizide -3.276 3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=92.92, db=92.92, CAS ID=38207-37-3, METLIN ID=3122 ] 38207-37-3 3-cis-Hydroxyglipizide -3.276 - 521.1941 3.276 92.92 (520.1868, 6905.39)(521.19, 2000.83)(522.1918, 849.08) FindByMolecularFeature C21 H27 N5 O5 S 2
3-Deazaneplanocin A +1.1705 3-Deazaneplanocin A [ C12 H14 N4 O3, overall=40.16, db=40.16, CAS ID=102052-95-9, METLIN ID=64841 ] 102052-95-9 3-Deazaneplanocin A +1.1705 + 262.1062 1.1705 40.16 (263.1135, 4351.83)(264.1107, 1505.53)(280.139, 2252.33) FindByMolecularFeature C12 H14 N4 O3 2
3-Dehydrocarnitine +4.2675 3-Dehydrocarnitine [ C7 H14 N O3, overall=40.33, db=40.33, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +4.2675 + 159.0913 4.2675 40.33 C02636 (142.0875, 1299.68)(182.0819, 2693.11)(160.098, 5402.34) FindByMolecularFeature C7 H14 N O3 2
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate [ C7 H7 F O4, overall=64.54, db=64.54, KEGG ID=C16478, METLIN ID=71219 ] 3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate + 191.059 5.0255 64.54 C16478 (192.0662, 12438.82)(193.0745, 1941.52) FindByMolecularFeature C7 H7 F O4 2
3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone [ C30 H38 O5, overall=65.58, db=65.58, Lipid ID=LMPK12120523, METLIN ID=52326 ] 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone + 495.3022 6.7615004 65.58 (496.3095, 17227.97)(497.3134, 5002.13)(498.3111, 1846.18) FindByMolecularFeature C30 H38 O5 2 LMPK12120523
3-hexenedial +3.991 3-hexenedial [ C6 H8 O2, overall=57.41, db=57.41, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial +3.991 + 112.0529 3.991 57.41 (113.0602, 9929.83)(114.0641, 2503.46) FindByMolecularFeature C6 H8 O2 2 LMFA06000010
3-Hydroxyanthranilic acid +3.422 3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=82.20, db=82.20, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ] 548-93-6 3-Hydroxyanthranilic acid +3.422 + 131.061 3.422 82.2 C00632 (154.0503, 93470.43)(155.0545, 4623.36)(285.1067, 2623.73) FindByMolecularFeature C7 H7 N O3 2 HMDB01476
3-Hydroxybenzyl alcohol -3.7715 3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=87.10, db=87.10, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ] 620-24-6 3-Hydroxybenzyl alcohol -3.7715 - 124.0523 3.7715 87.1 C03351 (123.0451, 8435.77)(124.0484, 770.01)(169.0507, 970.75) FindByMolecularFeature C7 H8 O2 2
3-Hydroxybiphenyl 3-Hydroxybiphenyl [ C12 H10 O, overall=55.91, db=55.91, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ] 580-51-8 3-Hydroxybiphenyl + 187.1006 3.2814999 55.91 C14342 (188.1079, 12551.63)(189.1114, 2488.12)(190.1044, 4046.56) FindByMolecularFeature C12 H10 O 2
3-hydroxy-dodecanedioic acid +6.4945 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=70.38, db=70.38, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +6.4945 + 268.1294 6.4945 70.38 (269.1367, 12072.79)(270.1413, 2464.21) FindByMolecularFeature C12 H22 O5 2 HMDB00413 LMFA01170089
3-Hydroxypromazine glucuronide 3-Hydroxypromazine glucuronide [ C23 H28 N2 O7 S, overall=58.02, db=58.02, CAS ID=101608-67-7, METLIN ID=2144 ] 101608-67-7 3-Hydroxypromazine glucuronide - 536.1817 10.5865 58.02 (535.1744, 2313.76)(536.1752, 1606.61)(537.1748, 2942.27)(538.1777, 624.71)(539.1762, 1013.39) FindByMolecularFeature C23 H28 N2 O7 S 2
3-Hydroxypromazine sulfoxide 3-Hydroxypromazine sulfoxide [ C17 H20 N2 O2 S, overall=45.12, db=45.12, CAS ID=69323-77-9, METLIN ID=2139 ] 69323-77-9 3-Hydroxypromazine sulfoxide + 158.0611 1.6225 45.12 (176.093, 1455.19)(334.1575, 2929.24) FindByMolecularFeature C17 H20 N2 O2 S 2
3-Hydroxystachydrine 3-Hydroxystachydrine [ C7 H14 N O3, overall=84.48, db=84.48, CAS ID=51795-35-8, KEGG ID=C10151, METLIN ID=68156 ] 51795-35-8 3-Hydroxystachydrine + 142.0635 1.0335 84.48 C10151 (165.0521, 1245.01)(160.0973, 91810.06)(161.1, 9537.26) FindByMolecularFeature C7 H14 N O3 2
3-hydroxy-suberic acid 3-hydroxy-suberic acid [ C8 H14 O5, overall=39.16, db=39.16, Lipid ID=LMFA01170093, METLIN ID=74936, HMP ID=HMDB00325 ] 3-hydroxy-suberic acid + 190.0858 4.749 39.16 (213.0747, 4515.46)(191.0941, 2262.22) FindByMolecularFeature C8 H14 O5 2 HMDB00325 LMFA01170093
3-Indoleacetic Acid 3-Indoleacetic Acid [ C10 H9 N O2, overall=82.57, db=82.57, CAS ID=87-51-4, KEGG ID=C00954, METLIN ID=70, HMP ID=HMDB00197 ] 87-51-4 3-Indoleacetic Acid + 175.0642 3.809 82.57 C00954 (176.0715, 21828.15)(177.0745, 2873.71) FindByMolecularFeature C10 H9 N O2 2 HMDB00197
3-Isopropylcatechol 3-Isopropylcatechol [ C9 H12 O2, overall=70.72, db=70.72, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol + 152.0843 5.1905003 70.72 C01014 (153.0913, 3696.35)(170.1184, 31178.73)(171.1228, 6112.7)(172.1338, 557.37) FindByMolecularFeature C9 H12 O2 2
3-keto palmitic acid 3-keto palmitic acid [ C16 H30 O3, overall=84.15, db=84.15, Lipid ID=LMFA01060051, METLIN ID=35745 ] 3-keto palmitic acid + 292.202 10.419001 84.15 (293.2092, 69740.23)(294.2128, 13784.87) FindByMolecularFeature C16 H30 O3 2 LMFA01060051
3-keto palmitic acid +11.501 3-keto palmitic acid [ C16 H30 O3, overall=59.42, db=59.42, Lipid ID=LMFA01060051, METLIN ID=35745 ] 3-keto palmitic acid +11.501 + 292.2024 11.501 59.42 (293.2095, 6535.96)(294.2128, 2397.9) FindByMolecularFeature C16 H30 O3 2 LMFA01060051
3-Methoxyestra-1,3,5(10),16-tetraene +8.563 3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=83.06, db=83.06, KEGG ID=C15107, METLIN ID=70600 ] 3-Methoxyestra-1,3,5(10),16-tetraene +8.563 + 290.1653 8.563 83.06 C15107 (291.1716, 5754.47)(292.1747, 1378.54) FindByMolecularFeature C19 H24 O 2
3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime [ C19 H23 N O3, overall=58.61, db=58.61, CAS ID=40822-17-1, KEGG ID=C15078, METLIN ID=70571 ] 40822-17-1 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime + 313.1713 5.173 58.61 C15078 (314.1785, 10305.14)(315.181, 2676.77)(316.1725, 1362.41) FindByMolecularFeature C19 H23 N O3 2
3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid 3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid [ C7 H9 N O4, overall=46.45, db=46.45, CAS ID=70359-55-6, METLIN ID=2599 ] 70359-55-6 3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid + 77.0141 1.6229999 46.45 (95.049, 2328.38)(172.0609, 2720.02) FindByMolecularFeature C7 H9 N O4 2
3-methyl-adipic acid -1.777 3-methyl-adipic acid [ C7 H12 O4, overall=69.01, db=69.01, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -1.777 - 160.0735 1.777 69.01 (159.0663, 11811.44)(160.0667, 1610.12) FindByMolecularFeature C7 H12 O4 2 HMDB00555 LMFA01170095
3-Methylorsellinic Acid +4.2314997 3-Methylorsellinic Acid [ C9 H10 O4, overall=39.95, db=39.95, CAS ID=4707-46-4, METLIN ID=43818 ] 4707-46-4 3-Methylorsellinic Acid +4.2314997 + 199.082 4.2314997 39.95 (222.0737, 1239.64)(200.093, 5941.35)(399.1696, 5921.44)(400.1781, 2645.39) FindByMolecularFeature C9 H10 O4 2
3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol +9.2630005 3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C58 H98 O27, overall=40.91, db=40.91, Lipid ID=LMST01080076, METLIN ID=84227 ] 3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol +9.2630005 + 1226.6238 9.2630005 40.91 (1227.6311, 5544.83)(1228.6387, 3691.95)(1229.633, 4204.27)(1230.6329, 2204.59)(1231.6346, 1852.21) FindByMolecularFeature C58 H98 O27 2 LMST01080076
3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid [ C27 H50 O9, overall=52.89, db=52.89, Lipid ID=LMFA13030001, METLIN ID=46612 ] 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid + 540.3314 4.782 52.89 (541.3387, 4400.84)(542.3412, 1524.97) FindByMolecularFeature C27 H50 O9 2 LMFA13030001
3-oxo-4-methyl-pentanoic acid +1.365 3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=46.70, db=46.70, KEGG ID=C03467, METLIN ID=34691 ] 3-oxo-4-methyl-pentanoic acid +1.365 + 130.0633 1.365 46.7 C03467 (131.0702, 5504.54)(148.0972, 12233.35) FindByMolecularFeature C6 H10 O3 2
3-Oxo-5beta-chola-7,11-dien-24-oic Acid +8.439501 3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=79.37, db=79.37, Lipid ID=LMST04010333, METLIN ID=84642 ] 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +8.439501 + 370.2499 8.439501 79.37 (353.2463, 11157.02)(371.2582, 14238.11)(372.2634, 3852.19) FindByMolecularFeature C24 H34 O3 2 LMST04010333
3-oxo-heptadecanoic acid 3-oxo-heptadecanoic acid [ C17 H32 O3, overall=47.60, db=47.60, METLIN ID=35799 ] 3-oxo-heptadecanoic acid + 284.2349 11.8185005 47.6 (307.2283, 1652.37)(302.2689, 2890.33) FindByMolecularFeature C17 H32 O3 2
3'-Oxopentobarbitone 3'-Oxopentobarbitone [ C11 H16 N2 O4, overall=75.95, db=75.95, CAS ID=31555-99-4, METLIN ID=1763 ] 31555-99-4 3'-Oxopentobarbitone - 286.1159 3.0635 75.95 (285.1086, 3499.7)(286.1112, 697.91) FindByMolecularFeature C11 H16 N2 O4 2
3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid 3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid [ C12 H12 N4 O2, overall=63.64, db=63.64, METLIN ID=44993 ] 3-Pyrimidin-2-yl-2-pyrimidin-2-ylmethyl-Propionic Acid + 279.1324 1.6175001 63.64 (262.1301, 19822.33)(263.1264, 4407.81)(280.1391, 14536.12)(281.1444, 3801.87)(282.1387, 2737.02) FindByMolecularFeature C12 H12 N4 O2 2
3S-hydroxy-dodecanoic acid 3S-hydroxy-dodecanoic acid [ C12 H24 O3, overall=69.28, db=69.28, METLIN ID=35607 ] 3S-hydroxy-dodecanoic acid - 216.1721 9.736 69.28 (215.1648, 6341.41)(216.1683, 1482.28) FindByMolecularFeature C12 H24 O3 2
3-tert-Butyl-5-methylcatechol 3-tert-Butyl-5-methylcatechol [ C11 H16 O2, overall=77.85, db=77.85, KEGG ID=C03929, METLIN ID=66083 ] 3-tert-Butyl-5-methylcatechol + 202.0965 1.2774999 77.85 C03929 (185.0929, 9432.56)(203.1037, 21508.44)(204.1134, 2404.2) FindByMolecularFeature C11 H16 O2 2
3-tert-Butyl-5-methylcatechol +5.1955004 3-tert-Butyl-5-methylcatechol [ C11 H16 O2, overall=82.79, db=82.79, KEGG ID=C03929, METLIN ID=66083 ] 3-tert-Butyl-5-methylcatechol +5.1955004 + 180.1153 5.1955004 82.79 C03929 (163.1123, 7128.46)(181.1226, 21387.17)(182.1244, 2294.15) FindByMolecularFeature C11 H16 O2 2
4-(?-D-Glucosyloxy)benzoate 4-(?-D-Glucosyloxy)benzoate [ C13 H16 O8, overall=65.40, db=65.40, CAS ID=, KEGG ID=C03993, METLIN ID=64012 ] 4-(?-D-Glucosyloxy)benzoate + 300.0867 1.617 65.4 C03993 (301.0916, 2412.24)(318.1208, 14577.09)(319.1249, 2377.6) FindByMolecularFeature C13 H16 O8 2
4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid 4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid [ C13 H19 N O4, overall=77.92, db=77.92, CAS ID=72570-70-8, METLIN ID=1354 ] 72570-70-8 4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid + 275.1123 1.0345 77.92 (276.1196, 48358.78)(277.1257, 6722.03) FindByMolecularFeature C13 H19 N O4 2
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +3.225 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol [ C10 H15 N3 O2, overall=64.66, db=64.66, CAS ID=76014-81-8, KEGG ID=C19574, METLIN ID=73239 ] 76014-81-8 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +3.225 + 226.1417 3.225 64.66 C19574 (227.149, 8122.7)(228.1527, 1779.31) FindByMolecularFeature C10 H15 N3 O2 2
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=47.54, db=47.54, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol + 225.1118 1.0875 47.54 C19603 (248.0998, 2719.45)(226.1211, 1977.16)(243.1453, 14087.74) FindByMolecularFeature C10 H15 N3 O3 2
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.622 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=49.20, db=49.20, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.622 + 225.1123 1.622 49.2 C19603 (226.1196, 16027.21)(227.114, 4586.1)(243.1439, 7156.63) FindByMolecularFeature C10 H15 N3 O3 2
4,4-Difluoropregn-5-ene-3,20-dione 4,4-Difluoropregn-5-ene-3,20-dione [ C21 H28 F2 O2, overall=79.21, db=79.21, KEGG ID=C15152, METLIN ID=70642 ] 4,4-Difluoropregn-5-ene-3,20-dione + 350.2048 0.9295 79.21 C15152 (351.2121, 11689.56)(352.2156, 2112.25) FindByMolecularFeature C21 H28 F2 O2 2
4,4'-dihydroxy-3,5-dimethoxydihydrostilbene +3.1365 4,4'-dihydroxy-3,5-dimethoxydihydrostilbene [ C16 H18 O4, overall=58.77, db=58.77, Lipid ID=LMPK13090036, KEGG ID=C10256, METLIN ID=53263 ] 4,4'-dihydroxy-3,5-dimethoxydihydrostilbene +3.1365 + 274.1172 3.1365 58.77 C10256 (297.1058, 4106.6)(275.1247, 6474.4)(276.1377, 1735.22) FindByMolecularFeature C16 H18 O4 2 LMPK13090036
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.4855001 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=82.91, db=82.91, 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 +1.4855001 + 140.0587 1.4855001 82.91 C13693 (141.0658, 2996.86)(158.0927, 13433.81)(159.0966, 1245.02) FindByMolecularFeature C6 H8 N2 O2 2
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.346 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=87.21, db=87.21, 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 -1.346 - 140.0585 1.346 87.21 C13693 (139.0512, 35269.58)(140.0547, 2572.28) FindByMolecularFeature C6 H8 N2 O2 2
4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside [ C25 H30 O11, overall=39.51, db=39.51, Lipid ID=LMPK12120280, METLIN ID=52083 ] 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside + 524.1876 3.3865 39.51 (507.184, 4637.17)(525.1976, 3956.76)(526.2022, 1419.27) FindByMolecularFeature C25 H30 O11 2 LMPK12120280
4,7-dioxo-octanoic acid +6.0295 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=45.28, db=45.28, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid +6.0295 + 172.0744 6.0295 45.28 (155.0721, 1965.78)(173.0815, 3275.66) FindByMolecularFeature C8 H12 O4 2 LMFA01060156
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.843 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=70.56, db=70.56, CAS ID=219583-10-5, METLIN ID=3057 ] 219583-10-5 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.843 + 480.1827 3.843 70.56 (481.1899, 9709.29)(482.1931, 2309.92) FindByMolecularFeature C25 H25 N3 O4 S 2
403.695@0.893 403.695@0.893 - 403.695 0.893 (852.3831, 5711.14)(853.3839, 3581.32)(854.3804, 6647.67)(855.3816, 3017.73)(856.3774, 4464.5)(402.6878, 13463.31) FindByMolecularFeature 2
415.4919@6.569 415.4919@6.569 + 415.4919 6.569 (433.5254, 3194.27)(849.0169, 5422.04)(850.0179, 1587.68) FindByMolecularFeature 2
415.7622@5.7515 415.7622@5.7515 + 415.7622 5.7515 (416.7695, 129186.5)(417.7725, 8788.32) FindByMolecularFeature 2
42.0105@3.47 42.0105@3.47 + 42.0105 3.47 (60.0442, 3806.8)(85.0279, 2220.12) FindByMolecularFeature 2
420.7496@5.8190002 420.7496@5.8190002 + 420.7496 5.8190002 (421.7621, 12630.62)(422.7684, 2380.95)(438.7834, 607257.44)(439.7854, 43852.34) FindByMolecularFeature 2
421.3034@7.7915 421.3034@7.7915 + 421.3034 7.7915 (422.3112, 9725.86)(423.3122, 2764.48)(424.3061, 16595.2)(425.3085, 4601.36) FindByMolecularFeature 2
421.756@0.88199997 421.756@0.88199997 - 421.756 0.88199997 (902.5227, 2267.09)(420.7495, 3600.62) FindByMolecularFeature 2
437.7757@5.8385 437.7757@5.8385 + 437.7757 5.8385 (438.783, 152556.06)(439.7862, 10489.84) FindByMolecularFeature 2
457.7801@6.255 457.7801@6.255 + 457.7801 6.255 (458.7876, 2272.17)(916.5668, 8860.83)(917.5701, 4150.31)(918.5778, 1409.5) FindByMolecularFeature 2
464.7808@5.979 464.7808@5.979 + 464.7808 5.979 (465.788, 8033.15)(466.7925, 1449.69) FindByMolecularFeature 2
473.7848@5.5755 473.7848@5.5755 + 473.7848 5.5755 (474.792, 19687.75)(475.7961, 2096.57) FindByMolecularFeature 2
477.6268@0.895 477.6268@0.895 - 477.6268 0.895 (1014.262, 3072.95)(1015.2587, 3087.11)(1016.255, 3532.81)(1017.2561, 2407.84)(1018.2534, 1835.57)(476.621, 4703.26) FindByMolecularFeature 2
479.6259@0.8935 479.6259@0.8935 - 479.6259 0.8935 (1018.2547, 2782.0)(1004.2527, 3607.4)(1005.265, 1960.06)(1006.2574, 2668.41)(478.618, 6612.34) FindByMolecularFeature 2
495.6796@0.896 495.6796@0.896 + 495.6796 0.896 (518.6684, 4410.29)(496.6858, 6205.18) FindByMolecularFeature 2
4-Amino-2-nitrophenol 4-Amino-2-nitrophenol [ C6 H6 N2 O3, overall=27.54, db=27.54, CAS ID=119-34-6, KEGG ID=C19323, METLIN ID=73033 ] 119-34-6 4-Amino-2-nitrophenol + 154.0359 0.91550004 27.54 C19323 (177.0254, 5372.7)(155.043, 14830.6) FindByMolecularFeature C6 H6 N2 O3 2
4-Amino-2-nitrotoluene +1.0895 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=45.37, db=45.37, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +1.0895 + 152.0596 1.0895 45.37 C18320 (153.0669, 10753.35)(154.0788, 1618.64)(170.0922, 2172.06)(322.1499, 4624.55) FindByMolecularFeature C7 H8 N2 O2 2
4-Amino-2-nitrotoluene +1.7255001 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=87.09, db=87.09, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +1.7255001 + 152.0589 1.7255001 87.09 C18320 (153.0661, 40052.14)(154.0685, 3614.86) FindByMolecularFeature C7 H8 N2 O2 2
4-Bromophenylthiourea 4-Bromophenylthiourea [ C7 H7 Br N2 S, overall=57.94, db=57.94, CAS ID=2646-30-2, KEGG ID=C14644, METLIN ID=70227 ] 2646-30-2 4-Bromophenylthiourea - 289.9719 1.8445001 57.94 C14644 (288.9658, 7948.73)(289.9681, 1380.66) FindByMolecularFeature C7 H7 Br N2 S 2
4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol -1.379 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol [ C15 H14 Cl N, overall=6.40, db=6.40, KEGG ID=C15045, METLIN ID=70539 ] 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol -1.379 - 243.0793 1.379 6.4 C15045 (485.1495, 3297.94)(486.1494, 1111.87)(531.1571, 760.57)(242.0738, 1800.42)(288.0753, 1433.92) FindByMolecularFeature C15 H14 Cl N 2
4'-Desmethylpapaverine 4'-Desmethylpapaverine [ C19 H19 N O4, overall=46.91, db=46.91, CAS ID=18813-60-0, METLIN ID=1703 ] 18813-60-0 4'-Desmethylpapaverine + 325.132 1.6215 46.91 (326.1394, 2726.13)(343.1657, 3253.79) FindByMolecularFeature C19 H19 N O4 2
4-Dimethylamino-L-phenylalanine +1.395 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=47.62, db=47.62, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +1.395 + 208.1214 1.395 47.62 C18619 (209.1273, 2027.1)(226.155, 13497.54) FindByMolecularFeature C11 H16 N2 O2 2
4-Guanidino-1-butanol +1.0315001 4-Guanidino-1-butanol [ C5 H13 N3 O, overall=21.50, db=21.50, KEGG ID=C17146, METLIN ID=71589 ] 4-Guanidino-1-butanol +1.0315001 + 114.0775 1.0315001 21.5 C17146 (137.0691, 2049.91)(115.0863, 9243.79)(132.1107, 15910.02) FindByMolecularFeature C5 H13 N3 O 2
4-Heptyloxyphenol +1.6229999 4-Heptyloxyphenol [ C13 H20 O2, overall=54.11, db=54.11, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +1.6229999 + 230.1285 1.6229999 54.11 C14236 (253.1199, 3580.68)(231.1373, 4953.0)(232.1349, 1411.95) FindByMolecularFeature C13 H20 O2 2
4-Heptyloxyphenol +13.2355 4-Heptyloxyphenol [ C13 H20 O2, overall=74.67, db=74.67, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +13.2355 + 208.1472 13.2355 74.67 C14236 (209.1518, 2143.18)(226.1813, 19565.76)(227.1846, 3912.71) FindByMolecularFeature C13 H20 O2 2
4-Heptyloxyphenol +7.8545 4-Heptyloxyphenol [ C13 H20 O2, overall=69.51, db=69.51, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +7.8545 + 225.1738 7.8545 69.51 C14236 (226.181, 18482.73)(227.1776, 3796.92) FindByMolecularFeature C13 H20 O2 2
4-Hydroxy-2-quinolone +5.0705 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=96.89, db=96.89, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +5.0705 + 161.0484 5.0705 96.89 C16716 (184.0374, 27855.47)(185.0409, 3245.73)(345.0851, 4109.21)(162.0557, 402800.6)(163.0586, 43399.77)(164.0614, 3509.57)(323.1031, 21463.98)(324.107, 4915.94) FindByMolecularFeature C9 H7 N O2 2
4-Hydroxy-2-quinolone -5.068 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.75, db=99.75, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -5.068 - 161.0477 5.068 99.75 C16716 (160.0404, 129499.23)(161.0435, 14359.42)(162.0461, 1282.09) FindByMolecularFeature C9 H7 N O2 2
4-Hydroxyphenyl-4-hydroxybenzoate 4-Hydroxyphenyl-4-hydroxybenzoate [ C13 H10 O4, overall=52.81, db=52.81, KEGG ID=C18216, METLIN ID=72076 ] 4-Hydroxyphenyl-4-hydroxybenzoate + 247.0872 3.2085 52.81 C18216 (248.0945, 12031.7)(249.0919, 3494.68)(250.0958, 5722.72) FindByMolecularFeature C13 H10 O4 2
4-Hydroxyphenyllactic acid +1.2379999 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=66.00, db=66.00, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid +1.2379999 + 182.0588 1.2379999 66 (205.0482, 3378.4)(200.0929, 17630.5)(201.0931, 2991.21) FindByMolecularFeature C9 H10 O4 2
4-Hydroxyphenyllactic acid +3.3095 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=80.17, db=80.17, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid +3.3095 + 182.0585 3.3095 80.17 (183.0652, 1978.19)(200.0924, 25656.39)(201.0959, 3653.82)(382.1516, 1914.34) FindByMolecularFeature C9 H10 O4 2
4'-Hydroxytrimethoprim +4.059 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=79.16, db=79.16, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim +4.059 + 276.1214 4.059 79.16 (299.1104, 8472.63)(300.1155, 1443.7)(294.1559, 4350.59) FindByMolecularFeature C13 H16 N4 O3 2
4-Ketocyclophosphamide 4-Ketocyclophosphamide [ C7 H13 Cl2 N2 O3 P, overall=67.49, db=67.49, CAS ID=27046-19-1, KEGG ID=C07644, METLIN ID=631 ] 27046-19-1 4-Ketocyclophosphamide - 334.0258 5.1785 67.49 C07644 (333.0185, 11303.07)(334.0217, 2090.08)(335.0173, 3871.93)(336.0191, 577.07) FindByMolecularFeature C7 H13 Cl2 N2 O3 P 2
4'-Methoxychalcone 4'-Methoxychalcone [ C16 H14 O2, overall=38.83, db=38.83, Lipid ID=LMPK12120188, METLIN ID=51992 ] 4'-Methoxychalcone + 238.0984 1.3399999 38.83 (239.104, 3625.23)(240.1047, 878.22)(256.1317, 15287.39) FindByMolecularFeature C16 H14 O2 2 LMPK12120188
4-Methylaminobutyrate +1.337 4-Methylaminobutyrate [ C5 H11 N O2, overall=86.32, db=86.32, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate +1.337 + 117.079 1.337 86.32 C15987 (118.0863, 16334.99)(119.0892, 1308.08) FindByMolecularFeature C5 H11 N O2 2
4-Methylbenzyl alcohol 4-Methylbenzyl alcohol [ C8 H10 O, overall=47.33, db=47.33, CAS ID=589-18-4, KEGG ID=C06757, METLIN ID=66525 ] 589-18-4 4-Methylbenzyl alcohol + 122.0734 6.1665 47.33 C06757 (123.0809, 1284.69)(140.1072, 6065.6) FindByMolecularFeature C8 H10 O 2
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.955 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=62.12, db=62.12, Lipid ID=LMPK12050012, METLIN ID=47535 ] 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.955 - 644.2287 6.955 62.12 (643.2199, 1192.21)(689.227, 7218.11)(690.2304, 2961.77)(691.239, 1570.59)(692.2358, 226.06) FindByMolecularFeature C36 H36 O11 2 LMPK12050012
4-oxo capric acid 4-oxo capric acid [ C10 H18 O3, overall=53.04, db=53.04, Lipid ID=LMFA01060029, METLIN ID=35723 ] 4-oxo capric acid + 186.1261 6.2165003 53.04 (169.1228, 1604.17)(187.1336, 4867.09)(188.1347, 1776.03) FindByMolecularFeature C10 H18 O3 2 LMFA01060029
4-Oxo-1-(3-pyridyl)-1-butanone +5.483 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=75.71, db=75.71, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone +5.483 + 163.0639 5.483 75.71 C19567 (186.053, 5539.61)(164.0711, 51848.2)(165.0769, 6237.13)(327.1412, 2018.55) FindByMolecularFeature C9 H9 N O2 2
4-Pentenoic acid, 3-oxo- -3.197 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=47.08, db=47.08, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- -3.197 - 114.0323 3.197 47.08 (227.0594, 713.33)(287.0764, 796.14)(273.06, 719.21)(113.0247, 2566.33)(173.0473, 1838.89) FindByMolecularFeature C5 H6 O3 2 LMFA01060166
4-Phenethylphenol +3.257 4-Phenethylphenol [ C14 H14 O, overall=44.93, db=44.93, CAS ID=6335-83-7, KEGG ID=C14340, METLIN ID=69978 ] 6335-83-7 4-Phenethylphenol +3.257 + 198.1016 3.257 44.93 C14340 (221.0918, 1852.42)(199.1089, 13061.04)(200.1081, 2014.66) FindByMolecularFeature C14 H14 O 2
4-Phosphopantothenoylcysteine 4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=45.18, db=45.18, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ] 7196-09-0 4-Phosphopantothenoylcysteine - 402.083 6.2174997 45.18 C04352 (401.0757, 3436.09)(402.0797, 844.06) FindByMolecularFeature C12 H23 N2 O9 P S 2 HMDB01117
4-Prenylresveratrol +1.6265 4-Prenylresveratrol [ C19 H20 O3, overall=42.60, db=42.60, Lipid ID=LMPK13090014, KEGG ID=C10285, METLIN ID=53242 ] 4-Prenylresveratrol +1.6265 + 296.1393 1.6265 42.6 C10285 (279.1339, 2458.7)(297.1473, 6435.43)(314.1775, 4252.85) FindByMolecularFeature C19 H20 O3 2 LMPK13090014
4-Sulfobenzaldehyde -4.4275 4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=94.93, db=94.93, KEGG ID=C06679, METLIN ID=66490 ] 4-Sulfobenzaldehyde -4.4275 - 246.0195 4.4275 94.93 C06679 (245.0122, 8957.83)(246.0155, 1185.5)(247.013, 718.61) FindByMolecularFeature C7 H6 O4 S 2
4Z-tetradecenoic acid +10.4495 4Z-tetradecenoic acid [ C14 H26 O2, overall=83.15, db=83.15, METLIN ID=34912 ] 4Z-tetradecenoic acid +10.4495 + 226.194 10.4495 83.15 (209.1907, 33092.91)(210.1937, 6006.95)(227.2013, 3713.72)(244.2271, 2361.13) FindByMolecularFeature C14 H26 O2 2
5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin 5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin [ C15 H12 N2 O4, overall=97.25, db=97.25, CAS ID=35531-90-9, METLIN ID=1855 ] 35531-90-9 5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin + 301.1067 5.0285 97.25 (302.1139, 50940.18)(303.1174, 9686.16)(304.1211, 2002.76) FindByMolecularFeature C15 H12 N2 O4 2
5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone [ C17 H12 O7, overall=84.43, db=84.43, Lipid ID=LMPK12050368, METLIN ID=47872 ] 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone - 328.0584 4.5315 84.43 (327.0511, 6881.45)(328.0544, 1147.32) FindByMolecularFeature C17 H12 O7 2 LMPK12050368
5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide [ C23 H20 O13, overall=80.38, db=80.38, Lipid ID=LMPK12112850, METLIN ID=51262 ] 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide - 504.0896 3.2625 80.38 (503.0824, 28328.93)(504.0846, 7875.01)(505.0823, 3332.13)(506.0835, 563.18) FindByMolecularFeature C23 H20 O13 2 LMPK12112850
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=35.52, db=35.52, Lipid ID=LMPK12140637, METLIN ID=53114 ] 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone + 362.1015 4.3535 35.52 (385.0899, 1776.24)(380.1356, 4341.91)(381.1435, 1594.6) FindByMolecularFeature C18 H18 O8 2 LMPK12140637
5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone [ C18 H16 O9, overall=62.65, db=62.65, Lipid ID=LMPK12113051, METLIN ID=51463 ] 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone - 376.0772 5.6035 62.65 (375.0696, 2775.75)(376.0717, 615.12)(421.076, 1286.2) FindByMolecularFeature C18 H16 O9 2 LMPK12113051
503.0168@5.032 503.0168@5.032 - 503.0168 5.032 (502.0095, 1373.47)(503.0125, 766.76)(504.0071, 1270.66) FindByMolecularFeature 2
507.6334@0.89199996 507.6334@0.89199996 - 507.6334 0.89199996 (1014.2615, 2896.05)(1015.2594, 2427.3)(1016.2622, 2913.77)(1017.2505, 1990.29)(506.6261, 21465.31) FindByMolecularFeature 2
510.8237@6.4 510.8237@6.4 + 510.8237 6.4 (511.8309, 14685.83)(512.8323, 1917.39) FindByMolecularFeature 2
511.6271@0.89049995 511.6271@0.89049995 - 511.6271 0.89049995 (1022.2463, 3037.32)(1023.2405, 2434.14)(1024.2454, 3818.07)(510.6199, 3903.43)(511.6183, 2179.94)(512.6162, 2143.12) FindByMolecularFeature 2
513.6266@0.89199996 513.6266@0.89199996 - 513.6266 0.89199996 (1026.2491, 3093.14)(1027.2375, 2172.96)(1028.2478, 2901.77)(1029.2483, 1855.55)(1030.2448, 3458.08)(512.616, 2211.0)(513.6146, 1121.72)(514.6125, 5407.3) FindByMolecularFeature 2
513.6668@0.8855 513.6668@0.8855 - 513.6668 0.8855 (512.6595, 11928.23)(513.651, 1227.47)(514.6561, 9551.27)(515.647, 1312.07)(516.651, 3802.2)(517.6457, 1135.34) FindByMolecularFeature 2
515.664@0.89 515.664@0.89 - 515.664 0.89 (1076.3088, 635.92)(514.6567, 8667.86)(515.6474, 1108.7) FindByMolecularFeature 2
535.587@0.89049995 535.587@0.89049995 - 535.587 0.89049995 (1130.1818, 1605.01)(1131.1735, 1469.06)(534.5812, 4331.56) FindByMolecularFeature 2
535.7212@0.884 535.7212@0.884 - 535.7212 0.884 (534.7136, 6414.68)(535.7209, 1757.7)(536.7091, 2502.68) FindByMolecularFeature 2
549.2135@7.7635 549.2135@7.7635 - 549.2135 7.7635 (548.2062, 2122.0)(549.2073, 1566.42) FindByMolecularFeature 2
550.6245@14.893 550.6245@14.893 + 550.6245 14.893 (551.6317, 4984.78)(552.6352, 2085.88) FindByMolecularFeature 2
553.6921@0.8815 553.6921@0.8815 - 553.6921 0.8815 (552.6801, 1501.0)(612.7063, 6333.68)(534.6681, 3114.23) FindByMolecularFeature 2
554.6063@0.89849997 554.6063@0.89849997 + 554.6063 0.89849997 (1132.1969, 4244.25)(572.6413, 6696.07) FindByMolecularFeature 2
561.598@0.896 561.598@0.896 - 561.598 0.896 (560.5907, 50248.93)(561.5924, 2539.73)(562.5879, 42030.48)(563.5916, 1282.47)(564.5846, 23959.92) FindByMolecularFeature 2
573.6228@0.88600004 573.6228@0.88600004 - 573.6228 0.88600004 (572.6147, 10017.18)(573.6065, 1523.9)(574.6079, 6811.17)(575.5973, 1082.28) FindByMolecularFeature 2
575.5742@0.89250004 575.5742@0.89250004 - 575.5742 0.89250004 (574.567, 21769.76)(575.5739, 914.05)(576.564, 33099.39)(577.5654, 1199.35) FindByMolecularFeature 2
591.6941@6.2415 591.6941@6.2415 + 591.6941 6.2415 (592.7014, 12477.12)(593.7027, 1292.78) FindByMolecularFeature 2
592.0078@5.026 592.0078@5.026 - 592.0078 5.026 (591.0005, 1528.19)(592.019, 856.66)(592.9996, 1505.0) FindByMolecularFeature 2
592.5738@0.893 592.5738@0.893 - 592.5738 0.893 (1184.1499, 1695.53)(1185.1486, 1092.65)(591.5665, 11041.82)(592.5636, 7897.91)(593.5662, 4233.46) FindByMolecularFeature 2
596.8499@6.0214996 596.8499@6.0214996 + 596.8499 6.0214996 (597.8571, 6044.07)(598.8601, 1740.03) FindByMolecularFeature 2
5-Acetoxypalisadin B -5.033 5-Acetoxypalisadin B [ C16 H24 Br2 O3, overall=67.27, db=67.27, METLIN ID=65388 ] 5-Acetoxypalisadin B -5.033 - 468.015 5.033 67.27 (467.0077, 3515.01)(468.0099, 1410.21)(469.0051, 2903.55)(470.0079, 703.93)(471.0128, 1409.9) FindByMolecularFeature C16 H24 Br2 O3 2
5-Acetylamino-6-formylamino-3-methyluracil 5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=83.44, db=83.44, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ] 5-Acetylamino-6-formylamino-3-methyluracil - 226.0702 2.2195 83.44 C16365 (225.0629, 10193.24)(226.0666, 1275.39) FindByMolecularFeature C8 H10 N4 O4 2 HMDB11105
5a-Dihydrotestosterone sulfate -6.5284996 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=91.93, db=91.93, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -6.5284996 - 370.1801 6.5284996 91.93 (369.1728, 9112.68)(370.1767, 1796.83)(371.1722, 905.26) FindByMolecularFeature C19 H30 O5 S 2 LMST05020023
5a-Dihydrotestosterone sulfate -7.764 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=70.33, db=70.33, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -7.764 - 370.1802 7.764 70.33 (369.1728, 5548.03)(370.1756, 1621.81)(371.1743, 1382.34) FindByMolecularFeature C19 H30 O5 S 2 LMST05020023
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one +3.7805 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one [ C7 H10 O4, overall=43.48, db=43.48, KEGG ID=C04815, METLIN ID=66262 ] 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one +3.7805 + 158.0587 3.7805 43.48 C04815 (181.048, 5172.45)(159.0659, 4568.58)(176.0917, 1774.8) FindByMolecularFeature C7 H10 O4 2
5'-Deoxy-5'-fluoroadenosine +3.047 5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=50.89, db=50.89, KEGG ID=C19766, METLIN ID=73343 ] 5'-Deoxy-5'-fluoroadenosine +3.047 + 269.0928 3.047 50.89 C19766 (252.0897, 3063.51)(270.1022, 2768.38)(287.1259, 9035.04)(288.1181, 2141.87)(289.1328, 2471.11) FindByMolecularFeature C10 H12 F N5 O3 2
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.6110001 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=75.68, db=75.68, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +1.6110001 + 142.0633 1.6110001 75.68 (143.0705, 16423.74)(144.0721, 2040.43) FindByMolecularFeature C7 H10 O3 2 LMFA01050262
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.1655002 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=49.27, db=49.27, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +3.1655002 + 142.0633 3.1655002 49.27 (143.0705, 12502.64)(144.0684, 2834.9)(160.0978, 1887.59) FindByMolecularFeature C7 H10 O3 2 LMFA01050262
5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone [ C19 H16 O8, overall=77.58, db=77.58, Lipid ID=LMPK12113262, METLIN ID=51674 ] 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone - 372.0831 5.5235 77.58 (371.0759, 9849.57)(372.0787, 2097.36) FindByMolecularFeature C19 H16 O8 2 LMPK12113262
5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside [ C25 H30 O10, overall=63.21, db=63.21, Lipid ID=LMPK12140572, METLIN ID=53049 ] 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside - 490.1873 1.387 63.21 (489.1798, 4006.13)(490.1827, 1095.6)(535.1862, 1660.27) FindByMolecularFeature C25 H30 O10 2 LMPK12140572
5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside [ C23 H26 O9, overall=54.08, db=54.08, Lipid ID=LMPK12140653, METLIN ID=53130 ] 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside - 446.1618 1.604 54.08 (445.1546, 6289.19)(446.1572, 1413.73) FindByMolecularFeature C23 H26 O9 2 LMPK12140653
5-Hydroxycisapride 5-Hydroxycisapride [ C23 H29 Cl F N3 O5, overall=54.33, db=54.33, CAS ID=115626-79-4, METLIN ID=1779 ] 115626-79-4 5-Hydroxycisapride - 527.1842 1.382 54.33 (526.177, 5503.55)(527.1793, 1407.36)(528.1894, 1007.91) FindByMolecularFeature C23 H29 Cl F N3 O5 2
5-Hydroxyectoine +3.1174998 5-Hydroxyectoine [ C6 H10 N2 O3, overall=45.72, db=45.72, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine +3.1174998 + 158.0702 3.1174998 45.72 C16432 (181.0625, 2511.45)(159.077, 14087.93) FindByMolecularFeature C6 H10 N2 O3 2
5-Hydroxymethyl-2-furaldehyde 5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=47.28, db=47.28, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ] 67-47-0 5-Hydroxymethyl-2-furaldehyde + 126.0319 1.3975 47.28 C11101 (109.0287, 2235.53)(127.0392, 8844.49)(270.1011, 4643.2) FindByMolecularFeature C6 H6 O3 2
5-L-Glutamyl-L-alanine 5-L-Glutamyl-L-alanine [ C8 H14 N2 O5, overall=47.34, db=47.34, CAS ID=5875-41-2, KEGG ID=C03740, METLIN ID=58376, HMP ID=HMDB06248 ] 5875-41-2 5-L-Glutamyl-L-alanine + 218.0905 1.0680001 47.34 C03740 (201.0881, 3427.64)(219.0973, 4836.95) FindByMolecularFeature C8 H14 N2 O5 2 HMDB06248
5-Methyl-2-furaldehyde +1.401 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=43.91, db=43.91, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde +1.401 + 128.048 1.401 43.91 C11115 (111.0448, 3650.25)(129.0564, 3144.96) FindByMolecularFeature C6 H6 O2 2
5-Methyl-2-furaldehyde +11.018499 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=87.41, db=87.41, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde +11.018499 + 110.0369 11.018499 87.41 C11115 (111.0441, 25352.32)(112.0472, 1928.14) FindByMolecularFeature C6 H6 O2 2
5-Methyl-2-furaldehyde +3.8934999 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=63.13, db=63.13, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde +3.8934999 + 110.0374 3.8934999 63.13 C11115 (111.0442, 11973.46)(112.0456, 1906.61)(238.1092, 9394.83) FindByMolecularFeature C6 H6 O2 2
5-methyl-7-methoxyisoflavone 5-methyl-7-methoxyisoflavone [ C17 H14 O3, overall=66.04, db=66.04, CAS ID=82517-12-2, METLIN ID=84979 ] 82517-12-2 5-methyl-7-methoxyisoflavone + 288.0784 1.2555001 66.04 (289.0857, 23355.32)(290.0894, 3267.79)(577.1609, 2765.69) FindByMolecularFeature C17 H14 O3 2
5-Methylcytidine +1.05 5-Methylcytidine [ C10 H15 N3 O5, overall=45.39, db=45.39, CAS ID=2140-61-6, METLIN ID=5919, HMP ID=HMDB00982 ] 2140-61-6 5-Methylcytidine +1.05 + 240.0751 1.05 45.39 (258.1092, 7403.1)(498.1788, 1809.04) FindByMolecularFeature C10 H15 N3 O5 2 HMDB00982
5-O-Feruloylquinic acid -0.9395 5-O-Feruloylquinic acid [ C17 H20 O9, overall=86.82, db=86.82, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid -0.9395 - 368.1119 0.9395 86.82 C02572 (367.1046, 46296.75)(368.1072, 5862.44)(369.1125, 1490.57) FindByMolecularFeature C17 H20 O9 2
5-Oxoavermectin ''1b'' aglycone 5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=59.60, db=59.60, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ] 5-Oxoavermectin ''1b'' aglycone - 614.3062 9.011999 59.6 C11962 (613.2989, 8277.98)(614.3028, 3321.32) FindByMolecularFeature C33 H44 O8 2
5-Phenyl-1,3-oxazinane-2,4-dione -3.8730001 5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=75.21, db=75.21, KEGG ID=C16596, METLIN ID=71253 ] 5-Phenyl-1,3-oxazinane-2,4-dione -3.8730001 - 237.0639 3.8730001 75.21 C16596 (236.0566, 4502.96)(237.063, 676.05) FindByMolecularFeature C10 H9 N O3 2
6-(alpha-D-Glucosaminyl)-1D-myo-inositol +1.349 6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=53.13, db=53.13, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ] 6-(alpha-D-Glucosaminyl)-1D-myo-inositol +1.349 + 341.1324 1.349 53.13 C15658 (342.1415, 7552.34)(343.1518, 1911.01)(344.1408, 6851.98) FindByMolecularFeature C12 H23 N O10 2 HMDB11668
6-(alpha-D-Glucosaminyl)-1D-myo-inositol -1.3840001 6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=82.15, db=82.15, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ] 6-(alpha-D-Glucosaminyl)-1D-myo-inositol -1.3840001 - 401.1536 1.3840001 82.15 C15658 (400.1463, 9226.46)(401.1505, 1515.69) FindByMolecularFeature C12 H23 N O10 2 HMDB11668
6-(Isopropylthio)purine 6-(Isopropylthio)purine [ C8 H10 N4 S, overall=47.34, db=47.34, KEGG ID=C15347, METLIN ID=70820 ] 6-(Isopropylthio)purine + 194.0618 1 47.34 C15347 (217.0516, 8930.51)(212.0943, 3895.01) FindByMolecularFeature C8 H10 N4 S 2
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone [ C33 H46 O7, overall=55.37, db=55.37, CAS ID=, KEGG ID=C11961, METLIN ID=63702 ] 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone + 571.3501 6.5690002 55.37 C11961 (572.3574, 40878.68)(573.3557, 1615.35) FindByMolecularFeature C33 H46 O7 2
6?-Methylprednisolone Acetate 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=68.58, db=68.58, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate - 416.2221 6.4025 68.58 C08179 (415.2148, 4143.27)(416.2161, 1247.35)(475.2333, 2369.89) FindByMolecularFeature C24 H32 O6 2
6?-Naltrexol 6?-Naltrexol [ C20 H25 N O4, overall=64.75, db=64.75, CAS ID=49625-89-0, METLIN ID=1426 ] 49625-89-0 6?-Naltrexol + 365.1594 3.783 64.75 (366.1663, 6912.13)(367.173, 2168.89) FindByMolecularFeature C20 H25 N O4 2
6?-Naltrexol +4.773 6?-Naltrexol [ C20 H25 N O4, overall=52.44, db=52.44, CAS ID=49625-89-0, METLIN ID=1426 ] 49625-89-0 6?-Naltrexol +4.773 + 343.1819 4.773 52.44 (344.1892, 19622.46)(345.1926, 5375.21) FindByMolecularFeature C20 H25 N O4 2
601.7123@0.87950003 601.7123@0.87950003 - 601.7123 0.87950003 (600.705, 14674.44)(601.7095, 1499.89)(602.7015, 8584.61) FindByMolecularFeature 2
603.5706@0.889 603.5706@0.889 - 603.5706 0.889 (1206.1355, 1108.64)(1207.1243, 702.54)(602.571, 2866.8)(603.5768, 1503.66)(604.5615, 2335.87) FindByMolecularFeature 2
605.7004@0.87950003 605.7004@0.87950003 - 605.7004 0.87950003 (604.6963, 4077.5)(605.7091, 1391.88)(586.6813, 7270.94) FindByMolecularFeature 2
607.7729@0.885 607.7729@0.885 + 607.7729 0.885 (608.7802, 10747.66)(609.7722, 2960.11)(610.7738, 11408.31)(611.7775, 2767.91) FindByMolecularFeature 2
621.6496@0.884 621.6496@0.884 - 621.6496 0.884 (620.6435, 3256.8)(621.6495, 1321.08)(622.6256, 2926.73) FindByMolecularFeature 2
625.5492@0.8935 625.5492@0.8935 - 625.5492 0.8935 (624.5419, 6966.0)(625.539, 3573.09)(626.5379, 7216.84) FindByMolecularFeature 2
627.7147@0.8775 627.7147@0.8775 - 627.7147 0.8775 (626.7074, 9852.08)(627.7214, 1367.75)(628.6978, 5053.62) FindByMolecularFeature 2
628.1883@13.596001 628.1883@13.596001 + 628.1883 13.596001 (629.1956, 4488.28)(630.1937, 3314.96) FindByMolecularFeature 2
628.7645@6.9385 628.7645@6.9385 + 628.7645 6.9385 (629.7717, 7634.78)(630.7766, 3872.6) FindByMolecularFeature 2
629.7174@6.708 629.7174@6.708 + 629.7174 6.708 (630.7247, 34675.78)(631.7267, 2845.62) FindByMolecularFeature 2
653.5025@0.893 653.5025@0.893 - 653.5025 0.893 (1351.9991, 2062.56)(652.4955, 10287.15)(653.5137, 1691.86)(654.4975, 7086.91) FindByMolecularFeature 2
659.6693@0.88 659.6693@0.88 - 659.6693 0.88 (1378.364, 616.66)(658.662, 8421.56)(659.649, 1331.56)(660.6564, 4662.61) FindByMolecularFeature 2
661.667@0.88 661.667@0.88 - 661.667 0.88 (660.6598, 6835.22)(661.6647, 1685.34)(662.6591, 3280.98) FindByMolecularFeature 2
669.6998@0.88 669.6998@0.88 - 669.6998 0.88 (668.6925, 9473.0)(669.6848, 1853.46)(670.6835, 4943.19)(671.6944, 1900.55) FindByMolecularFeature 2
671.6918@0.87950003 671.6918@0.87950003 - 671.6918 0.87950003 (670.6845, 5315.73)(671.6948, 1500.54)(672.6838, 3064.67) FindByMolecularFeature 2
679.7285@0.877 679.7285@0.877 - 679.7285 0.877 (678.7213, 10201.56)(679.7182, 1791.2)(680.7164, 4910.32) FindByMolecularFeature 2
697.4833@0.89049995 697.4833@0.89049995 - 697.4833 0.89049995 (696.476, 6890.0)(697.4772, 1250.02)(698.4734, 3319.7) FindByMolecularFeature 2
6-Acetamido-3-oxohexanoate +3.263 6-Acetamido-3-oxohexanoate [ C8 H13 N O4, overall=34.62, db=34.62, KEGG ID=C03682, METLIN ID=66023 ] 6-Acetamido-3-oxohexanoate +3.263 + 187.0861 3.263 34.62 C03682 (210.0754, 4005.12)(188.0932, 2372.32) FindByMolecularFeature C8 H13 N O4 2
6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione 6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione [ C21 H28 F2 O3, overall=84.28, db=84.28, KEGG ID=C15381, METLIN ID=70851 ] 6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione - 366.2005 7.432 84.28 C15381 (365.1932, 7910.9)(366.1961, 1861.25) FindByMolecularFeature C21 H28 F2 O3 2
6alpha-Fluoropregn-4-ene-3,11,20-trione 6alpha-Fluoropregn-4-ene-3,11,20-trione [ C21 H27 F O3, overall=27.19, db=27.19, KEGG ID=C15327, METLIN ID=70800 ] 6alpha-Fluoropregn-4-ene-3,11,20-trione + 346.1915 5.7939997 27.19 C15327 (347.2005, 1869.89)(364.2253, 9955.37)(710.4171, 1880.29) FindByMolecularFeature C21 H27 F O3 2
6-C-Glucopyranosyl-8-C-arabinopyranosyltricin 6-C-Glucopyranosyl-8-C-arabinopyranosyltricin [ C28 H32 O16, overall=40.58, db=40.58, Lipid ID=LMPK12110855, METLIN ID=49283 ] 6-C-Glucopyranosyl-8-C-arabinopyranosyltricin + 646.147 6.8135 40.58 (647.1543, 22240.31)(648.1591, 1524.5) FindByMolecularFeature C28 H32 O16 2 LMPK12110855
6'-Dehydro-6'-oxoparomamine 6'-Dehydro-6'-oxoparomamine [ C12 H23 N3 O7, overall=40.17, db=40.17, KEGG ID=C17583, METLIN ID=71792 ] 6'-Dehydro-6'-oxoparomamine + 338.1837 4.5255003 40.17 C17583 (339.191, 4500.46)(340.1882, 1995.34) FindByMolecularFeature C12 H23 N3 O7 2
6-hydroxy caproic acid 6-hydroxy caproic acid [ C6 H12 O3, overall=87.44, db=87.44, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ] 6-hydroxy caproic acid + 132.0788 3.0019999 87.44 C06103 (115.0754, 6797.34)(133.086, 55470.21)(134.0896, 4183.78) FindByMolecularFeature C6 H12 O3 2 LMFA01050015
6-Hydroxydexamethasone 6-Hydroxydexamethasone [ C22 H29 F O6, overall=86.28, db=86.28, CAS ID=55879-47-5, METLIN ID=613 ] 55879-47-5 6-Hydroxydexamethasone + 430.1778 3.1365 86.28 (431.185, 28468.19)(432.1893, 6713.15)(433.1877, 2685.58) FindByMolecularFeature C22 H29 F O6 2
6-Hydroxyluteolin 6-glucoside-3'-rhamnoside +10.426001 6-Hydroxyluteolin 6-glucoside-3'-rhamnoside [ C27 H30 O16, overall=63.13, db=63.13, Lipid ID=LMPK12111188, METLIN ID=49613 ] 6-Hydroxyluteolin 6-glucoside-3'-rhamnoside +10.426001 + 627.177 10.426001 63.13 (628.1843, 6663.23)(629.1874, 1765.92) FindByMolecularFeature C27 H30 O16 2 LMPK12111188
6-Hydroxymelatonin +3.1295 6-Hydroxymelatonin [ C13 H16 N2 O3, overall=55.69, db=55.69, CAS ID=2208-41-5, KEGG ID=C05643, METLIN ID=7013, HMP ID=HMDB04081 ] 2208-41-5 6-Hydroxymelatonin +3.1295 + 248.1167 3.1295 55.69 C05643 (249.124, 6595.25)(250.1284, 2169.0)(266.1509, 2305.31) FindByMolecularFeature C13 H16 N2 O3 2 HMDB04081
6'-Hydroxymethylsimvastatin 6'-Hydroxymethylsimvastatin [ C25 H38 O6, overall=97.73, db=97.73, CAS ID=114883-29-3, METLIN ID=2454 ] 114883-29-3 6'-Hydroxymethylsimvastatin - 480.2718 6.8975 97.73 (959.5386, 325314.25)(960.5414, 189636.69)(961.5441, 62186.7)(962.5469, 15981.91)(963.5493, 3373.58)(479.2642, 681944.06)(480.2672, 203601.97)(481.2705, 41690.5)(482.2743, 5530.95)(483.2804, 1146.58) FindByMolecularFeature C25 H38 O6 2
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate -3.405 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=47.56, db=47.56, KEGG ID=C04584, METLIN ID=66215 ] 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate -3.405 - 151.027 3.405 47.56 C04584 (150.02, 1178.65)(210.0409, 4374.99) FindByMolecularFeature C7 H5 N O3 2
6-Methylmercaptopurine -1.0715001 6-Methylmercaptopurine [ C6 H6 N4 S, overall=81.71, db=81.71, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ] 50-66-8 6-Methylmercaptopurine -1.0715001 - 212.0352 1.0715001 81.71 C16614 (211.0279, 11707.3)(212.0312, 807.44)(213.0282, 842.87) FindByMolecularFeature C6 H6 N4 S 2
6-Methylmercaptopurine -4.1535 6-Methylmercaptopurine [ C6 H6 N4 S, overall=81.00, db=81.00, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ] 50-66-8 6-Methylmercaptopurine -4.1535 - 212.0351 4.1535 81 C16614 (211.0278, 23647.05)(212.0314, 1746.38)(213.0247, 1785.25) FindByMolecularFeature C6 H6 N4 S 2
6-Oxocineole 6-Oxocineole [ C10 H16 O2, overall=54.98, db=54.98, KEGG ID=C00848, METLIN ID=41067 ] 6-Oxocineole + 168.1151 5.2735 54.98 C00848 (151.1107, 3819.91)(152.1137, 1188.62)(169.1228, 10047.75)(170.1211, 2373.41) FindByMolecularFeature C10 H16 O2 2
6-piperazin-1-yl-Isoquinoline 6-piperazin-1-yl-Isoquinoline [ C13 H15 N3, overall=69.96, db=69.96, CAS ID=936643-77-5, METLIN ID=45047 ] 936643-77-5 6-piperazin-1-yl-Isoquinoline + 230.1526 10.577499 69.96 (231.1601, 5383.08)(232.1615, 1294.41) FindByMolecularFeature C13 H15 N3 2
6Z,11Z-octadecadienoic acid +12.1915 6Z,11Z-octadecadienoic acid [ C18 H32 O2, overall=63.19, db=63.19, METLIN ID=34995 ] 6Z,11Z-octadecadienoic acid +12.1915 + 280.2408 12.1915 63.19 (281.248, 8036.56)(282.2514, 2862.79) FindByMolecularFeature C18 H32 O2 2
6Z-hexadecenoic acid 6Z-hexadecenoic acid [ C16 H30 O2, overall=67.98, db=67.98, METLIN ID=34931 ] 6Z-hexadecenoic acid + 254.2256 11.3015 67.98 (255.2329, 5876.48)(256.2348, 1566.68) FindByMolecularFeature C16 H30 O2 2
7-(3-Methylbut-2-enyl)-L-tryptophan 7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=45.02, db=45.02, KEGG ID=C19767, METLIN ID=73344 ] 7-(3-Methylbut-2-enyl)-L-tryptophan + 272.1531 7.3995 45.02 C19767 (273.1604, 6547.87)(274.1665, 2726.57)(545.3132, 4547.71)(546.3177, 1928.32) FindByMolecularFeature C16 H20 N2 O2 2
7,8-Dihydro-14-hydroxynormorphine +6.394 7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=72.67, db=72.67, CAS ID=58477-92-2, METLIN ID=1401 ] 58477-92-2 7,8-Dihydro-14-hydroxynormorphine +6.394 + 306.1582 6.394 72.67 (307.1655, 7953.16)(308.1715, 1991.22)(309.1627, 628.71) FindByMolecularFeature C16 H19 N O4 2
7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid 7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid [ C22 H32 O4, overall=65.29, db=65.29, Lipid ID=LMFA01020290, METLIN ID=45769 ] 7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid + 360.2285 9.6675 65.29 (361.2358, 5442.88)(362.2429, 1749.15) FindByMolecularFeature C22 H32 O4 2 LMFA01020290
701.4785@0.892 701.4785@0.892 - 701.4785 0.892 (700.4712, 4038.36)(701.4696, 2902.19)(702.4676, 3937.76) FindByMolecularFeature 2
705.4928@0.891 705.4928@0.891 - 705.4928 0.891 (1409.9729, 1043.97)(704.4796, 3318.63)(705.4835, 2114.83)(706.4739, 3308.77) FindByMolecularFeature 2
713.4673@0.8915 713.4673@0.8915 - 713.4673 0.8915 (1471.9285, 752.03)(712.456, 4197.43)(713.4764, 2599.47)(714.4675, 3199.09) FindByMolecularFeature 2
717.6285@0.88 717.6285@0.88 - 717.6285 0.88 (716.6212, 6547.15)(717.6193, 2050.42)(718.6206, 4753.51) FindByMolecularFeature 2
719.6253@0.88199997 719.6253@0.88199997 - 719.6253 0.88199997 (718.618, 2925.69)(719.6132, 1501.21)(720.5945, 2313.53) FindByMolecularFeature 2
72.0766@0.84 72.0766@0.84 + 72.0766 0.84 (73.0839, 2364.68)(90.1105, 2531.99) FindByMolecularFeature 2
724.5651@10.5945 724.5651@10.5945 - 724.5651 10.5945 (723.557, 1387.77)(724.5607, 1047.49) FindByMolecularFeature 2
736.7707@6.5785 736.7707@6.5785 + 736.7707 6.5785 (737.778, 7371.6)(738.7832, 2546.86) FindByMolecularFeature 2
773.5884@0.88049996 773.5884@0.88049996 - 773.5884 0.88049996 (772.5811, 2401.0)(773.5708, 2079.02)(774.5817, 3516.2) FindByMolecularFeature 2
776.4375@0.8925 776.4375@0.8925 - 776.4375 0.8925 (775.4305, 4241.86)(776.4418, 3518.73)(777.4454, 2352.14) FindByMolecularFeature 2
777.5853@0.882 777.5853@0.882 - 777.5853 0.882 (776.5781, 2698.94)(777.5722, 2117.14)(778.5694, 2246.19) FindByMolecularFeature 2
784.4478@0.90250003 784.4478@0.90250003 + 784.4478 0.90250003 (807.4355, 6566.25)(808.457, 5177.92)(809.4353, 7690.1)(802.4899, 5621.79)(803.5088, 1967.51)(804.4784, 5856.04) FindByMolecularFeature 2
7-Cyano-7-deazaguanine 7-Cyano-7-deazaguanine [ C7 H5 N5 O, overall=46.83, db=46.83, KEGG ID=C15996, METLIN ID=71122 ] 7-Cyano-7-deazaguanine + 175.049 1.331 46.83 C15996 (158.0452, 3866.98)(198.0388, 1567.77)(176.0563, 16193.18) FindByMolecularFeature C7 H5 N5 O 2
7H-Dibenzo[c,g]carbazole 7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=47.07, db=47.07, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ] 194-59-2 7H-Dibenzo[c,g]carbazole + 125.0381 1.399 47.07 C19221 (143.071, 9963.13)(268.1117, 10457.86) FindByMolecularFeature C20 H13 N 2
7-Methylinosine 7-Methylinosine [ C11 H15 N4 O5, overall=79.64, db=79.64, CAS ID=20245-33-4, METLIN ID=58191, HMP ID=HMDB03950 ] 20245-33-4 7-Methylinosine - 238.1046 1.3875 79.64 (237.0963, 1271.34)(283.1029, 11832.75)(284.1082, 1645.87) FindByMolecularFeature C11 H15 N4 O5 2 HMDB03950
7-O-Demethylterazosin 7-O-Demethylterazosin [ C18 H23 N5 O4, overall=76.19, db=76.19, CAS ID=105356-90-9, METLIN ID=2722 ] 105356-90-9 7-O-Demethylterazosin + 390.1999 3.949 76.19 (391.2072, 11385.48)(392.2115, 2781.61) FindByMolecularFeature C18 H23 N5 O4 2
7-Oxoheptanoic acid -3.263 7-Oxoheptanoic acid [ C7 H12 O3, overall=99.81, db=99.81, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid -3.263 - 144.0788 3.263 99.81 C16590 (287.1546, 965.66)(143.0715, 209596.1)(144.0747, 15717.66)(145.0763, 2017.99) FindByMolecularFeature C7 H12 O3 2
7-Sulfocholic acid -7.0975 7-Sulfocholic acid [ C24 H40 O8 S, overall=90.80, db=90.80, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -7.0975 - 488.2427 7.0975 90.8 (487.2354, 9253.36)(488.2386, 2852.8)(489.2376, 1063.26) FindByMolecularFeature C24 H40 O8 S 2 HMDB02421 LMST04010444
8,9,10,11-Tetrafluoro-8E,10E-dodecadien-1-ol 8,9,10,11-Tetrafluoro-8E,10E-dodecadien-1-ol [ C12 H18 F4 O, overall=44.41, db=44.41, Lipid ID=LMFA05000168, METLIN ID=46119 ] 8,9,10,11-Tetrafluoro-8E,10E-dodecadien-1-ol + 254.1293 3.6005 44.41 (277.1209, 1765.01)(255.1351, 2555.09)(272.1623, 2948.88) FindByMolecularFeature C12 H18 F4 O 2 LMFA05000168
811.6705@13.74 811.6705@13.74 + 811.6705 13.74 (812.6778, 1847.3)(813.6806, 1434.13)(814.6839, 1637.18) FindByMolecularFeature 2
811.8263@6.731 811.8263@6.731 + 811.8263 6.731 (812.8336, 11368.58)(813.8374, 1793.68) FindByMolecularFeature 2
821.6776@0.90199995 821.6776@0.90199995 - 821.6776 0.90199995 (820.6761, 1552.6)(821.6768, 991.03)(822.6732, 1202.8) FindByMolecularFeature 2
823.3989@0.893 823.3989@0.893 - 823.3989 0.893 (822.3916, 8143.26)(823.4109, 4483.32)(824.3778, 13348.4)(825.4023, 3694.87) FindByMolecularFeature 2
842.3831@0.8915 842.3831@0.8915 - 842.3831 0.8915 (841.3758, 4574.66)(842.3698, 4278.59)(843.3757, 2131.02) FindByMolecularFeature 2
849.3686@0.89 849.3686@0.89 - 849.3686 0.89 (848.3613, 4913.54)(849.3658, 2725.41)(850.3828, 3935.7)(851.3696, 1808.99)(852.3746, 3867.04)(853.3705, 1664.61)(854.3726, 3728.26) FindByMolecularFeature 2
857.3722@0.89049995 857.3722@0.89049995 - 857.3722 0.89049995 (856.3649, 4023.93)(857.3645, 2657.91)(858.3507, 3112.71) FindByMolecularFeature 2
875.3576@0.891 875.3576@0.891 - 875.3576 0.891 (874.3504, 2008.07)(875.3524, 1138.49)(876.3558, 2042.96) FindByMolecularFeature 2
878.3559@0.8915 878.3559@0.8915 - 878.3559 0.8915 (877.3486, 2405.85)(878.3526, 2783.49)(879.3456, 2337.27) FindByMolecularFeature 2
885.3592@0.8885 885.3592@0.8885 - 885.3592 0.8885 (884.358, 3037.95)(885.3594, 2421.18)(886.366, 3017.1) FindByMolecularFeature 2
887.3473@0.89049995 887.3473@0.89049995 - 887.3473 0.89049995 (886.3423, 3142.49)(887.3475, 2311.95)(888.3368, 3314.85) FindByMolecularFeature 2
89.0519@5.262 89.0519@5.262 + 89.0519 5.262 (107.0854, 5483.0)(196.1379, 2021.8)(179.1071, 1113.03) FindByMolecularFeature 2
8E-Heptadecenedioic acid +11.581 8E-Heptadecenedioic acid [ C17 H30 O4, overall=42.25, db=42.25, Lipid ID=LMFA01170053, METLIN ID=74925 ] 8E-Heptadecenedioic acid +11.581 + 298.2159 11.581 42.25 (321.2049, 2853.92)(316.25, 2173.29) FindByMolecularFeature C17 H30 O4 2 LMFA01170053
8-hydroxy caprylic acid +3.854 8-hydroxy caprylic acid [ C8 H16 O3, overall=48.57, db=48.57, Lipid ID=LMFA01050023, METLIN ID=35405 ] 8-hydroxy caprylic acid +3.854 + 160.1105 3.854 48.57 (183.1009, 2243.94)(161.1178, 5312.31)(162.123, 1960.35) FindByMolecularFeature C8 H16 O3 2 LMFA01050023
8-hydroxy caprylic acid +4.2195 8-hydroxy caprylic acid [ C8 H16 O3, overall=38.51, db=38.51, Lipid ID=LMFA01050023, METLIN ID=35405 ] 8-hydroxy caprylic acid +4.2195 + 160.1107 4.2195 38.51 (183.1005, 4096.15)(161.1177, 2990.92) FindByMolecularFeature C8 H16 O3 2 LMFA01050023
8-Methoxykynurenate 8-Methoxykynurenate [ C11 H9 N O4, overall=72.27, db=72.27, CAS ID=, KEGG ID=C05830, METLIN ID=63556 ] 8-Methoxykynurenate + 219.054 1.6240001 72.27 C05830 (220.0613, 9722.54)(221.0675, 990.01)(237.0884, 2878.9) FindByMolecularFeature C11 H9 N O4 2
8Z-heptadecenoic acid -13.0085 8Z-heptadecenoic acid [ C17 H32 O2, overall=60.43, db=60.43, METLIN ID=34952 ] 8Z-heptadecenoic acid -13.0085 - 268.2394 13.0085 60.43 (267.2321, 3158.83)(268.2358, 1133.43) FindByMolecularFeature C17 H32 O2 2
9,10-Dihydrokadsurenone 9,10-Dihydrokadsurenone [ C21 H26 O5, overall=44.16, db=44.16, KEGG ID=C11053, METLIN ID=68798 ] 9,10-Dihydrokadsurenone + 358.1786 3.4155 44.16 C11053 (341.1784, 1501.63)(359.1842, 3031.14) FindByMolecularFeature C21 H26 O5 2
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid [ C18 H34 O6, overall=62.12, db=62.12, Lipid ID=LMFA01050123, METLIN ID=74513 ] 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid + 368.2175 10.016 62.12 (369.2248, 5142.13)(370.2287, 1926.93) FindByMolecularFeature C18 H34 O6 2 LMFA01050123
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +13.754 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid [ C18 H34 O6, overall=57.21, db=57.21, Lipid ID=LMFA01050123, METLIN ID=74513 ] 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +13.754 + 368.2192 13.754 57.21 (369.2247, 3406.78)(370.2297, 1485.23) FindByMolecularFeature C18 H34 O6 2 LMFA01050123
9,10-Epoxy-18-hydroxystearate 9,10-Epoxy-18-hydroxystearate [ C18 H34 O4, overall=82.31, db=82.31, KEGG ID=C19620, METLIN ID=73267 ] 9,10-Epoxy-18-hydroxystearate - 314.2448 10.1055 82.31 C19620 (313.2375, 9787.61)(314.2407, 2003.72) FindByMolecularFeature C18 H34 O4 2
9,12-dioxo-dodecanoic acid -5.3245 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=81.26, db=81.26, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -5.3245 - 228.1357 5.3245 81.26 (227.1285, 10829.2)(228.1318, 1908.49) FindByMolecularFeature C12 H20 O4 2 LMFA01060092
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=71.79, db=71.79, METLIN ID=35499 ] 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid - 404.2758 7.733 71.79 (403.2686, 6096.75)(404.2721, 1723.18) FindByMolecularFeature C20 H38 O5 2
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.48 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=80.01, db=80.01, METLIN ID=35499 ] 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.48 + 375.2977 10.48 80.01 (376.3049, 17654.08)(377.308, 4446.26) FindByMolecularFeature C20 H38 O5 2
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.563 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=84.24, db=84.24, METLIN ID=35499 ] 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid +10.563 + 375.2987 10.563 84.24 (376.306, 22121.46)(377.3093, 4924.01) FindByMolecularFeature C20 H38 O5 2
905.351@0.89 905.351@0.89 - 905.351 0.89 (904.3437, 2480.14)(905.3372, 1724.41)(906.3349, 2686.78) FindByMolecularFeature 2
907.3389@0.8915 907.3389@0.8915 - 907.3389 0.8915 (906.3316, 2952.22)(907.3256, 1730.51)(908.3302, 2928.48)(909.3356, 1398.5)(910.3342, 3321.23) FindByMolecularFeature 2
920.3697@3.966 920.3697@3.966 + 920.3697 3.966 (921.377, 2623.44)(922.3839, 2012.16) FindByMolecularFeature 2
923.3397@0.89 923.3397@0.89 - 923.3397 0.89 (922.3325, 2687.87)(923.3289, 1357.2)(924.327, 3213.85)(925.3263, 1692.41)(926.3191, 3987.61)(927.3231, 1870.36) FindByMolecularFeature 2
929.3288@0.89199996 929.3288@0.89199996 - 929.3288 0.89199996 (928.3215, 3063.58)(929.3244, 1936.77)(930.3278, 2575.95) FindByMolecularFeature 2
935.3129@0.89 935.3129@0.89 - 935.3129 0.89 (934.3093, 2746.08)(935.3055, 1673.52)(936.3096, 2684.89)(980.3071, 2802.46)(981.3048, 2310.22)(982.2883, 2853.98) FindByMolecularFeature 2
947.3149@0.89049995 947.3149@0.89049995 - 947.3149 0.89049995 (946.3076, 1657.92)(947.3112, 1337.66)(948.315, 1505.4) FindByMolecularFeature 2
950.3163@0.8895 950.3163@0.8895 - 950.3163 0.8895 (949.3045, 2404.87)(950.3096, 2221.97)(951.3105, 1581.28) FindByMolecularFeature 2
96.0952@10.6165 96.0952@10.6165 + 96.0952 10.6165 (119.0856, 1974.43)(215.1797, 3147.75) FindByMolecularFeature 2
966.5796@6.377 966.5796@6.377 + 966.5796 6.377 (967.5869, 2828.8)(968.5874, 2588.14) FindByMolecularFeature 2
967.008@0.80050004 967.008@0.80050004 - 967.008 0.80050004 (966.0007, 25492.32)(967.0038, 4510.77)(968.0042, 590.2) FindByMolecularFeature 2
968.8385@0.8925 968.8385@0.8925 - 968.8385 0.8925 (967.8312, 1895.51)(968.8337, 1687.39)(969.8395, 2055.17) FindByMolecularFeature 2
969.8327@0.89049995 969.8327@0.89049995 - 969.8327 0.89049995 (968.8255, 3019.71)(969.8337, 3290.92)(970.8353, 2537.16) FindByMolecularFeature 2
97.9769@0.9 97.9769@0.9 - 97.9769 0.9 (96.9694, 23722.45)(78.9591, 65326.11) FindByMolecularFeature 2
973.3127@0.89049995 973.3127@0.89049995 - 973.3127 0.89049995 (972.2962, 2054.09)(973.2805, 1091.64)(974.306, 1910.7)(975.3329, 1099.32) FindByMolecularFeature 2
978.821@0.8915 978.821@0.8915 - 978.821 0.8915 (977.8137, 2806.0)(978.8143, 2434.73)(979.8287, 2074.61) FindByMolecularFeature 2
980.8211@0.89049995 980.8211@0.89049995 - 980.8211 0.89049995 (979.8138, 1851.39)(980.8227, 1989.95)(981.809, 2190.92) FindByMolecularFeature 2
982.8086@0.89049995 982.8086@0.89049995 - 982.8086 0.89049995 (981.8013, 1871.45)(982.7965, 1450.48)(983.7944, 1577.5) FindByMolecularFeature 2
997.2936@0.89 997.2936@0.89 - 997.2936 0.89 (996.2863, 2365.8)(997.2812, 2211.86)(998.2826, 3274.67)(999.2818, 2404.15)(1000.2776, 2880.99) FindByMolecularFeature 2
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione [ C21 H29 F O6, overall=76.67, db=76.67, CAS ID=337-02-0, KEGG ID=C14638, METLIN ID=70225 ] 337-02-0 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione - 396.1958 8.2075 76.67 C14638 (395.1883, 6645.4)(396.1918, 1879.75) FindByMolecularFeature C21 H29 F O6 2
9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3-one 9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3-one [ C20 H27 F O3, overall=61.03, db=61.03, CAS ID=3801-25-0, KEGG ID=C15092, METLIN ID=70585 ] 3801-25-0 9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3-one + 356.177 3.918 61.03 C15092 (357.1843, 9849.67)(358.1921, 3042.27)(359.184, 1253.89) FindByMolecularFeature C20 H27 F O3 2
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.4835 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=97.89, db=97.89, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +7.4835 + 346.2357 7.4835 97.89 (369.2252, 32225.99)(370.2285, 7009.01)(371.2327, 1475.02)(347.2427, 16252.5)(348.2464, 3727.67)(364.2693, 15057.9)(365.2717, 3129.47) FindByMolecularFeature C18 H34 O6 2 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.7985 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=68.03, db=68.03, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +9.7985 + 363.2621 9.7985 68.03 (346.2589, 4249.95)(347.2611, 1637.64)(364.2694, 6822.78)(365.2707, 2002.35) FindByMolecularFeature C18 H34 O6 2 LMFA01040012
9-hydroxy-16-oxo-hexadecanoic acid 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=47.55, db=47.55, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid + 321.2511 9.8015 47.55 (304.2481, 3752.63)(322.2566, 2876.33)(323.2578, 1359.78) FindByMolecularFeature C16 H30 O4 2 LMFA01170059
9-hydroxy-hexadecan-1,16-dioic acid +8.031 9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=82.44, db=82.44, Lipid ID=LMFA01170057, METLIN ID=74927 ] 9-hydroxy-hexadecan-1,16-dioic acid +8.031 + 302.2095 8.031 82.44 (325.1986, 19310.76)(326.2028, 4011.26)(303.217, 9805.47)(304.2189, 2749.55)(320.2432, 4051.69) FindByMolecularFeature C16 H30 O5 2 LMFA01170057
9-hydroxy-hexadecan-1,16-dioic acid -7.9709997 9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=97.18, db=97.18, Lipid ID=LMFA01170057, METLIN ID=74927 ] 9-hydroxy-hexadecan-1,16-dioic acid -7.9709997 - 302.2085 7.9709997 97.18 (301.2013, 27999.41)(302.2052, 5535.94)(303.2078, 687.33) FindByMolecularFeature C16 H30 O5 2 LMFA01170057
9-Hydroxyrisperidone -7.875 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.94, db=79.94, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -7.875 - 486.2275 7.875 79.94 (485.2202, 4755.96)(486.2232, 1166.17) FindByMolecularFeature C23 H27 F N4 O3 2
9R,10S,18-trihydroxy-stearic acid +10.6075 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=63.80, db=63.80, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid +10.6075 + 332.258 10.6075 63.8 (355.2481, 3907.5)(356.2545, 1863.12)(350.2898, 4139.71)(351.2936, 1480.21) FindByMolecularFeature C18 H36 O5 2 LMFA02000006
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.7365 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=56.62, db=56.62, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.7365 + 330.2405 9.7365 56.62 (353.2299, 5260.49)(354.2355, 1988.18)(348.2721, 1608.92) FindByMolecularFeature C18 H34 O5 2
9S,12S,13S-trihydroxy-10E-octadecenoic acid -8.062 9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=83.65, db=83.65, KEGG ID=C14833, METLIN ID=36021 ] 9S,12S,13S-trihydroxy-10E-octadecenoic acid -8.062 - 330.2401 8.062 83.65 C14833 (329.2328, 6007.03)(330.2357, 1199.25) FindByMolecularFeature C18 H34 O5 2
9Z,11-Dodecadien-1-ol +10.6035 9Z,11-Dodecadien-1-ol [ C12 H22 O, overall=46.28, db=46.28, Lipid ID=LMFA05000157, METLIN ID=46108 ] 9Z,11-Dodecadien-1-ol +10.6035 + 182.1674 10.6035 46.28 (183.1735, 1409.24)(200.2014, 2787.96) FindByMolecularFeature C12 H22 O 2 LMFA05000157
Acalyphin Acalyphin [ C14 H20 N2 O9, overall=69.85, db=69.85, CAS ID=81861-72-5, KEGG ID=C08324, METLIN ID=66904 ] 81861-72-5 Acalyphin - 406.122 1.6394999 69.85 C08324 (405.1147, 3881.18)(406.1166, 687.91)(407.1252, 606.22) FindByMolecularFeature C14 H20 N2 O9 2
Acarbose (M8) +1.3975 Acarbose (M8) [ C12 H23 N O9, overall=63.17, db=63.17, CAS ID=, METLIN ID=766 ] Acarbose (M8) +1.3975 + 325.1378 1.3975 63.17 (308.1331, 1895.95)(326.1455, 3715.58)(327.1452, 1386.68)(328.1509, 1477.75)(343.1686, 2627.12) FindByMolecularFeature C12 H23 N O9 2
Acebutolol +4.1730003 Acebutolol [ C18 H28 N2 O4, overall=60.25, db=60.25, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ] 37517-30-9 Acebutolol +4.1730003 + 358.1855 4.1730003 60.25 C06803 (359.1928, 8591.17)(360.1971, 3033.69) FindByMolecularFeature C18 H28 N2 O4 2
Acebutolol +5.1855 Acebutolol [ C18 H28 N2 O4, overall=73.46, db=73.46, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ] 37517-30-9 Acebutolol +5.1855 + 336.2051 5.1855 73.46 C06803 (337.2123, 7070.89)(338.2155, 2064.88) FindByMolecularFeature C18 H28 N2 O4 2
Acesulfame-K +0.839 Acesulfame-K [ C4 H5 N O4 S, overall=61.03, db=61.03, CAS ID=55589-62-3, METLIN ID=73544 ] 55589-62-3 Acesulfame-K +0.839 + 180.0218 0.839 61.03 (181.0291, 13018.86)(182.0316, 1566.98) FindByMolecularFeature C4 H5 N O4 S 2
Acetone cyanohydrin -1.3870001 Acetone cyanohydrin [ C4 H7 N O, overall=47.62, db=47.62, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ] 75-86-5 Acetone cyanohydrin -1.3870001 - 85.0531 1.3870001 47.62 C02659 (229.1183, 841.56)(84.0455, 2727.85) FindByMolecularFeature C4 H7 N O 2
Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid [ C17 H28 O2, overall=72.80, db=72.80, Lipid ID=LMFA01030482, METLIN ID=74139 ] Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid + 286.1898 4.2525 72.8 (287.1971, 7139.88)(288.2016, 1838.4) FindByMolecularFeature C17 H28 O2 2 LMFA01030482
Acetylpyruvate -1.3829999 Acetylpyruvate [ C5 H6 O4, overall=47.16, db=47.16, KEGG ID=C02132, METLIN ID=65719 ] Acetylpyruvate -1.3829999 - 130.0269 1.3829999 47.16 C02132 (129.0196, 4700.85)(189.0407, 2161.39) FindByMolecularFeature C5 H6 O4 2
Acremoauxin A +4.6759996 Acremoauxin A [ C16 H21 N O6, overall=24.18, db=24.18, CAS ID=125537-93-1, KEGG ID=C08468, METLIN ID=67000 ] 125537-93-1 Acremoauxin A +4.6759996 + 323.1399 4.6759996 24.18 C08468 (346.1261, 2093.32)(324.1473, 3126.07) FindByMolecularFeature C16 H21 N O6 2
Ac-Tyr-OEt +1.6259999 Ac-Tyr-OEt [ C13 H17 N O4, overall=46.54, db=46.54, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +1.6259999 + 251.116 1.6259999 46.54 C01657 (252.1189, 2529.97)(269.1501, 4844.37) FindByMolecularFeature C13 H17 N O4 2
Ac-Tyr-OEt +3.5585 Ac-Tyr-OEt [ C13 H17 N O4, overall=97.63, db=97.63, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +3.5585 + 251.1165 3.5585 97.63 C01657 (274.1051, 3851.99)(252.1238, 1065205.4)(253.127, 152931.6)(254.1293, 19873.53) FindByMolecularFeature C13 H17 N O4 2
Aflatoxin B1exo-8,9-epoxide-GSH Aflatoxin B1exo-8,9-epoxide-GSH [ C27 H29 N3 O13 S, overall=54.01, db=54.01, Lipid ID=LMPK10000005, KEGG ID=C11278, METLIN ID=41053 ] Aflatoxin B1exo-8,9-epoxide-GSH + 635.1405 6.791 54.01 C11278 (636.1478, 21771.04)(637.1485, 1326.92) FindByMolecularFeature C27 H29 N3 O13 S 2 LMPK10000005
AFMK AFMK [ C13 H16 N2 O4, overall=84.79, db=84.79, CAS ID=52450-38-1, KEGG ID=C05642, METLIN ID=44788 ] 52450-38-1 AFMK - 264.1104 4.677 84.79 C05642 (263.1031, 11455.15)(264.1067, 1569.99) FindByMolecularFeature C13 H16 N2 O4 2
AG-183 AG-183 [ C13 H8 N4 O3, overall=75.42, db=75.42, CAS ID=122520-90-5, METLIN ID=45250 ] 122520-90-5 AG-183 + 290.0425 3.0904999 75.42 (291.0497, 13665.48)(292.0532, 1842.53)(293.053, 1581.93) FindByMolecularFeature C13 H8 N4 O3 2
AG-99 AG-99 [ C10 H8 N2 O3, overall=60.40, db=60.40, CAS ID=122520-85-8, METLIN ID=45248 ] 122520-85-8 AG-99 + 221.0816 3.994 60.4 (222.0888, 19239.81)(223.0927, 3887.43) FindByMolecularFeature C10 H8 N2 O3 2
Agaritine Agaritine [ C12 H17 N3 O4, overall=36.08, db=36.08, CAS ID=2757-90-6, KEGG ID=C01550, METLIN ID=65610 ] 2757-90-6 Agaritine + 284.1482 1.0005 36.08 C01550 (285.1555, 7620.06)(286.1467, 2057.07) FindByMolecularFeature C12 H17 N3 O4 2
Agecorynin D Agecorynin D [ C19 H18 O9, overall=17.88, db=17.88, Lipid ID=LMPK12111500, METLIN ID=49922 ] Agecorynin D + 390.0985 3.4229999 17.88 (803.1879, 1253.09)(391.1065, 2251.43)(781.2017, 1697.07) FindByMolecularFeature C19 H18 O9 2 LMPK12111500
Agomelatine +4.6025 Agomelatine [ C15 H17 N O2, overall=76.04, db=76.04, CAS ID=138112-76-2, METLIN ID=45489 ] 138112-76-2 Agomelatine +4.6025 + 243.1266 4.6025 76.04 (244.1339, 11482.13)(245.1371, 2683.34) FindByMolecularFeature C15 H17 N O2 2
ajugalactone -7.16 ajugalactone [ C29 H40 O8, overall=69.60, db=69.60, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ] ajugalactone -7.16 - 516.2742 7.16 69.6 C08810 (515.267, 3830.79)(516.2706, 1283.44) FindByMolecularFeature C29 H40 O8 2 LMST01040152
ajugalactone -7.6295 ajugalactone [ C29 H40 O8, overall=63.78, db=63.78, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ] ajugalactone -7.6295 - 516.2752 7.6295 63.78 C08810 (515.2665, 3557.07)(516.2702, 1488.77) FindByMolecularFeature C29 H40 O8 2 LMST01040152
Akeboside Ste Akeboside Ste [ C47 H76 O16, overall=60.26, db=60.26, KEGG ID=C17548, METLIN ID=71776 ] Akeboside Ste + 896.5179 7.78 60.26 C17548 (897.5251, 5378.12)(898.5273, 3031.97)(899.5253, 2877.97) FindByMolecularFeature C47 H76 O16 2
Akeboside Ste +9.078 Akeboside Ste [ C47 H76 O16, overall=67.42, db=67.42, KEGG ID=C17548, METLIN ID=71776 ] Akeboside Ste +9.078 + 896.5155 9.078 67.42 C17548 (897.5228, 18209.0)(898.5266, 9603.25)(899.5234, 7878.92) FindByMolecularFeature C47 H76 O16 2
AK-toxin I -6.929 AK-toxin I [ C23 H27 N O6, overall=66.36, db=66.36, CAS ID=85146-09-4, KEGG ID=C16787, METLIN ID=71341 ] 85146-09-4 AK-toxin I -6.929 - 413.1859 6.929 66.36 C16787 (412.1786, 18825.95)(413.183, 5547.74) FindByMolecularFeature C23 H27 N O6 2
AL 6598 AL 6598 [ C23 H39 Cl O5, overall=35.70, db=35.70, CAS ID=170291-06-2, METLIN ID=64825 ] 170291-06-2 AL 6598 + 430.2486 10.6075 35.7 (431.2559, 7340.95)(432.2691, 2674.31) FindByMolecularFeature C23 H39 Cl O5 2
Ala Asn Val Ala Asn Val [ C12 H22 N4 O5, overall=60.03, db=60.03, METLIN ID=17844 ] Ala Asn Val + 302.1563 5.8945 60.03 (325.143, 2419.98)(303.1635, 25286.35)(304.1692, 4706.09)(320.1869, 1339.47) FindByMolecularFeature C12 H22 N4 O5 2
Ala His His Ala His His [ C15 H21 N7 O4, overall=16.28, db=16.28, METLIN ID=21240 ] Ala His His + 363.1619 1.4 16.28 (346.1598, 2447.58)(386.1493, 1452.6)(364.1686, 3641.5) FindByMolecularFeature C15 H21 N7 O4 2
Ala Ile Ile Ala Ile Ile [ C15 H29 N3 O4, overall=83.27, db=83.27, METLIN ID=18363 ] Ala Ile Ile + 315.2161 4.5455 83.27 (338.205, 4111.2)(316.2234, 15003.37)(317.2251, 2882.87) FindByMolecularFeature C15 H29 N3 O4 2
Ala Pro Val Ala Pro Val [ C13 H23 N3 O4, overall=70.66, db=70.66, METLIN ID=20181 ] Ala Pro Val + 285.1699 1.2715 70.66 (286.1771, 10674.1)(287.1765, 2257.24)(303.2026, 5246.49) FindByMolecularFeature C13 H23 N3 O4 2
Ala Pro Val +3.966 Ala Pro Val [ C13 H23 N3 O4, overall=84.50, db=84.50, METLIN ID=20181 ] Ala Pro Val +3.966 + 285.1696 3.966 84.5 (308.1589, 5365.88)(309.1515, 1088.98)(310.1494, 1710.21)(286.1769, 17297.6)(287.1793, 2678.22) FindByMolecularFeature C13 H23 N3 O4 2
Ala Ser Val +1.6235 Ala Ser Val [ C11 H21 N3 O5, overall=45.57, db=45.57, METLIN ID=18575 ] Ala Ser Val +1.6235 + 297.1247 1.6235 45.57 (298.1366, 2803.6)(315.1595, 2339.57) FindByMolecularFeature C11 H21 N3 O5 2
Ala Trp +3.9575 Ala Trp [ C14 H17 N3 O3, overall=43.12, db=43.12, METLIN ID=23921 ] Ala Trp +3.9575 + 292.1542 3.9575 43.12 (293.161, 7285.0)(294.1559, 2328.43)(295.1626, 1960.83) FindByMolecularFeature C14 H17 N3 O3 2
Ala Trp +4.1359997 Ala Trp [ C14 H17 N3 O3, overall=64.48, db=64.48, METLIN ID=23921 ] Ala Trp +4.1359997 + 292.1545 4.1359997 64.48 (293.1618, 8123.73)(294.1617, 2139.76) FindByMolecularFeature C14 H17 N3 O3 2
Alanopine Alanopine [ C6 H11 N O4, overall=85.76, db=85.76, KEGG ID=C03210, METLIN ID=65929 ] Alanopine + 161.0691 0.98399997 85.76 C03210 (162.0764, 44465.28)(163.0799, 3853.84) FindByMolecularFeature C6 H11 N O4 2
Alanopine +1.402 Alanopine [ C6 H11 N O4, overall=47.54, db=47.54, KEGG ID=C03210, METLIN ID=65929 ] Alanopine +1.402 + 161.0685 1.402 47.54 C03210 (162.0762, 3768.13)(323.1421, 1772.52) FindByMolecularFeature C6 H11 N O4 2
Alfentanil -7.8500004 Alfentanil [ C21 H32 N6 O3, overall=66.41, db=66.41, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -7.8500004 - 476.2726 7.8500004 66.41 C08005 (475.2653, 2620.42)(476.2698, 884.86) FindByMolecularFeature C21 H32 N6 O3 2
Alfentanil -9.0605 Alfentanil [ C21 H32 N6 O3, overall=65.62, db=65.62, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -9.0605 - 476.2735 9.0605 65.62 C08005 (475.2662, 3008.42)(476.2688, 1136.52) FindByMolecularFeature C21 H32 N6 O3 2
Allogibberic acid Allogibberic acid [ C18 H20 O3, overall=43.19, db=43.19, CAS ID=427-79-2, KEGG ID=C09061, METLIN ID=67394 ] 427-79-2 Allogibberic acid + 284.1403 1.625 43.19 C09061 (267.1351, 3200.68)(285.1474, 4609.86) FindByMolecularFeature C18 H20 O3 2
Allogibberic acid +3.2175002 Allogibberic acid [ C18 H20 O3, overall=50.28, db=50.28, CAS ID=427-79-2, KEGG ID=C09061, METLIN ID=67394 ] 427-79-2 Allogibberic acid +3.2175002 + 284.14 3.2175002 50.28 C09061 (267.1402, 2359.4)(285.1465, 6268.28)(286.1426, 1226.3)(302.1759, 1363.87) FindByMolecularFeature C18 H20 O3 2
Allosamidine -6.9235 Allosamidine [ C25 H42 N4 O14, overall=42.98, db=42.98, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ] 103782-08-7 Allosamidine -6.9235 - 682.2947 6.9235 42.98 C05346 (681.2874, 2162.57)(682.2913, 989.05) FindByMolecularFeature C25 H42 N4 O14 2
alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone [ C24 H28 O5, overall=82.85, db=82.85, Lipid ID=LMPK12120572, METLIN ID=52374 ] alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone + 396.1936 10.1465 82.85 (397.2009, 11609.43)(398.2043, 2882.05) FindByMolecularFeature C24 H28 O5 2 LMPK12120572
alpha,alpha-dimethylallylcyclolobin +1.6240001 alpha,alpha-dimethylallylcyclolobin [ C21 H24 O5, overall=42.48, db=42.48, Lipid ID=LMPK12080008, METLIN ID=48253 ] alpha,alpha-dimethylallylcyclolobin +1.6240001 + 356.1643 1.6240001 42.48 (357.171, 1914.82)(374.199, 1777.47) FindByMolecularFeature C21 H24 O5 2 LMPK12080008
alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol [ C9 H13 N3 O2, overall=94.59, db=94.59, KEGG ID=C19581, METLIN ID=73243 ] alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol + 212.1281 3.2545 94.59 C19581 (213.1354, 133244.66)(214.1368, 15996.08)(215.1386, 3366.72) FindByMolecularFeature C9 H13 N3 O2 2
alpha-Amylcinnamaldehyde +3.296 alpha-Amylcinnamaldehyde [ C14 H18 O, overall=84.80, db=84.80, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ] 122-40-7 alpha-Amylcinnamaldehyde +3.296 + 224.1172 3.296 84.8 C12288 (207.1142, 2127.52)(225.1245, 10569.02)(226.1275, 1804.07) FindByMolecularFeature C14 H18 O 2
alpha-Amylcinnamaldehyde +5.6125 alpha-Amylcinnamaldehyde [ C14 H18 O, overall=83.52, db=83.52, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ] 122-40-7 alpha-Amylcinnamaldehyde +5.6125 + 220.1472 5.6125 83.52 C12288 (203.1439, 17088.57)(204.1476, 2576.34)(221.1544, 7140.24)(222.1518, 2434.15) FindByMolecularFeature C14 H18 O 2
Alpha-D-Fucose +1.1925 Alpha-D-Fucose [ C6 H12 O5, overall=37.76, db=37.76, CAS ID=3615-37-0, METLIN ID=24062 ] 3615-37-0 Alpha-D-Fucose +1.1925 + 164.0694 1.1925 37.76 (187.0591, 5319.31)(351.1268, 1661.23)(165.0754, 3746.38) FindByMolecularFeature C6 H12 O5 2
alpha-EMTBL alpha-EMTBL [ C7 H12 O S, overall=76.90, db=76.90, CAS ID=103620-92-4, KEGG ID=C13720, METLIN ID=69658 ] 103620-92-4 alpha-EMTBL + 166.0422 0.839 76.9 C13720 (167.0494, 30938.21)(168.0527, 2470.54) FindByMolecularFeature C7 H12 O S 2
Alpha-N-Phenylacetyl-L-glutamine Alpha-N-Phenylacetyl-L-glutamine [ C13 H16 N2 O4, overall=80.12, db=80.12, CAS ID=28047-15-6, KEGG ID=C04148, METLIN ID=58397, HMP ID=HMDB06344 ] 28047-15-6 Alpha-N-Phenylacetyl-L-glutamine + 264.1116 4.693 80.12 C04148 (287.1011, 12328.93)(288.1042, 2033.82)(265.1188, 30525.81)(266.1233, 5370.41) FindByMolecularFeature C13 H16 N2 O4 2 HMDB06344
Alpinine Alpinine [ C23 H29 N O6, overall=71.01, db=71.01, CAS ID=14028-90-1, KEGG ID=C09331, METLIN ID=67607 ] 14028-90-1 Alpinine + 432.2262 10.002001 71.01 C09331 (433.2333, 4462.11)(434.2359, 1569.87) FindByMolecularFeature C23 H29 N O6 2
Amino acid(Arg-) -0.916 Amino acid(Arg-) [ C6 H14 N4 O2, overall=84.21, db=84.21, KEGG ID=C02385, METLIN ID=63425 ] Amino acid(Arg-) -0.916 - 174.1113 0.916 84.21 C02385 (173.1043, 10982.3)(174.1074, 1179.49) FindByMolecularFeature C6 H14 N4 O2 2
Aminofurantoin Aminofurantoin [ C8 H8 N4 O3, overall=71.53, db=71.53, CAS ID=21997-21-7, METLIN ID=1577 ] 21997-21-7 Aminofurantoin + 208.0579 1.5929999 71.53 (209.0652, 21148.11)(210.0701, 2167.66) FindByMolecularFeature C8 H8 N4 O3 2
Aminoparathion -1.6865 Aminoparathion [ C10 H16 N O3 P S, overall=76.04, db=76.04, CAS ID=3735-01-1, KEGG ID=C06605, METLIN ID=6284, HMP ID=HMDB01504 ] 1/1/3735 Aminoparathion -1.6865 - 307.0644 1.6865 76.04 C06605 (306.0571, 7861.75)(307.06, 1154.67) FindByMolecularFeature C10 H16 N O3 P S 2 HMDB01504
Ammodendrine Ammodendrine [ C12 H20 N2 O, overall=84.14, db=84.14, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine + 230.1386 3.093 84.14 C10125 (231.1459, 25247.99)(232.1493, 3419.36) FindByMolecularFeature C12 H20 N2 O 2
Ammodendrine +2.118 Ammodendrine [ C12 H20 N2 O, overall=70.84, db=70.84, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine +2.118 + 230.1402 2.118 70.84 C10125 (231.1455, 8185.21)(232.1473, 1492.99) FindByMolecularFeature C12 H20 N2 O 2
Amobarbital +1.6295 Amobarbital [ C11 H18 N2 O3, overall=47.62, db=47.62, CAS ID=57-43-2, KEGG ID=C07536, METLIN ID=66671 ] 57-43-2 Amobarbital +1.6295 + 226.1318 1.6295 47.62 C07536 (209.1295, 1391.43)(227.139, 3592.6)(244.1656, 1086.31) FindByMolecularFeature C11 H18 N2 O3 2
Amoxapine Amoxapine [ C17 H16 Cl N3 O, overall=54.73, db=54.73, CAS ID=14028-44-5, METLIN ID=982 ] 14028-44-5 Amoxapine + 330.125 1.0675 54.73 (331.1323, 8734.47)(332.1369, 3174.41) FindByMolecularFeature C17 H16 Cl N3 O 2
AM-toxin I AM-toxin I [ C23 H31 N3 O6, overall=72.24, db=72.24, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ] 53193-10-5 AM-toxin I + 467.2045 6.9605 72.24 C16786 (468.2118, 5689.02)(469.2153, 1814.19) FindByMolecularFeature C23 H31 N3 O6 2
AN-7 AN-7 [ C19 H34 N2 O2 S4, overall=76.32, db=76.32, METLIN ID=44919 ] AN-7 - 510.1701 1.6105 76.32 (509.1628, 8053.66)(510.1662, 1831.46)(511.1609, 2894.4)(512.1645, 580.27) FindByMolecularFeature C19 H34 N2 O2 S4 2
Anabasamine Anabasamine [ C16 H19 N3, overall=46.25, db=46.25, CAS ID=20410-87-1, METLIN ID=44025 ] 20410-87-1 Anabasamine - 299.1625 9.855 46.25 (298.1552, 2812.13)(299.1541, 903.52) FindByMolecularFeature C16 H19 N3 2
Anandamide (20:l, n-9) +13.1025 Anandamide (20:l, n-9) [ C22 H43 N O2, overall=47.27, db=47.27, Lipid ID=LMFA08040010, CAS ID=, METLIN ID=3722 ] Anandamide (20:l, n-9) +13.1025 + 353.3296 13.1025 47.27 (376.3188, 2283.74)(354.337, 2718.08) FindByMolecularFeature C22 H43 N O2 2 LMFA08040010
Anandamide 0-phosphate Anandamide 0-phosphate [ C22 H38 N O5 P, overall=68.07, db=68.07, Lipid ID=LMFA08020002, CAS ID=183323-26-4, KEGG ID=C19913, METLIN ID=36675 ] 183323-26-4 Anandamide 0-phosphate + 449.2316 7.1870003 68.07 C19913 (450.2388, 9304.81)(451.2427, 3230.3) FindByMolecularFeature C22 H38 N O5 P 2 LMFA08020002
Anastrozole +1.395 Anastrozole [ C17 H19 N5, overall=47.14, db=47.14, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole +1.395 + 293.1638 1.395 47.14 C08159 (316.1529, 5106.24)(294.1665, 2147.51) FindByMolecularFeature C17 H19 N5 2
Anastrozole +4.371 Anastrozole [ C17 H19 N5, overall=67.72, db=67.72, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole +4.371 + 315.1478 4.371 67.72 C08159 (316.155, 11206.3)(317.1561, 3200.0)(318.1509, 1291.11) FindByMolecularFeature C17 H19 N5 2
Anastrozole +4.9919996 Anastrozole [ C17 H19 N5, overall=35.54, db=35.54, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole +4.9919996 + 310.1883 4.9919996 35.54 C08159 (311.1956, 4291.32)(312.196, 1629.43) FindByMolecularFeature C17 H19 N5 2
Anastrozole +5.6375 Anastrozole [ C17 H19 N5, overall=53.44, db=53.44, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole +5.6375 + 293.1633 5.6375 53.44 C08159 (316.1528, 3358.97)(294.1705, 16398.63)(295.1689, 3932.28)(296.1637, 1434.36) FindByMolecularFeature C17 H19 N5 2
Androsta-1,4-dien-3,17-dione Androsta-1,4-dien-3,17-dione [ C19 H24 O2, overall=74.55, db=74.55, CAS ID=897-06-3, METLIN ID=44529 ] 897-06-3 Androsta-1,4-dien-3,17-dione + 306.1583 5.8710003 74.55 (307.1656, 8688.48)(308.169, 2273.91) FindByMolecularFeature C19 H24 O2 2
Angolensic Acid, Methyl Ester +10.139999 Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=36.53, db=36.53, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester +10.139999 + 487.2572 10.139999 36.53 (488.2645, 4182.82)(489.2761, 2064.15) FindByMolecularFeature C27 H34 O7 2
Anisole Anisole [ C7 H8 O, overall=63.40, db=63.40, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole - 108.0577 5.2965 63.4 C01403 (107.0504, 3529.7)(108.0541, 739.17) FindByMolecularFeature C7 H8 O 2
Anisole +1.286 Anisole [ C7 H8 O, overall=43.74, db=43.74, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole +1.286 + 125.084 1.286 43.74 C01403 (126.0921, 2758.53)(143.1181, 2717.16) FindByMolecularFeature C7 H8 O 2
Anisole -5.116 Anisole [ C7 H8 O, overall=85.53, db=85.53, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole -5.116 - 108.0578 5.116 85.53 C01403 (107.0505, 9680.49)(108.0526, 694.05) FindByMolecularFeature C7 H8 O 2
Ankorine Ankorine [ C19 H29 N O4, overall=71.73, db=71.73, CAS ID=13849-54-2, KEGG ID=C09337, METLIN ID=64423 ] 13849-54-2 Ankorine + 335.2106 7.473 71.73 C09337 (336.2179, 17608.02)(337.2223, 2503.7)(353.2456, 5050.14)(354.2497, 1760.88) FindByMolecularFeature C19 H29 N O4 2
Anthranilic acid +1.0825 Anthranilic acid [ C7 H7 N O2, overall=87.67, db=87.67, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid +1.0825 + 137.0478 1.0825 87.67 C00108 (138.0551, 44857.13)(139.0584, 3554.91) FindByMolecularFeature C7 H7 N O2 2
Aprobarbital +4.5874996 Aprobarbital [ C10 H14 N2 O3, overall=69.89, db=69.89, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ] 77-02-1 Aprobarbital +4.5874996 + 210.1014 4.5874996 69.89 C07826 (233.0931, 2268.41)(211.1082, 17774.94)(212.1199, 2462.66)(213.1123, 1392.97) FindByMolecularFeature C10 H14 N2 O3 2
Aragusteroketal Aragusteroketal [ C31 H54 O4, overall=54.26, db=54.26, Lipid ID=LMST01110016, METLIN ID=84262 ] Aragusteroketal + 512.38 13.7165 54.26 (513.3873, 5646.77)(514.3922, 1670.13) FindByMolecularFeature C31 H54 O4 2 LMST01110016
Arbutin +4.6815 Arbutin [ C12 H16 O7, overall=43.76, db=43.76, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin +4.6815 + 272.0892 4.6815 43.76 C06186 (295.0778, 5434.89)(273.0999, 1506.79) FindByMolecularFeature C12 H16 O7 2
Arctiopicrin Arctiopicrin [ C19 H26 O6, overall=66.28, db=66.28, CAS ID=19889-01-1, KEGG ID=C09297, METLIN ID=67583 ] 19889-01-1 Arctiopicrin - 396.1768 5.3925 66.28 C09297 (395.1696, 3508.58)(396.1737, 1077.61) FindByMolecularFeature C19 H26 O6 2
Arg Arg Thr +7.943 Arg Arg Thr [ C16 H33 N9 O5, overall=54.85, db=54.85, METLIN ID=22983 ] Arg Arg Thr +7.943 + 442.2536 7.943 54.85 (443.2604, 2387.06)(885.5124, 2947.22)(886.512, 1842.19) FindByMolecularFeature C16 H33 N9 O5 2
Arg Asn Arg Arg Asn Arg [ C16 H32 N10 O5, overall=79.45, db=79.45, METLIN ID=21446 ] Arg Asn Arg + 461.2836 4.7555 79.45 (462.2909, 8209.38)(463.2938, 1702.6) FindByMolecularFeature C16 H32 N10 O5 2
Arg Cys Tyr Arg Cys Tyr [ C18 H28 N6 O5 S, overall=73.80, db=73.80, METLIN ID=22837 ] Arg Cys Tyr - 500.2088 3.3474998 73.8 (499.2015, 8137.13)(500.2043, 1755.21)(501.204, 629.11) FindByMolecularFeature C18 H28 N6 O5 S 2
Arg Gly Arg Arg Gly Arg [ C14 H29 N9 O4, overall=65.70, db=65.70, METLIN ID=19757 ] Arg Gly Arg + 387.2369 4.65 65.7 (388.2441, 18045.54)(389.247, 4093.43) FindByMolecularFeature C14 H29 N9 O4 2
Arg Leu +1.622 Arg Leu [ C12 H25 N5 O3, overall=82.67, db=82.67, METLIN ID=24022 ] Arg Leu +1.622 + 287.1962 1.622 82.67 (310.1814, 1572.92)(288.2035, 31272.69)(289.2054, 5769.27) FindByMolecularFeature C12 H25 N5 O3 2
Arg Trp Ala Arg Trp Ala [ C20 H29 N7 O4, overall=76.84, db=76.84, METLIN ID=16474 ] Arg Trp Ala + 453.2079 11.62 76.84 (454.2157, 8653.51)(455.2191, 1799.35)(907.4218, 7468.82)(908.4258, 4631.54)(909.4293, 1615.48) FindByMolecularFeature C20 H29 N7 O4 2
Arg Trp Met Arg Trp Met [ C22 H33 N7 O4 S, overall=50.38, db=50.38, METLIN ID=23105 ] Arg Trp Met + 491.2327 6.114 50.38 (492.24, 3883.88)(493.2467, 1320.97) FindByMolecularFeature C22 H33 N7 O4 S 2
Argininic acid +0.9595 Argininic acid [ C6 H13 N3 O3, overall=84.99, db=84.99, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ] 157-07-3 Argininic acid +0.9595 + 175.0964 0.9595 84.99 (176.1037, 280178.22)(177.1062, 22030.66) FindByMolecularFeature C6 H13 N3 O3 2 HMDB03148
Argyrolobine -5.8175 Argyrolobine [ C15 H22 N2 O2, overall=74.48, db=74.48, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine -5.8175 - 262.1676 5.8175 74.48 C10754 (261.1594, 4015.51)(262.1627, 873.57) FindByMolecularFeature C15 H22 N2 O2 2
Artemisiifolin Artemisiifolin [ C15 H20 O4, overall=66.17, db=66.17, CAS ID=26931-87-3, KEGG ID=C09304, METLIN ID=67590 ] 26931-87-3 Artemisiifolin + 286.1168 1.005 66.17 C09304 (287.1241, 11303.5)(288.1259, 2569.85) FindByMolecularFeature C15 H20 O4 2
Artoindonesianin B +1.053 Artoindonesianin B [ C26 H28 O8, overall=56.62, db=56.62, Lipid ID=LMPK12111537, METLIN ID=49959 ] Artoindonesianin B +1.053 + 234.0882 1.053 56.62 (257.0762, 1782.43)(491.1662, 2225.37)(492.17, 1180.44) FindByMolecularFeature C26 H28 O8 2 LMPK12111537
Asn Ala Cys Asn Ala Cys [ C10 H18 N4 O5 S, overall=61.22, db=61.22, METLIN ID=18337 ] Asn Ala Cys + 306.1008 5.6025 61.22 (307.1081, 34937.0)(308.1117, 7494.66) FindByMolecularFeature C10 H18 N4 O5 S 2
Asn Ala Cys +3.152 Asn Ala Cys [ C10 H18 N4 O5 S, overall=51.69, db=51.69, METLIN ID=18337 ] Asn Ala Cys +3.152 + 306.0973 3.152 51.69 (329.085, 2001.19)(324.1314, 8914.0)(325.1402, 2251.89) FindByMolecularFeature C10 H18 N4 O5 S 2
Asn His Ile Asn His Ile [ C16 H26 N6 O5, overall=82.99, db=82.99, METLIN ID=19790 ] Asn His Ile + 382.1973 11.9445 82.99 (383.2046, 6534.09)(384.2064, 1305.47) FindByMolecularFeature C16 H26 N6 O5 2
Asn Thr Thr Asn Thr Thr [ C12 H22 N4 O7, overall=47.62, db=47.62, METLIN ID=17171 ] Asn Thr Thr + 334.1492 1.0515001 47.62 (357.139, 12282.85)(335.1561, 14551.29) FindByMolecularFeature C12 H22 N4 O7 2
Asn Trp Asn Trp [ C15 H18 N4 O4, overall=89.62, db=89.62, METLIN ID=24016 ] Asn Trp + 159.067 1.144 89.62 (160.0748, 34373.93)(319.1406, 41073.71)(320.1436, 8132.83)(321.1322, 1824.43) FindByMolecularFeature C15 H18 N4 O4 2
Asn-Asn-OH -4.483 Asn-Asn-OH [ C13 H14 N4 O8, overall=68.87, db=68.87, METLIN ID=65307 ] Asn-Asn-OH -4.483 - 414.1044 4.483 68.87 (413.0971, 16948.32)(414.1007, 3489.3) FindByMolecularFeature C13 H14 N4 O8 2
Asp Arg Leu Asp Arg Leu [ C16 H30 N6 O6, overall=81.07, db=81.07, METLIN ID=18175 ] Asp Arg Leu + 424.2034 1.6235 81.07 (425.2107, 18177.77)(426.2141, 3771.1) FindByMolecularFeature C16 H30 N6 O6 2
Asp Met Trp Asp Met Trp [ C20 H26 N4 O6 S, overall=49.78, db=49.78, METLIN ID=15680 ] Asp Met Trp - 496.1658 8.396 49.78 (495.1585, 2579.97)(496.163, 751.6)(497.1594, 1216.85) FindByMolecularFeature C20 H26 N4 O6 S 2
Asp Pro Ala Asp Pro Ala [ C12 H19 N3 O6, overall=45.22, db=45.22, METLIN ID=21702 ] Asp Pro Ala + 301.128 1.6294999 45.22 (302.1355, 4330.63)(319.1609, 2159.21) FindByMolecularFeature C12 H19 N3 O6 2
Asp-Phe Asp-Phe [ C13 H16 N2 O5, overall=83.73, db=83.73, CAS ID=13433-09-5, METLIN ID=64957, HMP ID=HMDB00706 ] 13433-09-5 Asp-Phe + 280.1066 3.497 83.73 (263.104, 1967.43)(281.1139, 49492.52)(282.1176, 7172.01) FindByMolecularFeature C13 H16 N2 O5 2 HMDB00706
Atenolol +4.1085 Atenolol [ C14 H22 N2 O3, overall=97.39, db=97.39, CAS ID=29122-68-7, KEGG ID=C06833, METLIN ID=1128, HMP ID=HMDB01924 ] 29122-68-7 Atenolol +4.1085 + 266.1637 4.1085 97.39 C06833 (267.171, 77611.66)(268.1738, 13525.99)(269.1729, 2156.67) FindByMolecularFeature C14 H22 N2 O3 2 HMDB01924
a-Tetrasaccharide a-Tetrasaccharide [ C26 H45 N O20, overall=67.74, db=67.74, CAS ID=59957-92-5, KEGG ID=C06768, METLIN ID=5434, HMP ID=HMDB00445 ] 59957-92-5 a-Tetrasaccharide - 691.253 1.3859999 67.74 C06768 (690.2457, 3680.1)(691.2478, 1244.78)(692.2579, 972.7) FindByMolecularFeature C26 H45 N O20 2 HMDB00445
Atropaldehyde Atropaldehyde [ C9 H8 O, overall=24.86, db=24.86, KEGG ID=C16592, METLIN ID=71249 ] Atropaldehyde + 132.0594 1.6615 24.86 C16592 (115.0552, 2258.2)(133.067, 4121.65) FindByMolecularFeature C9 H8 O 2
Auramine -10.3725 Auramine [ C17 H21 N3, overall=39.19, db=39.19, CAS ID=492-80-8, KEGG ID=C19193, METLIN ID=72921 ] 492-80-8 Auramine -10.3725 - 313.1785 10.3725 39.19 C19193 (312.1711, 8855.43)(313.1674, 3050.76) FindByMolecularFeature C17 H21 N3 2
Aureothin -10.5235 Aureothin [ C22 H23 N O6, overall=72.16, db=72.16, CAS ID=2825-00-5, KEGG ID=C15689, METLIN ID=71024 ] 2825-00-5 Aureothin -10.5235 - 397.152 10.5235 72.16 C15689 (396.1447, 2547.7)(397.1484, 837.11) FindByMolecularFeature C22 H23 N O6 2
Baptifoline -5.4105 Baptifoline [ C15 H20 N2 O2, overall=79.34, db=79.34, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -5.4105 - 260.1517 5.4105 79.34 C10755 (259.1444, 11732.97)(260.1459, 2004.31) FindByMolecularFeature C15 H20 N2 O2 2
Barbital Barbital [ C8 H12 N2 O3, overall=69.31, db=69.31, CAS ID=57-44-3, METLIN ID=492 ] 57-44-3 Barbital + 184.0851 1.135 69.31 (185.0924, 15270.84)(186.0894, 2280.78) FindByMolecularFeature C8 H12 N2 O3 2
Benquinox Benquinox [ C13 H11 N3 O2, overall=80.00, db=80.00, CAS ID=495-73-8, KEGG ID=C18924, METLIN ID=72685 ] 495-73-8 Benquinox - 301.1055 5.0035 80 C18924 (300.0982, 4412.21)(301.1036, 760.85) FindByMolecularFeature C13 H11 N3 O2 2
Benzo[ghi]fluoranthene Benzo[ghi]fluoranthene [ C18 H10, overall=49.10, db=49.10, CAS ID=203-12-3, KEGG ID=C19342, METLIN ID=73048 ] 203-12-3 Benzo[ghi]fluoranthene + 226.0764 3.925 49.1 C19342 (227.0837, 4293.88)(228.0873, 1724.1)(244.1099, 1682.99) FindByMolecularFeature C18 H10 2
benzylazanium benzylazanium [ C7 H9 N, overall=87.33, db=87.33, CAS ID=100-46-9, KEGG ID=C15562, METLIN ID=24056 ] 100-46-9 benzylazanium + 107.0734 1.398 87.33 C15562 (108.0807, 63575.71)(109.0839, 5977.89) FindByMolecularFeature C7 H9 N 2
Benzylsuccinate Benzylsuccinate [ C11 H12 O4, overall=98.82, db=98.82, KEGG ID=C09816, METLIN ID=67953 ] Benzylsuccinate - 208.0733 5.2685003 98.82 C09816 (207.0661, 33466.57)(208.0695, 3820.52)(209.073, 946.22)(253.0711, 992.17) FindByMolecularFeature C11 H12 O4 2
Benzylsuccinate +5.2735 Benzylsuccinate [ C11 H12 O4, overall=42.06, db=42.06, KEGG ID=C09816, METLIN ID=67953 ] Benzylsuccinate +5.2735 + 208.0744 5.2735 42.06 C09816 (231.0637, 4920.0)(209.0813, 10896.78)(210.0846, 1540.09)(226.1085, 19250.93) FindByMolecularFeature C11 H12 O4 2
Bestatin +4.6335 Bestatin [ C16 H24 N2 O4, overall=85.16, db=85.16, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +4.6335 + 308.1741 4.6335 85.16 C00732 (309.1814, 106796.55)(310.1845, 19719.88) FindByMolecularFeature C16 H24 N2 O4 2
beta-Cyclocostunolide beta-Cyclocostunolide [ C15 H20 O2, overall=74.94, db=74.94, CAS ID=2221-82-1, KEGG ID=C09384, METLIN ID=67651 ] 2221-82-1 beta-Cyclocostunolide + 127.0644 3.3585 74.94 C09384 (128.0712, 5064.21)(255.1363, 9447.7)(256.1339, 1835.2) FindByMolecularFeature C15 H20 O2 2
Betaine +1.1235 Betaine [ C5 H12 N O2, overall=47.46, db=47.46, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine +1.1235 + 117.0789 1.1235 47.46 C00719 (100.0758, 4209.5)(140.0711, 18698.72)(257.1549, 1909.32)(118.0861, 49561.26) FindByMolecularFeature C5 H12 N O2 2 HMDB00043
beta-tocotrienol beta-tocotrienol [ C28 H42 O2, overall=70.17, db=70.17, Lipid ID=LMPR02020055, KEGG ID=C14154, METLIN ID=53841 ] beta-tocotrienol + 432.2986 10 70.17 C14154 (433.3059, 7422.13)(434.3153, 2479.64) FindByMolecularFeature C28 H42 O2 2 LMPR02020055
beta-Zearalanol +1.332 beta-Zearalanol [ C18 H26 O5, overall=71.45, db=71.45, CAS ID=42422-68-4, KEGG ID=C14753, METLIN ID=70307 ] 42422-68-4 beta-Zearalanol +1.332 + 344.159 1.332 71.45 C14753 (345.166, 7904.73)(346.169, 2081.29) FindByMolecularFeature C18 H26 O5 2
Bialaphos Bialaphos [ C11 H22 N3 O6 P, overall=84.16, db=84.16, CAS ID=35597-43-4, KEGG ID=C06457, METLIN ID=63603 ] 35597-43-4 Bialaphos + 340.1574 3.5015001 84.16 C06457 (363.1466, 3164.52)(364.1564, 2196.38)(341.1581, 5174.6)(342.1604, 821.92)(358.1914, 1401.14) FindByMolecularFeature C11 H22 N3 O6 P 2
Binapacryl +4.744 Binapacryl [ C15 H18 N2 O6, overall=47.43, db=47.43, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl +4.744 + 322.1172 4.744 47.43 C19022 (345.1048, 1941.44)(323.124, 2719.94) FindByMolecularFeature C15 H18 N2 O6 2
Binapacryl +6.9715004 Binapacryl [ C15 H18 N2 O6, overall=47.61, db=47.61, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl +6.9715004 + 322.1163 6.9715004 47.61 C19022 (667.2219, 2082.73)(323.1238, 2117.34) FindByMolecularFeature C15 H18 N2 O6 2
Biopterin Biopterin [ C9 H11 N5 O3, overall=71.66, db=71.66, CAS ID=22150-76-1, KEGG ID=C06313, METLIN ID=66360 ] 22150-76-1 Biopterin + 237.0871 3.3845 71.66 C06313 (260.0773, 2341.39)(497.163, 10276.25)(498.1665, 2570.59) FindByMolecularFeature C9 H11 N5 O3 2
Bis(4-hydroxyphenyl)methanol -6.5975 Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=85.64, db=85.64, KEGG ID=C18215, METLIN ID=72075 ] Bis(4-hydroxyphenyl)methanol -6.5975 - 216.0784 6.5975 85.64 C18215 (215.0713, 1318.62)(261.0766, 6763.45)(262.0797, 1093.73) FindByMolecularFeature C13 H12 O3 2
Bisdemethoxycurcumin Bisdemethoxycurcumin [ C19 H16 O4, overall=69.59, db=69.59, CAS ID=24939-16-0, KEGG ID=C17743, METLIN ID=64195 ] 24939-16-0 Bisdemethoxycurcumin + 330.0889 3.892 69.59 C17743 (331.0962, 12272.15)(332.0999, 2109.21) FindByMolecularFeature C19 H16 O4 2
Bisphenol A bis(chloroformate) Bisphenol A bis(chloroformate) [ C17 H14 Cl2 O4, overall=94.73, db=94.73, CAS ID=2024-88-6, KEGG ID=C14346, METLIN ID=69982 ] 2024-88-6 Bisphenol A bis(chloroformate) - 412.0491 4.9554996 94.73 C14346 (411.0419, 8569.6)(412.0449, 1711.45)(413.0388, 5360.54)(414.042, 891.57)(415.0379, 706.35) FindByMolecularFeature C17 H14 Cl2 O4 2
Boc-Phe(NMe)-Gly-OMe Boc-Phe(NMe)-Gly-OMe [ C18 H26 N2 O5, overall=65.02, db=65.02, METLIN ID=65476 ] Boc-Phe(NMe)-Gly-OMe + 350.1844 4.614 65.02 (351.1907, 4548.1)(352.1923, 1570.21)(353.199, 1834.48) FindByMolecularFeature C18 H26 N2 O5 2
Boc-Phe(NMe)-Gly-OMe +0.94200003 Boc-Phe(NMe)-Gly-OMe [ C18 H26 N2 O5, overall=55.32, db=55.32, METLIN ID=65476 ] Boc-Phe(NMe)-Gly-OMe +0.94200003 + 372.164 0.94200003 55.32 (355.1647, 1061.89)(373.1712, 7400.09)(374.1791, 2449.95) FindByMolecularFeature C18 H26 N2 O5 2
BQ 123 BQ 123 [ C31 H42 N6 O7, overall=94.24, db=94.24, CAS ID=136553-81-6, KEGG ID=C11587, METLIN ID=69112 ] 136553-81-6 BQ 123 + 610.3104 6.95 94.24 C11587 (633.2996, 15669.73)(634.3037, 5794.32)(635.3031, 1697.29)(1243.6095, 2822.21)(1244.6115, 1910.74) FindByMolecularFeature C31 H42 N6 O7 2
Broussinol +1.063 Broussinol [ C20 H22 O4, overall=80.31, db=80.31, Lipid ID=LMPK12020005, METLIN ID=47221 ] Broussinol +1.063 + 348.1327 1.063 80.31 (331.1329, 2746.88)(349.14, 10420.88)(350.1447, 2441.8) FindByMolecularFeature C20 H22 O4 2 LMPK12020005
Broussinol +1.281 Broussinol [ C20 H22 O4, overall=80.38, db=80.38, Lipid ID=LMPK12020005, METLIN ID=47221 ] Broussinol +1.281 + 348.1336 1.281 80.38 (331.131, 11667.29)(332.1355, 2336.46)(349.1402, 12340.05)(350.1446, 2243.42) FindByMolecularFeature C20 H22 O4 2 LMPK12020005
Bruceantin Bruceantin [ C28 H36 O11, overall=74.05, db=74.05, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ] 41451-75-6 Bruceantin - 594.2328 7.455 74.05 C08749 (593.2253, 6355.14)(594.2282, 2160.65)(595.2255, 1301.63) FindByMolecularFeature C28 H36 O11 2
Bruceantin -8.2965 Bruceantin [ C28 H36 O11, overall=65.86, db=65.86, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ] 41451-75-6 Bruceantin -8.2965 - 594.2326 8.2965 65.86 C08749 (593.2253, 3598.72)(594.2277, 1267.81)(595.2226, 924.59) FindByMolecularFeature C28 H36 O11 2
Brugine Brugine [ C12 H19 N O2 S2, overall=9.35, db=9.35, CAS ID=14912-30-2, KEGG ID=C10849, METLIN ID=68628 ] 14912-30-2 Brugine + 273.0889 1.763 9.35 C10849 (256.081, 1648.14)(296.0754, 2351.3)(274.0975, 5385.94) FindByMolecularFeature C12 H19 N O2 S2 2
Butralin +11.841499 Butralin [ C14 H21 N3 O4, overall=41.01, db=41.01, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin +11.841499 + 295.1556 11.841499 41.01 C18582 (613.2993, 8807.24)(614.3027, 3412.22)(296.1639, 4365.81) FindByMolecularFeature C14 H21 N3 O4 2
Butralin +11.983 Butralin [ C14 H21 N3 O4, overall=45.57, db=45.57, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin +11.983 + 295.1555 11.983 45.57 C18582 (613.2991, 12738.35)(614.3026, 4557.09)(296.1645, 4109.61) FindByMolecularFeature C14 H21 N3 O4 2
Byakangelicin Byakangelicin [ C17 H18 O7, overall=75.40, db=75.40, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ] 482-25-7 Byakangelicin + 334.1037 3.524 75.4 C09141 (335.1115, 8240.12)(336.1159, 1979.79) FindByMolecularFeature C17 H18 O7 2
C10 H Cl N O10 S3 [ C10 H Cl N O10 S3, overall=27.23, db=0.00, mfg=54.45 ] C10 H Cl N O10 S3 - 425.8412 0.88199997 27.23 (424.8339, 21729.13)(425.8501, 4525.89)(426.842, 11836.58)(427.8518, 3555.34) FindByMolecularFeature C10 H Cl N O10 S3 2
C10 H Cl3 N2 O6 S4 [ C10 H Cl3 N2 O6 S4, overall=23.73, db=0.00, mfg=47.45 ] C10 H Cl3 N2 O6 S4 + 477.7779 6.1794996 23.73 (478.7853, 2837.11)(956.5631, 9269.7)(957.5686, 4673.83)(958.5698, 1381.39) FindByMolecularFeature C10 H Cl3 N2 O6 S4 2
C10 H10 N O3 [ C10 H10 N O3, overall=23.79, db=0.00, mfg=47.58 ] C10 H10 N O3 + 192.0664 1.0735 23.79 (215.055, 2188.85)(193.0747, 2034.75)(210.0998, 4332.51) FindByMolecularFeature C10 H10 N O3 2
C10 H11 N5 +1.398 [ C10 H11 N5, overall=23.81, db=0.00, mfg=47.62 ] C10 H11 N5 +1.398 + 201.1014 1.398 23.81 (184.0979, 32752.68)(202.1101, 6710.98)(219.1353, 9491.12)(403.2108, 1533.75) FindByMolecularFeature C10 H11 N5 2
C10 H14 N4 O3 +1.323 [ C10 H14 N4 O3, overall=41.59, db=0.00, mfg=83.18 ] C10 H14 N4 O3 +1.323 + 238.1059 1.323 41.59 (261.0952, 19686.46)(262.0995, 2464.25)(239.1161, 10736.18) FindByMolecularFeature C10 H14 N4 O3 2
C10 H14 N7 O4 [ C10 H14 N7 O4, overall=41.17, db=0.00, mfg=82.34 ] C10 H14 N7 O4 + 296.1113 1.174 41.17 (319.1004, 12155.67)(320.103, 2092.39)(314.1458, 2611.88) FindByMolecularFeature C10 H14 N7 O4 2
C10 H14 O5 [ C10 H14 O5, overall=42.85, db=0.00, mfg=85.71 ] C10 H14 O5 + 214.0847 4.352 42.85 (237.0739, 29721.43)(238.0774, 3359.22)(451.1563, 2283.71)(215.092, 48399.63)(216.0957, 5287.95)(232.1186, 9026.65)(233.1243, 1450.89) FindByMolecularFeature C10 H14 O5 2
C10 H14 O5 +4.425 [ C10 H14 O5, overall=48.02, db=0.00, mfg=96.05 ] C10 H14 O5 +4.425 + 214.0847 4.425 48.02 (197.0814, 72949.97)(198.0847, 9343.52)(237.0739, 96519.24)(238.0776, 10936.25)(239.0872, 2166.72)(451.1568, 33793.56)(452.1611, 7806.68)(453.1679, 1693.88)(215.0922, 116491.28)(216.0953, 13378.48)(217.1038, 2892.47)(232.1182, 5023.2) FindByMolecularFeature C10 H14 O5 2
C10 H14 O6 [ C10 H14 O6, overall=23.76, db=0.00, mfg=47.52 ] C10 H14 O6 - 230.0787 1.6140001 23.76 (505.1565, 784.81)(229.0715, 3720.42)(289.0926, 2832.68) FindByMolecularFeature C10 H14 O6 2
C10 H15 N O5 [ C10 H15 N O5, overall=23.76, db=0.00, mfg=47.52 ] C10 H15 N O5 + 229.0969 1.1015 23.76 (230.1053, 5241.33)(247.129, 4886.9) FindByMolecularFeature C10 H15 N O5 2
C10 H22 O4 +6.077 [ C10 H22 O4, overall=23.81, db=0.00, mfg=47.62 ] C10 H22 O4 +6.077 + 206.1529 6.077 23.81 (229.1438, 2121.12)(207.1591, 3449.94)(224.1832, 1293.34) FindByMolecularFeature C10 H22 O4 2
C10 H24 S2 [ C10 H24 S2, overall=40.45, db=0.00, mfg=80.91 ] C10 H24 S2 + 208.1317 4.1805 40.45 (231.1205, 3320.25)(209.1392, 8423.49)(210.146, 1268.86)(211.1348, 1339.35)(226.1653, 1563.95) FindByMolecularFeature C10 H24 S2 2
C10 H26 Cl N7 O3 [ C10 H26 Cl N7 O3, overall=23.81, db=0.00, mfg=47.61 ] C10 H26 Cl N7 O3 + 327.1815 3.2765 23.81 (350.175, 2227.97)(328.1858, 1889.83)(345.2162, 4591.34) FindByMolecularFeature C10 H26 Cl N7 O3 2
C10 H3 Cl3 O10 S5 [ C10 H3 Cl3 O10 S5, overall=23.81, db=0.00, mfg=47.61 ] C10 H3 Cl3 O10 S5 - 547.7403 0.88100004 23.81 (546.7322, 3317.7)(528.7227, 11644.52) FindByMolecularFeature C10 H3 Cl3 O10 S5 2
C10 H5 N2 O5 S3 [ C10 H5 N2 O5 S3, overall=41.36, db=0.00, mfg=82.72 ] C10 H5 N2 O5 S3 + 328.9359 0.9265 41.36 (329.9432, 14344.83)(330.9435, 3106.34)(331.9409, 3047.96) FindByMolecularFeature C10 H5 N2 O5 S3 2
C11 H Cl3 N O9 S5 [ C11 H Cl3 N O9 S5, overall=23.18, db=0.00, mfg=46.37 ] C11 H Cl3 N O9 S5 - 555.732 0.87950003 23.18 (554.7256, 4381.51)(614.7442, 2877.81)(536.7104, 2895.15) FindByMolecularFeature C11 H Cl3 N O9 S5 2
C11 H Cl3 N4 O11 S2 [ C11 H Cl3 N4 O11 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H Cl3 N4 O11 S2 + 533.8145 12.3615 23.81 (551.8487, 7056.62)(1085.6598, 1842.71) FindByMolecularFeature C11 H Cl3 N4 O11 S2 2
C11 H10 N4 O +4.104 [ C11 H10 N4 O, overall=23.79, db=0.00, mfg=47.59 ] C11 H10 N4 O +4.104 + 214.0853 4.104 23.79 (215.0924, 4734.84)(232.1192, 3468.02)(446.2018, 1409.27) FindByMolecularFeature C11 H10 N4 O 2
C11 H10 N7 O3 -1.3859999 [ C11 H10 N7 O3, overall=40.34, db=0.00, mfg=80.68 ] C11 H10 N7 O3 -1.3859999 - 288.0844 1.3859999 40.34 (287.0771, 7017.67)(288.0808, 1289.18)(347.1018, 1227.34) FindByMolecularFeature C11 H10 N7 O3 2
C11 H13 N2 [ C11 H13 N2, overall=22.92, db=0.00, mfg=45.83 ] C11 H13 N2 + 173.1083 3.661 22.92 (196.0977, 11249.06)(174.1142, 1415.03) FindByMolecularFeature C11 H13 N2 2
C11 H15 N3 O3 [ C11 H15 N3 O3, overall=42.07, db=0.00, mfg=84.14 ] C11 H15 N3 O3 + 237.112 3.457 42.07 (260.0958, 3597.59)(238.1194, 22259.82)(239.1238, 3522.63)(255.1457, 34517.7)(256.1487, 5516.21) FindByMolecularFeature C11 H15 N3 O3 2
C11 H18 Cl N6 [ C11 H18 Cl N6, overall=36.33, db=0.00, mfg=72.65 ] C11 H18 Cl N6 + 269.1284 1.392 36.33 (270.1358, 22522.51)(271.1383, 6346.27)(272.1309, 5880.31)(287.1602, 2390.65) FindByMolecularFeature C11 H18 Cl N6 2
C11 H2 O4 S2 [ C11 H2 O4 S2, overall=40.62, db=0.00, mfg=81.25 ] C11 H2 O4 S2 - 261.9385 1.2745 40.62 (260.9315, 2868.71)(261.934, 719.96)(306.9367, 19081.65)(307.9373, 2821.38)(308.9367, 1064.04) FindByMolecularFeature C11 H2 O4 S2 2
C11 H2 O4 S2 -0.68050003 [ C11 H2 O4 S2, overall=26.46, db=0.00, mfg=52.92 ] C11 H2 O4 S2 -0.68050003 - 261.939 0.68050003 26.46 (260.9317, 4034.22)(261.9312, 739.01) FindByMolecularFeature C11 H2 O4 S2 2
C11 H21 N2 O2 S [ C11 H21 N2 O2 S, overall=23.74, db=0.00, mfg=47.47 ] C11 H21 N2 O2 S + 245.1326 3.6295 23.74 (268.1214, 5342.21)(246.1405, 5033.64) FindByMolecularFeature C11 H21 N2 O2 S 2
C11 H21 N5 O4 [ C11 H21 N5 O4, overall=23.71, db=0.00, mfg=47.43 ] C11 H21 N5 O4 + 287.1599 0.9395 23.71 (310.1496, 5184.8)(288.1664, 8570.07) FindByMolecularFeature C11 H21 N5 O4 2
C11 H21 N8 O2 [ C11 H21 N8 O2, overall=37.32, db=0.00, mfg=74.64 ] C11 H21 N8 O2 + 297.1796 1.3985 37.32 (320.1668, 4962.74)(298.1869, 21938.57)(299.1873, 5037.91)(300.1923, 2373.74) FindByMolecularFeature C11 H21 N8 O2 2
C11 H21 N8 O3 [ C11 H21 N8 O3, overall=42.98, db=0.00, mfg=85.95 ] C11 H21 N8 O3 + 313.1737 4.284 42.98 (336.1625, 1935.5)(314.1809, 13308.6)(315.184, 1975.62) FindByMolecularFeature C11 H21 N8 O3 2
C11 H28 Cl N5 S [ C11 H28 Cl N5 S, overall=23.80, db=0.00, mfg=47.60 ] C11 H28 Cl N5 S + 297.1683 1.3959999 23.8 (320.1647, 3225.54)(298.1763, 6025.38)(315.2007, 3169.77) FindByMolecularFeature C11 H28 Cl N5 S 2
C11 H3 Cl N6 O5 S4 [ C11 H3 Cl N6 O5 S4, overall=35.65, db=0.00, mfg=71.29 ] C11 H3 Cl N6 O5 S4 - 461.8712 0.873 35.65 (460.8656, 4112.83)(461.874, 892.96)(462.8638, 2663.94) FindByMolecularFeature C11 H3 Cl N6 O5 S4 2
C11 H30 Cl2 N13 S4 [ C11 H30 Cl2 N13 S4, overall=35.82, db=0.00, mfg=71.64 ] C11 H30 Cl2 N13 S4 - 542.1007 5.0290003 35.82 (541.0937, 3269.06)(542.0922, 791.14)(543.0927, 2942.69)(601.1137, 1553.79) FindByMolecularFeature C11 H30 Cl2 N13 S4 2
C11 H4 N O2 S2 [ C11 H4 N O2 S2, overall=23.81, db=0.00, mfg=47.61 ] C11 H4 N O2 S2 + 245.9678 0.83599997 23.81 (268.9576, 10906.0)(246.9726, 2171.36) FindByMolecularFeature C11 H4 N O2 S2 2
C11 H7 Cl3 N10 O5 S [ C11 H7 Cl3 N10 O5 S, overall=39.06, db=0.00, mfg=78.12 ] C11 H7 Cl3 N10 O5 S - 495.9372 5.0290003 39.06 (494.9305, 3458.84)(495.9324, 907.13)(496.929, 3484.99) FindByMolecularFeature C11 H7 Cl3 N10 O5 S 2
C11 H9 N2 O [ C11 H9 N2 O, overall=27.98, db=0.00, mfg=55.97 ] C11 H9 N2 O + 185.0714 1.6265 27.98 (186.0796, 4015.51)(388.186, 1555.0)(371.149, 9657.12)(372.1581, 3846.84) FindByMolecularFeature C11 H9 N2 O 2
C12 H10 N2 O3 S [ C12 H10 N2 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C12 H10 N2 O3 S - 262.0405 0.9345 23.81 (261.033, 11880.25)(243.0234, 2291.08) FindByMolecularFeature C12 H10 N2 O3 S 2
C12 H11 N5 O2 [ C12 H11 N5 O2, overall=40.97, db=0.00, mfg=81.94 ] C12 H11 N5 O2 + 257.0918 1.1800001 40.97 (258.0991, 16561.89)(259.0998, 2694.33)(275.1254, 2316.86) FindByMolecularFeature C12 H11 N5 O2 2
C12 H13 N5 O [ C12 H13 N5 O, overall=38.77, db=0.00, mfg=77.53 ] C12 H13 N5 O + 243.1117 4.1625004 38.77 (266.1039, 1966.79)(244.1186, 11628.09)(245.1248, 1976.52) FindByMolecularFeature C12 H13 N5 O 2
C12 H13 O4 [ C12 H13 O4, overall=44.42, db=0.00, mfg=88.84 ] C12 H13 O4 + 221.0815 3.809 44.42 (244.0707, 2827.93)(222.0888, 22485.28)(223.0942, 3092.52)(224.0931, 1283.76) FindByMolecularFeature C12 H13 O4 2
C12 H14 [ C12 H14, overall=36.14, db=0.00, mfg=72.27 ] C12 H14 + 158.1097 5.6099997 36.14 (159.117, 11064.68)(160.1244, 1823.44) FindByMolecularFeature C12 H14 2
C12 H14 N6 [ C12 H14 N6, overall=23.78, db=0.00, mfg=47.57 ] C12 H14 N6 + 242.1303 1.625 23.78 (265.1171, 1289.11)(243.1412, 3281.03) FindByMolecularFeature C12 H14 N6 2
C12 H18 N S3 [ C12 H18 N S3, overall=41.71, db=0.00, mfg=83.42 ] C12 H18 N S3 - 272.0588 1.2739999 41.71 (271.0515, 4290.04)(272.0548, 794.82)(273.0576, 837.85)(331.0778, 1771.56) FindByMolecularFeature C12 H18 N S3 2
C12 H19 Cl N2 O4 [ C12 H19 Cl N2 O4, overall=23.79, db=0.00, mfg=47.57 ] C12 H19 Cl N2 O4 + 290.1027 1.3970001 23.79 (291.1105, 2014.02)(308.1405, 1974.78) FindByMolecularFeature C12 H19 Cl N2 O4 2
C12 H19 N3 [ C12 H19 N3, overall=22.01, db=0.00, mfg=44.02 ] C12 H19 N3 + 205.1569 1.398 22.01 (228.1462, 22223.36)(206.164, 2648.03) FindByMolecularFeature C12 H19 N3 2
C12 H2 O14 S [ C12 H2 O14 S, overall=41.50, db=0.00, mfg=82.99 ] C12 H2 O14 S - 401.9152 0.87 41.5 (400.9079, 9486.12)(401.9109, 928.59)(402.9113, 1159.28) FindByMolecularFeature C12 H2 O14 S 2
C12 H22 N7 S2 [ C12 H22 N7 S2, overall=23.80, db=0.00, mfg=47.59 ] C12 H22 N7 S2 + 328.1379 1.1645 23.8 (351.1252, 1316.06)(329.145, 2339.38) FindByMolecularFeature C12 H22 N7 S2 2
C12 H25 N O3 [ C12 H25 N O3, overall=23.43, db=0.00, mfg=46.85 ] C12 H25 N O3 + 231.1835 8.0085 23.43 (254.1721, 1358.47)(232.1903, 1795.16) FindByMolecularFeature C12 H25 N O3 2
C12 H26 N4 O S2 [ C12 H26 N4 O S2, overall=23.80, db=0.00, mfg=47.60 ] C12 H26 N4 O S2 + 306.1566 3.4720001 23.8 (329.1429, 2332.01)(307.1639, 5841.09)(308.1628, 2191.24)(324.1887, 1556.12) FindByMolecularFeature C12 H26 N4 O S2 2
C12 H27 Cl N6 O3 [ C12 H27 Cl N6 O3, overall=23.80, db=0.00, mfg=47.61 ] C12 H27 Cl N6 O3 + 338.1802 1.6245 23.8 (361.1681, 3972.07)(362.1756, 2539.11)(363.1566, 2236.08)(356.2172, 1999.02) FindByMolecularFeature C12 H27 Cl N6 O3 2
C12 H27 N3 O [ C12 H27 N3 O, overall=42.76, db=0.00, mfg=85.52 ] C12 H27 N3 O + 229.2159 3.4464998 42.76 (230.2231, 12557.06)(231.2257, 2061.1) FindByMolecularFeature C12 H27 N3 O 2
C12 H4 N O5 [ C12 H4 N O5, overall=38.26, db=0.00, mfg=76.53 ] C12 H4 N O5 - 242.0095 0.928 38.26 (241.0022, 23487.28)(242.006, 1810.98) FindByMolecularFeature C12 H4 N O5 2
C12 H8 N8 O9 [ C12 H8 N8 O9, overall=38.25, db=0.00, mfg=76.49 ] C12 H8 N8 O9 - 408.0407 3.3930001 38.25 (407.0334, 5830.72)(408.0386, 1107.68) FindByMolecularFeature C12 H8 N8 O9 2
C12 H9 N10 O5 S3 [ C12 H9 N10 O5 S3, overall=45.73, db=0.00, mfg=91.46 ] C12 H9 N10 O5 S3 - 468.992 4.484 45.73 (467.9848, 4700.61)(468.9847, 1002.44)(469.9846, 845.8) FindByMolecularFeature C12 H9 N10 O5 S3 2
C12 H9 N2 [ C12 H9 N2, overall=28.19, db=0.00, mfg=56.38 ] C12 H9 N2 + 181.0775 3.2905002 28.19 (182.0848, 15980.54)(183.0784, 3883.92)(363.1571, 1269.18) FindByMolecularFeature C12 H9 N2 2
C12 H9 N5 O +3.081 [ C12 H9 N5 O, overall=40.51, db=0.00, mfg=81.01 ] C12 H9 N5 O +3.081 + 239.0808 3.081 40.51 (240.0905, 2521.28)(257.1145, 19947.24)(258.1146, 2964.84) FindByMolecularFeature C12 H9 N5 O 2
C12:5n-1,3,5,7,9 C12:5n-1,3,5,7,9 [ C12 H14 O2, overall=43.55, db=43.55, Lipid ID=LMFA01030243, METLIN ID=73918 ] C12:5n-1,3,5,7,9 + 190.0997 5.219 43.55 (191.107, 5057.64)(192.115, 1525.19)(381.2079, 1323.83) FindByMolecularFeature C12 H14 O2 2 LMFA01030243
C13 H11 N5 [ C13 H11 N5, overall=40.92, db=0.00, mfg=81.83 ] C13 H11 N5 + 237.1017 1.687 40.92 (238.109, 15738.85)(239.1108, 3174.89)(255.1344, 8009.37) FindByMolecularFeature C13 H11 N5 2
C13 H11 N5 +5.725 [ C13 H11 N5, overall=42.92, db=0.00, mfg=85.84 ] C13 H11 N5 +5.725 + 237.1011 5.725 42.92 (260.0902, 6752.24)(261.0928, 1187.77)(238.1084, 11581.78) FindByMolecularFeature C13 H11 N5 2
C13 H11 N5 S [ C13 H11 N5 S, overall=36.42, db=0.00, mfg=72.85 ] C13 H11 N5 S + 269.073 5.5525 36.42 (252.07, 4977.87)(292.0623, 8312.89)(270.0801, 14823.52)(271.0848, 2305.39) FindByMolecularFeature C13 H11 N5 S 2
C13 H13 N O3 [ C13 H13 N O3, overall=40.69, db=0.00, mfg=81.39 ] C13 H13 N O3 + 231.0902 5.6095 40.69 (254.08, 2439.68)(232.0974, 17789.0)(233.1007, 3312.68) FindByMolecularFeature C13 H13 N O3 2
C13 H13 N5 O [ C13 H13 N5 O, overall=23.81, db=0.00, mfg=47.61 ] C13 H13 N5 O + 255.1161 1.3970001 23.81 (238.1111, 10009.0)(239.1089, 3963.88)(256.1256, 8075.54)(273.1458, 3984.76) FindByMolecularFeature C13 H13 N5 O 2
C13 H14 Cl O [ C13 H14 Cl O, overall=23.81, db=0.00, mfg=47.62 ] C13 H14 Cl O + 221.0724 3.051 23.81 (222.0806, 3309.19)(239.1047, 1851.38) FindByMolecularFeature C13 H14 Cl O 2
C13 H16 N6 O2 +2.0295 [ C13 H16 N6 O2, overall=39.32, db=0.00, mfg=78.63 ] C13 H16 N6 O2 +2.0295 + 288.1325 2.0295 39.32 (311.1217, 1456.39)(289.1401, 7564.12)(290.1436, 1640.43) FindByMolecularFeature C13 H16 N6 O2 2
C13 H17 N5 [ C13 H17 N5, overall=35.04, db=0.00, mfg=70.08 ] C13 H17 N5 + 243.1471 3.1420002 35.04 (266.1384, 3135.69)(267.1392, 759.38)(261.181, 5808.06) FindByMolecularFeature C13 H17 N5 2
C13 H17 O4 [ C13 H17 O4, overall=41.98, db=0.00, mfg=83.95 ] C13 H17 O4 + 237.1122 3.521 41.98 (238.119, 10585.93)(239.1218, 1355.11)(240.1086, 1474.0)(255.1463, 19139.85)(256.1484, 3013.01) FindByMolecularFeature C13 H17 O4 2
C13 H18 N9 O3 [ C13 H18 N9 O3, overall=42.69, db=0.00, mfg=85.38 ] C13 H18 N9 O3 + 348.1534 0.93799996 42.69 (349.1604, 23157.18)(350.1636, 4142.44)(366.1908, 1634.86) FindByMolecularFeature C13 H18 N9 O3 2
C13 H19 N8 O [ C13 H19 N8 O, overall=43.14, db=0.00, mfg=86.27 ] C13 H19 N8 O + 303.1684 4.0594997 43.14 (304.1757, 10243.43)(305.1782, 1897.93) FindByMolecularFeature C13 H19 N8 O 2
C13 H2 Cl2 N4 O10 S5 [ C13 H2 Cl2 N4 O10 S5, overall=23.80, db=0.00, mfg=47.59 ] C13 H2 Cl2 N4 O10 S5 + 603.7789 0.88699996 23.8 (626.7645, 4770.24)(604.7879, 10114.01) FindByMolecularFeature C13 H2 Cl2 N4 O10 S5 2
C13 H20 N4 O S [ C13 H20 N4 O S, overall=48.66, db=0.00, mfg=97.31 ] C13 H20 N4 O S + 280.1366 3.9175 48.66 (281.1438, 245091.88)(282.1466, 38800.86)(283.1424, 12983.08)(298.176, 9246.89) FindByMolecularFeature C13 H20 N4 O S 2
C13 H20 N4 O4 [ C13 H20 N4 O4, overall=37.14, db=0.00, mfg=74.28 ] C13 H20 N4 O4 + 296.1477 3.3899999 37.14 (319.1369, 13161.76)(297.155, 23539.01)(298.1623, 4550.2)(314.1812, 4560.53) FindByMolecularFeature C13 H20 N4 O4 2
C13 H20 N5 O4 [ C13 H20 N5 O4, overall=23.79, db=0.00, mfg=47.59 ] C13 H20 N5 O4 + 310.1526 1.3995 23.79 (311.1589, 5060.22)(328.1879, 4663.86) FindByMolecularFeature C13 H20 N5 O4 2
C13 H23 Cl N4 [ C13 H23 Cl N4, overall=23.69, db=0.00, mfg=47.39 ] C13 H23 Cl N4 + 270.1586 3.3379998 23.69 (293.1506, 1365.47)(271.1666, 4022.01)(272.1617, 1480.71) FindByMolecularFeature C13 H23 Cl N4 2
C13 H24 N O4 [ C13 H24 N O4, overall=48.91, db=0.00, mfg=97.82 ] C13 H24 N O4 + 258.1699 4.1135 48.91 (259.1772, 123884.45)(260.1801, 17388.33)(261.1819, 1795.0) FindByMolecularFeature C13 H24 N O4 2
C13 H24 O3 S2 [ C13 H24 O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C13 H24 O3 S2 + 292.1168 3.3990002 23.81 (315.1061, 5327.63)(310.1505, 2700.67) FindByMolecularFeature C13 H24 O3 S2 2
C13 H25 N O3 +13.1970005 [ C13 H25 N O3, overall=32.29, db=0.00, mfg=64.59 ] C13 H25 N O3 +13.1970005 + 243.1843 13.1970005 32.29 (226.1811, 17663.35)(227.1837, 4646.11)(266.1745, 1828.16)(244.1922, 3914.05) FindByMolecularFeature C13 H25 N O3 2
C13 H26 N2 S2 [ C13 H26 N2 S2, overall=23.78, db=0.00, mfg=47.55 ] C13 H26 N2 S2 + 274.1514 1.008 23.78 (297.1431, 1593.0)(275.1581, 4316.29)(292.1862, 1844.74) FindByMolecularFeature C13 H26 N2 S2 2
C13 H27 Cl N7 O [ C13 H27 Cl N7 O, overall=23.80, db=0.00, mfg=47.60 ] C13 H27 Cl N7 O + 332.194 3.6555 23.8 (355.1857, 1615.24)(333.2009, 3647.48) FindByMolecularFeature C13 H27 Cl N7 O 2
C13 H27 N O S2 [ C13 H27 N O S2, overall=23.80, db=0.00, mfg=47.60 ] C13 H27 N O S2 + 277.1538 7.922 23.8 (278.1611, 3252.58)(279.158, 1288.52)(295.1873, 1715.52) FindByMolecularFeature C13 H27 N O S2 2
C13 H28 N3 O2 S2 [ C13 H28 N3 O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C13 H28 N3 O2 S2 + 322.1633 5.4915 23.81 (340.1961, 3344.12)(662.3589, 3907.57) FindByMolecularFeature C13 H28 N3 O2 S2 2
C13 H4 Cl2 O5 S3 [ C13 H4 Cl2 O5 S3, overall=23.81, db=0.00, mfg=47.62 ] C13 H4 Cl2 O5 S3 + 405.86 0.885 23.81 (428.849, 10485.95)(812.7287, 5486.73) FindByMolecularFeature C13 H4 Cl2 O5 S3 2
C13 H6 N O4 S5 [ C13 H6 N O4 S5, overall=23.81, db=0.00, mfg=47.62 ] C13 H6 N O4 S5 + 399.8931 0.883 23.81 (422.8827, 13028.5)(822.7693, 2891.12) FindByMolecularFeature C13 H6 N O4 S5 2
C14 H Cl3 N O11 S5 [ C14 H Cl3 N O11 S5, overall=20.29, db=0.00, mfg=40.58 ] C14 H Cl3 N O11 S5 - 623.7198 0.87950003 20.29 (622.7124, 6781.81)(604.702, 3677.05)(605.7136, 1529.05) FindByMolecularFeature C14 H Cl3 N O11 S5 2
C14 H10 O20 +6.349 [ C14 H10 O20, overall=17.76, db=0.00, mfg=35.52 ] C14 H10 O20 +6.349 + 497.9723 6.349 17.76 (498.9795, 45959.72)(499.9806, 1595.15) FindByMolecularFeature C14 H10 O20 2
C14 H11 Cl3 N10 S5 [ C14 H11 Cl3 N10 S5, overall=23.81, db=0.00, mfg=47.62 ] C14 H11 Cl3 N10 S5 + 583.8868 0.878 23.81 (566.8864, 9421.93)(584.891, 10540.46) FindByMolecularFeature C14 H11 Cl3 N10 S5 2
C14 H13 N2 [ C14 H13 N2, overall=23.76, db=0.00, mfg=47.51 ] C14 H13 N2 + 209.1095 3.1385 23.76 (232.0986, 5678.48)(210.115, 4164.91) FindByMolecularFeature C14 H13 N2 2
C14 H13 N2 O [ C14 H13 N2 O, overall=28.02, db=0.00, mfg=56.03 ] C14 H13 N2 O + 225.1049 1.3945 28.02 (226.1122, 9970.19)(227.1086, 2827.35)(243.1356, 3539.52) FindByMolecularFeature C14 H13 N2 O 2
C14 H13 N5 O +3.6065001 [ C14 H13 N5 O, overall=37.61, db=0.00, mfg=75.23 ] C14 H13 N5 O +3.6065001 + 267.1118 3.6065001 37.61 (268.119, 7930.81)(269.1219, 1983.57)(285.1464, 6902.09) FindByMolecularFeature C14 H13 N5 O 2
C14 H2 Cl2 N2 O13 S5 [ C14 H2 Cl2 N2 O13 S5, overall=20.15, db=0.00, mfg=40.30 ] C14 H2 Cl2 N2 O13 S5 - 635.7498 0.87950003 20.15 (634.7425, 8971.9)(635.743, 1321.72)(636.7346, 6189.06) FindByMolecularFeature C14 H2 Cl2 N2 O13 S5 2
C14 H20 Cl N3 [ C14 H20 Cl N3, overall=37.74, db=0.00, mfg=75.47 ] C14 H20 Cl N3 + 265.1351 3.2625 37.74 (266.1424, 16994.21)(267.1426, 2612.09)(268.1412, 3683.64) FindByMolecularFeature C14 H20 Cl N3 2
C14 H21 Cl N17 O2 [ C14 H21 Cl N17 O2, overall=41.89, db=0.00, mfg=83.77 ] C14 H21 Cl N17 O2 - 494.1753 3.5415 41.89 (493.1681, 3630.95)(494.1692, 1036.47)(495.1678, 1388.72) FindByMolecularFeature C14 H21 Cl N17 O2 2
C14 H21 N3 O2 [ C14 H21 N3 O2, overall=31.89, db=0.00, mfg=63.79 ] C14 H21 N3 O2 + 263.1592 1.3975 31.89 (286.1476, 7358.15)(287.1454, 2877.48)(288.1434, 3543.98)(264.1709, 7168.89)(265.1717, 1981.89) FindByMolecularFeature C14 H21 N3 O2 2
C14 H23 N O4 S [ C14 H23 N O4 S, overall=43.07, db=0.00, mfg=86.13 ] C14 H23 N O4 S + 301.1352 4.596 43.07 (302.1425, 24214.91)(303.1457, 3847.38)(304.1453, 2650.27) FindByMolecularFeature C14 H23 N O4 S 2
C14 H24 Cl N2 S [ C14 H24 Cl N2 S, overall=23.79, db=0.00, mfg=47.59 ] C14 H24 Cl N2 S + 287.138 1.3955 23.79 (270.1353, 12478.76)(271.1342, 5669.06)(288.1408, 5726.88)(305.1686, 1601.25) FindByMolecularFeature C14 H24 Cl N2 S 2
C14 H24 Cl N3 S [ C14 H24 Cl N3 S, overall=23.81, db=0.00, mfg=47.62 ] C14 H24 Cl N3 S + 301.1376 1.3985 23.81 (284.1379, 3230.77)(324.1272, 2887.73)(302.1449, 8659.72)(303.1535, 3199.98)(304.1477, 1555.02) FindByMolecularFeature C14 H24 Cl N3 S 2
C14 H25 N5 O2 [ C14 H25 N5 O2, overall=40.63, db=0.00, mfg=81.27 ] C14 H25 N5 O2 + 295.2007 4.127 40.63 (318.1914, 2335.33)(296.208, 9317.18)(297.2106, 2062.98) FindByMolecularFeature C14 H25 N5 O2 2
C14 H25 N5 O3 [ C14 H25 N5 O3, overall=48.26, db=0.00, mfg=96.52 ] C14 H25 N5 O3 + 311.1959 3.876 48.26 (312.2032, 61984.61)(313.2049, 11991.63)(314.2043, 1929.39) FindByMolecularFeature C14 H25 N5 O3 2
C14 H25 N8 O7 [ C14 H25 N8 O7, overall=40.58, db=0.00, mfg=81.17 ] C14 H25 N8 O7 + 417.1846 1.619 40.58 (440.1715, 1300.3)(418.1919, 49469.97)(419.1963, 9503.15) FindByMolecularFeature C14 H25 N8 O7 2
C14 H29 N3 O2 [ C14 H29 N3 O2, overall=37.46, db=0.00, mfg=74.93 ] C14 H29 N3 O2 + 271.2264 4.472 37.46 (294.2176, 2002.86)(272.2337, 7279.23)(273.2366, 1770.22) FindByMolecularFeature C14 H29 N3 O2 2
C14 H29 O2 [ C14 H29 O2, overall=42.41, db=0.00, mfg=84.81 ] C14 H29 O2 + 229.2163 3.2915 42.41 (230.2236, 40183.85)(231.2262, 6171.38) FindByMolecularFeature C14 H29 O2 2
C14 H3 Cl O8 S2 [ C14 H3 Cl O8 S2, overall=40.83, db=0.00, mfg=81.66 ] C14 H3 Cl O8 S2 + 397.896 0.8835 40.83 (420.8855, 43951.73)(421.8865, 3230.78)(422.8825, 15155.65)(818.7733, 4109.29)(398.8972, 1855.85) FindByMolecularFeature C14 H3 Cl O8 S2 2
C14 H3 N2 O13 S [ C14 H3 N2 O13 S, overall=30.02, db=0.00, mfg=60.04 ] C14 H3 N2 O13 S + 438.9365 6.1385 30.02 (439.9438, 44532.61)(440.9466, 1958.63) FindByMolecularFeature C14 H3 N2 O13 S 2
C14 H4 Cl2 N O5 [ C14 H4 Cl2 N O5, overall=40.37, db=0.00, mfg=80.74 ] C14 H4 Cl2 N O5 - 335.9463 4.1295 40.37 (334.939, 4805.27)(335.9424, 1217.87)(336.9371, 3175.09)(337.9406, 777.71) FindByMolecularFeature C14 H4 Cl2 N O5 2
C14 H9 Cl3 N3 O11 S4 [ C14 H9 Cl3 N3 O11 S4, overall=32.84, db=0.00, mfg=65.69 ] C14 H9 Cl3 N3 O11 S4 + 627.8238 0.8825 32.84 (650.8144, 3580.42)(628.8309, 12980.26)(629.8151, 3844.46)(630.8255, 9656.64)(631.8176, 3562.51)(632.8194, 9976.32)(633.8278, 2645.81) FindByMolecularFeature C14 H9 Cl3 N3 O11 S4 2
C15 H15 Cl [ C15 H15 Cl, overall=23.81, db=0.00, mfg=47.61 ] C15 H15 Cl + 230.087 1.404 23.81 (253.0812, 1330.52)(231.0944, 7997.98)(248.1201, 2586.0) FindByMolecularFeature C15 H15 Cl 2
C15 H16 O4 S [ C15 H16 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C15 H16 O4 S + 292.0778 0.998 23.81 (275.0749, 11735.78)(315.0718, 1136.75)(293.0842, 4590.57)(310.1158, 5523.83) FindByMolecularFeature C15 H16 O4 S 2
C15 H2 Cl2 N3 O8 S4 [ C15 H2 Cl2 N3 O8 S4, overall=38.07, db=0.00, mfg=76.13 ] C15 H2 Cl2 N3 O8 S4 + 549.8109 0.8855 38.07 (550.8182, 15103.82)(551.822, 2674.26)(552.8139, 13272.45) FindByMolecularFeature C15 H2 Cl2 N3 O8 S4 2
C15 H20 Cl O2 [ C15 H20 Cl O2, overall=23.79, db=0.00, mfg=47.59 ] C15 H20 Cl O2 + 267.1165 1.6795 23.79 (268.1243, 7469.21)(269.1197, 3298.97)(285.1491, 2914.68) FindByMolecularFeature C15 H20 Cl O2 2
C15 H22 N9 [ C15 H22 N9, overall=42.93, db=0.00, mfg=85.86 ] C15 H22 N9 + 328.2002 4.724 42.93 (351.1911, 3080.18)(329.2075, 50084.04)(330.2101, 9123.8) FindByMolecularFeature C15 H22 N9 2
C15 H29 N O2 +10.1255 [ C15 H29 N O2, overall=23.79, db=0.00, mfg=47.58 ] C15 H29 N O2 +10.1255 + 255.22 10.1255 23.79 (278.2096, 1946.69)(256.2272, 2808.87) FindByMolecularFeature C15 H29 N O2 2
C15 H3 Cl N O12 S5 [ C15 H3 Cl N O12 S5, overall=23.81, db=0.00, mfg=47.61 ] C15 H3 Cl N O12 S5 + 583.7971 0.883 23.81 (606.7839, 9656.39)(584.8069, 3471.4) FindByMolecularFeature C15 H3 Cl N O12 S5 2
C15 H31 N3 O2 [ C15 H31 N3 O2, overall=43.12, db=0.00, mfg=86.24 ] C15 H31 N3 O2 + 285.2419 4.685 43.12 (286.2491, 11397.32)(287.2525, 2078.39) FindByMolecularFeature C15 H31 N3 O2 2
C15 H38 N6 O6 S2 [ C15 H38 N6 O6 S2, overall=43.11, db=0.00, mfg=86.21 ] C15 H38 N6 O6 S2 + 462.2306 3.333 43.11 (485.22, 6031.06)(486.222, 1617.26)(463.2379, 12197.02)(464.2417, 2662.48)(465.2251, 1760.72) FindByMolecularFeature C15 H38 N6 O6 S2 2
C15 H5 Cl N3 O17 [ C15 H5 Cl N3 O17, overall=45.49, db=0.00, mfg=90.98 ] C15 H5 Cl N3 O17 - 533.9312 10.745501 45.49 (532.924, 5862.73)(533.9279, 862.04)(534.9213, 1915.18) FindByMolecularFeature C15 H5 Cl N3 O17 2
C15 H5 N2 O3 [ C15 H5 N2 O3, overall=42.80, db=0.00, mfg=85.60 ] C15 H5 N2 O3 - 261.0302 1.3855 42.8 (260.0229, 7585.32)(261.0267, 1232.14) FindByMolecularFeature C15 H5 N2 O3 2
C15 H7 Cl3 O14 S4 [ C15 H7 Cl3 O14 S4, overall=36.50, db=0.00, mfg=72.99 ] C15 H7 Cl3 O14 S4 - 643.7824 0.8735 36.5 (642.7751, 7991.97)(643.7716, 1234.62)(644.7675, 9062.26)(645.7653, 977.45)(646.7628, 3768.4) FindByMolecularFeature C15 H7 Cl3 O14 S4 2
C16 H Cl N3 O4 S5 [ C16 H Cl N3 O4 S5, overall=37.08, db=0.00, mfg=74.16 ] C16 H Cl N3 O4 S5 - 493.8266 0.877 37.08 (492.8193, 25830.52)(493.8233, 1743.41)(494.8162, 10178.74)(538.826, 3497.14) FindByMolecularFeature C16 H Cl N3 O4 S5 2
C16 H15 N O [ C16 H15 N O, overall=23.76, db=0.00, mfg=47.51 ] C16 H15 N O - 237.1131 10.5895 23.76 (519.2287, 891.88)(236.1054, 2417.33)(237.1078, 774.09) FindByMolecularFeature C16 H15 N O 2
C16 H17 N2 O3 [ C16 H17 N2 O3, overall=37.86, db=0.00, mfg=75.73 ] C16 H17 N2 O3 + 285.123 4.092 37.86 (268.121, 3192.45)(308.1118, 8136.12)(309.1254, 1600.15)(286.1292, 2232.08) FindByMolecularFeature C16 H17 N2 O3 2
C16 H19 N15 O2 [ C16 H19 N15 O2, overall=42.41, db=0.00, mfg=84.82 ] C16 H19 N15 O2 + 453.1848 1.379 42.41 (476.1808, 1166.7)(454.1921, 7297.17)(455.1946, 1627.84)(471.2234, 1913.88) FindByMolecularFeature C16 H19 N15 O2 2
C16 H21 N2 O2 [ C16 H21 N2 O2, overall=23.81, db=0.00, mfg=47.62 ] C16 H21 N2 O2 + 273.1609 8.832001 23.81 (569.3098, 3141.95)(274.1681, 2390.12) FindByMolecularFeature C16 H21 N2 O2 2
C16 H22 N4 O [ C16 H22 N4 O, overall=42.03, db=0.00, mfg=84.06 ] C16 H22 N4 O + 286.1785 5.38 42.03 (269.1753, 15854.46)(270.178, 3194.17)(309.1675, 4651.52)(287.1861, 3767.4)(304.2109, 1394.35) FindByMolecularFeature C16 H22 N4 O 2
C16 H26 N14 O3 +3.37 [ C16 H26 N14 O3, overall=41.99, db=0.00, mfg=83.97 ] C16 H26 N14 O3 +3.37 + 462.2311 3.37 41.99 (485.2204, 7026.14)(463.2384, 11245.72)(464.241, 2722.45) FindByMolecularFeature C16 H26 N14 O3 2
C16 H29 N2 S2 [ C16 H29 N2 S2, overall=34.08, db=0.00, mfg=68.16 ] C16 H29 N2 S2 + 313.1746 1.394 34.08 (336.1656, 2362.68)(314.1819, 11543.74)(315.1777, 5186.51)(331.2089, 8589.13)(332.211, 2224.25)(333.2117, 1883.78) FindByMolecularFeature C16 H29 N2 S2 2
C16 H34 O3 +12.2665 [ C16 H34 O3, overall=23.61, db=0.00, mfg=47.21 ] C16 H34 O3 +12.2665 + 274.2509 12.2665 23.61 (275.2584, 2203.75)(292.2853, 2164.11) FindByMolecularFeature C16 H34 O3 2
C16 H35 N O [ C16 H35 N O, overall=22.96, db=0.00, mfg=45.91 ] C16 H35 N O + 257.2726 11.914 22.96 (280.2634, 4475.95)(258.2798, 63699.1) FindByMolecularFeature C16 H35 N O 2
C16 H5 Cl O2 S4 [ C16 H5 Cl O2 S4, overall=23.81, db=0.00, mfg=47.61 ] C16 H5 Cl O2 S4 - 391.8869 0.8715 23.81 (842.7861, 2336.3)(390.8797, 5606.3) FindByMolecularFeature C16 H5 Cl O2 S4 2
C16 H5 Cl3 O7 S5 [ C16 H5 Cl3 O7 S5, overall=23.80, db=0.00, mfg=47.61 ] C16 H5 Cl3 O7 S5 + 573.7672 0.8865 23.8 (596.759, 10471.16)(574.7778, 3686.56) FindByMolecularFeature C16 H5 Cl3 O7 S5 2
C16 H6 S3 [ C16 H6 S3, overall=38.26, db=0.00, mfg=76.52 ] C16 H6 S3 - 293.9646 0.82299995 38.26 (292.9573, 3857.05)(293.958, 999.03)(294.9519, 933.34) FindByMolecularFeature C16 H6 S3 2
C16:4n-4,8,10,14 +8.028 C16:4n-4,8,10,14 [ C16 H24 O2, overall=80.60, db=80.60, Lipid ID=LMFA01030280, METLIN ID=73954 ] C16:4n-4,8,10,14 +8.028 + 266.1885 8.028 80.6 (249.1856, 14356.59)(250.1883, 3109.09)(267.1953, 9876.48)(268.199, 2397.13) FindByMolecularFeature C16 H24 O2 2 LMFA01030280
C17 H19 N2 O4 [ C17 H19 N2 O4, overall=30.67, db=0.00, mfg=61.35 ] C17 H19 N2 O4 + 315.1333 1.3975 30.67 (316.1413, 14790.19)(317.1436, 5211.1)(333.1661, 15884.13)(334.1641, 4850.04) FindByMolecularFeature C17 H19 N2 O4 2
C17 H21 N16 O6 [ C17 H21 N16 O6, overall=37.68, db=0.00, mfg=75.35 ] C17 H21 N16 O6 + 545.182 5.2095003 37.68 (546.1893, 6719.41)(547.1939, 1909.77) FindByMolecularFeature C17 H21 N16 O6 2
C17 H21 N5 O3 [ C17 H21 N5 O3, overall=41.82, db=0.00, mfg=83.64 ] C17 H21 N5 O3 + 343.1647 3.751 41.82 (344.172, 19417.91)(345.1756, 4307.6)(361.1976, 2081.58) FindByMolecularFeature C17 H21 N5 O3 2
C17 H24 N2 O3 -7.246 [ C17 H24 N2 O3, overall=42.47, db=0.00, mfg=84.93 ] C17 H24 N2 O3 -7.246 - 304.1782 7.246 42.47 (303.1709, 9911.27)(304.1738, 1937.0)(349.1763, 2466.14) FindByMolecularFeature C17 H24 N2 O3 2
C17 H3 Cl O14 S5 [ C17 H3 Cl O14 S5, overall=23.80, db=0.00, mfg=47.60 ] C17 H3 Cl O14 S5 + 625.7803 0.8845 23.8 (608.7783, 12319.1)(626.7847, 5130.87) FindByMolecularFeature C17 H3 Cl O14 S5 2
C17 H31 N2 [ C17 H31 N2, overall=23.58, db=0.00, mfg=47.16 ] C17 H31 N2 + 263.2474 11.7085 23.58 (286.2383, 1319.71)(264.2539, 3342.9)(265.2571, 1228.72) FindByMolecularFeature C17 H31 N2 2
C17 H32 O S2 [ C17 H32 O S2, overall=23.79, db=0.00, mfg=47.58 ] C17 H32 O S2 + 316.1897 8.7575 23.79 (339.179, 2059.41)(334.2234, 1528.72) FindByMolecularFeature C17 H32 O S2 2
C17 H35 N8 [ C17 H35 N8, overall=38.68, db=0.00, mfg=77.37 ] C17 H35 N8 + 351.2983 11.7505 38.68 (352.3055, 6262.71)(353.3097, 1703.2) FindByMolecularFeature C17 H35 N8 2
C17 H42 N9 S2 [ C17 H42 N9 S2, overall=23.79, db=0.00, mfg=47.59 ] C17 H42 N9 S2 + 436.3026 10.6115 23.79 (459.2898, 1450.66)(454.3371, 2630.45)(455.339, 1607.43) FindByMolecularFeature C17 H42 N9 S2 2
C17 H44 N16 O7 [ C17 H44 N16 O7, overall=40.74, db=0.00, mfg=81.49 ] C17 H44 N16 O7 + 584.3574 6.054 40.74 (585.3647, 41927.6)(586.3673, 9218.1) FindByMolecularFeature C17 H44 N16 O7 2
C17 H5 N2 O3 [ C17 H5 N2 O3, overall=42.24, db=0.00, mfg=84.49 ] C17 H5 N2 O3 - 285.0302 4.299 42.24 (284.0229, 4110.68)(285.0249, 772.18) FindByMolecularFeature C17 H5 N2 O3 2
C17 H6 N3 O10 [ C17 H6 N3 O10, overall=36.45, db=0.00, mfg=72.89 ] C17 H6 N3 O10 - 412.0056 7.343 36.45 (410.9983, 3249.48)(412.0006, 894.46) FindByMolecularFeature C17 H6 N3 O10 2
C17 N2 O10 S [ C17 N2 O10 S, overall=30.09, db=0.00, mfg=60.19 ] C17 N2 O10 S + 423.9264 6.081 30.09 (424.9339, 36637.45)(425.9352, 3166.49) FindByMolecularFeature C17 N2 O10 S 2
C18 H18 N6 O2 +6.5605 [ C18 H18 N6 O2, overall=37.43, db=0.00, mfg=74.86 ] C18 H18 N6 O2 +6.5605 + 350.1483 6.5605 37.43 (373.1381, 4005.02)(351.1559, 5465.67)(368.1817, 10949.81)(369.1865, 2960.85) FindByMolecularFeature C18 H18 N6 O2 2
C18 H19 N2 O22 +6.6775 [ C18 H19 N2 O22, overall=31.02, db=0.00, mfg=62.04 ] C18 H19 N2 O22 +6.6775 + 615.0424 6.6775 31.02 (616.0497, 50901.33)(617.0525, 3649.85) FindByMolecularFeature C18 H19 N2 O22 2
C18 H2 Cl2 N O10 S5 [ C18 H2 Cl2 N O10 S5, overall=30.14, db=0.00, mfg=60.28 ] C18 H2 Cl2 N O10 S5 - 621.7686 0.878 30.14 (620.7613, 10223.58)(621.7601, 1709.2)(622.7523, 5030.37) FindByMolecularFeature C18 H2 Cl2 N O10 S5 2
C18 H21 N12 O4 [ C18 H21 N12 O4, overall=40.70, db=0.00, mfg=81.40 ] C18 H21 N12 O4 + 469.1807 1.1575 40.7 (492.1698, 6084.37)(493.1719, 1662.88)(470.186, 2303.5) FindByMolecularFeature C18 H21 N12 O4 2
C18 H22 O S [ C18 H22 O S, overall=23.81, db=0.00, mfg=47.62 ] C18 H22 O S + 286.1398 6.446 23.81 (269.1366, 11170.32)(287.1464, 1664.8)(304.1747, 1488.49) FindByMolecularFeature C18 H22 O S 2
C18 H25 N O2 S [ C18 H25 N O2 S, overall=26.11, db=0.00, mfg=52.23 ] C18 H25 N O2 S + 319.1616 1.6275 26.11 (342.1526, 1915.05)(320.1689, 5456.41)(321.1659, 1918.8) FindByMolecularFeature C18 H25 N O2 S 2
C18 H27 N2 O20 [ C18 H27 N2 O20, overall=28.25, db=0.00, mfg=56.51 ] C18 H27 N2 O20 + 591.1138 6.6800003 28.25 (592.121, 15437.0)(593.1248, 1102.03) FindByMolecularFeature C18 H27 N2 O20 2
C18 H32 N4 O5 S2 [ C18 H32 N4 O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C18 H32 N4 O5 S2 + 448.1822 1.623 23.81 (471.1717, 3946.81)(449.1887, 1516.1) FindByMolecularFeature C18 H32 N4 O5 S2 2
C18 H34 O14 [ C18 H34 O14, overall=48.32, db=0.00, mfg=96.65 ] C18 H34 O14 + 474.1948 1.625 48.32 (497.1841, 35557.93)(498.1883, 7656.9)(499.192, 2479.73)(475.2024, 7678.18)(476.1959, 2763.03)(477.2045, 2070.26)(492.2283, 22479.56)(493.2331, 4851.43)(494.2241, 10153.17)(495.2267, 2673.3)(496.2268, 928.18) FindByMolecularFeature C18 H34 O14 2
C18 H41 N5 O7 [ C18 H41 N5 O7, overall=40.19, db=0.00, mfg=80.38 ] C18 H41 N5 O7 - 439.3003 10.59 40.19 (438.2931, 4222.64)(439.2965, 726.57) FindByMolecularFeature C18 H41 N5 O7 2
C18 H50 N14 O7 S [ C18 H50 N14 O7 S, overall=29.90, db=0.00, mfg=59.80 ] C18 H50 N14 O7 S + 606.3699 6.2825003 29.9 (607.3772, 18673.78)(608.3783, 1980.04) FindByMolecularFeature C18 H50 N14 O7 S 2
C18 H7 N6 O11 [ C18 H7 N6 O11, overall=36.43, db=0.00, mfg=72.86 ] C18 H7 N6 O11 - 483.0184 3.4194999 36.43 (482.0111, 3292.73)(483.0104, 826.66) FindByMolecularFeature C18 H7 N6 O11 2
C19 H Cl O14 S5 [ C19 H Cl O14 S5, overall=22.15, db=0.00, mfg=44.30 ] C19 H Cl O14 S5 - 647.7704 0.87450004 22.15 (1340.5428, 606.63)(646.7632, 4325.31)(647.7501, 1478.11)(648.7452, 3076.4) FindByMolecularFeature C19 H Cl O14 S5 2
C19 H22 N14 O7 [ C19 H22 N14 O7, overall=37.21, db=0.00, mfg=74.42 ] C19 H22 N14 O7 + 558.1785 1.598 37.21 (559.1858, 7745.89)(560.1911, 2250.57) FindByMolecularFeature C19 H22 N14 O7 2
C19 H26 Cl2 N5 O11 S2 [ C19 H26 Cl2 N5 O11 S2, overall=28.40, db=0.00, mfg=56.81 ] C19 H26 Cl2 N5 O11 S2 + 634.0424 6.3675003 28.4 (635.0501, 6770.02)(636.0524, 1922.25)(637.0604, 5284.58) FindByMolecularFeature C19 H26 Cl2 N5 O11 S2 2
C19 H26 N11 O [ C19 H26 N11 O, overall=34.01, db=0.00, mfg=68.02 ] C19 H26 N11 O + 424.2319 4.623 34.01 (447.221, 1274.44)(425.2392, 5601.54)(426.243, 2026.88) FindByMolecularFeature C19 H26 N11 O 2
C19 H27 N17 [ C19 H27 N17, overall=40.44, db=0.00, mfg=80.89 ] C19 H27 N17 - 493.2635 9.0585 40.44 (492.2562, 6585.61)(493.2594, 1973.28) FindByMolecularFeature C19 H27 N17 2
C19 H32 N4 O6 [ C19 H32 N4 O6, overall=40.27, db=0.00, mfg=80.55 ] C19 H32 N4 O6 + 412.2318 5.513 40.27 (413.2392, 1514.63)(430.2656, 29199.98)(431.2697, 5553.68) FindByMolecularFeature C19 H32 N4 O6 2
C19 H35 Cl N8 O8 [ C19 H35 Cl N8 O8, overall=39.92, db=0.00, mfg=79.84 ] C19 H35 Cl N8 O8 + 538.2238 3.8625 39.92 (539.231, 6303.15)(540.2332, 1333.74)(541.2436, 1969.67) FindByMolecularFeature C19 H35 Cl N8 O8 2
C19 H36 N10 [ C19 H36 N10, overall=42.47, db=0.00, mfg=84.94 ] C19 H36 N10 - 404.3127 13.5935 42.47 (807.6252, 688.66)(867.6289, 719.63)(868.6343, 605.31)(403.3054, 4468.1)(404.3084, 1084.64)(449.311, 3132.4)(450.3134, 753.55)(451.311, 824.6) FindByMolecularFeature C19 H36 N10 2
C19 H36 N16 O2 [ C19 H36 N16 O2, overall=41.79, db=0.00, mfg=83.58 ] C19 H36 N16 O2 + 520.3207 11.615 41.79 (521.328, 4031.83)(522.3295, 1016.01) FindByMolecularFeature C19 H36 N16 O2 2
C20 H Cl N O3 S [ C20 H Cl N O3 S, overall=32.82, db=0.00, mfg=65.64 ] C20 H Cl N O3 S + 369.9387 0.83650005 32.82 (370.9459, 5308.71)(371.9438, 2022.52)(372.9435, 2144.8) FindByMolecularFeature C20 H Cl N O3 S 2
C20 H11 N9 [ C20 H11 N9, overall=37.07, db=0.00, mfg=74.15 ] C20 H11 N9 + 377.1122 3.9895 37.07 (400.1063, 2712.08)(378.1195, 4867.62)(379.1265, 1336.84) FindByMolecularFeature C20 H11 N9 2
C20 H19 S5 [ C20 H19 S5, overall=35.33, db=0.00, mfg=70.67 ] C20 H19 S5 - 419.0113 1.3945 35.33 (418.004, 3846.14)(419.0018, 1108.18)(419.9932, 1220.67) FindByMolecularFeature C20 H19 S5 2
C20 H21 Cl N3 O2 [ C20 H21 Cl N3 O2, overall=34.06, db=0.00, mfg=68.12 ] C20 H21 Cl N3 O2 - 370.1333 10.3575 34.06 (369.1255, 1905.51)(370.1252, 783.56)(371.1239, 684.11) FindByMolecularFeature C20 H21 Cl N3 O2 2
C20 H3 N3 O10 S [ C20 H3 N3 O10 S, overall=31.65, db=0.00, mfg=63.30 ] C20 H3 N3 O10 S + 476.9528 6.2985 31.65 (477.9601, 13787.77)(478.9632, 1858.16) FindByMolecularFeature C20 H3 N3 O10 S 2
C20 H30 N2 O5 [ C20 H30 N2 O5, overall=47.41, db=0.00, mfg=94.82 ] C20 H30 N2 O5 + 378.2155 5.528 47.41 (401.2082, 1889.6)(379.2227, 23870.21)(380.2262, 5866.48)(381.2227, 1256.45) FindByMolecularFeature C20 H30 N2 O5 2
C20 H33 Cl N6 O9 [ C20 H33 Cl N6 O9, overall=38.37, db=0.00, mfg=76.75 ] C20 H33 Cl N6 O9 + 536.1976 1.401 38.37 (559.1857, 5960.58)(537.2049, 8227.05)(538.2101, 1773.72)(539.2107, 2489.34) FindByMolecularFeature C20 H33 Cl N6 O9 2
C20 H34 N7 +11.9965 [ C20 H34 N7, overall=40.48, db=0.00, mfg=80.97 ] C20 H34 N7 +11.9965 + 372.287 11.9965 40.48 (395.2764, 12582.14)(396.2796, 3634.61)(390.3211, 3164.88) FindByMolecularFeature C20 H34 N7 2
C20 H34 N7 O2 [ C20 H34 N7 O2, overall=41.75, db=0.00, mfg=83.49 ] C20 H34 N7 O2 + 404.2774 7.7510004 41.75 (427.2665, 8988.2)(428.2694, 2389.68)(422.3116, 2805.77) FindByMolecularFeature C20 H34 N7 O2 2
C20 H39 N4 [ C20 H39 N4, overall=33.21, db=0.00, mfg=66.41 ] C20 H39 N4 + 335.3181 13.728001 33.21 (358.3063, 2821.26)(336.3257, 4536.12)(337.3274, 1597.0) FindByMolecularFeature C20 H39 N4 2
C20 H43 N [ C20 H43 N, overall=48.99, db=0.00, mfg=97.98 ] C20 H43 N + 297.3403 11.8685 48.99 (298.3476, 98942.23)(299.3508, 22724.86)(300.3532, 2823.7) FindByMolecularFeature C20 H43 N 2
C20 H7 Cl3 N4 O4 S5 [ C20 H7 Cl3 N4 O4 S5, overall=23.80, db=0.00, mfg=47.61 ] C20 H7 Cl3 N4 O4 S5 + 631.8161 0.88100004 23.8 (614.8145, 12367.01)(632.821, 9951.24) FindByMolecularFeature C20 H7 Cl3 N4 O4 S5 2
C21 H N O18 S2 [ C21 H N O18 S2, overall=30.69, db=0.00, mfg=61.37 ] C21 H N O18 S2 + 618.8627 6.075 30.69 (619.8701, 5421.53)(620.8732, 1473.09) FindByMolecularFeature C21 H N O18 S2 2
C21 H25 N14 [ C21 H25 N14, overall=38.26, db=0.00, mfg=76.52 ] C21 H25 N14 - 473.2374 10.0005 38.26 (472.2302, 5022.7)(473.2351, 1555.49) FindByMolecularFeature C21 H25 N14 2
C21 H25 N18 O6 [ C21 H25 N18 O6, overall=38.15, db=0.00, mfg=76.29 ] C21 H25 N18 O6 + 625.2197 1.3985 38.15 (626.2269, 10658.65)(627.2317, 3212.57) FindByMolecularFeature C21 H25 N18 O6 2
C21 H26 N18 O4 [ C21 H26 N18 O4, overall=38.74, db=0.00, mfg=77.47 ] C21 H26 N18 O4 - 594.2375 9.8825 38.74 (593.23, 2611.22)(594.2342, 795.86) FindByMolecularFeature C21 H26 N18 O4 2
C21 H26 N24 O3 -3.16 [ C21 H26 N24 O3, overall=38.19, db=0.00, mfg=76.38 ] C21 H26 N24 O3 -3.16 - 662.2619 3.16 38.19 (661.2547, 6806.18)(662.2592, 2007.32)(721.2756, 3546.56) FindByMolecularFeature C21 H26 N24 O3 2
C21 H3 Cl3 O13 S5 [ C21 H3 Cl3 O13 S5, overall=23.78, db=0.00, mfg=47.57 ] C21 H3 Cl3 O13 S5 + 727.7234 0.89699996 23.78 (750.7137, 7410.9)(745.7603, 5241.61) FindByMolecularFeature C21 H3 Cl3 O13 S5 2
C21 H40 O15 [ C21 H40 O15, overall=43.05, db=0.00, mfg=86.10 ] C21 H40 O15 + 532.2362 3.3985 43.05 (555.2256, 11628.97)(556.2291, 2421.47)(557.237, 1166.39)(533.2458, 1588.75)(550.2709, 2728.84) FindByMolecularFeature C21 H40 O15 2
C21 H45 N +13.127001 [ C21 H45 N, overall=41.63, db=0.00, mfg=83.25 ] C21 H45 N +13.127001 + 311.3555 13.127001 41.63 (312.3625, 6412.34)(313.3658, 1719.45) FindByMolecularFeature C21 H45 N 2
C21 H50 N8 O9 S [ C21 H50 N8 O9 S, overall=23.81, db=0.00, mfg=47.62 ] C21 H50 N8 O9 S + 590.3389 6.0455 23.81 (591.3462, 6575.23)(592.3531, 4670.63)(608.376, 4424.42) FindByMolecularFeature C21 H50 N8 O9 S 2
C21 H52 N16 O9 [ C21 H52 N16 O9, overall=39.17, db=0.00, mfg=78.35 ] C21 H52 N16 O9 + 672.4099 6.2489996 39.17 (673.4172, 19625.17)(674.4207, 5227.31) FindByMolecularFeature C21 H52 N16 O9 2
C22 Cl2 O16 S5 [ C22 Cl2 O16 S5, overall=22.26, db=0.00, mfg=44.53 ] C22 Cl2 O16 S5 + 749.7161 0.894 22.26 (750.7234, 7406.85)(751.7242, 2114.95)(752.7112, 6556.65)(753.7236, 1586.58) FindByMolecularFeature C22 Cl2 O16 S5 2
C22 H10 N6 O4 [ C22 H10 N6 O4, overall=38.98, db=0.00, mfg=77.96 ] C22 H10 N6 O4 - 422.0763 5.41 38.98 (421.069, 3069.16)(422.0713, 604.47) FindByMolecularFeature C22 H10 N6 O4 2
C22 H18 N3 O13 S3 [ C22 H18 N3 O13 S3, overall=43.12, db=0.00, mfg=86.25 ] C22 H18 N3 O13 S3 - 627.9987 5.6025 43.12 (626.9915, 4284.06)(627.9953, 1258.48)(628.9978, 833.13) FindByMolecularFeature C22 H18 N3 O13 S3 2
C22 H23 N13 [ C22 H23 N13, overall=40.39, db=0.00, mfg=80.79 ] C22 H23 N13 - 469.2195 6.6495 40.39 (468.2122, 5236.4)(469.2165, 1409.08)(514.2176, 709.02) FindByMolecularFeature C22 H23 N13 2
C22 H26 N6 [ C22 H26 N6, overall=36.11, db=0.00, mfg=72.23 ] C22 H26 N6 + 374.2207 7.7685003 36.11 (397.2073, 1426.04)(375.2279, 6480.54)(376.2313, 2183.35) FindByMolecularFeature C22 H26 N6 2
C22 H3 Cl O21 S4 [ C22 H3 Cl O21 S4, overall=38.71, db=0.00, mfg=77.41 ] C22 H3 Cl O21 S4 - 765.7755 0.8725 38.71 (764.7682, 7567.12)(765.7701, 1597.76)(766.7628, 4145.76) FindByMolecularFeature C22 H3 Cl O21 S4 2
C22 H31 N10 O S [ C22 H31 N10 O S, overall=47.44, db=0.00, mfg=94.89 ] C22 H31 N10 O S - 483.2386 7.4605 47.44 (965.473, 6319.97)(966.4771, 3853.26)(967.478, 1617.63)(968.482, 630.23)(482.2283, 2625.13)(483.2299, 880.27) FindByMolecularFeature C22 H31 N10 O S 2
C22 H33 N20 O5 [ C22 H33 N20 O5, overall=36.11, db=0.00, mfg=72.22 ] C22 H33 N20 O5 + 657.2925 6.9285 36.11 (658.2998, 9569.18)(659.3046, 3319.45) FindByMolecularFeature C22 H33 N20 O5 2
C22 H35 N14 O [ C22 H35 N14 O, overall=41.33, db=0.00, mfg=82.66 ] C22 H35 N14 O + 511.3109 5.1935 41.33 (512.3189, 7675.14)(513.3207, 2215.89) FindByMolecularFeature C22 H35 N14 O 2
C22 H42 N3 O17 -3.3484998 [ C22 H42 N3 O17, overall=48.95, db=0.00, mfg=97.91 ] C22 H42 N3 O17 -3.3484998 - 620.2515 3.3484998 48.95 (1239.4979, 2475.11)(1240.4991, 1392.96)(619.2438, 10363.49)(620.2472, 3243.65)(621.2519, 1020.52)(665.2497, 54835.27)(666.2532, 13187.26)(667.2554, 4291.5)(668.2609, 863.35) FindByMolecularFeature C22 H42 N3 O17 2
C22 H43 N4 O20 -3.3470001 [ C22 H43 N4 O20, overall=46.76, db=0.00, mfg=93.52 ] C22 H43 N4 O20 -3.3470001 - 683.2469 3.3470001 46.76 (682.2397, 18340.5)(683.2431, 5356.78)(684.2453, 2350.15) FindByMolecularFeature C22 H43 N4 O20 2
C22 H45 N O3 +11.782 [ C22 H45 N O3, overall=37.94, db=0.00, mfg=75.87 ] C22 H45 N O3 +11.782 + 371.34 11.782 37.94 (394.3289, 5818.82)(395.3318, 1836.05)(372.3475, 7364.07)(373.3496, 2436.06) FindByMolecularFeature C22 H45 N O3 2
C23 H12 N11 O13 +6.487 [ C23 H12 N11 O13, overall=37.70, db=0.00, mfg=75.39 ] C23 H12 N11 O13 +6.487 + 650.0622 6.487 37.7 (651.0694, 6957.03)(652.0728, 1713.7) FindByMolecularFeature C23 H12 N11 O13 2
C23 H12 N13 O13 [ C23 H12 N13 O13, overall=37.73, db=0.00, mfg=75.47 ] C23 H12 N13 O13 + 678.0685 6.413 37.73 (679.0757, 10898.14)(680.0788, 3320.92) FindByMolecularFeature C23 H12 N13 O13 2
C23 H24 N11 O [ C23 H24 N11 O, overall=41.43, db=0.00, mfg=82.85 ] C23 H24 N11 O + 470.2164 5.6064997 41.43 (471.2236, 60575.57)(472.2267, 17313.11) FindByMolecularFeature C23 H24 N11 O 2
C23 H25 Cl N10 O [ C23 H25 Cl N10 O, overall=48.28, db=0.00, mfg=96.56 ] C23 H25 Cl N10 O - 492.1899 7.5795 48.28 (491.1826, 10281.07)(492.1862, 3422.93)(493.181, 4087.78)(494.1839, 1033.91) FindByMolecularFeature C23 H25 Cl N10 O 2
C23 H33 Cl N7 -8.3965 [ C23 H33 Cl N7, overall=48.07, db=0.00, mfg=96.13 ] C23 H33 Cl N7 -8.3965 - 442.2479 8.3965 48.07 (441.2406, 8634.28)(442.2434, 2483.82)(443.2387, 3007.26)(444.2413, 472.98) FindByMolecularFeature C23 H33 Cl N7 2
C23 H33 N22 [ C23 H33 N22, overall=37.18, db=0.00, mfg=74.36 ] C23 H33 N22 + 617.3244 5.359 37.18 (618.3317, 4123.69)(619.3376, 1368.16) FindByMolecularFeature C23 H33 N22 2
C23 H34 N7 O2 [ C23 H34 N7 O2, overall=40.10, db=0.00, mfg=80.20 ] C23 H34 N7 O2 + 440.2769 8.3105 40.1 (463.2665, 4438.74)(464.2708, 1320.01)(441.2831, 1859.38) FindByMolecularFeature C23 H34 N7 O2 2
C23 H36 N7 O2 [ C23 H36 N7 O2, overall=39.63, db=0.00, mfg=79.26 ] C23 H36 N7 O2 + 442.2927 8.3555 39.63 (465.282, 6571.05)(466.2845, 2105.93)(443.3008, 2799.92)(460.327, 3157.62) FindByMolecularFeature C23 H36 N7 O2 2
C23 H47 N8 O3 [ C23 H47 N8 O3, overall=40.33, db=0.00, mfg=80.66 ] C23 H47 N8 O3 + 483.3764 11.747999 40.33 (484.3837, 4264.78)(485.3879, 1206.74) FindByMolecularFeature C23 H47 N8 O3 2
C24 H24 N16 O3 [ C24 H24 N16 O3, overall=38.85, db=0.00, mfg=77.70 ] C24 H24 N16 O3 - 584.2212 8.2275 38.85 (583.214, 5541.14)(584.2182, 1816.85) FindByMolecularFeature C24 H24 N16 O3 2
C24 H29 N12 [ C24 H29 N12, overall=40.02, db=0.00, mfg=80.05 ] C24 H29 N12 + 485.2638 6.538 40.02 (486.2715, 6758.58)(487.275, 2169.55) FindByMolecularFeature C24 H29 N12 2
C24 H31 Cl N4 O8 [ C24 H31 Cl N4 O8, overall=42.00, db=0.00, mfg=84.00 ] C24 H31 Cl N4 O8 - 538.182 10.5895 42 (537.1748, 3594.49)(538.1778, 1009.68)(539.1757, 1421.5) FindByMolecularFeature C24 H31 Cl N4 O8 2
C24 H33 N22 O7 [ C24 H33 N22 O7, overall=36.32, db=0.00, mfg=72.63 ] C24 H33 N22 O7 - 741.289 3.736 36.32 (740.2817, 3029.85)(741.2853, 1142.21) FindByMolecularFeature C24 H33 N22 O7 2
C24 H40 N5 O7 S3 [ C24 H40 N5 O7 S3, overall=43.56, db=0.00, mfg=87.12 ] C24 H40 N5 O7 S3 - 606.2086 9.2325 43.56 (605.2014, 2738.64)(606.204, 900.23)(607.2034, 705.26) FindByMolecularFeature C24 H40 N5 O7 S3 2
C24 H43 Cl N5 S3 [ C24 H43 Cl N5 S3, overall=23.81, db=0.00, mfg=47.62 ] C24 H43 Cl N5 S3 + 532.2369 3.5180001 23.81 (555.2258, 4842.52)(533.2442, 1568.03)(550.2706, 3783.6) FindByMolecularFeature C24 H43 Cl N5 S3 2
C24 H44 O18 +3.54 [ C24 H44 O18, overall=49.31, db=0.00, mfg=98.63 ] C24 H44 O18 +3.54 + 620.2531 3.54 49.31 (643.2423, 39343.41)(644.2453, 10363.19)(645.2488, 3295.41)(621.262, 2626.98) FindByMolecularFeature C24 H44 O18 2
C24 H47 Cl N5 S3 [ C24 H47 Cl N5 S3, overall=23.81, db=0.00, mfg=47.61 ] C24 H47 Cl N5 S3 + 536.2678 3.5155 23.81 (559.2575, 4435.41)(537.2743, 2960.19) FindByMolecularFeature C24 H47 Cl N5 S3 2
C24 H49 N8 O4 [ C24 H49 N8 O4, overall=40.66, db=0.00, mfg=81.32 ] C24 H49 N8 O4 + 513.3884 11.1565 40.66 (514.3949, 4890.76)(515.3976, 1462.02) FindByMolecularFeature C24 H49 N8 O4 2
C24 H7 O22 S [ C24 H7 O22 S, overall=32.79, db=0.00, mfg=65.59 ] C24 H7 O22 S + 678.9153 6.8845 32.79 (679.9226, 12696.74)(680.9259, 2740.42) FindByMolecularFeature C24 H7 O22 S 2
C25 H Cl N2 O5 S [ C25 H Cl N2 O5 S, overall=41.32, db=0.00, mfg=82.64 ] C25 H Cl N2 O5 S - 475.9288 5.6029997 41.32 (474.9215, 3430.58)(475.9253, 1094.96)(476.9212, 1422.21) FindByMolecularFeature C25 H Cl N2 O5 S 2
C25 H O9 S5 [ C25 H O9 S5, overall=36.95, db=0.00, mfg=73.91 ] C25 H O9 S5 + 604.8234 0.9285 36.95 (605.8307, 3727.87)(606.8311, 1546.55)(607.8318, 1416.83) FindByMolecularFeature C25 H O9 S5 2
C25 H2 N O22 [ C25 H2 N O22, overall=34.90, db=0.00, mfg=69.80 ] C25 H2 N O22 + 667.9079 6.861 34.9 (668.9152, 13896.21)(669.9201, 3399.81) FindByMolecularFeature C25 H2 N O22 2
C25 H27 N2 O3 [ C25 H27 N2 O3, overall=24.52, db=0.00, mfg=49.05 ] C25 H27 N2 O3 + 403.2071 1.3959999 24.52 (386.2069, 2649.76)(404.2118, 4126.9)(405.2033, 1902.74) FindByMolecularFeature C25 H27 N2 O3 2
C25 H29 N2 O5 S [ C25 H29 N2 O5 S, overall=23.81, db=0.00, mfg=47.62 ] C25 H29 N2 O5 S + 469.1799 1.181 23.81 (492.1692, 5960.68)(470.187, 3307.1) FindByMolecularFeature C25 H29 N2 O5 S 2
C25 H29 N3 O4 [ C25 H29 N3 O4, overall=46.38, db=0.00, mfg=92.76 ] C25 H29 N3 O4 + 435.2157 5.2764997 46.38 (436.223, 25578.78)(437.2263, 7588.31)(438.2353, 1788.96) FindByMolecularFeature C25 H29 N3 O4 2
C25 H34 N23 O [ C25 H34 N23 O, overall=39.26, db=0.00, mfg=78.53 ] C25 H34 N23 O + 672.3315 3.3945 39.26 (673.3388, 6455.95)(674.34, 2286.94) FindByMolecularFeature C25 H34 N23 O 2
C25 H36 N7 O2 [ C25 H36 N7 O2, overall=40.87, db=0.00, mfg=81.73 ] C25 H36 N7 O2 + 466.2928 7.0345 40.87 (489.282, 2954.88)(467.3001, 6208.79)(468.3038, 1793.34) FindByMolecularFeature C25 H36 N7 O2 2
C25 H4 N O24 [ C25 H4 N O24, overall=34.38, db=0.00, mfg=68.76 ] C25 H4 N O24 - 701.9133 13.7115 34.38 (700.906, 4072.02)(701.9088, 816.95) FindByMolecularFeature C25 H4 N O24 2
C25 H41 Cl3 N3 O14 S [ C25 H41 Cl3 N3 O14 S, overall=45.72, db=0.00, mfg=91.43 ] C25 H41 Cl3 N3 O14 S - 744.138 5.023 45.72 (743.1307, 4988.86)(744.1349, 1376.03)(745.1278, 5500.11)(746.1314, 1621.68)(747.1273, 1888.57) FindByMolecularFeature C25 H41 Cl3 N3 O14 S 2
C25 H49 N5 O11 [ C25 H49 N5 O11, overall=47.04, db=0.00, mfg=94.09 ] C25 H49 N5 O11 - 595.343 6.941 47.04 (594.3357, 31748.39)(595.3387, 7541.5)(596.3419, 1288.63) FindByMolecularFeature C25 H49 N5 O11 2
C25 H5 N2 O23 [ C25 H5 N2 O23, overall=33.89, db=0.00, mfg=67.79 ] C25 H5 N2 O23 + 700.9295 6.929 33.89 (701.9368, 6937.57)(702.9385, 2311.42) FindByMolecularFeature C25 H5 N2 O23 2
C25 H51 N15 O7 [ C25 H51 N15 O7, overall=38.17, db=0.00, mfg=76.33 ] C25 H51 N15 O7 + 673.4095 6.8925 38.17 (674.4168, 11081.94)(675.4194, 3014.85) FindByMolecularFeature C25 H51 N15 O7 2
C25 H57 Cl2 N21 O5 [ C25 H57 Cl2 N21 O5, overall=32.11, db=0.00, mfg=64.22 ] C25 H57 Cl2 N21 O5 - 801.4235 0.893 32.11 (800.4163, 8681.83)(801.4236, 3397.69)(802.4105, 6907.85) FindByMolecularFeature C25 H57 Cl2 N21 O5 2
C25 H7 [ C25 H7, overall=37.63, db=0.00, mfg=75.25 ] C25 H7 - 307.0534 1.3895 37.63 (306.0461, 2459.3)(307.0491, 735.0) FindByMolecularFeature C25 H7 2
C26 H14 N6 O26 +6.53 [ C26 H14 N6 O26, overall=32.52, db=0.00, mfg=65.04 ] C26 H14 N6 O26 +6.53 + 825.9967 6.53 32.52 (827.0039, 8019.48)(828.0077, 1625.69) FindByMolecularFeature C26 H14 N6 O26 2
C26 H17 N9 [ C26 H17 N9, overall=36.29, db=0.00, mfg=72.57 ] C26 H17 N9 - 455.1619 1.3755 36.29 (454.1546, 1084.5)(500.1606, 2685.98)(501.1598, 887.07) FindByMolecularFeature C26 H17 N9 2
C26 H19 Cl N14 O7 S4 [ C26 H19 Cl N14 O7 S4, overall=41.27, db=0.00, mfg=82.53 ] C26 H19 Cl N14 O7 S4 - 802.014 5.0275 41.27 (801.0067, 3670.91)(802.0076, 1262.52)(803.0023, 2043.8)(804.0043, 601.15)(804.9979, 928.18) FindByMolecularFeature C26 H19 Cl N14 O7 S4 2
C26 H27 N11 O4 [ C26 H27 N11 O4, overall=38.73, db=0.00, mfg=77.47 ] C26 H27 N11 O4 - 557.2249 7.455 38.73 (556.2176, 3648.95)(557.2183, 1143.58) FindByMolecularFeature C26 H27 N11 O4 2
C26 H32 N O2 S4 [ C26 H32 N O2 S4, overall=36.92, db=0.00, mfg=73.85 ] C26 H32 N O2 S4 + 518.1309 13.1465 36.92 (519.1382, 5780.26)(520.1391, 2676.73)(521.1392, 1934.26) FindByMolecularFeature C26 H32 N O2 S4 2
C26 H34 Cl O28 S4 -3.5065 [ C26 H34 Cl O28 S4, overall=36.31, db=0.00, mfg=72.61 ] C26 H34 Cl O28 S4 -3.5065 - 956.9796 3.5065 36.31 (955.9723, 10941.09)(956.9776, 2380.39)(957.9677, 5162.1) FindByMolecularFeature C26 H34 Cl O28 S4 2
C26 H40 O8 [ C26 H40 O8, overall=49.86, db=0.00, mfg=99.72 ] C26 H40 O8 + 480.2726 6.724 49.86 (463.2692, 33770.05)(464.2728, 9554.87)(465.2752, 2231.74)(503.2617, 130354.34)(504.2648, 38335.96)(505.2669, 7908.49)(506.2698, 1574.65)(983.534, 32283.21)(984.5371, 19820.43)(985.5396, 5879.04)(481.2798, 84420.97)(482.2831, 25178.91)(483.2858, 4234.7)(498.3066, 225793.98)(499.3097, 67930.54)(500.3122, 12694.74)(501.3158, 2055.2)(978.576, 6262.11)(979.5815, 3751.31) FindByMolecularFeature C26 H40 O8 2
C26 H40 O8 +6.901 [ C26 H40 O8, overall=49.70, db=0.00, mfg=99.40 ] C26 H40 O8 +6.901 + 480.2726 6.901 49.7 (503.2614, 99832.67)(504.2652, 29591.92)(505.2702, 6543.76)(983.5326, 33738.84)(984.5367, 19551.07)(985.5401, 7499.13)(986.5419, 2005.34)(481.2801, 336340.38)(482.283, 97722.2)(483.2864, 20439.91)(484.2888, 3010.17)(498.3064, 772824.44)(499.3097, 233025.23)(500.3133, 52046.66)(501.3167, 7708.03)(961.5466, 2239.24) FindByMolecularFeature C26 H40 O8 2
C26 H50 N3 O20 [ C26 H50 N3 O20, overall=33.88, db=0.00, mfg=67.76 ] C26 H50 N3 O20 - 724.2992 3.7285 33.88 (723.2919, 2922.62)(724.2959, 588.41) FindByMolecularFeature C26 H50 N3 O20 2
C26 H53 Cl N S2 [ C26 H53 Cl N S2, overall=23.79, db=0.00, mfg=47.58 ] C26 H53 Cl N S2 + 478.3291 10.6195 23.79 (501.3135, 1220.26)(479.3382, 1507.62)(496.3623, 3080.05)(497.3633, 1885.38) FindByMolecularFeature C26 H53 Cl N S2 2
C26 H54 Cl2 N4 O5 S2 [ C26 H54 Cl2 N4 O5 S2, overall=26.87, db=0.00, mfg=53.75 ] C26 H54 Cl2 N4 O5 S2 - 636.2872 9.0935 26.87 (635.2799, 3272.67)(636.2837, 1313.71)(637.2962, 2545.08) FindByMolecularFeature C26 H54 Cl2 N4 O5 S2 2
C27 H24 N21 [ C27 H24 N21, overall=35.72, db=0.00, mfg=71.45 ] C27 H24 N21 + 642.249 9.041 35.72 (643.2586, 4789.92)(644.2612, 2097.41) FindByMolecularFeature C27 H24 N21 2
C27 H3 Cl3 N2 O7 S4 [ C27 H3 Cl3 N2 O7 S4, overall=23.81, db=0.00, mfg=47.62 ] C27 H3 Cl3 N2 O7 S4 + 699.7888 0.88 23.81 (682.7856, 7596.33)(700.807, 10026.75)(701.8087, 4154.39) FindByMolecularFeature C27 H3 Cl3 N2 O7 S4 2
C27 H32 N19 O [ C27 H32 N19 O, overall=37.96, db=0.00, mfg=75.92 ] C27 H32 N19 O - 638.303 9.16 37.96 (637.2954, 2775.08)(638.2996, 998.9)(683.3024, 2583.47)(684.3043, 1248.85) FindByMolecularFeature C27 H32 N19 O 2
C27 H37 Cl N21 O8 [ C27 H37 Cl N21 O8, overall=46.22, db=0.00, mfg=92.44 ] C27 H37 Cl N21 O8 - 818.2816 3.1485 46.22 (817.2744, 7754.91)(818.2778, 2986.91)(819.2732, 3235.46)(820.2758, 559.39) FindByMolecularFeature C27 H37 Cl N21 O8 2
C27 H50 O19 [ C27 H50 O19, overall=48.54, db=0.00, mfg=97.07 ] C27 H50 O19 + 678.2944 3.9635 48.54 (661.2918, 1590.58)(701.2836, 35658.96)(702.2864, 9882.55)(703.2929, 2473.89)(704.295, 469.94)(679.3016, 1662.17) FindByMolecularFeature C27 H50 O19 2
C27 H53 N9 O18 [ C27 H53 N9 O18, overall=34.57, db=0.00, mfg=69.14 ] C27 H53 N9 O18 + 791.351 3.427 34.57 (792.3582, 5377.69)(793.3639, 1589.05) FindByMolecularFeature C27 H53 N9 O18 2
C27 H61 Cl2 N19 S [ C27 H61 Cl2 N19 S, overall=36.10, db=0.00, mfg=72.21 ] C27 H61 Cl2 N19 S - 753.4449 0.89199996 36.1 (752.4376, 9830.49)(753.4357, 3090.91)(754.4352, 7471.98)(755.4417, 1930.26)(756.4357, 3892.46) FindByMolecularFeature C27 H61 Cl2 N19 S 2
C28 H25 N8 O [ C28 H25 N8 O, overall=38.90, db=0.00, mfg=77.80 ] C28 H25 N8 O + 489.2145 5.7895 38.9 (472.2117, 4422.06)(473.2165, 1471.74)(490.2194, 4089.16)(491.2219, 1479.36) FindByMolecularFeature C28 H25 N8 O 2
C28 H26 N6 O4 -8.342501 [ C28 H26 N6 O4, overall=38.48, db=0.00, mfg=76.97 ] C28 H26 N6 O4 -8.342501 - 510.1995 8.342501 38.48 (1019.3946, 1636.49)(1020.3951, 1138.35)(1021.3996, 871.42)(509.1938, 2514.84)(510.1982, 866.65)(555.1932, 1434.56) FindByMolecularFeature C28 H26 N6 O4 2
C28 H28 N19 [ C28 H28 N19, overall=34.71, db=0.00, mfg=69.42 ] C28 H28 N19 + 630.2763 9.2145 34.71 (653.267, 2914.25)(654.2686, 1369.58)(1283.5382, 1913.75)(631.2851, 3342.07)(632.2908, 1441.28) FindByMolecularFeature C28 H28 N19 2
C28 H3 Cl N3 S [ C28 H3 Cl N3 S, overall=35.33, db=0.00, mfg=70.66 ] C28 H3 Cl N3 S - 447.9725 6.4625 35.33 (446.9662, 2328.0)(447.9657, 875.07)(448.966, 1201.08) FindByMolecularFeature C28 H3 Cl N3 S 2
C28 H30 N19 O3 [ C28 H30 N19 O3, overall=37.85, db=0.00, mfg=75.71 ] C28 H30 N19 O3 - 680.2778 6.9014997 37.85 (679.2705, 2427.4)(680.2731, 949.81) FindByMolecularFeature C28 H30 N19 O3 2
C28 H31 O S [ C28 H31 O S, overall=32.27, db=0.00, mfg=64.54 ] C28 H31 O S + 415.2085 10.564 32.27 (438.197, 4091.96)(416.2169, 2991.9)(417.2203, 1256.19) FindByMolecularFeature C28 H31 O S 2
C28 H33 Cl N14 O S2 [ C28 H33 Cl N14 O S2, overall=35.48, db=0.00, mfg=70.97 ] C28 H33 Cl N14 O S2 + 680.2104 6.9065 35.48 (703.1992, 1527.17)(681.2177, 3411.17)(682.2195, 1928.4)(683.212, 1903.56) FindByMolecularFeature C28 H33 Cl N14 O S2 2
C28 H38 N4 O4 [ C28 H38 N4 O4, overall=49.56, db=0.00, mfg=99.13 ] C28 H38 N4 O4 + 494.2889 5.3995 49.56 (495.2962, 32181.98)(496.2997, 10339.91)(497.3014, 2211.25) FindByMolecularFeature C28 H38 N4 O4 2
C28 H40 N10 O2 [ C28 H40 N10 O2, overall=35.79, db=0.00, mfg=71.59 ] C28 H40 N10 O2 - 548.3335 7.831 35.79 (547.3262, 3232.03)(548.3303, 1336.63) FindByMolecularFeature C28 H40 N10 O2 2
C29 H17 Cl N14 O [ C29 H17 Cl N14 O, overall=35.75, db=0.00, mfg=71.50 ] C29 H17 Cl N14 O + 612.1411 12.815001 35.75 (635.1307, 1629.25)(630.1748, 4262.48)(631.1748, 2378.35)(632.1737, 2009.99) FindByMolecularFeature C29 H17 Cl N14 O 2
C29 H21 N6 O28 [ C29 H21 N6 O28, overall=31.52, db=0.00, mfg=63.04 ] C29 H21 N6 O28 + 901.0398 6.2679996 31.52 (902.0469, 5591.52)(903.0473, 1417.6) FindByMolecularFeature C29 H21 N6 O28 2
C29 H22 Cl N4 O29 S -1.3155 [ C29 H22 Cl N4 O29 S, overall=36.95, db=0.00, mfg=73.90 ] C29 H22 Cl N4 O29 S -1.3155 - 956.9796 1.3155 36.95 (955.9723, 14179.4)(956.9758, 2529.81)(957.9698, 4493.12) FindByMolecularFeature C29 H22 Cl N4 O29 S 2
C29 H22 N10 O4 [ C29 H22 N10 O4, overall=35.31, db=0.00, mfg=70.61 ] C29 H22 N10 O4 - 574.1821 8.398001 35.31 (573.1748, 2932.05)(574.1773, 1260.78) FindByMolecularFeature C29 H22 N10 O4 2
C29 H24 N10 O4 [ C29 H24 N10 O4, overall=39.02, db=0.00, mfg=78.04 ] C29 H24 N10 O4 - 576.1979 9.0605 39.02 (575.1906, 2118.16)(576.1934, 720.04)(621.1969, 1014.52) FindByMolecularFeature C29 H24 N10 O4 2
C29 H29 N7 [ C29 H29 N7, overall=39.32, db=0.00, mfg=78.64 ] C29 H29 N7 + 475.2485 10.147 39.32 (476.2557, 5620.44)(477.2573, 1708.22) FindByMolecularFeature C29 H29 N7 2
C29 H36 N16 O2 [ C29 H36 N16 O2, overall=38.58, db=0.00, mfg=77.15 ] C29 H36 N16 O2 - 640.3198 9.2375 38.58 (639.3133, 2473.95)(640.3151, 898.99)(685.3186, 1863.28)(686.321, 805.88) FindByMolecularFeature C29 H36 N16 O2 2
C29 H40 O3 [ C29 H40 O3, overall=39.91, db=0.00, mfg=79.82 ] C29 H40 O3 - 436.2982 9.231501 39.91 (435.2909, 4610.39)(436.2947, 1327.15)(481.2966, 2999.44)(482.2978, 917.94) FindByMolecularFeature C29 H40 O3 2
C29 H45 O2 S2 [ C29 H45 O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C29 H45 O2 S2 + 489.2866 12.372 23.81 (507.3199, 4451.55)(996.6059, 5230.07)(997.6085, 3796.55) FindByMolecularFeature C29 H45 O2 S2 2
C29 H46 N8 S4 [ C29 H46 N8 S4, overall=34.47, db=0.00, mfg=68.94 ] C29 H46 N8 S4 + 634.2772 6.9154997 34.47 (635.2828, 5725.8)(636.2853, 2559.55)(637.264, 2242.22) FindByMolecularFeature C29 H46 N8 S4 2
C29 H47 N20 O2 [ C29 H47 N20 O2, overall=35.15, db=0.00, mfg=70.31 ] C29 H47 N20 O2 + 707.419 6.5725 35.15 (708.4262, 5365.11)(709.4315, 2191.11) FindByMolecularFeature C29 H47 N20 O2 2
C29 H49 Cl N7 O18 [ C29 H49 Cl N7 O18, overall=48.37, db=0.00, mfg=96.75 ] C29 H49 Cl N7 O18 - 818.2813 3.1625 48.37 (817.2741, 11316.83)(818.2781, 3893.48)(819.2735, 4767.86)(820.2773, 1230.02) FindByMolecularFeature C29 H49 Cl N7 O18 2
C29 H54 O3 S3 [ C29 H54 O3 S3, overall=39.28, db=0.00, mfg=78.57 ] C29 H54 O3 S3 + 546.3205 7.7714996 39.28 (547.3279, 9439.84)(548.3315, 3866.96)(549.3423, 2399.77) FindByMolecularFeature C29 H54 O3 S3 2
C29 H56 N17 O3 S2 [ C29 H56 N17 O3 S2, overall=47.11, db=0.00, mfg=94.21 ] C29 H56 N17 O3 S2 - 754.4193 5.5410004 47.11 (753.412, 6871.07)(754.4137, 2572.48)(755.4135, 944.93) FindByMolecularFeature C29 H56 N17 O3 S2 2
C29 H66 N26 O4 [ C29 H66 N26 O4, overall=46.77, db=0.00, mfg=93.54 ] C29 H66 N26 O4 + 842.5736 9.077 46.77 (865.5611, 6932.93)(866.5589, 3801.99)(867.5564, 1500.98)(843.5831, 15499.64)(844.5862, 5784.1)(845.5878, 1974.39)(860.6046, 7079.98)(861.5966, 3964.9)(862.5865, 1932.96) FindByMolecularFeature C29 H66 N26 O4 2
C3 H Cl O6 S2 [ C3 H Cl O6 S2, overall=48.56, db=0.00, mfg=97.11 ] C3 H Cl O6 S2 + 231.89 0.887 48.56 (232.8973, 109973.48)(233.9012, 2750.81)(234.8943, 43961.67) FindByMolecularFeature C3 H Cl O6 S2 2
C3 H13 N4 S2 [ C3 H13 N4 S2, overall=41.05, db=0.00, mfg=82.10 ] C3 H13 N4 S2 + 169.0575 1.378 41.05 (361.112, 1324.86)(170.0648, 70988.05)(171.0716, 6520.05)(172.0613, 3499.15)(187.0949, 16200.4)(188.0934, 5742.0) FindByMolecularFeature C3 H13 N4 S2 2
C3 H2 Cl2 N O2 S4 [ C3 H2 Cl2 N O2 S4, overall=22.74, db=0.00, mfg=45.48 ] C3 H2 Cl2 N O2 S4 - 281.8338 0.883 22.74 (562.6677, 2488.74)(280.8265, 26248.18) FindByMolecularFeature C3 H2 Cl2 N O2 S4 2
C3 H4 Cl2 O S3 [ C3 H4 Cl2 O S3, overall=23.81, db=0.00, mfg=47.62 ] C3 H4 Cl2 O S3 - 221.8782 0.885 23.81 (442.7518, 1029.96)(220.8708, 15285.69)(280.894, 892.69) FindByMolecularFeature C3 H4 Cl2 O S3 2
C3 H4 Cl2 S [ C3 H4 Cl2 S, overall=23.74, db=0.00, mfg=47.48 ] C3 H4 Cl2 S + 141.9412 0.8895 23.74 (164.9306, 99833.7)(306.8675, 2835.17)(142.9482, 57958.26) FindByMolecularFeature C3 H4 Cl2 S 2
C3 H5 Cl3 O S2 [ C3 H5 Cl3 O S2, overall=23.71, db=0.00, mfg=47.42 ] C3 H5 Cl3 O S2 + 225.8824 0.8905 23.71 (248.871, 18494.42)(474.7584, 6758.92) FindByMolecularFeature C3 H5 Cl3 O S2 2
C3 H6 Cl N2 O2 [ C3 H6 Cl N2 O2, overall=23.78, db=0.00, mfg=47.55 ] C3 H6 Cl N2 O2 + 137.0117 3.1665 23.78 (138.0187, 5327.47)(155.0455, 12388.97) FindByMolecularFeature C3 H6 Cl N2 O2 2
C3 H6 N2 O S2 -0.8065 [ C3 H6 N2 O S2, overall=23.72, db=0.00, mfg=47.43 ] C3 H6 N2 O S2 -0.8065 - 149.9919 0.8065 23.72 (148.9847, 1443.27)(194.9898, 2547.0) FindByMolecularFeature C3 H6 N2 O S2 2
C3 H7 N6 [ C3 H7 N6, overall=42.19, db=0.00, mfg=84.39 ] C3 H7 N6 + 127.0738 1.4345 42.19 (150.0584, 4576.67)(128.0811, 31148.71)(129.0822, 2277.58)(145.1054, 3636.23) FindByMolecularFeature C3 H7 N6 2
C3 H7 N6 S2 [ C3 H7 N6 S2, overall=23.80, db=0.00, mfg=47.60 ] C3 H7 N6 S2 + 191.0175 0.9355 23.8 (214.0065, 4435.61)(192.0247, 18711.67) FindByMolecularFeature C3 H7 N6 S2 2
C30 H21 N6 O2 [ C30 H21 N6 O2, overall=23.81, db=0.00, mfg=47.61 ] C30 H21 N6 O2 - 497.1733 1.387 23.81 (496.1678, 1900.64)(497.1687, 1188.36)(498.1795, 895.28)(478.1547, 1120.6) FindByMolecularFeature C30 H21 N6 O2 2
C30 H23 N7 O4 [ C30 H23 N7 O4, overall=38.74, db=0.00, mfg=77.48 ] C30 H23 N7 O4 - 545.1816 5.2089996 38.74 (544.1743, 4981.98)(545.1777, 1699.24) FindByMolecularFeature C30 H23 N7 O4 2
C30 H23 N7 O4 -5.3570004 [ C30 H23 N7 O4, overall=38.93, db=0.00, mfg=77.87 ] C30 H23 N7 O4 -5.3570004 - 545.1813 5.3570004 38.93 (544.174, 5141.71)(545.1768, 1806.93) FindByMolecularFeature C30 H23 N7 O4 2
C30 H26 N4 O6 [ C30 H26 N4 O6, overall=35.99, db=0.00, mfg=71.97 ] C30 H26 N4 O6 - 538.1856 6.668 35.99 (537.1783, 3228.95)(538.1836, 909.81)(583.1817, 829.05) FindByMolecularFeature C30 H26 N4 O6 2
C30 H30 N16 O [ C30 H30 N16 O, overall=33.31, db=0.00, mfg=66.62 ] C30 H30 N16 O + 630.2769 9.026 33.31 (653.2668, 1273.54)(631.2844, 3613.25)(632.2921, 1512.41) FindByMolecularFeature C30 H30 N16 O 2
C30 H34 N22 O5 [ C30 H34 N22 O5, overall=36.64, db=0.00, mfg=73.27 ] C30 H34 N22 O5 + 782.3084 3.463 36.64 (805.2942, 3277.5)(783.3157, 5379.41)(784.3178, 1850.84) FindByMolecularFeature C30 H34 N22 O5 2
C30 H35 N15 O3 [ C30 H35 N15 O3, overall=36.65, db=0.00, mfg=73.29 ] C30 H35 N15 O3 - 653.3044 6.9014997 36.65 (652.2971, 7035.96)(653.3, 2973.74) FindByMolecularFeature C30 H35 N15 O3 2
C30 H52 Cl N23 O3 S3 [ C30 H52 Cl N23 O3 S3, overall=36.34, db=0.00, mfg=72.68 ] C30 H52 Cl N23 O3 S3 - 913.3475 0.89 36.34 (912.3402, 4320.49)(913.34, 2037.35)(914.3381, 2731.42) FindByMolecularFeature C30 H52 Cl N23 O3 S3 2
C30 H61 Cl2 N7 O16 [ C30 H61 Cl2 N7 O16, overall=22.13, db=0.00, mfg=44.26 ] C30 H61 Cl2 N7 O16 - 845.3555 0.892 22.13 (844.3482, 6815.69)(845.3705, 1759.54)(846.3506, 5183.25) FindByMolecularFeature C30 H61 Cl2 N7 O16 2
C31 H22 N8 O3 [ C31 H22 N8 O3, overall=36.39, db=0.00, mfg=72.78 ] C31 H22 N8 O3 - 554.1809 5.244 36.39 (553.1736, 4993.28)(554.177, 2092.34) FindByMolecularFeature C31 H22 N8 O3 2
C31 H24 Cl N O30 S -1.8645 [ C31 H24 Cl N O30 S, overall=37.45, db=0.00, mfg=74.91 ] C31 H24 Cl N O30 S -1.8645 - 956.9789 1.8645 37.45 (955.9717, 6034.32)(956.9762, 1234.59)(957.9696, 2753.79) FindByMolecularFeature C31 H24 Cl N O30 S 2
C31 H36 N O2 [ C31 H36 N O2, overall=29.39, db=0.00, mfg=58.77 ] C31 H36 N O2 + 454.2782 6.641 29.39 (455.2855, 4858.38)(456.2801, 2123.48) FindByMolecularFeature C31 H36 N O2 2
C31 H37 N28 O2 -6.6619997 [ C31 H37 N28 O2, overall=35.43, db=0.00, mfg=70.85 ] C31 H37 N28 O2 -6.6619997 - 833.3656 6.6619997 35.43 (832.3583, 2757.78)(833.3605, 1284.45) FindByMolecularFeature C31 H37 N28 O2 2
C31 H38 N25 O5 [ C31 H38 N25 O5, overall=35.66, db=0.00, mfg=71.32 ] C31 H38 N25 O5 + 840.3468 3.6469998 35.66 (823.3442, 3194.34)(824.3456, 1945.6)(863.3359, 9266.32)(864.3397, 4031.12)(841.3559, 5135.05)(842.3565, 2048.15)(858.3806, 9088.06)(859.3837, 4041.22) FindByMolecularFeature C31 H38 N25 O5 2
C31 H40 N7 O7 [ C31 H40 N7 O7, overall=47.96, db=0.00, mfg=95.93 ] C31 H40 N7 O7 - 622.2987 7.9315 47.96 (621.2914, 10996.35)(622.2952, 4570.62)(623.2971, 1179.33) FindByMolecularFeature C31 H40 N7 O7 2
C31 H41 Cl N10 S3 [ C31 H41 Cl N10 S3, overall=37.45, db=0.00, mfg=74.90 ] C31 H41 Cl N10 S3 - 684.2354 6.9329996 37.45 (683.2296, 2347.69)(684.2321, 1137.38)(685.2278, 1441.82) FindByMolecularFeature C31 H41 Cl N10 S3 2
C31 H43 Cl O4 [ C31 H43 Cl O4, overall=23.81, db=0.00, mfg=47.62 ] C31 H43 Cl O4 + 514.2873 5.8675003 23.81 (515.2977, 2382.82)(516.3012, 1465.02)(532.3188, 4528.25) FindByMolecularFeature C31 H43 Cl O4 2
C31 H46 N12 O8 S3 [ C31 H46 N12 O8 S3, overall=33.93, db=0.00, mfg=67.85 ] C31 H46 N12 O8 S3 - 810.2738 6.955 33.93 (809.2662, 2289.54)(810.2691, 954.23)(811.2462, 758.11) FindByMolecularFeature C31 H46 N12 O8 S3 2
C31 H47 N8 O8 [ C31 H47 N8 O8, overall=49.11, db=0.00, mfg=98.22 ] C31 H47 N8 O8 - 659.3518 9.2369995 49.11 (658.3445, 8613.88)(659.3466, 3296.39)(660.3514, 830.7) FindByMolecularFeature C31 H47 N8 O8 2
C31 H49 N17 O3 [ C31 H49 N17 O3, overall=36.88, db=0.00, mfg=73.75 ] C31 H49 N17 O3 + 707.4203 6.5135 36.88 (708.4276, 6907.42)(709.429, 2800.59) FindByMolecularFeature C31 H49 N17 O3 2
C31 H62 Cl3 N7 O20 S [ C31 H62 Cl3 N7 O20 S, overall=22.13, db=0.00, mfg=44.25 ] C31 H62 Cl3 N7 O20 S - 989.283 0.8925 22.13 (988.2757, 5197.38)(989.2952, 2086.61)(990.2802, 3470.76)(991.29, 1713.2)(992.275, 2877.6) FindByMolecularFeature C31 H62 Cl3 N7 O20 S 2
C32 H18 N4 O29 [ C32 H18 N4 O29, overall=30.98, db=0.00, mfg=61.96 ] C32 H18 N4 O29 + 922.0048 0.7025 30.98 (923.0121, 6580.72)(924.0177, 1580.25) FindByMolecularFeature C32 H18 N4 O29 2
C32 H20 N6 O29 S -0.6925 [ C32 H20 N6 O29 S, overall=29.52, db=0.00, mfg=59.04 ] C32 H20 N6 O29 S -0.6925 - 983.9979 0.6925 29.52 (982.9908, 6105.12)(983.9933, 1434.28) FindByMolecularFeature C32 H20 N6 O29 S 2
C32 H24 N2 O30 S2 [ C32 H24 N2 O30 S2, overall=37.22, db=0.00, mfg=74.45 ] C32 H24 N2 O30 S2 - 979.9852 1.0899999 37.22 (978.9779, 12667.08)(979.9821, 2707.05)(980.9813, 911.6) FindByMolecularFeature C32 H24 N2 O30 S2 2
C32 H39 Cl N3 [ C32 H39 Cl N3, overall=23.81, db=0.00, mfg=47.62 ] C32 H39 Cl N3 + 500.2833 5.8355 23.81 (501.2905, 3049.38)(1018.5998, 4274.05)(1019.6016, 2228.23) FindByMolecularFeature C32 H39 Cl N3 2
C32 H40 N11 O2 +8.012501 [ C32 H40 N11 O2, overall=37.06, db=0.00, mfg=74.12 ] C32 H40 N11 O2 +8.012501 + 610.3359 8.012501 37.06 (611.3432, 8995.59)(612.3468, 3685.79) FindByMolecularFeature C32 H40 N11 O2 2
C32 H44 N16 [ C32 H44 N16, overall=37.73, db=0.00, mfg=75.47 ] C32 H44 N16 + 652.3931 9.1835 37.73 (653.4003, 7921.8)(654.4038, 2909.4) FindByMolecularFeature C32 H44 N16 2
C32 H50 N20 O14 [ C32 H50 N20 O14, overall=47.93, db=0.00, mfg=95.87 ] C32 H50 N20 O14 + 938.3817 3.4004998 47.93 (939.389, 18077.0)(940.3904, 8102.65)(941.3961, 2659.75) FindByMolecularFeature C32 H50 N20 O14 2
C32 H50 O11 -6.6385 [ C32 H50 O11, overall=48.32, db=0.00, mfg=96.64 ] C32 H50 O11 -6.6385 - 610.3349 6.6385 48.32 (609.3276, 11063.83)(610.3314, 3867.49)(611.3327, 1264.2) FindByMolecularFeature C32 H50 O11 2
C32 H68 Cl3 N12 S [ C32 H68 Cl3 N12 S, overall=23.81, db=0.00, mfg=47.62 ] C32 H68 Cl3 N12 S - 757.4438 0.8885 23.81 (756.4353, 3738.57)(757.4374, 1281.46)(758.4327, 3489.22)(816.4615, 3606.2) FindByMolecularFeature C32 H68 Cl3 N12 S 2
C32 H70 Cl2 N16 O2 S [ C32 H70 Cl2 N16 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C32 H70 Cl2 N16 O2 S + 812.4961 11.0015 23.81 (835.4858, 2381.2)(813.5026, 2131.52) FindByMolecularFeature C32 H70 Cl2 N16 O2 S 2
C33 H2 N3 O17 [ C33 H2 N3 O17, overall=34.37, db=0.00, mfg=68.73 ] C33 H2 N3 O17 + 711.9375 6.9495 34.37 (712.9447, 5634.64)(713.9472, 2108.3) FindByMolecularFeature C33 H2 N3 O17 2
C33 H24 N14 O4 [ C33 H24 N14 O4, overall=30.49, db=0.00, mfg=60.98 ] C33 H24 N14 O4 + 680.2114 6.9694996 30.49 (703.1955, 1341.56)(681.2187, 2006.61)(682.2178, 1044.34) FindByMolecularFeature C33 H24 N14 O4 2
C33 H28 N18 O10 [ C33 H28 N18 O10, overall=33.23, db=0.00, mfg=66.46 ] C33 H28 N18 O10 - 836.224 3.158 33.23 (835.2167, 2885.66)(836.22, 1391.4) FindByMolecularFeature C33 H28 N18 O10 2
C33 H33 N8 [ C33 H33 N8, overall=38.62, db=0.00, mfg=77.24 ] C33 H33 N8 + 541.2829 8.75 38.62 (542.2901, 4393.04)(543.2935, 1658.34) FindByMolecularFeature C33 H33 N8 2
C33 H39 N25 O3 [ C33 H39 N25 O3, overall=34.02, db=0.00, mfg=68.04 ] C33 H39 N25 O3 + 833.3665 6.37 34.02 (834.3738, 4594.31)(835.3772, 2275.75) FindByMolecularFeature C33 H39 N25 O3 2
C33 H45 Cl N4 O14 [ C33 H45 Cl N4 O14, overall=34.45, db=0.00, mfg=68.91 ] C33 H45 Cl N4 O14 - 756.2611 6.9554996 34.45 (755.2538, 2339.77)(756.2549, 891.69)(757.2636, 1015.84) FindByMolecularFeature C33 H45 Cl N4 O14 2
C33 H46 N4 O7 +6.729 [ C33 H46 N4 O7, overall=49.80, db=0.00, mfg=99.61 ] C33 H46 N4 O7 +6.729 + 610.3371 6.729 49.8 (593.3331, 2355.1)(633.3263, 1804.68)(611.3443, 72514.21)(612.3471, 27142.82)(613.3502, 6260.29)(614.3515, 406.84) FindByMolecularFeature C33 H46 N4 O7 2
C33 H66 N3 O13 S4 [ C33 H66 N3 O13 S4, overall=40.49, db=0.00, mfg=80.98 ] C33 H66 N3 O13 S4 + 840.3479 3.599 40.49 (863.3361, 5123.76)(864.3383, 1964.01)(865.3437, 1519.78)(841.3552, 5757.19)(842.3571, 2257.12)(858.3828, 4884.03)(859.3839, 2242.0) FindByMolecularFeature C33 H66 N3 O13 S4 2
C34 H62 N6 O24 [ C34 H62 N6 O24, overall=49.55, db=0.00, mfg=99.10 ] C34 H62 N6 O24 + 938.3817 3.4455 49.55 (939.389, 26570.73)(940.3923, 10647.49)(941.3947, 3876.36)(942.3974, 582.32) FindByMolecularFeature C34 H62 N6 O24 2
C34 H63 N12 [ C34 H63 N12, overall=34.22, db=0.00, mfg=68.44 ] C34 H63 N12 + 639.529 14.7560005 34.22 (640.5363, 2431.9)(641.5399, 1202.99) FindByMolecularFeature C34 H63 N12 2
C34 H72 N6 O2 [ C34 H72 N6 O2, overall=23.60, db=0.00, mfg=47.20 ] C34 H72 N6 O2 - 596.5684 0.89 23.6 (1192.1244, 2082.1)(595.5639, 2012.12) FindByMolecularFeature C34 H72 N6 O2 2
C35 H45 O12 [ C35 H45 O12, overall=33.42, db=0.00, mfg=66.85 ] C35 H45 O12 + 657.29 6.7555 33.42 (658.2972, 7411.6)(659.3041, 2408.27) FindByMolecularFeature C35 H45 O12 2
C35 H62 N25 O2 [ C35 H62 N25 O2, overall=34.10, db=0.00, mfg=68.19 ] C35 H62 N25 O2 + 864.5524 7.7790003 34.1 (865.5597, 4216.28)(866.5617, 2120.73) FindByMolecularFeature C35 H62 N25 O2 2
C35 H67 N15 O3 [ C35 H67 N15 O3, overall=34.65, db=0.00, mfg=69.29 ] C35 H67 N15 O3 + 745.5549 12.718 34.65 (746.5621, 3041.74)(747.5654, 1470.26) FindByMolecularFeature C35 H67 N15 O3 2
C35 H75 N3 O4 [ C35 H75 N3 O4, overall=29.03, db=0.00, mfg=58.06 ] C35 H75 N3 O4 - 601.5772 0.893 29.03 (1202.1359, 1791.11)(600.5714, 5043.36)(601.558, 2099.73) FindByMolecularFeature C35 H75 N3 O4 2
C35 N O16 [ C35 N O16, overall=34.49, db=0.00, mfg=68.98 ] C35 N O16 + 689.9211 6.9055 34.49 (690.9283, 9802.88)(691.9321, 2945.95) FindByMolecularFeature C35 N O16 2
C36 H29 N20 [ C36 H29 N20, overall=35.58, db=0.00, mfg=71.15 ] C36 H29 N20 - 741.2892 3.7810001 35.58 (740.2819, 2921.88)(741.2843, 1301.2) FindByMolecularFeature C36 H29 N20 2
C36 H31 N11 [ C36 H31 N11, overall=32.40, db=0.00, mfg=64.80 ] C36 H31 N11 + 617.2769 6.9135 32.4 (640.2622, 2849.36)(618.2842, 9362.99)(619.2832, 4402.84) FindByMolecularFeature C36 H31 N11 2
C36 H67 Cl2 N10 S [ C36 H67 Cl2 N10 S, overall=23.81, db=0.00, mfg=47.62 ] C36 H67 Cl2 N10 S - 741.4669 0.89 23.81 (740.4596, 8645.78)(741.458, 3391.46)(742.4584, 7562.09)(800.4786, 2916.26) FindByMolecularFeature C36 H67 Cl2 N10 S 2
C36 H71 Cl N7 O S3 [ C36 H71 Cl N7 O S3, overall=23.81, db=0.00, mfg=47.62 ] C36 H71 Cl N7 O S3 - 748.4551 0.89199996 23.81 (747.4498, 3839.0)(793.4523, 6175.65) FindByMolecularFeature C36 H71 Cl N7 O S3 2
C36 H74 N2 O4 [ C36 H74 N2 O4, overall=23.80, db=0.00, mfg=47.61 ] C36 H74 N2 O4 - 598.5637 0.8915 23.8 (1196.1339, 1142.69)(1242.1202, 943.36)(1243.0968, 1026.3)(597.5575, 6894.34) FindByMolecularFeature C36 H74 N2 O4 2
C37 H35 Cl N6 O3 [ C37 H35 Cl N6 O3, overall=31.03, db=0.00, mfg=62.06 ] C37 H35 Cl N6 O3 - 646.2432 9.1965 31.03 (645.2361, 2849.78)(646.2427, 1466.35)(647.2432, 1589.94)(691.2409, 1745.81)(692.2488, 739.71)(693.2526, 683.99) FindByMolecularFeature C37 H35 Cl N6 O3 2
C37 H42 N2 O2 [ C37 H42 N2 O2, overall=32.21, db=0.00, mfg=64.42 ] C37 H42 N2 O2 + 546.3254 10.643499 32.21 (569.3101, 1494.12)(547.3335, 3437.26)(548.3299, 1442.7) FindByMolecularFeature C37 H42 N2 O2 2
C37 H54 Cl N16 O [ C37 H54 Cl N16 O, overall=23.81, db=0.00, mfg=47.62 ] C37 H54 Cl N16 O + 773.433 0.9045 23.81 (796.4247, 14638.7)(791.4637, 12495.17)(792.4818, 8629.75)(793.4628, 13908.77)(794.4874, 3065.29) FindByMolecularFeature C37 H54 Cl N16 O 2
C37 H57 N29 O [ C37 H57 N29 O, overall=31.24, db=0.00, mfg=62.48 ] C37 H57 N29 O + 923.5296 7.779 31.24 (924.5369, 6997.26)(925.542, 3923.9) FindByMolecularFeature C37 H57 N29 O 2
C37 H73 N5 O3 S [ C37 H73 N5 O3 S, overall=23.81, db=0.00, mfg=47.61 ] C37 H73 N5 O3 S + 667.5432 13.122499 23.81 (690.5327, 16011.01)(685.5767, 11834.45) FindByMolecularFeature C37 H73 N5 O3 S 2
C37 H75 N2 O S [ C37 H75 N2 O S, overall=23.81, db=0.00, mfg=47.61 ] C37 H75 N2 O S - 595.5562 0.89100003 23.81 (594.5489, 4270.08)(595.5633, 2530.31)(596.5507, 5112.54)(654.5738, 2838.34) FindByMolecularFeature C37 H75 N2 O S 2
C37 H80 N15 O3 +13.606 [ C37 H80 N15 O3, overall=35.20, db=0.00, mfg=70.41 ] C37 H80 N15 O3 +13.606 + 782.6562 13.606 35.2 (783.6634, 6123.98)(784.6668, 2681.32) FindByMolecularFeature C37 H80 N15 O3 2
C38 H30 N4 O2 [ C38 H30 N4 O2, overall=36.66, db=0.00, mfg=73.31 ] C38 H30 N4 O2 - 574.2366 7.1815 36.66 (573.2293, 2474.44)(574.2331, 1032.37) FindByMolecularFeature C38 H30 N4 O2 2
C38 H58 N10 O2 [ C38 H58 N10 O2, overall=35.29, db=0.00, mfg=70.58 ] C38 H58 N10 O2 - 686.4754 10.59 35.29 (685.4674, 2036.15)(686.4714, 899.85) FindByMolecularFeature C38 H58 N10 O2 2
C38 H71 N3 O [ C38 H71 N3 O, overall=23.81, db=0.00, mfg=47.61 ] C38 H71 N3 O - 585.5611 0.89049995 23.81 (1216.1185, 1508.53)(1217.1107, 1431.41)(1218.1143, 1643.01)(584.5525, 1972.23) FindByMolecularFeature C38 H71 N3 O 2
C38 H75 N3 S [ C38 H75 N3 S, overall=23.52, db=0.00, mfg=47.04 ] C38 H75 N3 S - 605.5674 0.889 23.52 (1210.1261, 1459.29)(1211.1205, 1151.19)(604.5603, 3683.72) FindByMolecularFeature C38 H75 N3 S 2
C38 H83 Cl2 N6 O [ C38 H83 Cl2 N6 O, overall=20.85, db=0.00, mfg=41.70 ] C38 H83 Cl2 N6 O - 709.5955 0.88250005 20.85 (708.5883, 2626.35)(709.5926, 1221.13)(710.5835, 1848.55) FindByMolecularFeature C38 H83 Cl2 N6 O 2
C38 H84 N7 O S4 [ C38 H84 N7 O S4, overall=38.74, db=0.00, mfg=77.49 ] C38 H84 N7 O S4 - 782.5634 13.721 38.74 (781.5561, 3802.85)(782.5559, 2085.81)(783.5532, 1443.74) FindByMolecularFeature C38 H84 N7 O S4 2
C39 H25 N3 O2 [ C39 H25 N3 O2, overall=23.81, db=0.00, mfg=47.62 ] C39 H25 N3 O2 + 567.194 7.8785 23.81 (590.1839, 1566.46)(568.2018, 2558.23) FindByMolecularFeature C39 H25 N3 O2 2
C39 H31 N6 O4 [ C39 H31 N6 O4, overall=30.87, db=0.00, mfg=61.74 ] C39 H31 N6 O4 + 647.2396 6.947 30.87 (648.2469, 3970.77)(649.2512, 2348.36) FindByMolecularFeature C39 H31 N6 O4 2
C39 H41 N2 [ C39 H41 N2, overall=47.61, db=0.00, mfg=95.22 ] C39 H41 N2 - 537.3282 7.8075 47.61 (536.3209, 8593.11)(537.3243, 3358.98)(538.326, 731.98) FindByMolecularFeature C39 H41 N2 2
C39 H44 N O4 S [ C39 H44 N O4 S, overall=46.64, db=0.00, mfg=93.27 ] C39 H44 N O4 S - 622.2984 7.8570004 46.64 (621.2912, 8308.62)(622.2949, 3446.66)(623.2986, 1103.61) FindByMolecularFeature C39 H44 N O4 S 2
C39 H58 O19 S [ C39 H58 O19 S, overall=46.26, db=0.00, mfg=92.52 ] C39 H58 O19 S + 862.3295 3.5095 46.26 (863.3367, 16099.71)(864.3399, 6270.54)(865.3424, 3079.88) FindByMolecularFeature C39 H58 O19 S 2
C4 Cl2 N S [ C4 Cl2 N S, overall=23.42, db=0.00, mfg=46.85 ] C4 Cl2 N S + 163.9128 0.90400004 23.42 (350.8115, 7465.46)(164.9205, 3905.59)(345.8587, 5495.25) FindByMolecularFeature C4 Cl2 N S 2
C4 H Cl N O6 S3 [ C4 H Cl N O6 S3, overall=42.62, db=0.00, mfg=85.23 ] C4 H Cl N O6 S3 - 289.8651 0.88250005 42.62 (578.7194, 2070.42)(288.8578, 49753.65)(289.8611, 987.2)(290.8549, 16752.79) FindByMolecularFeature C4 H Cl N O6 S3 2
C4 H Cl3 O3 S3 [ C4 H Cl3 O3 S3, overall=23.28, db=0.00, mfg=46.56 ] C4 H Cl3 O3 S3 - 297.8142 0.888 23.28 (594.6242, 6506.03)(296.8063, 2944.35) FindByMolecularFeature C4 H Cl3 O3 S3 2
C4 H12 Cl N2 [ C4 H12 Cl N2, overall=23.81, db=0.00, mfg=47.62 ] C4 H12 Cl N2 + 123.0714 6.2495003 23.81 (146.0606, 13436.37)(147.0644, 1942.53)(124.0762, 1380.88)(264.1767, 1134.0) FindByMolecularFeature C4 H12 Cl N2 2
C4 H12 N3 O3 +2.644 [ C4 H12 N3 O3, overall=23.79, db=0.00, mfg=47.58 ] C4 H12 N3 O3 +2.644 + 150.0875 2.644 23.79 (173.077, 7853.11)(151.0957, 3254.83)(168.1208, 3168.72) FindByMolecularFeature C4 H12 N3 O3 2
C4 H2 Cl2 N O4 S [ C4 H2 Cl2 N O4 S, overall=42.21, db=0.00, mfg=84.41 ] C4 H2 Cl2 N O4 S - 229.9098 0.88 42.21 (228.9025, 28691.23)(229.9054, 679.31)(230.8997, 17434.73) FindByMolecularFeature C4 H2 Cl2 N O4 S 2
C4 H2 N3 S2 [ C4 H2 N3 S2, overall=18.42, db=0.00, mfg=36.83 ] C4 H2 N3 S2 - 155.967 0.8115 18.42 (154.9599, 6307.73)(155.9594, 1017.18)(136.9489, 4906.59) FindByMolecularFeature C4 H2 N3 S2 2
C4 H3 Cl O6 S2 [ C4 H3 Cl O6 S2, overall=48.38, db=0.00, mfg=96.75 ] C4 H3 Cl O6 S2 + 245.9056 0.88549995 48.38 (268.8948, 3164.57)(246.9129, 37931.57)(247.9169, 1713.3)(248.9101, 14818.02) FindByMolecularFeature C4 H3 Cl O6 S2 2
C4 H4 Cl N4 O2 S [ C4 H4 Cl N4 O2 S, overall=23.80, db=0.00, mfg=47.61 ] C4 H4 Cl N4 O2 S - 206.9744 1.2775 23.8 (205.9682, 1421.51)(251.9726, 2502.18) FindByMolecularFeature C4 H4 Cl N4 O2 S 2
C4 H5 Cl3 N3 O2 S4 [ C4 H5 Cl3 N3 O2 S4, overall=23.75, db=0.00, mfg=47.51 ] C4 H5 Cl3 N3 O2 S4 + 359.8339 0.887 23.75 (360.8401, 7765.57)(720.6784, 5407.45) FindByMolecularFeature C4 H5 Cl3 N3 O2 S4 2
C4 H5 N O +0.941 [ C4 H5 N O, overall=23.78, db=0.00, mfg=47.56 ] C4 H5 N O +0.941 + 83.0368 0.941 23.78 (84.0443, 7992.3)(167.0788, 3819.0) FindByMolecularFeature C4 H5 N O 2
C4 H8 Cl2 [ C4 H8 Cl2, overall=23.70, db=0.00, mfg=47.39 ] C4 H8 Cl2 - 126.0014 0.92050004 23.7 (250.9931, 3456.93)(124.9946, 5263.77)(170.9964, 1971.07) FindByMolecularFeature C4 H8 Cl2 2
C4 H9 N S [ C4 H9 N S, overall=39.03, db=0.00, mfg=78.06 ] C4 H9 N S + 103.045 1.399 39.03 (104.0533, 19316.3)(105.0556, 1394.63)(224.1237, 9392.23)(225.1241, 2738.27)(226.1117, 8716.3) FindByMolecularFeature C4 H9 N S 2
C40 H37 N7 [ C40 H37 N7, overall=30.21, db=0.00, mfg=60.41 ] C40 H37 N7 - 615.3109 9.1095 30.21 (1229.6237, 1087.43)(614.3018, 2781.81)(615.3086, 1501.35) FindByMolecularFeature C40 H37 N7 2
C40 H51 N15 O2 [ C40 H51 N15 O2, overall=31.36, db=0.00, mfg=62.71 ] C40 H51 N15 O2 - 773.4353 7.658 31.36 (772.4278, 1770.0)(773.4308, 1108.0) FindByMolecularFeature C40 H51 N15 O2 2
C40 H57 Cl N3 O4 [ C40 H57 Cl N3 O4, overall=23.81, db=0.00, mfg=47.62 ] C40 H57 Cl N3 O4 + 678.402 6.492 23.81 (679.411, 6268.95)(696.4345, 5700.86) FindByMolecularFeature C40 H57 Cl N3 O4 2
C40 H64 Cl3 N3 O14 [ C40 H64 Cl3 N3 O14, overall=32.35, db=0.00, mfg=64.70 ] C40 H64 Cl3 N3 O14 - 915.3441 0.8895 32.35 (914.3368, 5245.58)(915.3448, 2035.72)(916.3395, 3945.94)(917.3323, 2605.08)(918.3344, 4144.46) FindByMolecularFeature C40 H64 Cl3 N3 O14 2
C40 H70 Cl3 N2 O6 S2 [ C40 H70 Cl3 N2 O6 S2, overall=28.98, db=0.00, mfg=57.96 ] C40 H70 Cl3 N2 O6 S2 - 843.3756 0.8935 28.98 (842.3683, 4196.31)(843.3794, 2853.79)(844.3577, 3187.5)(845.3718, 1617.86)(846.3558, 2878.35) FindByMolecularFeature C40 H70 Cl3 N2 O6 S2 2
C40 H73 Cl2 N2 [ C40 H73 Cl2 N2, overall=27.15, db=0.00, mfg=54.31 ] C40 H73 Cl2 N2 - 651.5091 0.89250004 27.15 (1348.0107, 1052.97)(650.5096, 5460.25)(651.5227, 2364.48)(652.4988, 5508.94)(653.5197, 2341.27) FindByMolecularFeature C40 H73 Cl2 N2 2
C40 H73 N O [ C40 H73 N O, overall=23.71, db=0.00, mfg=47.42 ] C40 H73 N O - 583.5634 0.89250004 23.71 (1212.1241, 1704.64)(1213.1176, 1350.73)(1214.1256, 1323.08)(582.5616, 5980.97)(642.5887, 4539.01) FindByMolecularFeature C40 H73 N O 2
C40 H76 Cl3 O2 [ C40 H76 Cl3 O2, overall=32.70, db=0.00, mfg=65.40 ] C40 H76 Cl3 O2 - 693.4912 0.892 32.7 (692.4835, 8530.81)(693.4937, 2683.51)(694.4804, 9417.49)(695.4848, 2285.77)(696.4777, 6170.75)(697.4819, 1859.34) FindByMolecularFeature C40 H76 Cl3 O2 2
C40 H85 N22 O3 [ C40 H85 N22 O3, overall=30.73, db=0.00, mfg=61.45 ] C40 H85 N22 O3 - 921.7174 13.7215 30.73 (920.7101, 1964.37)(921.7118, 1301.24) FindByMolecularFeature C40 H85 N22 O3 2
C41 H48 N5 O2 [ C41 H48 N5 O2, overall=33.94, db=0.00, mfg=67.88 ] C41 H48 N5 O2 - 642.3814 13.722 33.94 (641.3743, 1860.53)(642.3772, 935.63) FindByMolecularFeature C41 H48 N5 O2 2
C41 H58 N28 [ C41 H58 N28, overall=30.46, db=0.00, mfg=60.92 ] C41 H58 N28 - 942.5412 9.7065 30.46 (941.5335, 1586.08)(942.5352, 1109.73) FindByMolecularFeature C41 H58 N28 2
C41 H68 N26 O4 [ C41 H68 N26 O4, overall=30.37, db=0.00, mfg=60.74 ] C41 H68 N26 O4 + 988.5916 6.4160004 30.37 (989.5988, 2671.73)(990.6021, 1858.33) FindByMolecularFeature C41 H68 N26 O4 2
C41 H69 N2 O4 [ C41 H69 N2 O4, overall=23.81, db=0.00, mfg=47.62 ] C41 H69 N2 O4 - 653.5211 0.89100003 23.81 (652.5138, 4038.76)(653.5197, 3037.25)(654.5155, 4971.42)(712.5396, 1553.92) FindByMolecularFeature C41 H69 N2 O4 2
C41 H82 Cl3 N5 O [ C41 H82 Cl3 N5 O, overall=40.40, db=0.00, mfg=80.81 ] C41 H82 Cl3 N5 O - 765.5588 0.881 40.4 (764.5515, 3394.05)(765.5537, 1559.85)(766.5479, 3273.5)(767.5491, 1685.01)(768.5528, 2108.13) FindByMolecularFeature C41 H82 Cl3 N5 O 2
C42 H43 N O2 [ C42 H43 N O2, overall=40.42, db=0.00, mfg=80.85 ] C42 H43 N O2 - 593.3275 9.1795 40.42 (592.3203, 9829.92)(593.3292, 4675.73)(594.3353, 1303.4) FindByMolecularFeature C42 H43 N O2 2
C42 H45 N8 O3 [ C42 H45 N8 O3, overall=28.52, db=0.00, mfg=57.04 ] C42 H45 N8 O3 + 709.3629 12.848499 28.52 (710.3702, 2692.48)(711.37, 1811.15) FindByMolecularFeature C42 H45 N8 O3 2
C42 H65 N5 [ C42 H65 N5, overall=23.81, db=0.00, mfg=47.62 ] C42 H65 N5 - 639.5239 0.8915 23.81 (1324.0605, 2058.57)(638.5167, 9305.51) FindByMolecularFeature C42 H65 N5 2
C42 H73 [ C42 H73, overall=23.75, db=0.00, mfg=47.51 ] C42 H73 - 577.5708 0.89400005 23.75 (1200.1342, 2014.63)(576.5637, 32867.66) FindByMolecularFeature C42 H73 2
C43 H61 N19 O2 [ C43 H61 N19 O2, overall=29.32, db=0.00, mfg=58.63 ] C43 H61 N19 O2 + 875.5267 10.271999 29.32 (876.534, 2582.71)(877.5334, 1711.15) FindByMolecularFeature C43 H61 N19 O2 2
C44 H37 Cl N4 O [ C44 H37 Cl N4 O, overall=36.49, db=0.00, mfg=72.97 ] C44 H37 Cl N4 O - 672.264 9.239 36.49 (671.2567, 1629.03)(672.2613, 724.14)(673.2608, 747.14)(717.2553, 935.26) FindByMolecularFeature C44 H37 Cl N4 O 2
C44 H61 Cl N12 O4 [ C44 H61 Cl N12 O4, overall=37.53, db=0.00, mfg=75.06 ] C44 H61 Cl N12 O4 - 856.4631 9.999001 37.53 (855.4558, 2814.21)(856.4581, 1661.15)(857.4543, 1511.22) FindByMolecularFeature C44 H61 Cl N12 O4 2
C44 H69 N18 O3 S2 [ C44 H69 N18 O3 S2, overall=42.96, db=0.00, mfg=85.91 ] C44 H69 N18 O3 S2 + 961.5248 8.310499 42.96 (962.5321, 13984.79)(963.5349, 7843.94)(964.5301, 4404.91) FindByMolecularFeature C44 H69 N18 O3 S2 2
C44 H73 N S4 [ C44 H73 N S4, overall=23.81, db=0.00, mfg=47.62 ] C44 H73 N S4 - 743.4652 0.893 23.81 (742.4579, 5005.99)(743.4539, 4282.3)(744.4585, 5920.83)(802.4764, 2792.12) FindByMolecularFeature C44 H73 N S4 2
C44 H88 N6 S [ C44 H88 N6 S, overall=23.77, db=0.00, mfg=47.54 ] C44 H88 N6 S + 732.6812 0.904 23.77 (755.6686, 12353.06)(750.7176, 7932.72) FindByMolecularFeature C44 H88 N6 S 2
C45 H56 N16 [ C45 H56 N16, overall=32.89, db=0.00, mfg=65.77 ] C45 H56 N16 + 820.4867 10.0005 32.89 (821.494, 7634.8)(822.4974, 4043.51) FindByMolecularFeature C45 H56 N16 2
C45 H57 Cl N16 [ C45 H57 Cl N16, overall=45.96, db=0.00, mfg=91.92 ] C45 H57 Cl N16 + 856.4634 10 45.96 (857.4706, 7583.72)(858.4728, 4437.83)(859.4716, 4290.69)(860.4756, 1518.59) FindByMolecularFeature C45 H57 Cl N16 2
C45 H70 N10 O4 [ C45 H70 N10 O4, overall=32.45, db=0.00, mfg=64.90 ] C45 H70 N10 O4 - 814.5579 7.768 32.45 (813.5506, 5566.93)(814.5549, 2961.64) FindByMolecularFeature C45 H70 N10 O4 2
C46 H52 N2 O13 [ C46 H52 N2 O13, overall=48.12, db=0.00, mfg=96.24 ] C46 H52 N2 O13 - 840.3464 3.645 48.12 (839.3392, 7841.34)(840.3422, 3728.37)(841.3448, 1311.49)(885.344, 1931.5)(886.3467, 955.69) FindByMolecularFeature C46 H52 N2 O13 2
C46 H59 N18 +12.502501 [ C46 H59 N18, overall=30.39, db=0.00, mfg=60.77 ] C46 H59 N18 +12.502501 + 863.5163 12.502501 30.39 (864.5236, 3011.27)(865.5274, 2119.48) FindByMolecularFeature C46 H59 N18 2
C46 H63 N10 O8 [ C46 H63 N10 O8, overall=48.51, db=0.00, mfg=97.02 ] C46 H63 N10 O8 + 883.4823 9.9995 48.51 (884.4896, 15011.46)(885.4933, 8013.49)(886.4963, 2669.14) FindByMolecularFeature C46 H63 N10 O8 2
C47 H24 Cl N10 O [ C47 H24 Cl N10 O, overall=34.79, db=0.00, mfg=69.59 ] C47 H24 Cl N10 O + 779.1813 13.368 34.79 (780.1914, 3098.12)(781.1917, 2261.17)(782.1905, 1970.23) FindByMolecularFeature C47 H24 Cl N10 O 2
C47 H41 N4 O4 S4 [ C47 H41 N4 O4 S4, overall=36.34, db=0.00, mfg=72.68 ] C47 H41 N4 O4 S4 + 853.2011 13.8285 36.34 (854.2084, 1972.74)(855.2129, 1418.3)(856.209, 1193.56) FindByMolecularFeature C47 H41 N4 O4 S4 2
C47 H70 N7 O5 [ C47 H70 N7 O5, overall=49.73, db=0.00, mfg=99.47 ] C47 H70 N7 O5 + 812.5447 8.4145 49.73 (835.5342, 154582.56)(836.5371, 79139.05)(837.5399, 25028.61)(838.544, 5298.69)(813.5517, 57126.41)(814.5553, 29462.09)(815.5585, 9182.23)(816.5593, 1994.48)(830.578, 47327.9)(831.5814, 26345.56)(832.5841, 8170.73)(833.5832, 1643.1) FindByMolecularFeature C47 H70 N7 O5 2
C47 H96 N4 S3 [ C47 H96 N4 S3, overall=33.08, db=0.00, mfg=66.15 ] C47 H96 N4 S3 + 812.6764 13.7355 33.08 (813.6837, 2871.7)(814.6866, 1789.56)(815.697, 1457.42) FindByMolecularFeature C47 H96 N4 S3 2
C48 H74 N14 [ C48 H74 N14, overall=26.80, db=0.00, mfg=53.60 ] C48 H74 N14 - 846.6262 13.717501 26.8 (845.6189, 1848.61)(846.609, 1116.25) FindByMolecularFeature C48 H74 N14 2
C49 H44 N O4 S3 [ C49 H44 N O4 S3, overall=34.60, db=0.00, mfg=69.21 ] C49 H44 N O4 S3 - 806.2422 6.9555 34.6 (805.235, 2816.56)(806.237, 1477.73)(807.2448, 1244.66) FindByMolecularFeature C49 H44 N O4 S3 2
C49 H69 N3 [ C49 H69 N3, overall=28.74, db=0.00, mfg=57.48 ] C49 H69 N3 + 699.5489 13.858 28.74 (700.557, 2182.55)(701.5571, 1439.36) FindByMolecularFeature C49 H69 N3 2
C49 H77 O5 S3 [ C49 H77 O5 S3, overall=23.81, db=0.00, mfg=47.62 ] C49 H77 O5 S3 - 841.4891 0.88199997 23.81 (840.4818, 5884.49)(841.4797, 1569.79)(842.4784, 4903.66)(900.5072, 1502.68) FindByMolecularFeature C49 H77 O5 S3 2
C5 H Cl N2 O2 S5 [ C5 H Cl N2 O2 S5, overall=23.04, db=0.00, mfg=46.08 ] C5 H Cl N2 O2 S5 + 315.8348 0.8915 23.04 (338.8236, 8264.48)(632.6743, 4119.12) FindByMolecularFeature C5 H Cl N2 O2 S5 2
C5 H Cl2 N S3 [ C5 H Cl2 N S3, overall=23.76, db=0.00, mfg=47.52 ] C5 H Cl2 N S3 + 240.8649 0.88549995 23.76 (258.8988, 12068.85)(482.7379, 2976.95) FindByMolecularFeature C5 H Cl2 N S3 2
C5 H11 Cl N O3 S5 [ C5 H11 Cl N O3 S5, overall=23.81, db=0.00, mfg=47.62 ] C5 H11 Cl N O3 S5 - 327.9036 0.87049997 23.81 (654.7989, 5936.18)(326.898, 1336.1) FindByMolecularFeature C5 H11 Cl N O3 S5 2
C5 H2 Cl2 N O2 S5 [ C5 H2 Cl2 N O2 S5, overall=23.66, db=0.00, mfg=47.32 ] C5 H2 Cl2 N O2 S5 + 337.807 0.894 23.66 (698.6064, 4014.17)(338.8142, 10339.76) FindByMolecularFeature C5 H2 Cl2 N O2 S5 2
C5 H2 O4 S2 [ C5 H2 O4 S2, overall=23.63, db=0.00, mfg=47.26 ] C5 H2 O4 S2 + 189.9397 0.913 23.63 (212.929, 5743.53)(207.973, 2381.51) FindByMolecularFeature C5 H2 O4 S2 2
C5 H4 Cl2 N3 O2 S4 [ C5 H4 Cl2 N3 O2 S4, overall=23.81, db=0.00, mfg=47.61 ] C5 H4 Cl2 N3 O2 S4 + 335.8542 0.8885 23.81 (358.8421, 8965.41)(672.7199, 6441.45) FindByMolecularFeature C5 H4 Cl2 N3 O2 S4 2
C5 H5 O2 S [ C5 H5 O2 S, overall=23.02, db=0.00, mfg=46.04 ] C5 H5 O2 S + 129.0005 0.815 23.02 (130.0078, 13604.71)(147.0342, 2560.07) FindByMolecularFeature C5 H5 O2 S 2
C5 H8 Cl3 O10 S [ C5 H8 Cl3 O10 S, overall=23.81, db=0.00, mfg=47.62 ] C5 H8 Cl3 O10 S + 364.8902 0.883 23.81 (752.7689, 5341.32)(753.7513, 2927.67)(754.777, 10042.91)(382.9242, 8258.69) FindByMolecularFeature C5 H8 Cl3 O10 S 2
C5 H8 N O2 +1.4024999 [ C5 H8 N O2, overall=22.02, db=0.00, mfg=44.05 ] C5 H8 N O2 +1.4024999 + 114.0564 1.4024999 22.02 (137.0457, 98307.06)(138.0492, 7361.44)(139.0501, 30732.46)(140.0614, 2025.49)(229.1192, 4538.63) FindByMolecularFeature C5 H8 N O2 2
C5 H9 N3 O [ C5 H9 N3 O, overall=23.67, db=0.00, mfg=47.35 ] C5 H9 N3 O + 127.0744 1.1630001 23.67 (128.0815, 10697.61)(145.1086, 9758.19) FindByMolecularFeature C5 H9 N3 O 2
C5 N2 O S3 [ C5 N2 O S3, overall=23.44, db=0.00, mfg=46.89 ] C5 N2 O S3 + 199.9178 0.89250004 23.44 (222.9069, 22283.63)(422.8181, 2116.31) FindByMolecularFeature C5 N2 O S3 2
C50 H59 N3 O6 S3 [ C50 H59 N3 O6 S3, overall=30.03, db=0.00, mfg=60.06 ] C50 H59 N3 O6 S3 - 893.3592 0.8915 30.03 (892.3475, 3701.8)(893.3477, 2631.49)(894.367, 2057.83) FindByMolecularFeature C50 H59 N3 O6 S3 2
C51 H110 N5 O S [ C51 H110 N5 O S, overall=29.73, db=0.00, mfg=59.46 ] C51 H110 N5 O S + 840.8434 6.783 29.73 (841.8507, 4956.0)(842.8516, 2271.76) FindByMolecularFeature C51 H110 N5 O S 2
C53 H63 N10 O [ C53 H63 N10 O, overall=30.97, db=0.00, mfg=61.94 ] C53 H63 N10 O + 855.5181 6.807 30.97 (856.5254, 3334.71)(857.5294, 2099.46) FindByMolecularFeature C53 H63 N10 O 2
C53 H66 S5 [ C53 H66 S5, overall=35.45, db=0.00, mfg=70.90 ] C53 H66 S5 - 862.375 0.89100003 35.45 (861.3677, 5292.05)(862.3714, 4186.39)(863.3712, 3603.34) FindByMolecularFeature C53 H66 S5 2
C53 H79 N2 [ C53 H79 N2, overall=23.81, db=0.00, mfg=47.62 ] C53 H79 N2 + 743.6217 0.903 23.81 (766.6097, 11270.51)(761.6581, 6427.16) FindByMolecularFeature C53 H79 N2 2
C54 H63 Cl N8 O3 [ C54 H63 Cl N8 O3, overall=46.94, db=0.00, mfg=93.88 ] C54 H63 Cl N8 O3 - 906.4715 7.762 46.94 (905.4642, 4026.57)(906.4671, 2409.22)(907.4651, 2142.46)(908.4657, 794.42) FindByMolecularFeature C54 H63 Cl N8 O3 2
C57 H70 O4 S [ C57 H70 O4 S, overall=45.02, db=0.00, mfg=90.03 ] C57 H70 O4 S + 850.4988 8.415 45.02 (851.5061, 8720.25)(852.5097, 4875.33)(853.5117, 2411.66) FindByMolecularFeature C57 H70 O4 S 2
C59 H102 N S3 [ C59 H102 N S3, overall=35.92, db=0.00, mfg=71.85 ] C59 H102 N S3 - 920.7157 14.092 35.92 (919.7098, 1584.13)(920.7117, 1185.18)(921.7132, 1064.95) FindByMolecularFeature C59 H102 N S3 2
C6 Cl2 O5 S3 [ C6 Cl2 O5 S3, overall=23.66, db=0.00, mfg=47.32 ] C6 Cl2 O5 S3 + 317.8267 0.893 23.66 (340.8174, 4482.72)(636.6583, 7212.57) FindByMolecularFeature C6 Cl2 O5 S3 2
C6 H Cl3 N O8 S3 [ C6 H Cl3 N O8 S3, overall=23.80, db=0.00, mfg=47.61 ] C6 H Cl3 N O8 S3 + 415.7917 0.89199996 23.8 (416.8002, 9331.72)(832.584, 5356.27) FindByMolecularFeature C6 H Cl3 N O8 S3 2
C6 H Cl3 N2 O2 S5 [ C6 H Cl3 N2 O2 S5, overall=23.70, db=0.00, mfg=47.40 ] C6 H Cl3 N2 O2 S5 + 397.7712 0.897 23.7 (818.5347, 3750.11)(398.7777, 6164.56)(796.5493, 2621.66) FindByMolecularFeature C6 H Cl3 N2 O2 S5 2
C6 H Cl3 N3 O5 [ C6 H Cl3 N3 O5, overall=23.80, db=0.00, mfg=47.60 ] C6 H Cl3 N3 O5 + 299.8979 0.882 23.8 (322.8868, 8127.62)(622.7857, 7717.01) FindByMolecularFeature C6 H Cl3 N3 O5 2
C6 H Cl3 N4 O2 S3 [ C6 H Cl3 N4 O2 S3, overall=23.80, db=0.00, mfg=47.60 ] C6 H Cl3 N4 O2 S3 - 361.835 0.88 23.8 (722.6583, 2899.5)(360.8299, 2171.54) FindByMolecularFeature C6 H Cl3 N4 O2 S3 2
C6 H O8 S [ C6 H O8 S, overall=33.45, db=0.00, mfg=66.89 ] C6 H O8 S - 232.9385 10.587 33.45 (231.9312, 10141.05)(232.9326, 1062.11) FindByMolecularFeature C6 H O8 S 2
C6 H O8 S -9.941999 [ C6 H O8 S, overall=32.36, db=0.00, mfg=64.72 ] C6 H O8 S -9.941999 - 232.9385 9.941999 32.36 (231.9312, 7072.61)(232.9322, 767.35) FindByMolecularFeature C6 H O8 S 2
C6 H11 Cl3 N O4 [ C6 H11 Cl3 N O4, overall=23.80, db=0.00, mfg=47.60 ] C6 H11 Cl3 N O4 - 265.9738 5.604 23.8 (264.9679, 1418.84)(310.9735, 1876.27) FindByMolecularFeature C6 H11 Cl3 N O4 2
C6 H12 N4 O S [ C6 H12 N4 O S, overall=34.53, db=0.00, mfg=69.06 ] C6 H12 N4 O S + 188.0735 1.3575 34.53 (189.0807, 28197.95)(190.0866, 2589.12)(206.1029, 2558.24)(394.1755, 1389.13) FindByMolecularFeature C6 H12 N4 O S 2
C6 H12 N4 S +1.1105 [ C6 H12 N4 S, overall=23.55, db=0.00, mfg=47.10 ] C6 H12 N4 S +1.1105 + 172.0804 1.1105 23.55 (173.0879, 5310.8)(174.0867, 1864.1)(190.1129, 3128.09)(345.1634, 1916.81) FindByMolecularFeature C6 H12 N4 S 2
C6 H14 O4 +2.148 [ C6 H14 O4, overall=23.79, db=0.00, mfg=47.58 ] C6 H14 O4 +2.148 + 150.0896 2.148 23.79 (133.086, 1292.12)(173.0787, 4523.0)(151.0966, 6808.02)(168.1232, 2249.96) FindByMolecularFeature C6 H14 O4 2
C6 H15 Cl2 N4 [ C6 H15 Cl2 N4, overall=23.76, db=0.00, mfg=47.52 ] C6 H15 Cl2 N4 + 213.067 1.0929999 23.76 (214.0748, 3046.36)(231.1004, 3043.61) FindByMolecularFeature C6 H15 Cl2 N4 2
C6 H2 Cl2 O5 S4 [ C6 H2 Cl2 O5 S4, overall=23.81, db=0.00, mfg=47.62 ] C6 H2 Cl2 O5 S4 - 351.816 0.8815 23.81 (702.6251, 2879.39)(350.8103, 2938.92) FindByMolecularFeature C6 H2 Cl2 O5 S4 2
C6 H2 N2 O5 S2 [ C6 H2 N2 O5 S2, overall=23.81, db=0.00, mfg=47.61 ] C6 H2 N2 O5 S2 + 245.9426 0.8855 23.81 (514.8703, 3516.14)(246.9503, 10694.99) FindByMolecularFeature C6 H2 N2 O5 S2 2
C6 H5 Cl3 N4 O S5 [ C6 H5 Cl3 N4 O S5, overall=23.77, db=0.00, mfg=47.54 ] C6 H5 Cl3 N4 O S5 - 413.814 0.8815 23.77 (886.6389, 1933.94)(412.8058, 14125.49) FindByMolecularFeature C6 H5 Cl3 N4 O S5 2
C6 H7 Cl3 S [ C6 H7 Cl3 S, overall=23.81, db=0.00, mfg=47.62 ] C6 H7 Cl3 S - 215.9334 0.7805 23.81 (214.9261, 2942.39)(260.9316, 4491.62) FindByMolecularFeature C6 H7 Cl3 S 2
C6 H7 N2 [ C6 H7 N2, overall=43.80, db=0.00, mfg=87.60 ] C6 H7 N2 + 107.0609 1.396 43.8 (130.0502, 37487.26)(131.0535, 2586.14)(232.1539, 4228.89) FindByMolecularFeature C6 H7 N2 2
C6 H7 N3 +1.2019999 [ C6 H7 N3, overall=42.96, db=0.00, mfg=85.91 ] C6 H7 N3 +1.2019999 + 121.0639 1.2019999 42.96 (144.0521, 1947.66)(122.0712, 20812.6)(123.0748, 1255.54) FindByMolecularFeature C6 H7 N3 2
C7 H Cl O6 S5 [ C7 H Cl O6 S5, overall=23.79, db=0.00, mfg=47.59 ] C7 H Cl O6 S5 + 375.8096 0.8975 23.79 (774.6096, 5542.79)(376.8139, 2754.09) FindByMolecularFeature C7 H Cl O6 S5 2
C7 H Cl3 N O2 S5 [ C7 H Cl3 N O2 S5, overall=23.81, db=0.00, mfg=47.62 ] C7 H Cl3 N O2 S5 + 395.7669 0.894 23.81 (814.5174, 4696.84)(396.7749, 12195.1) FindByMolecularFeature C7 H Cl3 N O2 S5 2
C7 H Cl3 O9 S3 [ C7 H Cl3 O9 S3, overall=23.74, db=0.00, mfg=47.48 ] C7 H Cl3 O9 S3 - 429.7866 0.8815 23.74 (858.5588, 1991.35)(918.5839, 2346.8)(428.7807, 4204.33) FindByMolecularFeature C7 H Cl3 O9 S3 2
C7 H12 N2 O2 [ C7 H12 N2 O2, overall=41.66, db=0.00, mfg=83.32 ] C7 H12 N2 O2 + 156.0903 1.2865 41.66 (179.0824, 1190.1)(157.0975, 13654.28)(158.0992, 1442.27) FindByMolecularFeature C7 H12 N2 O2 2
C7 H13 Cl3 N3 O S2 [ C7 H13 Cl3 N3 O S2, overall=23.80, db=0.00, mfg=47.60 ] C7 H13 Cl3 N3 O S2 - 323.9566 0.721 23.8 (322.9489, 1585.88)(304.9388, 5286.85) FindByMolecularFeature C7 H13 Cl3 N3 O S2 2
C7 H13 N3 O2 [ C7 H13 N3 O2, overall=23.79, db=0.00, mfg=47.57 ] C7 H13 N3 O2 + 171.1007 0.944 23.79 (365.1889, 2296.77)(172.1076, 1596.24)(189.1347, 9336.41) FindByMolecularFeature C7 H13 N3 O2 2
C7 H16 N3 S2 [ C7 H16 N3 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H16 N3 S2 - 206.0781 1.3835 23.81 (205.0713, 3152.76)(265.0919, 1597.13) FindByMolecularFeature C7 H16 N3 S2 2
C7 H18 Cl N9 O [ C7 H18 Cl N9 O, overall=23.81, db=0.00, mfg=47.61 ] C7 H18 Cl N9 O + 279.1317 1.008 23.81 (280.1396, 4446.08)(297.1574, 2280.51) FindByMolecularFeature C7 H18 Cl N9 O 2
C7 H18 N3 O7 S [ C7 H18 N3 O7 S, overall=23.80, db=0.00, mfg=47.60 ] C7 H18 N3 O7 S + 288.0852 3.2475 23.8 (311.074, 5100.71)(306.1203, 1905.2) FindByMolecularFeature C7 H18 N3 O7 S 2
C7 H2 Cl2 N2 O4 S4 [ C7 H2 Cl2 N2 O4 S4, overall=23.81, db=0.00, mfg=47.62 ] C7 H2 Cl2 N2 O4 S4 - 375.8297 0.88 23.81 (750.6551, 3380.42)(374.8202, 1933.74) FindByMolecularFeature C7 H2 Cl2 N2 O4 S4 2
C7 H2 N3 S4 [ C7 H2 N3 S4, overall=23.81, db=0.00, mfg=47.62 ] C7 H2 N3 S4 - 255.9118 0.912 23.81 (254.9059, 1719.23)(300.909, 2205.25) FindByMolecularFeature C7 H2 N3 S4 2
C7 H22 Cl N6 O2 [ C7 H22 Cl N6 O2, overall=35.93, db=0.00, mfg=71.86 ] C7 H22 Cl N6 O2 + 257.1478 1.3594999 35.93 (280.1386, 2356.18)(258.155, 29346.68)(259.1602, 4831.66)(260.1604, 9408.46) FindByMolecularFeature C7 H22 Cl N6 O2 2
C7 H3 Cl3 N2 O3 S3 [ C7 H3 Cl3 N2 O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C7 H3 Cl3 N2 O3 S3 - 363.8369 0.88199997 23.81 (726.6507, 4363.88)(362.826, 1292.17)(344.8193, 13127.0) FindByMolecularFeature C7 H3 Cl3 N2 O3 S3 2
C7 H6 [ C7 H6, overall=36.44, db=0.00, mfg=72.88 ] C7 H6 + 90.0471 11.818001 36.44 (91.0544, 15743.69)(92.062, 1687.15) FindByMolecularFeature C7 H6 2
C7 H7 Cl2 N O3 S [ C7 H7 Cl2 N O3 S, overall=41.38, db=0.00, mfg=82.75 ] C7 H7 Cl2 N O3 S - 254.9514 1.0775001 41.38 (253.9441, 11844.72)(254.9549, 1448.1)(255.941, 8119.74) FindByMolecularFeature C7 H7 Cl2 N O3 S 2
C75 +7.8009996 C75 [ C14 H22 O4, overall=44.54, db=44.54, CAS ID=191282-48-1, METLIN ID=44901 ] 191282-48-1 C75 +7.8009996 + 254.1519 7.8009996 44.54 (277.1437, 1653.25)(255.1582, 1966.25)(272.1856, 1794.18) FindByMolecularFeature C14 H22 O4 2
C75 -5.0664997 C75 [ C14 H22 O4, overall=84.72, db=84.72, CAS ID=191282-48-1, METLIN ID=44901 ] 191282-48-1 C75 -5.0664997 - 300.1568 5.0664997 84.72 (299.1495, 14365.76)(300.1529, 2420.04) FindByMolecularFeature C14 H22 O4 2
C8 H Cl N2 O8 S3 [ C8 H Cl N2 O8 S3, overall=34.11, db=0.00, mfg=68.21 ] C8 H Cl N2 O8 S3 - 383.8563 0.877 34.11 (812.7008, 3222.76)(382.8491, 6578.42)(383.8563, 913.52)(384.8532, 2388.71) FindByMolecularFeature C8 H Cl N2 O8 S3 2
C8 H11 N O3 [ C8 H11 N O3, overall=23.80, db=0.00, mfg=47.59 ] C8 H11 N O3 + 169.078 3.1825 23.8 (192.0664, 6526.38)(170.0811, 1333.58)(356.1877, 2637.44) FindByMolecularFeature C8 H11 N O3 2
C8 H11 N O4 +2.0525 [ C8 H11 N O4, overall=42.09, db=0.00, mfg=84.19 ] C8 H11 N O4 +2.0525 + 185.0694 2.0525 42.09 (208.0583, 1855.71)(186.0767, 15175.96)(187.0801, 1676.74) FindByMolecularFeature C8 H11 N O4 2
C8 H14 N7 [ C8 H14 N7, overall=34.80, db=0.00, mfg=69.60 ] C8 H14 N7 + 208.1315 4.083 34.8 (231.1212, 3972.86)(209.1387, 8238.92)(210.1409, 1748.8)(226.1647, 1766.74) FindByMolecularFeature C8 H14 N7 2
C8 H15 N2 S +0.99300003 [ C8 H15 N2 S, overall=23.78, db=0.00, mfg=47.55 ] C8 H15 N2 S +0.99300003 + 171.0959 0.99300003 23.78 (194.0847, 3777.45)(189.1299, 2428.97) FindByMolecularFeature C8 H15 N2 S 2
C8 H15 N5 O2 [ C8 H15 N5 O2, overall=38.33, db=0.00, mfg=76.67 ] C8 H15 N5 O2 + 213.1231 1.176 38.33 (236.1115, 1097.91)(214.1304, 31227.99)(215.1333, 3714.57)(216.127, 2555.7) FindByMolecularFeature C8 H15 N5 O2 2
C8 H15 N6 O2 [ C8 H15 N6 O2, overall=23.80, db=0.00, mfg=47.60 ] C8 H15 N6 O2 + 227.1267 3.5835 23.8 (210.1223, 9703.42)(250.1165, 1978.21)(228.1307, 5848.98)(229.1276, 1905.73) FindByMolecularFeature C8 H15 N6 O2 2
C8 H16 Cl N2 O5 S [ C8 H16 Cl N2 O5 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H16 Cl N2 O5 S - 287.0452 0.9615 23.81 (286.0399, 774.42)(346.0607, 2268.22)(332.0428, 2836.29) FindByMolecularFeature C8 H16 Cl N2 O5 S 2
C8 H16 Cl N3 O2 [ C8 H16 Cl N3 O2, overall=23.70, db=0.00, mfg=47.40 ] C8 H16 Cl N3 O2 + 221.0945 0.98899996 23.7 (204.0929, 8983.98)(205.0872, 2269.71)(222.1006, 7917.24) FindByMolecularFeature C8 H16 Cl N3 O2 2
C8 H16 Cl O [ C8 H16 Cl O, overall=23.80, db=0.00, mfg=47.61 ] C8 H16 Cl O + 163.0896 1.398 23.8 (186.0788, 72391.58)(187.0832, 17648.09)(349.1671, 2549.17)(344.2136, 2065.51) FindByMolecularFeature C8 H16 Cl O 2
C8 H17 Cl3 N O2 S4 [ C8 H17 Cl3 N O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C8 H17 Cl3 N O2 S4 - 391.9197 0.872 23.81 (782.8301, 4863.82)(390.9135, 3131.67) FindByMolecularFeature C8 H17 Cl3 N O2 S4 2
C8 H17 N O3 +1.6775 [ C8 H17 N O3, overall=49.00, db=0.00, mfg=98.01 ] C8 H17 N O3 +1.6775 + 175.1215 1.6775 49 (198.1104, 1071.81)(176.1287, 181568.58)(177.1321, 16833.02)(178.134, 2116.79) FindByMolecularFeature C8 H17 N O3 2
C8 H17 N3 O3 S [ C8 H17 N3 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H17 N3 O3 S + 235.099 1.3985 23.81 (236.1062, 4812.02)(253.1329, 6294.58) FindByMolecularFeature C8 H17 N3 O3 S 2
C8 H18 N2 O2 [ C8 H18 N2 O2, overall=47.93, db=0.00, mfg=95.86 ] C8 H18 N2 O2 + 174.1363 0.924 47.93 (197.1277, 2190.76)(175.1435, 114278.48)(176.1467, 11093.83)(177.1585, 2070.64) FindByMolecularFeature C8 H18 N2 O2 2
C8 H2 O [ C8 H2 O, overall=34.82, db=0.00, mfg=69.64 ] C8 H2 O - 114.0103 0.95949996 34.82 (113.0012, 2115.37)(159.0085, 63240.37)(160.0176, 2063.53) FindByMolecularFeature C8 H2 O 2
C8 H4 Cl2 N3 O6 S5 [ C8 H4 Cl2 N3 O6 S5, overall=23.81, db=0.00, mfg=47.61 ] C8 H4 Cl2 N3 O6 S5 + 467.8084 0.88600004 23.81 (490.8031, 2954.0)(468.8153, 18659.84)(936.6168, 2206.68) FindByMolecularFeature C8 H4 Cl2 N3 O6 S5 2
C8 H5 Cl3 N2 O6 S5 [ C8 H5 Cl3 N2 O6 S5, overall=23.16, db=0.00, mfg=46.33 ] C8 H5 Cl3 N2 O6 S5 - 489.7821 0.88049996 23.16 (488.7722, 2823.92)(470.7646, 17300.86) FindByMolecularFeature C8 H5 Cl3 N2 O6 S5 2
C8 H5 N O3 [ C8 H5 N O3, overall=43.35, db=0.00, mfg=86.70 ] C8 H5 N O3 - 163.027 3.277 43.35 (162.0193, 3682.59)(222.0409, 25049.87)(223.0444, 2678.25) FindByMolecularFeature C8 H5 N O3 2
C8 N2 O S [ C8 N2 O S, overall=35.29, db=0.00, mfg=70.59 ] C8 N2 O S + 171.9729 0.87950003 35.29 (172.9802, 86313.27)(173.9829, 2834.22) FindByMolecularFeature C8 N2 O S 2
C9 Cl2 S5 [ C9 Cl2 S5, overall=21.52, db=0.00, mfg=43.03 ] C9 Cl2 S5 - 337.795 0.8855 21.52 (720.5924, 2404.73)(336.7871, 12531.68) FindByMolecularFeature C9 Cl2 S5 2
C9 H Cl3 O S [ C9 H Cl3 O S, overall=23.41, db=0.00, mfg=46.82 ] C9 H Cl3 O S + 261.8801 0.89 23.41 (546.7513, 5322.16)(262.8861, 7305.75) FindByMolecularFeature C9 H Cl3 O S 2
C9 H14 N2 O S [ C9 H14 N2 O S, overall=33.45, db=0.00, mfg=66.89 ] C9 H14 N2 O S + 198.0822 1.0074999 33.45 (199.0895, 18294.72)(200.095, 3317.41)(201.0934, 2216.5) FindByMolecularFeature C9 H14 N2 O S 2
C9 H15 Cl N5 O4 S [ C9 H15 Cl N5 O4 S, overall=45.88, db=0.00, mfg=91.75 ] C9 H15 Cl N5 O4 S - 324.0532 1.3264999 45.88 (323.0459, 6117.82)(324.048, 765.42)(325.0434, 1876.64)(369.0487, 1384.79) FindByMolecularFeature C9 H15 Cl N5 O4 S 2
C9 H15 N O4 +3.505 [ C9 H15 N O4, overall=23.79, db=0.00, mfg=47.58 ] C9 H15 N O4 +3.505 + 201.1002 3.505 23.79 (202.1073, 1769.07)(219.1344, 3666.38) FindByMolecularFeature C9 H15 N O4 2
C9 H16 N5 O4 [ C9 H16 N5 O4, overall=23.80, db=0.00, mfg=47.60 ] C9 H16 N5 O4 - 258.1195 1.3285 23.8 (257.1138, 2643.33)(258.1112, 1083.52)(303.1185, 2782.35) FindByMolecularFeature C9 H16 N5 O4 2
C9 H17 Cl3 N2 O9 S [ C9 H17 Cl3 N2 O9 S, overall=44.97, db=0.00, mfg=89.95 ] C9 H17 Cl3 N2 O9 S + 433.9699 5.0495 44.97 (434.9772, 8504.58)(435.9815, 1321.91)(436.9753, 9229.57)(437.9768, 818.42)(438.973, 3193.1) FindByMolecularFeature C9 H17 Cl3 N2 O9 S 2
C9 H19 N O3 S [ C9 H19 N O3 S, overall=23.63, db=0.00, mfg=47.26 ] C9 H19 N O3 S + 221.1088 3.8905 23.63 (244.0983, 5919.35)(222.1132, 5896.03)(223.1082, 1961.03)(239.1421, 2836.66) FindByMolecularFeature C9 H19 N O3 S 2
C9 H21 N O7 +1.622 [ C9 H21 N O7, overall=41.13, db=0.00, mfg=82.26 ] C9 H21 N O7 +1.622 + 255.1317 1.622 41.13 (256.139, 66362.41)(257.1438, 8114.59) FindByMolecularFeature C9 H21 N O7 2
C9 H3 Cl3 N3 O S2 [ C9 H3 Cl3 N3 O S2, overall=23.81, db=0.00, mfg=47.62 ] C9 H3 Cl3 N3 O S2 + 337.8797 0.8845 23.81 (360.8709, 5741.13)(676.7639, 10193.98) FindByMolecularFeature C9 H3 Cl3 N3 O S2 2
C9 H3 Cl3 O3 S5 [ C9 H3 Cl3 O3 S5, overall=23.56, db=0.00, mfg=47.11 ] C9 H3 Cl3 O3 S5 + 423.7741 0.8935 23.56 (406.7714, 11384.09)(424.7789, 3152.64) FindByMolecularFeature C9 H3 Cl3 O3 S5 2
C9 H3 Cl3 O6 S4 [ C9 H3 Cl3 O6 S4, overall=23.77, db=0.00, mfg=47.55 ] C9 H3 Cl3 O6 S4 + 439.7878 0.8895 23.77 (462.7772, 15750.89)(902.5568, 2930.17) FindByMolecularFeature C9 H3 Cl3 O6 S4 2
C9 H7 N5 +1.1255 [ C9 H7 N5, overall=23.77, db=0.00, mfg=47.54 ] C9 H7 N5 +1.1255 + 185.0702 1.1255 23.77 (168.0664, 6385.25)(186.0768, 2474.27)(203.1041, 4068.81) FindByMolecularFeature C9 H7 N5 2
C9 H8 N7 O [ C9 H8 N7 O, overall=30.07, db=0.00, mfg=60.13 ] C9 H8 N7 O + 230.0805 1.3989999 30.07 (231.0872, 7129.11)(232.0865, 1694.04)(248.116, 3881.44) FindByMolecularFeature C9 H8 N7 O 2
Caffeine +1.4095 Caffeine [ C8 H10 N4 O2, overall=46.84, db=46.84, CAS ID=58-08-2, KEGG ID=C07481, METLIN ID=1455, HMP ID=HMDB01847 ] 58-08-2 Caffeine +1.4095 + 194.0798 1.4095 46.84 C07481 (217.0692, 7107.91)(195.0813, 1710.17)(406.1871, 1804.69) FindByMolecularFeature C8 H10 N4 O2 2 HMDB01847
Calystegin B2 Calystegin B2 [ C7 H13 N O4, overall=46.64, db=46.64, CAS ID=127414-85-1, KEGG ID=C10851, METLIN ID=68629 ] 127414-85-1 Calystegin B2 + 175.085 3.1005 46.64 C10851 (158.0816, 4578.9)(198.0772, 2260.61)(176.0923, 2946.57) FindByMolecularFeature C7 H13 N O4 2
Cancentrine -3.2965 Cancentrine [ C36 H34 N2 O7, overall=77.38, db=77.38, CAS ID=29477-90-5, KEGG ID=C09370, METLIN ID=67638 ] 29477-90-5 Cancentrine -3.2965 - 666.2572 3.2965 77.38 C09370 (665.2499, 53443.88)(666.253, 13314.37)(667.2553, 5034.53)(668.2593, 626.35) FindByMolecularFeature C36 H34 N2 O7 2
Candletoxin A Candletoxin A [ C35 H44 O9, overall=63.46, db=63.46, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ] 64854-99-5 Candletoxin A + 608.2965 9.2525 63.46 C09068 (631.2869, 6966.45)(632.2904, 3076.15)(633.3024, 6651.71)(634.3052, 2201.49)(635.316, 4778.56)(636.321, 1797.34)(1239.5776, 4377.31)(1240.5835, 4473.87)(1241.593, 7205.58)(1242.5994, 5706.93)(1243.6062, 8885.97) FindByMolecularFeature C35 H44 O9 2
Candletoxin A +9.2455 Candletoxin A [ C35 H44 O9, overall=61.42, db=61.42, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ] 64854-99-5 Candletoxin A +9.2455 + 630.2803 9.2455 61.42 C09068 (631.2867, 3384.94)(632.2909, 1409.73)(633.3001, 1964.69) FindByMolecularFeature C35 H44 O9 2
Canthiumine Canthiumine [ C33 H36 N4 O4, overall=71.07, db=71.07, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine - 552.2746 7.1205 71.07 C10000 (551.2673, 3310.97)(552.2716, 983.76) FindByMolecularFeature C33 H36 N4 O4 2
Canthiumine +6.822 Canthiumine [ C33 H36 N4 O4, overall=82.33, db=82.33, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine +6.822 + 569.3025 6.822 82.33 C10000 (570.3097, 26617.94)(571.3132, 8676.74)(572.3118, 2887.51) FindByMolecularFeature C33 H36 N4 O4 2
Canthiumine +7.2945 Canthiumine [ C33 H36 N4 O4, overall=75.76, db=75.76, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine +7.2945 + 569.3028 7.2945 75.76 C10000 (570.31, 13414.49)(571.3134, 4136.95)(572.3147, 1807.7) FindByMolecularFeature C33 H36 N4 O4 2
Capillone Capillone [ C12 H12 O, overall=70.18, db=70.18, CAS ID=74743-50-3, KEGG ID=C16928, METLIN ID=71440 ] 74743-50-3 Capillone + 194.0703 1.0139999 70.18 C16928 (195.0776, 51000.0)(196.078, 8977.48) FindByMolecularFeature C12 H12 O 2
Capryloylglycine +1.3965 Capryloylglycine [ C10 H19 N O3, overall=68.99, db=68.99, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ] 14246-53-8 Capryloylglycine +1.3965 + 201.1369 1.3965 68.99 (224.1243, 22734.89)(225.1239, 8815.08)(226.1117, 15841.08)(202.1446, 52292.4)(203.1454, 9556.71) FindByMolecularFeature C10 H19 N O3 2 HMDB00832
Carbofuran Carbofuran [ C12 H15 N O3, overall=82.66, db=82.66, CAS ID=1563-66-2, KEGG ID=C14291, METLIN ID=44573 ] 1563-66-2 Carbofuran + 221.1059 3.1955 82.66 C14291 (222.1132, 13089.03)(223.1156, 2084.25) FindByMolecularFeature C12 H15 N O3 2
Carboxyprimaquine -6.1990004 Carboxyprimaquine [ C15 H18 N2 O3, overall=66.43, db=66.43, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine -6.1990004 - 320.1364 6.1990004 66.43 (319.1298, 2963.45)(320.1325, 916.96) FindByMolecularFeature C15 H18 N2 O3 2
Cardiogenol C Cardiogenol C [ C13 H16 N4 O2, overall=77.09, db=77.09, CAS ID=671225-39-1, METLIN ID=64802 ] 671225-39-1 Cardiogenol C + 260.1265 3.509 77.09 (243.1271, 1661.64)(261.1338, 5007.95)(262.1347, 884.62) FindByMolecularFeature C13 H16 N4 O2 2
Carolinianine +3.992 Carolinianine [ C16 H24 N2 O2, overall=70.86, db=70.86, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +3.992 + 298.1659 3.992 70.86 C09856 (299.1731, 7926.65)(300.1777, 2130.02) FindByMolecularFeature C16 H24 N2 O2 2
Carteolol +4.0994997 Carteolol [ C16 H24 N2 O3, overall=98.69, db=98.69, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +4.0994997 + 292.1791 4.0994997 98.69 C06874 (293.1863, 49939.71)(294.1894, 9520.93)(295.1883, 1532.01) FindByMolecularFeature C16 H24 N2 O3 2
Carteolol +5.2475 Carteolol [ C16 H24 N2 O3, overall=84.93, db=84.93, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +5.2475 + 292.1791 5.2475 84.93 C06874 (293.1863, 18527.21)(294.1893, 3741.09) FindByMolecularFeature C16 H24 N2 O3 2
Caryoptin Caryoptin [ C26 H36 O9, overall=44.23, db=44.23, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ] 50645-63-1 Caryoptin - 538.2437 7.7625 44.23 C09070 (537.2371, 2110.1)(538.2437, 761.05) FindByMolecularFeature C26 H36 O9 2
Caryoptin +5.3710003 Caryoptin [ C26 H36 O9, overall=68.34, db=68.34, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ] 50645-63-1 Caryoptin +5.3710003 + 492.2356 5.3710003 68.34 C09070 (515.224, 2307.61)(510.2698, 4330.02)(511.2717, 1640.73) FindByMolecularFeature C26 H36 O9 2
Castanospermine Castanospermine [ C8 H15 N O4, overall=35.16, db=35.16, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ] 79831-76-8 Castanospermine + 189.1011 1.6265 35.16 C02256 (401.1896, 2474.46)(190.1057, 6901.48) FindByMolecularFeature C8 H15 N O4 2
Catechin 7-O-beta-D-xyloside Catechin 7-O-beta-D-xyloside [ C20 H22 O10, overall=47.76, db=47.76, Lipid ID=LMPK12020046, METLIN ID=47262 ] Catechin 7-O-beta-D-xyloside - 422.118 5.5930004 47.76 (421.1103, 3380.81)(422.1153, 1047.29)(403.1012, 787.75) FindByMolecularFeature C20 H22 O10 2 LMPK12020046
Cavinine Cavinine [ C18 H21 N O6, overall=77.20, db=77.20, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ] 58189-38-1 Cavinine + 347.1375 6.082 77.2 C08524 (348.1447, 9525.39)(349.1503, 1977.23) FindByMolecularFeature C18 H21 N O6 2
CAY10485 CAY10485 [ C27 H27 N O7, overall=59.50, db=59.50, CAS ID=615264-62-5, METLIN ID=44934 ] 615264-62-5 CAY10485 - 523.1877 1.393 59.5 (522.1805, 4927.29)(523.1834, 1396.38)(524.1654, 1167.11) FindByMolecularFeature C27 H27 N O7 2
CAY10487 CAY10487 [ C13 H15 N O5, overall=80.48, db=80.48, CAS ID=778624-05-8, METLIN ID=44933 ] 778624-05-8 CAY10487 - 265.0947 4.1045 80.48 (264.0874, 5649.07)(265.0896, 1030.03) FindByMolecularFeature C13 H15 N O5 2
CAY10506 CAY10506 [ C20 H26 N2 O4 S3, overall=81.22, db=81.22, CAS ID=292615-75-9, METLIN ID=45162 ] 292615-75-9 CAY10506 - 454.1073 3.2625 81.22 (453.1, 10045.63)(454.1031, 2439.53)(455.1012, 1321.28) FindByMolecularFeature C20 H26 N2 O4 S3 2
CAY10568 CAY10568 [ C11 H17 N2 O, overall=43.21, db=43.21, CAS ID=22913-17-3, METLIN ID=64721 ] 22913-17-3 CAY10568 + 192.1271 3.979 43.21 (193.1345, 11511.08)(210.1602, 1929.24) FindByMolecularFeature C11 H17 N2 O 2
CAY10574 CAY10574 [ C9 H10 N6 O, overall=75.18, db=75.18, CAS ID=140651-18-9, METLIN ID=45317 ] 140651-18-9 CAY10574 - 264.0968 5.373 75.18 (527.1821, 836.61)(263.0897, 3427.38)(264.092, 712.02) FindByMolecularFeature C9 H10 N6 O 2
CAY10606 CAY10606 [ C22 H18 Cl N O3, overall=34.17, db=34.17, CAS ID=1159576-98-3, METLIN ID=45550 ] 1159576-98-3 CAY10606 + 396.1262 1.6 34.17 (397.1335, 13584.79)(398.1402, 3440.05) FindByMolecularFeature C22 H18 Cl N O3 2
CAY10606 +1.4035 CAY10606 [ C22 H18 Cl N O3, overall=27.84, db=27.84, CAS ID=1159576-98-3, METLIN ID=45550 ] 1159576-98-3 CAY10606 +1.4035 + 396.1262 1.4035 27.84 (397.1334, 11862.91)(398.143, 2792.69) FindByMolecularFeature C22 H18 Cl N O3 2
CAY10622 CAY10622 [ C25 H25 N5 O3, overall=74.65, db=74.65, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 - 443.1962 6.902 74.65 (442.1889, 42950.66)(443.1893, 14219.16)(444.1968, 7265.89) FindByMolecularFeature C25 H25 N5 O3 2
CAY10622 +5.2185 CAY10622 [ C25 H25 N5 O3, overall=77.90, db=77.90, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 +5.2185 + 460.2215 5.2185 77.9 (461.2287, 5493.0)(462.232, 1795.49) FindByMolecularFeature C25 H25 N5 O3 2
CAY10625 -6.2405 CAY10625 [ C25 H26 N4 O4, overall=79.26, db=79.26, CAS ID=137346-42-0, METLIN ID=45600 ] 137346-42-0 CAY10625 -6.2405 - 446.1955 6.2405 79.26 (445.1883, 2498.99)(446.1922, 596.84) FindByMolecularFeature C25 H26 N4 O4 2
Ceanothine B Ceanothine B [ C29 H36 N4 O4, overall=76.05, db=76.05, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ] 19471-43-3 Ceanothine B - 504.2733 7.1825 76.05 C10001 (503.2661, 2206.75)(504.2703, 797.06) FindByMolecularFeature C29 H36 N4 O4 2
Cephabacin F3 +6.6805 Cephabacin F3 [ C32 H51 N11 O13 S, overall=41.41, db=41.41, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 +6.6805 + 829.3336 6.6805 41.41 C15824 (830.3408, 4485.38)(831.3463, 2237.71) FindByMolecularFeature C32 H51 N11 O13 S 2
Cephabacin F3 +6.7469997 Cephabacin F3 [ C32 H51 N11 O13 S, overall=46.96, db=46.96, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 +6.7469997 + 829.3347 6.7469997 46.96 C15824 (830.3419, 5249.05)(831.3464, 2884.02) FindByMolecularFeature C32 H51 N11 O13 S 2
Cephabacin F3 +6.823 Cephabacin F3 [ C32 H51 N11 O13 S, overall=72.87, db=72.87, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 +6.823 + 829.3353 6.823 72.87 C15824 (830.3426, 6463.81)(831.3453, 3326.82)(832.3544, 1202.44) FindByMolecularFeature C32 H51 N11 O13 S 2
Cephabacin F3 -0.8915 Cephabacin F3 [ C32 H51 N11 O13 S, overall=27.61, db=27.61, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -0.8915 - 907.3696 0.8915 27.61 C15824 (906.3581, 2202.01)(888.3478, 3085.0) FindByMolecularFeature C32 H51 N11 O13 S 2
Cephabacin F3 -6.6495 Cephabacin F3 [ C32 H51 N11 O13 S, overall=44.49, db=44.49, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -6.6495 - 829.3346 6.6495 44.49 C15824 (828.3274, 3670.68)(829.3295, 1797.16) FindByMolecularFeature C32 H51 N11 O13 S 2
Cephabacin F3 -6.733 Cephabacin F3 [ C32 H51 N11 O13 S, overall=45.24, db=45.24, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -6.733 - 829.3346 6.733 45.24 C15824 (828.3274, 3302.02)(829.33, 1678.08) FindByMolecularFeature C32 H51 N11 O13 S 2
Cephabacin F3 -6.8105 Cephabacin F3 [ C32 H51 N11 O13 S, overall=62.20, db=62.20, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -6.8105 - 829.335 6.8105 62.2 C15824 (828.3266, 3299.84)(829.3303, 1681.55)(830.3298, 978.45) FindByMolecularFeature C32 H51 N11 O13 S 2
Cer(d18:2/20:0) Cer(d18:2/20:0) [ C38 H73 N O3, overall=44.90, db=44.90, Lipid ID=LMSP02010026, METLIN ID=83725 ] Cer(d18:2/20:0) - 591.5538 0.892 44.9 (590.5514, 10396.54)(591.5703, 2954.99) FindByMolecularFeature C38 H73 N O3 2 LMSP02010026
Cerasin Cerasin [ C18 H18 O6, overall=80.62, db=80.62, Lipid ID=LMPK12120284, METLIN ID=52087 ] Cerasin - 330.1092 5.978 80.62 (329.1019, 12830.12)(330.1057, 2660.31)(389.1222, 1280.99) FindByMolecularFeature C18 H18 O6 2 LMPK12120284
Chlordecone -0.8825 Chlordecone [ C10 Cl10 O, overall=45.08, db=45.08, CAS ID=143-50-0, KEGG ID=C01792, METLIN ID=65653 ] 143-50-0 Chlordecone -0.8825 - 545.7034 0.8825 45.08 C01792 (544.6984, 3798.18)(526.684, 3338.84) FindByMolecularFeature C10 Cl10 O 2
Chlorhexidine -3.4520001 Chlorhexidine [ C22 H30 Cl2 N10, overall=61.20, db=61.20, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ] 55-56-1 Chlorhexidine -3.4520001 - 504.2037 3.4520001 61.2 C06902 (503.1964, 7490.4)(504.1995, 1377.13)(505.2026, 557.56) FindByMolecularFeature C22 H30 Cl2 N10 2
Chlormadinone acetate -10.1145 Chlormadinone acetate [ C23 H29 Cl O4, overall=81.19, db=81.19, CAS ID=302-22-7, KEGG ID=C12729, METLIN ID=69476 ] 302-22-7 Chlormadinone acetate -10.1145 - 450.1796 10.1145 81.19 C12729 (449.1723, 5409.73)(450.1761, 1611.02)(451.1708, 2223.64) FindByMolecularFeature C23 H29 Cl O4 2
Cholic acid glucuronide +6.2195 Cholic acid glucuronide [ C30 H48 O11, overall=39.02, db=39.02, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +6.2195 + 606.3039 6.2195 39.02 (607.3112, 5121.16)(608.3156, 2462.76)(609.3261, 1925.8) FindByMolecularFeature C30 H48 O11 2 LMST05010044
Cholic acid glucuronide +7.535 Cholic acid glucuronide [ C30 H48 O11, overall=55.81, db=55.81, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +7.535 + 606.3042 7.535 55.81 (607.3114, 4822.87)(608.3151, 2131.92) FindByMolecularFeature C30 H48 O11 2 LMST05010044
Choline sulfate Choline sulfate [ C5 H14 N O4 S, overall=61.83, db=61.83, CAS ID=4858-96-2, KEGG ID=C00919, METLIN ID=63302 ] 4858-96-2 Choline sulfate + 183.0556 1.1159999 61.83 C00919 (184.0628, 12476.61)(185.0644, 1664.45)(201.09, 1246.08)(384.1492, 2393.61) FindByMolecularFeature C5 H14 N O4 S 2
Cimetidine Cimetidine [ C10 H16 N6 S, overall=49.71, db=49.71, CAS ID=51481-61-9, KEGG ID=D00295, METLIN ID=1755 ] 51481-61-9 Cimetidine + 269.1486 3.0939999 49.71 D00295 (292.1393, 1120.27)(270.1527, 4314.41)(271.145, 1778.37) FindByMolecularFeature C10 H16 N6 S 2
Cimifugin Cimifugin [ C16 H18 O6, overall=70.38, db=70.38, CAS ID=37921-38-3, KEGG ID=C09000, METLIN ID=67340 ] 37921-38-3 Cimifugin - 306.1132 4.8955 70.38 C09000 (305.1059, 12253.11)(306.1089, 1890.13)(307.1075, 870.23) FindByMolecularFeature C16 H18 O6 2
Cinncassiol C3 Cinncassiol C3 [ C20 H30 O7, overall=77.51, db=77.51, KEGG ID=C17641, METLIN ID=71837 ] Cinncassiol C3 - 382.1977 7.4355 77.51 C17641 (381.1904, 9282.09)(382.1945, 2193.46) FindByMolecularFeature C20 H30 O7 2
Cinncassiol E Cinncassiol E [ C20 H30 O8, overall=93.67, db=93.67, KEGG ID=C17659, METLIN ID=71845 ] Cinncassiol E - 398.1927 4.6005 93.67 C17659 (397.1854, 28682.33)(398.1888, 7076.51)(399.1916, 1057.85) FindByMolecularFeature C20 H30 O8 2
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +1.1255 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=72.45, db=72.45, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +1.1255 + 219.1116 1.1255 72.45 C11456 (202.1082, 26208.42)(203.1064, 3840.41)(220.1188, 8881.28)(221.121, 1483.55) FindByMolecularFeature C9 H12 O4 2
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.1765003 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=66.39, db=66.39, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.1765003 - 184.0733 4.1765003 66.39 C11456 (183.0659, 4076.33)(184.0702, 840.2)(229.0718, 989.39) FindByMolecularFeature C9 H12 O4 2
cis-ACCP +1.161 cis-ACCP [ C7 H15 N2 O4 P, overall=46.65, db=46.65, CAS ID=777075-44-2, METLIN ID=45355 ] 777075-44-2 cis-ACCP +1.161 + 222.0767 1.161 46.65 (245.0657, 3932.22)(240.111, 2573.02) FindByMolecularFeature C7 H15 N2 O4 P 2
Citrus Red No.2 Citrus Red No.2 [ C18 H16 N2 O3, overall=58.98, db=58.98, CAS ID=6358-53-8, KEGG ID=C19214, METLIN ID=72938 ] 6358-53-8 Citrus Red No.2 + 330.0947 1.379 58.98 C19214 (331.1019, 11713.33)(332.1103, 2497.28) FindByMolecularFeature C18 H16 N2 O3 2
Clobetasol propionate Clobetasol propionate [ C25 H32 Cl F O5, overall=75.29, db=75.29, CAS ID=25122-46-7, METLIN ID=1867 ] 25122-46-7 Clobetasol propionate - 526.215 3.0384998 75.29 (525.2077, 3335.44)(526.2105, 947.64)(527.2039, 1605.33) FindByMolecularFeature C25 H32 Cl F O5 2
Clofazimine Clofazimine [ C27 H22 Cl2 N4, overall=94.88, db=94.88, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ] 2030-63-9 Clofazimine - 532.1433 7.4645004 94.88 C06915 (531.136, 6364.04)(532.1383, 1799.49)(533.1339, 4350.58)(534.1372, 1225.77)(535.1339, 574.42) FindByMolecularFeature C27 H22 Cl2 N4 2
Clofazimine -8.395 Clofazimine [ C27 H22 Cl2 N4, overall=92.55, db=92.55, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ] 2030-63-9 Clofazimine -8.395 - 532.143 8.395 92.55 C06915 (531.1357, 7785.46)(532.1372, 2391.07)(533.1337, 4640.02)(534.136, 1085.74)(535.1323, 789.93) FindByMolecularFeature C27 H22 Cl2 N4 2
CMP-N-acetylneuraminic acid -3.3475 CMP-N-acetylneuraminic acid [ C20 H31 N4 O16 P, overall=52.43, db=52.43, CAS ID=3063-71-6, KEGG ID=C00128, METLIN ID=434, HMP ID=HMDB01176 ] 3063-71-6 CMP-N-acetylneuraminic acid -3.3475 - 674.1707 3.3475 52.43 C00128 (673.1634, 2341.18)(674.1672, 1013.18) FindByMolecularFeature C20 H31 N4 O16 P 2 HMDB01176
Colchicine Colchicine [ C22 H25 N O6, overall=64.39, db=64.39, CAS ID=64-86-8, KEGG ID=C07592, METLIN ID=1911 ] 64-86-8 Colchicine - 399.1712 6.5080004 64.39 C07592 (398.1639, 5577.66)(399.1673, 1303.12) FindByMolecularFeature C22 H25 N O6 2
Convolvine Convolvine [ C16 H21 N O4, overall=79.68, db=79.68, CAS ID=537-30-4, KEGG ID=C10856, METLIN ID=68634 ] 537-30-4 Convolvine - 291.1463 5.474 79.68 C10856 (290.1391, 7924.7)(291.1419, 1743.94) FindByMolecularFeature C16 H21 N O4 2
Costunolide Costunolide [ C15 H20 O2, overall=76.90, db=76.90, CAS ID=553-21-9, KEGG ID=C09382, METLIN ID=67649 ] 553-21-9 Costunolide + 254.1283 3.433 76.9 C09382 (255.1356, 11885.59)(256.1354, 2109.97) FindByMolecularFeature C15 H20 O2 2
Coumatetralyl Coumatetralyl [ C19 H16 O3, overall=69.12, db=69.12, CAS ID=5836-29-3, KEGG ID=C16806, METLIN ID=71356 ] 5836-29-3 Coumatetralyl + 292.1095 3.168 69.12 C16806 (293.1175, 5446.15)(294.1214, 1720.7)(310.1428, 4785.2)(311.15, 1788.51)(312.1484, 768.84) FindByMolecularFeature C19 H16 O3 2
Coumatetralyl +4.1685 Coumatetralyl [ C19 H16 O3, overall=18.65, db=18.65, CAS ID=5836-29-3, KEGG ID=C16806, METLIN ID=71356 ] 5836-29-3 Coumatetralyl +4.1685 + 292.1074 4.1685 18.65 C16806 (315.0969, 2218.61)(293.1137, 4361.77) FindByMolecularFeature C19 H16 O3 2
Coumermic acid Coumermic acid [ C27 H21 N3 O10, overall=31.64, db=31.64, CAS ID=, KEGG ID=C12479, METLIN ID=64582 ] Coumermic acid + 569.1004 6.6260004 31.64 C12479 (570.1077, 17370.92)(571.1081, 1367.21) FindByMolecularFeature C27 H21 N3 O10 2
Crenatine A Crenatine A [ C34 H40 N4 O4, overall=70.45, db=70.45, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A - 568.3047 6.8125 70.45 C10002 (567.2979, 3891.4)(568.3017, 1571.95)(569.3074, 1031.48) FindByMolecularFeature C34 H40 N4 O4 2
Crenatine A -6.9795 Crenatine A [ C34 H40 N4 O4, overall=74.56, db=74.56, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A -6.9795 - 568.3053 6.9795 74.56 C10002 (567.2981, 3201.13)(568.3017, 956.55)(569.3012, 605.38) FindByMolecularFeature C34 H40 N4 O4 2
Crenatine A -7.627 Crenatine A [ C34 H40 N4 O4, overall=82.91, db=82.91, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A -7.627 - 568.3051 7.627 82.91 C10002 (567.2978, 7916.7)(568.3011, 2252.71)(569.3039, 1029.25) FindByMolecularFeature C34 H40 N4 O4 2
Crotanecine +1.003 Crotanecine [ C8 H13 N O3, overall=46.84, db=46.84, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ] 5096-50-4 Crotanecine +1.003 + 149.1068 1.003 46.84 C10284 (172.0972, 5763.7)(150.1123, 3498.45) FindByMolecularFeature C8 H13 N O3 2
Cucurbitacin S Cucurbitacin S [ C30 H42 O6, overall=49.30, db=49.30, Lipid ID=LMST01010116, KEGG ID=C08806, METLIN ID=41679 ] Cucurbitacin S + 489.7865 12.379999 49.3 C08806 (507.8197, 2500.45)(997.606, 4147.33)(998.6094, 1479.76) FindByMolecularFeature C30 H42 O6 2 LMST01010116
Cumene Cumene [ C9 H12, overall=71.64, db=71.64, CAS ID=98-82-8, KEGG ID=C14396, METLIN ID=70027 ] 98-82-8 Cumene + 142.0735 1.1175001 71.64 C14396 (143.0816, 20276.74)(144.0909, 2505.35) FindByMolecularFeature C9 H12 2
Cyanotriphenylborate Cyanotriphenylborate [ C19 H15 B N, overall=63.54, db=63.54, CAS ID=14568-16-2, KEGG ID=C13721, METLIN ID=69659 ] 14568-16-2 Cyanotriphenylborate + 266.1267 5.389 63.54 C13721 (289.1178, 3799.74)(267.1327, 3909.76)(268.1294, 1794.27)(269.1371, 1463.16) FindByMolecularFeature C19 H15 B N 2
Cyanotriphenylborate +1.6265 Cyanotriphenylborate [ C19 H15 B N, overall=48.85, db=48.85, CAS ID=14568-16-2, KEGG ID=C13721, METLIN ID=69659 ] 14568-16-2 Cyanotriphenylborate +1.6265 + 266.127 1.6265 48.85 C13721 (267.1341, 5209.61)(268.1276, 2470.53)(284.1651, 2038.34) FindByMolecularFeature C19 H15 B N 2
Cycleanine +7.947 Cycleanine [ C38 H42 N2 O6, overall=73.71, db=73.71, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine +7.947 + 622.3002 7.947 73.71 C17387 (645.2899, 4813.52)(646.2945, 1762.97)(623.3074, 27224.62)(624.3102, 10878.59)(625.3133, 1482.55) FindByMolecularFeature C38 H42 N2 O6 2
Cycleanine +8.1725 Cycleanine [ C38 H42 N2 O6, overall=71.43, db=71.43, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine +8.1725 + 622.3001 8.1725 71.43 C17387 (645.2907, 2514.84)(623.3072, 16826.57)(624.3096, 6249.33)(625.3173, 1107.39) FindByMolecularFeature C38 H42 N2 O6 2
Cycloheximide Cycloheximide [ C15 H23 N O4, overall=65.89, db=65.89, CAS ID=66-81-9, KEGG ID=C06685, METLIN ID=66493 ] 66-81-9 Cycloheximide + 281.162 3.7354999 65.89 C06685 (282.1694, 7702.5)(283.1719, 2169.53)(299.1954, 1662.6) FindByMolecularFeature C15 H23 N O4 2
cyclohexylammonium +3.5630002 cyclohexylammonium [ C6 H13 N, overall=74.07, db=74.07, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ] 108-91-8 cyclohexylammonium +3.5630002 + 99.1054 3.5630002 74.07 C00571 (122.0961, 1254.95)(100.1127, 11508.58)(101.1146, 1439.09) FindByMolecularFeature C6 H13 N 2
Cycluron +1.806 Cycluron [ C11 H22 N2 O, overall=84.83, db=84.83, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ] 2163-69-1 Cycluron +1.806 + 215.2006 1.806 84.83 C19109 (216.2078, 49613.14)(217.2107, 6810.66) FindByMolecularFeature C11 H22 N2 O 2
Cyflufenamid Cyflufenamid [ C20 H17 F5 N2 O2, overall=81.41, db=81.41, KEGG ID=C18516, METLIN ID=72322 ] Cyflufenamid - 458.1257 1.3895 81.41 C18516 (457.1184, 3761.06)(458.121, 921.95) FindByMolecularFeature C20 H17 F5 N2 O2 2
Cymather aldehyde methyl ester Cymather aldehyde methyl ester [ C12 H18 O3, overall=71.55, db=71.55, METLIN ID=65405 ] Cymather aldehyde methyl ester + 210.1262 4.992 71.55 (211.1338, 8157.12)(212.1352, 1577.82)(228.1573, 1657.65) FindByMolecularFeature C12 H18 O3 2
Cymather aldehyde methyl ester +5.3450003 Cymather aldehyde methyl ester [ C12 H18 O3, overall=64.83, db=64.83, METLIN ID=65405 ] Cymather aldehyde methyl ester +5.3450003 + 210.1267 5.3450003 64.83 (193.1232, 4971.88)(211.134, 16841.65)(212.1344, 3568.17) FindByMolecularFeature C12 H18 O3 2
Cymoxanil -3.231 Cymoxanil [ C7 H10 N4 O3, overall=69.96, db=69.96, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil -3.231 - 198.0751 3.231 69.96 C18498 (197.0678, 3268.17)(198.0725, 520.54) FindByMolecularFeature C7 H10 N4 O3 2
Cys Lys His Cys Lys His [ C15 H26 N6 O4 S, overall=46.94, db=46.94, METLIN ID=22280 ] Cys Lys His + 386.1749 1.4015 46.94 (387.1814, 3255.33)(404.2099, 1728.28) FindByMolecularFeature C15 H26 N6 O4 S 2
Cys Pro +3.4285002 Cys Pro [ C8 H14 N2 O3 S, overall=31.90, db=31.90, METLIN ID=24023 ] Cys Pro +3.4285002 + 213.1099 3.4285002 31.9 (236.1043, 6293.89)(214.119, 2942.08)(231.1433, 5770.09)(232.1536, 1635.19) FindByMolecularFeature C8 H14 N2 O3 S 2
Cys Thr His Cys Thr His [ C13 H21 N5 O5 S, overall=90.85, db=90.85, METLIN ID=22138 ] Cys Thr His - 405.1304 3.815 90.85 (404.1232, 15034.9)(405.1252, 3251.37)(406.1238, 1112.37) FindByMolecularFeature C13 H21 N5 O5 S 2
Cytosine Cytosine [ C4 H5 N3 O, overall=47.49, db=47.49, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ] 71-30-7 Cytosine + 111.0433 1.019 47.49 C00380 (134.0332, 5218.68)(112.0504, 18018.2) FindByMolecularFeature C4 H5 N3 O 2 HMDB00630
Darlingine +3.074 Darlingine [ C13 H17 N O2, overall=78.58, db=78.58, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ] 58471-10-6 Darlingine +3.074 + 241.1068 3.074 78.58 C10857 (242.1141, 31823.02)(243.1198, 4726.37) FindByMolecularFeature C13 H17 N O2 2
D-Aspartic acid +1.1485 D-Aspartic acid [ C4 H7 N O4, overall=47.62, db=47.62, CAS ID=1783-96-6, KEGG ID=C00402, METLIN ID=63097 ] 1783-96-6 D-Aspartic acid +1.1485 + 133.0372 1.1485 47.62 C00402 (156.0257, 1635.47)(134.0448, 5749.63) FindByMolecularFeature C4 H7 N O4 2
Dauricine +6.7705 Dauricine [ C38 H44 N2 O6, overall=44.12, db=44.12, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ] 524-17-4 Dauricine +6.7705 + 624.3152 6.7705 44.12 C09419 (625.3224, 3957.02)(626.323, 1684.45)(627.3366, 1847.79) FindByMolecularFeature C38 H44 N2 O6 2
Deacetyldiltiazem Deacetyldiltiazem [ C20 H24 N2 O3 S, overall=76.05, db=76.05, CAS ID=42399-40-6, METLIN ID=2271, HMP ID=HMDB02873 ] 42399-40-6 Deacetyldiltiazem + 389.1762 1.401 76.05 (390.1835, 19134.04)(391.1871, 4999.52)(392.1873, 3685.23) FindByMolecularFeature C20 H24 N2 O3 S 2 HMDB02873
Deacetylisoipecoside Deacetylisoipecoside [ C25 H33 N O11, overall=46.23, db=46.23, CAS ID=, KEGG ID=C07304, METLIN ID=64419 ] Deacetylisoipecoside + 545.1829 5.3575 46.23 C07304 (546.1902, 7347.37)(547.1937, 2575.18) FindByMolecularFeature C25 H33 N O11 2
Deazaflavin Deazaflavin [ C11 H7 N3 O2, overall=41.81, db=41.81, KEGG ID=C01800, METLIN ID=65655 ] Deazaflavin + 230.0811 1.633 41.81 C01800 (231.0865, 3219.87)(248.1148, 2455.83) FindByMolecularFeature C11 H7 N3 O2 2
Debromoaplysiatoxin Debromoaplysiatoxin [ C32 H48 O10, overall=56.45, db=56.45, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin + 614.3033 6.948 56.45 C05148 (615.3106, 15166.32)(616.3165, 6265.57) FindByMolecularFeature C32 H48 O10 2
Debromoaplysiatoxin -11.81 Debromoaplysiatoxin [ C32 H48 O10, overall=68.76, db=68.76, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -11.81 - 592.3241 11.81 68.76 C05148 (591.3168, 3615.04)(592.3191, 1452.17) FindByMolecularFeature C32 H48 O10 2
Debromohymenialdisine Debromohymenialdisine [ C11 H11 N5 O2, overall=47.11, db=47.11, KEGG ID=C19897, METLIN ID=73418 ] Debromohymenialdisine + 114.0326 1.6625 47.11 C19897 (132.0677, 1914.8)(246.0989, 2099.49) FindByMolecularFeature C11 H11 N5 O2 2
Debromohymenialdisine -1.6155 Debromohymenialdisine [ C11 H11 N5 O2, overall=33.76, db=33.76, KEGG ID=C19897, METLIN ID=73418 ] Debromohymenialdisine -1.6155 - 245.0894 1.6155 33.76 C19897 (549.1914, 1374.68)(244.0822, 2331.25)(290.0875, 4705.24) FindByMolecularFeature C11 H11 N5 O2 2
Decanoyl m-Nitroaniline Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=63.40, db=63.40, CAS ID=72298-61-4, METLIN ID=64925 ] 72298-61-4 Decanoyl m-Nitroaniline + 292.1797 7.2985 63.4 (315.1705, 2392.09)(293.1862, 7089.45)(294.19, 2359.61) FindByMolecularFeature C16 H24 N2 O3 2
Decoside -7.8605003 Decoside [ C30 H42 O9, overall=50.85, db=50.85, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -7.8605003 - 592.292 7.8605003 50.85 C08860 (591.2837, 1858.37)(592.2862, 1118.42) FindByMolecularFeature C30 H42 O9 2
Decoside -7.888 Decoside [ C30 H42 O9, overall=69.87, db=69.87, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -7.888 - 606.3032 7.888 69.87 C08860 (605.2959, 7114.16)(606.2988, 2773.76) FindByMolecularFeature C30 H42 O9 2
Dehydroabietamide Dehydroabietamide [ C20 H29 N O, overall=73.18, db=73.18, CAS ID=, METLIN ID=44500 ] Dehydroabietamide + 321.2054 4.264 73.18 (322.2126, 17521.34)(323.2144, 3685.88) FindByMolecularFeature C20 H29 N O 2
Dehydrofalcarinone +4.764 Dehydrofalcarinone [ C17 H20 O, overall=77.04, db=77.04, CAS ID=4117-05-9, KEGG ID=C08445, METLIN ID=66981 ] 5/9/4117 Dehydrofalcarinone +4.764 + 262.1324 4.764 77.04 C08445 (263.1397, 10446.72)(264.1436, 2513.49) FindByMolecularFeature C17 H20 O 2
Demethylcitalopram Demethylcitalopram [ C19 H19 F N2 O, overall=98.94, db=98.94, CAS ID=62498-67-3, KEGG ID=C16608, METLIN ID=1782 ] 62498-67-3 Demethylcitalopram + 310.1484 7.2475004 98.94 C16608 (311.1557, 90722.41)(312.1591, 19396.01)(313.1622, 3404.52) FindByMolecularFeature C19 H19 F N2 O 2
Deoxygedunol Acetate Deoxygedunol Acetate [ C30 H38 O7, overall=72.56, db=72.56, CAS ID=, METLIN ID=43710 ] Deoxygedunol Acetate - 510.2629 8.3525 72.56 (509.2556, 4358.83)(510.2603, 1444.5)(511.2623, 913.62) FindByMolecularFeature C30 H38 O7 2
Deoxygomisin A Deoxygomisin A [ C23 H28 O6, overall=71.77, db=71.77, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ] 82467-52-5 Deoxygomisin A - 400.1905 5.792 71.77 C10555 (399.1833, 3805.04)(400.1788, 1033.85) FindByMolecularFeature C23 H28 O6 2
Deoxygomisin A -6.42 Deoxygomisin A [ C23 H28 O6, overall=64.32, db=64.32, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ] 82467-52-5 Deoxygomisin A -6.42 - 400.1904 6.42 64.32 C10555 (399.1831, 4300.42)(400.1857, 767.63)(401.183, 679.62) FindByMolecularFeature C23 H28 O6 2
Deoxygomisin A -7.4995003 Deoxygomisin A [ C23 H28 O6, overall=58.16, db=58.16, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ] 82467-52-5 Deoxygomisin A -7.4995003 - 400.1907 7.4995003 58.16 C10555 (399.1834, 6185.07)(400.187, 1039.72)(401.1929, 871.01) FindByMolecularFeature C23 H28 O6 2
Deoxyguanidinoproclavaminic acid -1.128 Deoxyguanidinoproclavaminic acid [ C9 H16 N4 O3, overall=86.66, db=86.66, CAS ID=, KEGG ID=C06656, METLIN ID=64561 ] Deoxyguanidinoproclavaminic acid -1.128 - 228.1219 1.128 86.66 C06656 (227.1147, 16190.07)(228.1176, 1647.55)(287.1352, 783.41) FindByMolecularFeature C9 H16 N4 O3 2
Deoxymiroestrol +11.6095 Deoxymiroestrol [ C20 H22 O5, overall=63.66, db=63.66, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol +11.6095 + 364.1289 11.6095 63.66 C18164 (365.1362, 4918.08)(366.1397, 1860.51) FindByMolecularFeature C20 H22 O5 2
Depdecin Depdecin [ C11 H16 O5, overall=76.23, db=76.23, Lipid ID=LMFA05000013, METLIN ID=36470 ] Depdecin + 228.1 4.0550003 76.23 (211.0963, 1228.58)(251.0906, 4008.69)(229.1073, 36971.65)(230.1106, 7020.88) FindByMolecularFeature C11 H16 O5 2 LMFA05000013
Descarboethoxyloratadine +5.211 Descarboethoxyloratadine [ C19 H19 Cl N2, overall=50.85, db=50.85, CAS ID=100643-71-8, METLIN ID=1022 ] 100643-71-8 Descarboethoxyloratadine +5.211 + 327.1506 5.211 50.85 (328.1579, 7062.28)(329.1594, 2718.34)(330.1665, 2121.01) FindByMolecularFeature C19 H19 Cl N2 2
Desethyl-N-acetylprocainamide Desethyl-N-acetylprocainamide [ C13 H19 N3 O2, overall=76.50, db=76.50, CAS ID=72040-49-4, METLIN ID=2103 ] 72040-49-4 Desethyl-N-acetylprocainamide + 249.1479 1.1275 76.5 (250.1552, 8742.56)(251.1562, 1778.79) FindByMolecularFeature C13 H19 N3 O2 2
Desmetryn +1.628 Desmetryn [ C8 H15 N5 S, overall=36.36, db=36.36, CAS ID=1014-69-3, KEGG ID=C19100, METLIN ID=72842 ] 1014-69-3 Desmetryn +1.628 + 213.1071 1.628 36.36 C19100 (236.0999, 1351.43)(214.1151, 4661.33)(231.1403, 5353.15) FindByMolecularFeature C8 H15 N5 S 2
Dexfenfluramine Dexfenfluramine [ C12 H16 F3 N, overall=61.85, db=61.85, CAS ID=3239-44-9, METLIN ID=1956 ] 3239-44-9 Dexfenfluramine + 253.1071 1.175 61.85 (254.1144, 6913.14)(255.11, 2817.31)(256.1206, 2995.97) FindByMolecularFeature C12 H16 F3 N 2
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.606501 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=56.97, db=56.97, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ] DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +13.606501 + 724.6031 13.606501 56.97 (747.5929, 13167.45)(748.5957, 5480.98)(742.6345, 4400.41) FindByMolecularFeature C47 H80 O5 2 LMGL02010293
DG(24:1(15Z)/20:0/0:0) DG(24:1(15Z)/20:0/0:0) [ C47 H90 O5, overall=50.81, db=50.81, METLIN ID=59292, HMP ID=HMDB07832 ] DG(24:1(15Z)/20:0/0:0) + 751.7085 0.8995 50.81 (752.7162, 6325.6)(753.7366, 1368.44)(754.7072, 5443.8) FindByMolecularFeature C47 H90 O5 2 HMDB07832
D-Glucosyldihydrosphingosine D-Glucosyldihydrosphingosine [ C24 H49 N O7, overall=77.85, db=77.85, KEGG ID=C03858, METLIN ID=66066 ] D-Glucosyldihydrosphingosine + 463.3503 12.932 77.85 C03858 (464.3576, 5726.26)(465.36, 1664.4) FindByMolecularFeature C24 H49 N O7 2
Diacetyl -1.388 Diacetyl [ C4 H6 O2, overall=23.22, db=23.22, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ] 431-03-8 Diacetyl -1.388 - 86.037 1.388 23.22 C00741 (217.0721, 3145.69)(218.0663, 1234.14)(85.03, 1651.44) FindByMolecularFeature C4 H6 O2 2 HMDB03407
DIBOA DIBOA [ C8 H7 N O4, overall=77.97, db=77.97, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ] 17359-54-5 DIBOA - 181.0362 3.815 77.97 C15770 (180.0289, 14506.17)(181.0322, 1058.3) FindByMolecularFeature C8 H7 N O4 2
DIBOA +0.925 DIBOA [ C8 H7 N O4, overall=46.72, db=46.72, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ] 17359-54-5 DIBOA +0.925 + 159.0551 0.925 46.72 C15770 (182.0452, 3992.6)(160.0612, 3854.17) FindByMolecularFeature C8 H7 N O4 2
Dibutyl phthalate Dibutyl phthalate [ C16 H22 O4, overall=71.47, db=71.47, CAS ID=84-74-2, KEGG ID=C14214, METLIN ID=69881 ] 84-74-2 Dibutyl phthalate + 300.1345 1.1435001 71.47 C14214 (301.1418, 12409.13)(302.1434, 3107.37) FindByMolecularFeature C16 H22 O4 2
Dibutyl succinate +1.612 Dibutyl succinate [ C12 H22 O4, overall=42.88, db=42.88, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate +1.612 + 252.1365 1.612 42.88 C19143 (275.1281, 1553.53)(253.1408, 4523.57)(254.1388, 1412.46) FindByMolecularFeature C12 H22 O4 2
Dibutyl succinate +8.201 Dibutyl succinate [ C12 H22 O4, overall=64.76, db=64.76, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate +8.201 + 230.1527 8.201 64.76 C19143 (253.1418, 7955.23)(254.1471, 1695.94)(231.1604, 3512.8) FindByMolecularFeature C12 H22 O4 2
Dibutyl succinate -5.2425003 Dibutyl succinate [ C12 H22 O4, overall=86.69, db=86.69, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate -5.2425003 - 230.1514 5.2425003 86.69 C19143 (229.1445, 7651.37)(230.1478, 923.92) FindByMolecularFeature C12 H22 O4 2
Dibutyl succinate -5.2720003 Dibutyl succinate [ C12 H22 O4, overall=80.59, db=80.59, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate -5.2720003 - 230.1517 5.2720003 80.59 C19143 (229.1444, 6691.9)(230.1471, 1189.41) FindByMolecularFeature C12 H22 O4 2
Dicamba +0.8355 Dicamba [ C8 H6 Cl2 O3, overall=51.01, db=51.01, CAS ID=1918-00-9, KEGG ID=C18597, METLIN ID=44584 ] 1918-00-9 Dicamba +0.8355 + 255.0087 0.8355 51.01 C18597 (238.0055, 35974.05)(239.0068, 12490.87)(240.0033, 13752.28)(256.0156, 4223.55) FindByMolecularFeature C8 H6 Cl2 O3 2
Didanosine Didanosine [ C10 H12 N4 O3, overall=47.06, db=47.06, CAS ID=69655-05-6, KEGG ID=C06953, METLIN ID=1998 ] 69655-05-6 Didanosine + 236.0903 2.0205002 47.06 C06953 (259.0798, 6228.5)(254.1236, 4620.37) FindByMolecularFeature C10 H12 N4 O3 2
Di-demethylcitalopram Di-demethylcitalopram [ C18 H17 F N2 O, overall=91.59, db=91.59, CAS ID=62498-69-5, KEGG ID=C16609, METLIN ID=1783 ] 62498-69-5 Di-demethylcitalopram + 296.1328 7.102 91.59 C16609 (297.1402, 22239.64)(298.1439, 3708.55)(299.1459, 1210.7) FindByMolecularFeature C18 H17 F N2 O 2
Diethatyl-ethyl Diethatyl-ethyl [ C16 H22 Cl N O3, overall=87.74, db=87.74, CAS ID=38727-55-8, KEGG ID=C19051, METLIN ID=72800 ] 38727-55-8 Diethatyl-ethyl - 311.1277 7.3975 87.74 C19051 (310.1205, 5855.13)(311.125, 926.39)(312.1185, 2067.25) FindByMolecularFeature C16 H22 Cl N O3 2
Diethyl Oxalpropionate -3.4299998 Diethyl Oxalpropionate [ C9 H14 O5, overall=82.27, db=82.27, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -3.4299998 - 202.0838 3.4299998 82.27 C04067 (201.0765, 17866.87)(202.0796, 2434.89) FindByMolecularFeature C9 H14 O5 2
Diethyl Oxalpropionate -3.8175 Diethyl Oxalpropionate [ C9 H14 O5, overall=99.39, db=99.39, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -3.8175 - 202.0839 3.8175 99.39 C04067 (201.0766, 99891.57)(202.0801, 11048.57)(203.082, 1571.36) FindByMolecularFeature C9 H14 O5 2
Diethyl sulfate Diethyl sulfate [ C4 H10 O4 S, overall=44.09, db=44.09, CAS ID=64-67-5, KEGG ID=C14706, METLIN ID=70277 ] 64-67-5 Diethyl sulfate + 154.0305 1.2739999 44.09 C14706 (177.0205, 3373.76)(172.0646, 3654.56) FindByMolecularFeature C4 H10 O4 S 2
Diflubenzuron Diflubenzuron [ C14 H9 Cl F2 N2 O2, overall=46.83, db=46.83, CAS ID=35367-38-5, KEGG ID=C14427, METLIN ID=70053 ] 35367-38-5 Diflubenzuron - 310.029 3.263 46.83 C14427 (309.0213, 1390.97)(369.0427, 975.09)(355.0272, 22886.17)(356.03, 3415.66)(357.0287, 1668.77) FindByMolecularFeature C14 H9 Cl F2 N2 O2 2
Diflunisal Diflunisal [ C13 H8 F2 O3, overall=50.18, db=50.18, CAS ID=22494-42-4, KEGG ID=C01691, METLIN ID=2029 ] 22494-42-4 Diflunisal + 272.0252 6.461 50.18 C01691 (273.0324, 10406.35)(274.0344, 2016.43)(275.0334, 2104.62) FindByMolecularFeature C13 H8 F2 O3 2
Dihydroaceanthrylene Dihydroaceanthrylene [ C16 H12, overall=84.62, db=84.62, CAS ID=641-48-5, KEGG ID=C19401, METLIN ID=73104 ] 641-48-5 Dihydroaceanthrylene + 226.0753 4.8845 84.62 C19401 (227.0826, 40990.82)(228.0858, 6144.38) FindByMolecularFeature C16 H12 2
Dihydroartemisinin Dihydroartemisinin [ C15 H24 O5, overall=84.79, db=84.79, CAS ID=71939-50-9, METLIN ID=1119 ] 71939-50-9 Dihydroartemisinin - 284.1619 5.533 84.79 (283.1547, 13049.41)(284.1577, 2284.15)(329.1584, 755.81) FindByMolecularFeature C15 H24 O5 2
Dihydrocelastrol Dihydrocelastrol [ C29 H40 O4, overall=78.84, db=78.84, CAS ID=, METLIN ID=44189 ] Dihydrocelastrol - 452.2926 7.7625 78.84 (451.2854, 6371.66)(452.2877, 1801.59)(497.2902, 971.05) FindByMolecularFeature C29 H40 O4 2
Dihydroceramide C2 Dihydroceramide C2 [ C20 H41 N O3, overall=85.17, db=85.17, CAS ID=13031-64-6, METLIN ID=43402 ] 13031-64-6 Dihydroceramide C2 + 343.3086 6.8555 85.17 (344.3159, 16724.28)(345.319, 3659.14) FindByMolecularFeature C20 H41 N O3 2
Dihydrolevobunolol +8.8165 Dihydrolevobunolol [ C17 H27 N O3, overall=98.41, db=98.41, CAS ID=, METLIN ID=939 ] Dihydrolevobunolol +8.8165 + 315.1815 8.8165 98.41 (316.1888, 127204.44)(317.1924, 22723.7)(318.1945, 3311.35) FindByMolecularFeature C17 H27 N O3 2
dihydrophaseic acid 4-O-beta-D-glucoside dihydrophaseic acid 4-O-beta-D-glucoside [ C21 H32 O10, overall=59.63, db=59.63, METLIN ID=53369 ] dihydrophaseic acid 4-O-beta-D-glucoside + 461.226 3.4299998 59.63 (462.2314, 5529.54)(463.2376, 2460.69)(464.2422, 2879.23) FindByMolecularFeature C21 H32 O10 2
Dihydroxycarteolol M1 -5.468 Dihydroxycarteolol M1 [ C16 H24 N2 O5, overall=79.92, db=79.92, CAS ID=, METLIN ID=1555 ] Dihydroxycarteolol M1 -5.468 - 324.1679 5.468 79.92 (323.1607, 7102.37)(324.1636, 1615.13)(305.1501, 1041.81) FindByMolecularFeature C16 H24 N2 O5 2
Dihydroxycarteolol M2 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=57.13, db=57.13, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 + 324.1693 3.593 57.13 (325.1766, 11658.69)(326.1777, 4357.55) FindByMolecularFeature C16 H24 N2 O5 2
Dihydroxymelphalan +1.393 Dihydroxymelphalan [ C13 H20 N2 O4, overall=36.02, db=36.02, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +1.393 + 268.1423 1.393 36.02 (269.1501, 10636.99)(270.1437, 4071.7)(286.1822, 3403.94) FindByMolecularFeature C13 H20 N2 O4 2
Dihydroxymelphalan +1.6185 Dihydroxymelphalan [ C13 H20 N2 O4, overall=17.98, db=17.98, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +1.6185 + 268.1423 1.6185 17.98 (269.1496, 9952.0)(270.1466, 3600.63)(271.1397, 2853.78)(286.1771, 3512.69) FindByMolecularFeature C13 H20 N2 O4 2
Dihydroxymelphalan +4.1525 Dihydroxymelphalan [ C13 H20 N2 O4, overall=84.54, db=84.54, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +4.1525 + 268.1434 4.1525 84.54 (291.1354, 2195.29)(269.1503, 13461.69)(270.1529, 1884.16) FindByMolecularFeature C13 H20 N2 O4 2
Dihydroxymelphalan +4.6635 Dihydroxymelphalan [ C13 H20 N2 O4, overall=64.61, db=64.61, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +4.6635 + 268.1425 4.6635 64.61 (291.1343, 2112.55)(269.15, 6061.48)(270.1524, 1721.84) FindByMolecularFeature C13 H20 N2 O4 2
Dikegulac Dikegulac [ C12 H18 O7, overall=47.28, db=47.28, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ] 18467-77-1 Dikegulac + 291.1326 1.1159999 47.28 C18825 (274.1335, 1933.82)(292.1398, 6054.29)(293.1376, 2534.63) FindByMolecularFeature C12 H18 O7 2
Dillenetin 5-glucoside-7-glucuronide Dillenetin 5-glucoside-7-glucuronide [ C29 H32 O18, overall=59.56, db=59.56, Lipid ID=LMPK12112410, METLIN ID=50826 ] Dillenetin 5-glucoside-7-glucuronide + 668.1587 6.8605003 59.56 (669.1659, 19093.35)(670.1698, 1414.05) FindByMolecularFeature C29 H32 O18 2 LMPK12112410
Dimepiperate +1.6185 Dimepiperate [ C15 H21 N O S, overall=35.58, db=35.58, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ] 61432-55-1 Dimepiperate +1.6185 + 263.137 1.6185 35.58 C14571 (264.1443, 7794.43)(265.1384, 2287.24)(266.1484, 3088.45) FindByMolecularFeature C15 H21 N O S 2
Dimethachlor Dimethachlor [ C13 H18 Cl N O2, overall=96.02, db=96.02, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ] 50563-36-5 Dimethachlor + 255.1034 5.865 96.02 C18718 (238.1004, 14616.0)(239.1072, 2956.43)(240.0984, 4645.02)(256.1107, 52461.11)(257.1145, 8101.75)(258.1082, 17903.89)(259.1121, 2693.94) FindByMolecularFeature C13 H18 Cl N O2 2
Dinoterb Dinoterb [ C10 H12 N2 O5, overall=85.26, db=85.26, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ] 1420-07-1 Dinoterb - 240.0746 3.08 85.26 C18671 (239.0674, 13144.26)(240.0714, 1462.33) FindByMolecularFeature C10 H12 N2 O5 2
Dioscorine Dioscorine [ C13 H19 N O2, overall=84.93, db=84.93, CAS ID=3329-91-7, KEGG ID=C10142, METLIN ID=68148 ] 3329-91-7 Dioscorine + 221.1423 4.3645 84.93 C10142 (222.1496, 29176.89)(223.1525, 4172.39) FindByMolecularFeature C13 H19 N O2 2
Dioxacarb +3.646 Dioxacarb [ C11 H13 N O4, overall=41.35, db=41.35, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb +3.646 + 223.0855 3.646 41.35 C18953 (246.0749, 4278.68)(224.0932, 4036.63) FindByMolecularFeature C11 H13 N O4 2
Diphenylmethylphosphine Diphenylmethylphosphine [ C13 H13 P, overall=38.80, db=38.80, CAS ID=1486-28-8, METLIN ID=518 ] 1486-28-8 Diphenylmethylphosphine + 217.1008 0.94149995 38.8 (218.1079, 6718.87)(435.2106, 1995.36) FindByMolecularFeature C13 H13 P 2
Diphenylmethylphosphine oxide Diphenylmethylphosphine oxide [ C13 H13 O P, overall=73.17, db=73.17, CAS ID=2129-89-7, METLIN ID=519 ] 2129-89-7 Diphenylmethylphosphine oxide - 216.0685 0.86899996 73.17 (215.0614, 2635.95)(261.0668, 13615.84)(262.0698, 1988.49) FindByMolecularFeature C13 H13 O P 2
Disperse Blue 1 Disperse Blue 1 [ C14 H12 N4 O2, overall=79.98, db=79.98, CAS ID=2475-45-8, KEGG ID=C19236, METLIN ID=72959 ] 2475-45-8 Disperse Blue 1 + 285.1218 1.5595 79.98 C19236 (286.1291, 19707.49)(287.1318, 4251.07) FindByMolecularFeature C14 H12 N4 O2 2
DMPO +4.5585003 DMPO [ C6 H11 N O, overall=71.39, db=71.39, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO +4.5585003 + 113.0841 4.5585003 71.39 (114.0913, 13086.92)(115.093, 1810.6) FindByMolecularFeature C6 H11 N O 2
Docosahexaenoyl Glycine +5.3900003 Docosahexaenoyl Glycine [ C24 H35 N O3, overall=47.21, db=47.21, CAS ID=132850-40-9, METLIN ID=62993 ] 132850-40-9 Docosahexaenoyl Glycine +5.3900003 + 390.2181 5.3900003 47.21 (408.2513, 8783.35)(798.4684, 3208.1) FindByMolecularFeature C24 H35 N O3 2
Docosahexaenoyl Serotonin +6.1330004 Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=71.74, db=71.74, CAS ID=283601-58-1, METLIN ID=62951 ] 283601-58-1 Docosahexaenoyl Serotonin +6.1330004 + 508.305 6.1330004 71.74 (509.3123, 8810.94)(510.318, 3302.62) FindByMolecularFeature C32 H42 N2 O2 2
Docosahexaenoyl Serotonin +9.9995 Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=71.22, db=71.22, CAS ID=283601-58-1, METLIN ID=62951 ] 283601-58-1 Docosahexaenoyl Serotonin +9.9995 + 508.3047 9.9995 71.22 (509.312, 4664.95)(510.318, 1651.64) FindByMolecularFeature C32 H42 N2 O2 2
Dolastatin 16 Dolastatin 16 [ C47 H70 N6 O10, overall=75.54, db=75.54, METLIN ID=65416 ] Dolastatin 16 - 878.5198 7.459 75.54 (877.5125, 7065.67)(878.5156, 3990.0)(879.5163, 1748.98) FindByMolecularFeature C47 H70 N6 O10 2
Dolichotheline Dolichotheline [ C10 H17 N3 O, overall=85.49, db=85.49, CAS ID=23100-08-5, KEGG ID=C16696, METLIN ID=71289 ] 23100-08-5 Dolichotheline + 195.1378 4.1 85.49 C16696 (196.1451, 83695.77)(197.1481, 10127.43) FindByMolecularFeature C10 H17 N3 O 2
Dopamine 3-O-sulfate -3.3715 Dopamine 3-O-sulfate [ C8 H11 N O5 S, overall=66.76, db=66.76, CAS ID=51317-41-0, KEGG ID=C13690, METLIN ID=58380, HMP ID=HMDB06275 ] 51317-41-0 Dopamine 3-O-sulfate -3.3715 - 233.0357 3.3715 66.76 C13690 (232.0284, 5276.55)(233.0303, 920.44) FindByMolecularFeature C8 H11 N O5 S 2 HMDB06275
Dothistromin Dothistromin [ C18 H12 O9, overall=78.99, db=78.99, CAS ID=31456-72-1, KEGG ID=C10334, METLIN ID=68254 ] 31456-72-1 Dothistromin - 372.0505 4.0385 78.99 C10334 (371.0432, 36245.07)(372.0462, 5930.51)(373.0443, 2492.66) FindByMolecularFeature C18 H12 O9 2
D-Phenyllactic acid D-Phenyllactic acid [ C9 H10 O3, overall=46.80, db=46.80, METLIN ID=5547, HMP ID=HMDB00563 ] D-Phenyllactic acid + 166.0636 5.6204996 46.8 (149.0602, 2950.8)(189.0526, 6072.17)(167.0714, 1790.28) FindByMolecularFeature C9 H10 O3 2 HMDB00563
D-Phe-Pro-Arg-CH2Cl +9.0835 D-Phe-Pro-Arg-CH2Cl [ C21 H31 Cl N6 O3, overall=56.79, db=56.79, KEGG ID=C02828, METLIN ID=65847 ] D-Phe-Pro-Arg-CH2Cl +9.0835 + 467.2421 9.0835 56.79 C02828 (468.2493, 9219.45)(469.2504, 2854.81) FindByMolecularFeature C21 H31 Cl N6 O3 2
Dyphylline +1.091 Dyphylline [ C10 H14 N4 O4, overall=86.60, db=86.60, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline +1.091 + 254.1011 1.091 86.6 C07819 (277.0904, 17588.1)(278.0932, 2299.41)(272.1335, 2582.2) FindByMolecularFeature C10 H14 N4 O4 2
Dyphylline +1.308 Dyphylline [ C10 H14 N4 O4, overall=79.79, db=79.79, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline +1.308 + 276.0827 1.308 79.79 C07819 (277.09, 30027.54)(278.0952, 4110.69) FindByMolecularFeature C10 H14 N4 O4 2
E-64 +3.1585002 E-64 [ C15 H27 N5 O5, overall=60.77, db=60.77, CAS ID=66701-25-5, KEGG ID=C01341, METLIN ID=44981 ] 66701-25-5 E-64 +3.1585002 + 357.2007 3.1585002 60.77 C01341 (380.1843, 1058.64)(358.208, 7676.92)(359.2077, 2158.79) FindByMolecularFeature C15 H27 N5 O5 2
Elaeokanine C Elaeokanine C [ C12 H21 N O2, overall=78.58, db=78.58, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ] 33023-03-9 Elaeokanine C + 228.1844 5.8025 78.58 C10592 (229.1917, 12658.53)(230.1948, 2445.2) FindByMolecularFeature C12 H21 N O2 2
Endothal -1.188 Endothal [ C8 H10 O5, overall=83.32, db=83.32, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.188 - 186.0531 1.188 83.32 C18724 (185.0456, 6970.79)(186.049, 865.76) FindByMolecularFeature C8 H10 O5 2
Enicoflavine +3.3235 Enicoflavine [ C10 H13 N O4, overall=59.00, db=59.00, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine +3.3235 + 211.0864 3.3235 59 C09946 (212.0937, 13384.28)(213.0982, 2281.45) FindByMolecularFeature C10 H13 N O4 2
ent-15-epi-15-F2c-IsoP ent-15-epi-15-F2c-IsoP [ C20 H34 O5, overall=75.92, db=75.92, Lipid ID=LMFA03110027, METLIN ID=45997 ] ent-15-epi-15-F2c-IsoP - 354.2392 7.6499996 75.92 (353.2319, 8208.16)(354.2356, 2099.6) FindByMolecularFeature C20 H34 O5 2 LMFA03110027
ent-8-iso Prostaglandin F2? ent-8-iso Prostaglandin F2? [ C20 H34 O5, overall=77.26, db=77.26, METLIN ID=45340 ] ent-8-iso Prostaglandin F2? + 376.2225 7.6525 77.26 (377.2298, 26184.53)(378.236, 6156.39) FindByMolecularFeature C20 H34 O5 2
ent-8-iso Prostaglandin F2? +7.692 ent-8-iso Prostaglandin F2? [ C20 H34 O5, overall=64.97, db=64.97, METLIN ID=45340 ] ent-8-iso Prostaglandin F2? +7.692 + 376.2229 7.692 64.97 (377.2301, 8615.98)(378.2397, 1333.12) FindByMolecularFeature C20 H34 O5 2
ent-Corey PG-Lactone Diol +6.59 ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=54.09, db=54.09, METLIN ID=64780 ] ent-Corey PG-Lactone Diol +6.59 + 268.1686 6.59 54.09 (251.1649, 5782.62)(252.1693, 2656.26)(291.1578, 3232.41)(269.1738, 3628.11) FindByMolecularFeature C15 H24 O4 2
Eosin Eosin [ C20 H8 Br4 O5, overall=68.52, db=68.52, CAS ID=15086-94-9, KEGG ID=C19416, METLIN ID=73119 ] 15086-94-9 Eosin - 689.7179 0.92200005 68.52 C19416 (688.7094, 1454.63)(689.7104, 811.02)(690.7081, 809.71) FindByMolecularFeature C20 H8 Br4 O5 2
Epicatechin 5,7,3'-trimethyl ether Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=43.96, db=43.96, Lipid ID=LMPK12020147, METLIN ID=47363 ] Epicatechin 5,7,3'-trimethyl ether + 332.1267 4.981 43.96 (355.1163, 2603.43)(333.1336, 2422.31) FindByMolecularFeature C18 H20 O6 2 LMPK12020147
epinephryl borate opthalmic solution epinephryl borate opthalmic solution [ C9 H12 B N O4, overall=47.24, db=47.24, CAS ID=5579-16-8, METLIN ID=4011 ] 5579-16-8 epinephryl borate opthalmic solution + 208.0894 1.6300001 47.24 (209.0955, 1793.61)(226.1204, 2803.24)(417.1867, 3305.98) FindByMolecularFeature C9 H12 B N O4 2
Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- [ C17 H22 N2 O3, overall=68.90, db=68.90, CAS ID=105115-79-5, METLIN ID=1514 ] 105115-79-5 Ergoline-1,8-dimethanol, 10-methoxy-, (8b)- + 302.1637 9.082 68.9 (303.171, 7755.68)(304.1769, 1905.02) FindByMolecularFeature C17 H22 N2 O3 2
Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- [ C17 H22 N2 O2, overall=79.00, db=79.00, CAS ID=35121-60-9, METLIN ID=1518 ] 35121-60-9 Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- + 308.1488 1.4519999 79 (309.1561, 4835.16)(310.1605, 1058.0) FindByMolecularFeature C17 H22 N2 O2 2
Erioflorin methacrylate Erioflorin methacrylate [ C23 H28 O7, overall=75.76, db=75.76, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate + 416.1798 0.9425 75.76 C09413 (417.1871, 33741.55)(418.2037, 7544.0)(419.2071, 2389.97) FindByMolecularFeature C23 H28 O7 2
Erythrohydrobupropion Erythrohydrobupropion [ C13 H20 Cl N O, overall=95.17, db=95.17, METLIN ID=62874, HMP ID=HMDB12227 ] Erythrohydrobupropion + 241.1241 6.497 95.17 (242.1314, 70326.27)(243.1353, 10716.8)(244.1288, 21784.99)(245.1331, 3444.19) FindByMolecularFeature C13 H20 Cl N O 2 HMDB12227
Erythrohydrobupropion +6.5915003 Erythrohydrobupropion [ C13 H20 Cl N O, overall=94.64, db=94.64, METLIN ID=62874, HMP ID=HMDB12227 ] Erythrohydrobupropion +6.5915003 + 241.1246 6.5915003 94.64 (242.1318, 330864.66)(243.1349, 48645.04)(244.1288, 104749.72)(245.1324, 16730.33)(246.1346, 1999.44) FindByMolecularFeature C13 H20 Cl N O 2 HMDB12227
Escitalopram Escitalopram [ C20 H21 F N2 O, overall=95.44, db=95.44, CAS ID=128196-01-0, METLIN ID=58289, HMP ID=HMDB05028 ] 128196-01-0 Escitalopram + 324.1643 7.3675003 95.44 (325.1718, 33813.15)(326.175, 7604.75)(327.1753, 1799.52) FindByMolecularFeature C20 H21 F N2 O 2 HMDB05028
Esmeraldic acid Esmeraldic acid [ C30 H22 N4 O5, overall=58.12, db=58.12, KEGG ID=C12116, METLIN ID=69315 ] Esmeraldic acid - 518.1635 8.995501 58.12 C12116 (517.1562, 5005.33)(518.1601, 1423.25)(519.1544, 3296.85)(520.1556, 701.83) FindByMolecularFeature C30 H22 N4 O5 2
Esmolol +3.1445 Esmolol [ C16 H25 N O4, overall=61.27, db=61.27, CAS ID=103598-03-4, KEGG ID=C06980, METLIN ID=2576 ] 103598-03-4 Esmolol +3.1445 + 317.1591 3.1445 61.27 C06980 (300.1546, 2048.35)(318.1664, 9104.54)(319.1719, 2748.27) FindByMolecularFeature C16 H25 N O4 2
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.879499 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=44.55, db=44.55, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +10.879499 + 414.2042 10.879499 44.55 C15440 (437.1929, 1795.71)(415.2104, 1973.69) FindByMolecularFeature C24 H30 O6 2
Estradiol-17-phenylpropionate +10.0165 Estradiol-17-phenylpropionate [ C27 H32 O3, overall=84.81, db=84.81, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ] 26443-03-8 Estradiol-17-phenylpropionate +10.0165 + 426.217 10.0165 84.81 C14645 (427.2243, 33387.44)(428.2278, 8696.29)(429.2273, 3581.35) FindByMolecularFeature C27 H32 O3 2
Estriol Methyl Ether Estriol Methyl Ether [ C19 H26 O3, overall=51.26, db=51.26, CAS ID=1474-53-9, KEGG ID=C15216, METLIN ID=43542 ] 1474-53-9 Estriol Methyl Ether + 302.1882 7.425 51.26 C15216 (303.1966, 4600.78)(304.2029, 1505.99) FindByMolecularFeature C19 H26 O3 2
Ethadione -3.392 Ethadione [ C7 H11 N O3, overall=85.41, db=85.41, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione -3.392 - 157.074 3.392 85.41 C17724 (156.0668, 10890.54)(157.0701, 1147.63) FindByMolecularFeature C7 H11 N O3 2
Ethambutol aldehyde +1.3275 Ethambutol aldehyde [ C10 H20 N2 O2, overall=75.39, db=75.39, CAS ID=502-25-0, METLIN ID=2588 ] 502-25-0 Ethambutol aldehyde +1.3275 + 200.1534 1.3275 75.39 (201.1607, 8428.2)(202.1637, 1473.16) FindByMolecularFeature C10 H20 N2 O2 2
Ethambutol aldehyde +4.51 Ethambutol aldehyde [ C10 H20 N2 O2, overall=82.93, db=82.93, CAS ID=502-25-0, METLIN ID=2588 ] 502-25-0 Ethambutol aldehyde +4.51 + 200.153 4.51 82.93 (201.1603, 21563.95)(202.1638, 3167.36) FindByMolecularFeature C10 H20 N2 O2 2
Ethanolamine Ethanolamine [ C2 H7 N O, overall=19.47, db=19.47, CAS ID=141-43-5, KEGG ID=C00189, METLIN ID=3207, HMP ID=HMDB00149 ] 141-43-5 Ethanolamine + 61.0546 0.9395 19.47 C00189 (84.0442, 7961.39)(145.0964, 1221.06)(62.0597, 2804.92) FindByMolecularFeature C2 H7 N O 2 HMDB00149
Ethenodeoxyadenosine Ethenodeoxyadenosine [ C12 H13 N5 O3, overall=55.62, db=55.62, CAS ID=68498-25-9, KEGG ID=, METLIN ID=6339, HMP ID=HMDB01786 ] 68498-25-9 Ethenodeoxyadenosine + 275.1017 3.407 55.62 (298.0906, 3574.47)(276.1094, 6662.8)(277.1154, 1806.01) FindByMolecularFeature C12 H13 N5 O3 2 HMDB01786
Ethephon Ethephon [ C2 H6 Cl O3 P, overall=50.46, db=50.46, CAS ID=16672-87-0, KEGG ID=C18399, METLIN ID=72208 ] 16672-87-0 Ethephon - 189.9792 0.8305 50.46 C18399 (188.9719, 11517.95)(189.9734, 1158.1) FindByMolecularFeature C2 H6 Cl O3 P 2
Ethosuximide M3 glucuronide Ethosuximide M3 glucuronide [ C13 H19 N O10, overall=59.47, db=59.47, CAS ID=, METLIN ID=2598 ] Ethosuximide M3 glucuronide + 349.099 0.947 59.47 (372.0893, 2198.53)(350.1062, 5136.12)(351.1114, 1253.42) FindByMolecularFeature C13 H19 N O10 2
Euphornin Euphornin [ C33 H44 O9, overall=66.07, db=66.07, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ] 80454-47-3 Euphornin - 584.301 6.4915 66.07 C19991 (583.2937, 3340.57)(584.296, 1237.04) FindByMolecularFeature C33 H44 O9 2
Euxanthone +0.956 Euxanthone [ C13 H8 O4, overall=85.16, db=85.16, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ] 529-61-3 Euxanthone +0.956 + 206.0605 0.956 85.16 C10061 (229.0498, 92032.23)(230.0537, 6285.94)(231.0587, 1905.91)(435.1091, 22235.21) FindByMolecularFeature C13 H8 O4 2
Evadol +8.150499 Evadol [ C16 H19 N O3, overall=81.32, db=81.32, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol +8.150499 + 273.1374 8.150499 81.32 C15360 (296.1266, 1487.19)(274.1447, 9053.78)(275.1478, 1870.61) FindByMolecularFeature C16 H19 N O3 2
Evoxanthidine Evoxanthidine [ C15 H11 N O4, overall=33.06, db=33.06, CAS ID=668-35-9, KEGG ID=C10668, METLIN ID=68478 ] 668-35-9 Evoxanthidine + 269.0701 1.0035 33.06 C10668 (270.0774, 9322.94)(271.0853, 3295.47) FindByMolecularFeature C15 H11 N O4 2
Fagomine +1.188 Fagomine [ C6 H13 N O3, overall=84.60, db=84.60, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +1.188 + 147.09 1.188 84.6 C10144 (317.1666, 1642.53)(148.0973, 30879.94)(149.0999, 2823.67) FindByMolecularFeature C6 H13 N O3 2
Fenapanil Fenapanil [ C16 H19 N3, overall=31.15, db=31.15, CAS ID=61019-78-1, KEGG ID=C11207, METLIN ID=68914 ] 61019-78-1 Fenapanil + 293.1501 1.391 31.15 C11207 (276.1476, 8942.92)(277.1462, 2536.98)(278.1435, 3566.48)(294.1533, 3506.09)(295.1448, 1628.37) FindByMolecularFeature C16 H19 N3 2
Fenirofibrate Fenirofibrate [ C17 H17 Cl O4, overall=81.33, db=81.33, CAS ID=54419-31-7, METLIN ID=2685 ] 54419-31-7 Fenirofibrate - 366.086 5.591 81.33 (365.0787, 4060.12)(366.0817, 995.57)(367.076, 1692.22) FindByMolecularFeature C17 H17 Cl O4 2
Fenoxycarb Fenoxycarb [ C17 H19 N O4, overall=44.34, db=44.34, CAS ID=72490-01-8, KEGG ID=C11078, METLIN ID=68821 ] 72490-01-8 Fenoxycarb + 319.1415 1.3945 44.34 C11078 (302.1377, 10758.1)(320.1508, 3145.31) FindByMolecularFeature C17 H19 N O4 2
Fenuron +3.3249998 Fenuron [ C9 H12 N2 O, overall=90.27, db=90.27, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron +3.3249998 + 181.1219 3.3249998 90.27 C11224 (182.1292, 108010.76)(183.1322, 12702.32)(184.144, 3186.69) FindByMolecularFeature C9 H12 N2 O 2
Feruloylagmatine Feruloylagmatine [ C15 H22 N4 O3, overall=74.59, db=74.59, KEGG ID=C18325, METLIN ID=72156 ] Feruloylagmatine + 306.1696 4.7384996 74.59 C18325 (307.1769, 13450.25)(308.1825, 2854.7) FindByMolecularFeature C15 H22 N4 O3 2
Feruloylputrescine +3.843 Feruloylputrescine [ C14 H20 N2 O3, overall=25.57, db=25.57, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ] 501-13-3 Feruloylputrescine +3.843 + 242.1644 3.843 25.57 C10497 (265.155, 4231.85)(266.1469, 1771.24)(243.1709, 4100.92)(244.1658, 1374.69) FindByMolecularFeature C14 H20 N2 O3 2
Flecainide Flecainide [ C17 H20 F6 N2 O3, overall=76.45, db=76.45, CAS ID=54143-55-4, KEGG ID=C07001, METLIN ID=2701 ] 54143-55-4 Flecainide + 414.1379 3.089 76.45 C07001 (437.1271, 12523.41)(438.1311, 3272.54)(432.1715, 4310.71) FindByMolecularFeature C17 H20 F6 N2 O3 2
Fludarabine Fludarabine [ C10 H12 F N5 O4, overall=55.84, db=55.84, CAS ID=21679-14-1, METLIN ID=566 ] 21679-14-1 Fludarabine + 285.0897 1.3975 55.84 (286.0975, 10627.42)(287.0994, 2032.1)(303.122, 4578.24) FindByMolecularFeature C10 H12 F N5 O4 2
Flunarizine Flunarizine [ C26 H26 F2 N2, overall=62.67, db=62.67, CAS ID=52468-60-7, METLIN ID=2731 ] 52468-60-7 Flunarizine - 464.2292 8.399 62.67 (463.2219, 3095.8)(464.2245, 907.18)(465.2211, 1121.56) FindByMolecularFeature C26 H26 F2 N2 2
Flupenthixol-O-glucuronide +3.4295 Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=65.12, db=65.12, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide +3.4295 + 642.235 3.4295 65.12 (643.2422, 9471.84)(644.2443, 2494.13) FindByMolecularFeature C29 H34 F3 N3 O7 S 2
Fluphenazine enanthate Fluphenazine enanthate [ C29 H38 F3 N3 O2 S, overall=90.94, db=90.94, CAS ID=2746-81-8, KEGG ID=C07955, METLIN ID=66772 ] 2746-81-8 Fluphenazine enanthate + 283.1462 3.7684999 90.94 C07955 (284.1544, 8755.81)(285.1551, 2060.99)(567.2989, 23737.39)(568.3025, 7184.74)(569.2985, 3018.86) FindByMolecularFeature C29 H38 F3 N3 O2 S 2
Flupropanate Flupropanate [ C3 H2 F4 O2, overall=88.73, db=88.73, CAS ID=756-09-2, KEGG ID=C18854, METLIN ID=72616 ] 756-09-2 Flupropanate - 206.0215 0.95949996 88.73 C18854 (205.0142, 142082.7)(206.019, 6045.95)(207.018, 3182.34) FindByMolecularFeature C3 H2 F4 O2 2
Flutriafol Flutriafol [ C16 H13 F2 N3 O, overall=92.50, db=92.50, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ] 76674-21-0 Flutriafol + 318.1295 3.4724998 92.5 C18734 (319.1366, 29627.71)(320.1408, 4454.09)(321.1442, 979.36) FindByMolecularFeature C16 H13 F2 N3 O 2
Fluvoxamine +6.4075003 Fluvoxamine [ C15 H21 F3 N2 O2, overall=61.95, db=61.95, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine +6.4075003 + 318.1587 6.4075003 61.95 C07571 (341.1498, 3692.34)(659.3019, 1575.82)(319.1656, 19172.09)(320.1692, 3476.26)(321.1722, 2030.11) FindByMolecularFeature C15 H21 F3 N2 O2 2
Fonofos Fonofos [ C10 H15 O P S2, overall=38.62, db=38.62, CAS ID=944-22-9, KEGG ID=C18987, METLIN ID=72746 ] 944-22-9 Fonofos - 306.0503 0.9635 38.62 C18987 (305.0425, 11775.23)(287.0342, 3041.21) FindByMolecularFeature C10 H15 O P S2 2
Formyl-5-hydroxykynurenamine Formyl-5-hydroxykynurenamine [ C10 H12 N2 O3, overall=39.35, db=39.35, CAS ID=, KEGG ID=C05647, METLIN ID=63540 ] Formyl-5-hydroxykynurenamine + 208.0865 1.4000001 39.35 C05647 (209.094, 2979.46)(226.12, 18645.91)(434.2104, 1699.44)(417.1863, 3230.69) FindByMolecularFeature C10 H12 N2 O3 2
Fulvinervin B Fulvinervin B [ C25 H22 O4, overall=70.24, db=70.24, Lipid ID=LMPK12110179, METLIN ID=48612 ] Fulvinervin B - 386.15 5.8219995 70.24 (385.1427, 4364.2)(386.1487, 968.94) FindByMolecularFeature C25 H22 O4 2 LMPK12110179
Furafylline Furafylline [ C12 H12 N4 O3, overall=57.08, db=57.08, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline - 246.077 1.6175001 57.08 (245.0685, 1465.67)(305.0876, 3136.68)(306.0893, 823.47)(291.0779, 935.64)(227.0623, 994.63) FindByMolecularFeature C12 H12 N4 O3 2
Furafylline +1.5635 Furafylline [ C12 H12 N4 O3, overall=67.40, db=67.40, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline +1.5635 + 260.0878 1.5635 67.4 (261.0951, 39049.29)(262.0985, 4036.69)(263.1026, 1245.86) FindByMolecularFeature C12 H12 N4 O3 2
Furfural Furfural [ C5 H4 O2, overall=46.93, db=46.93, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ] 98-01-1 Furfural + 96.0212 0.9555 46.93 C14279 (97.0281, 5900.9)(114.0575, 1742.6) FindByMolecularFeature C5 H4 O2 2
Furfural diethyl acetal +3.8725 Furfural diethyl acetal [ C9 H14 O3, overall=85.81, db=85.81, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal +3.8725 + 170.0945 3.8725 85.81 C14280 (153.091, 6603.22)(171.1018, 48956.61)(172.1051, 5922.88) FindByMolecularFeature C9 H14 O3 2
Furmecyclox +3.961 Furmecyclox [ C14 H21 N O3, overall=61.32, db=61.32, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ] 60568-05-0 Furmecyclox +3.961 + 268.179 3.961 61.32 C18912 (269.1862, 5418.56)(270.1879, 1690.37) FindByMolecularFeature C14 H21 N O3 2
Gabaculine -3.8474998 Gabaculine [ C7 H9 N O2, overall=86.32, db=86.32, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine -3.8474998 - 185.0687 3.8474998 86.32 C12110 (184.0614, 6128.43)(185.0654, 535.1) FindByMolecularFeature C7 H9 N O2 2
Gabaculine -4.4005003 Gabaculine [ C7 H9 N O2, overall=86.24, db=86.24, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine -4.4005003 - 139.0636 4.4005003 86.24 C12110 (138.0563, 7842.84)(139.059, 761.55) FindByMolecularFeature C7 H9 N O2 2
Gabapentin +1.398 Gabapentin [ C9 H17 N O2, overall=47.11, db=47.11, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin +1.398 + 171.1256 1.398 47.11 C07018 (172.1329, 4617.18)(189.1598, 4058.04) FindByMolecularFeature C9 H17 N O2 2 HMDB05015
Gabapentin +12.3175 Gabapentin [ C9 H17 N O2, overall=73.91, db=73.91, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin +12.3175 + 171.1263 12.3175 73.91 C07018 (172.1336, 9736.19)(173.1351, 1584.48) FindByMolecularFeature C9 H17 N O2 2 HMDB05015
Galactan Galactan [ C20 H36 O16, overall=74.01, db=74.01, CAS ID=39300-87-3, KEGG ID=C05796, METLIN ID=7023, HMP ID=HMDB04162 ] 39300-87-3 Galactan - 592.2214 10.0095005 74.01 C05796 (591.2144, 2813.82)(592.2176, 802.78) FindByMolecularFeature C20 H36 O16 2 HMDB04162
Gancaonin Q Gancaonin Q [ C25 H26 O5, overall=39.08, db=39.08, Lipid ID=LMPK12110409, METLIN ID=48840 ] Gancaonin Q + 423.1998 3.4425 39.08 (424.2144, 2880.49)(425.2049, 1700.29) FindByMolecularFeature C25 H26 O5 2 LMPK12110409
Gelsemicine Gelsemicine [ C20 H26 N2 O4, overall=79.35, db=79.35, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ] 6887-28-1 Gelsemicine + 358.1898 7.1105 79.35 C09203 (381.1818, 2615.18)(359.1967, 14576.83)(360.2008, 3923.43) FindByMolecularFeature C20 H26 N2 O4 2
Gelsemicine +7.24 Gelsemicine [ C20 H26 N2 O4, overall=79.51, db=79.51, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ] 6887-28-1 Gelsemicine +7.24 + 358.1898 7.24 79.51 C09203 (381.18, 1518.96)(359.197, 7807.44)(360.2004, 2119.09) FindByMolecularFeature C20 H26 N2 O4 2
Gelsemicine -6.2905 Gelsemicine [ C20 H26 N2 O4, overall=57.21, db=57.21, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ] 6887-28-1 Gelsemicine -6.2905 - 404.1949 6.2905 57.21 C09203 (403.1876, 6282.05)(404.1904, 1571.53)(405.1865, 2163.94) FindByMolecularFeature C20 H26 N2 O4 2
Gentamicin X2 -10.5945 Gentamicin X2 [ C19 H38 N4 O10, overall=69.95, db=69.95, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 -10.5945 - 482.2602 10.5945 69.95 C17702 (481.2527, 1023.56)(527.2585, 7777.85)(528.2621, 2248.74) FindByMolecularFeature C19 H38 N4 O10 2
Gestrinone +10.483 Gestrinone [ C21 H24 O2, overall=61.67, db=61.67, CAS ID=16320-04-0, METLIN ID=3087 ] 16320-04-0 Gestrinone +10.483 + 308.1796 10.483 61.67 (309.1869, 24643.01)(310.1894, 2761.63)(311.1843, 1588.3) FindByMolecularFeature C21 H24 O2 2
Gln Asn Tyr Gln Asn Tyr [ C18 H25 N5 O7, overall=55.30, db=55.30, METLIN ID=21152 ] Gln Asn Tyr + 423.175 1.3945 55.3 (406.1742, 1534.1)(424.1822, 5154.94)(425.1881, 1793.53)(426.1938, 1257.29) FindByMolecularFeature C18 H25 N5 O7 2
Gln Glu Phe +3.438 Gln Glu Phe [ C19 H26 N4 O7, overall=63.99, db=63.99, METLIN ID=22266 ] Gln Glu Phe +3.438 + 439.2051 3.438 63.99 (440.2124, 8918.52)(441.2147, 2876.49) FindByMolecularFeature C19 H26 N4 O7 2
Gln Gly Thr Gln Gly Thr [ C11 H20 N4 O6, overall=51.56, db=51.56, METLIN ID=18116 ] Gln Gly Thr - 304.1413 5.4095 51.56 (303.134, 4031.8)(304.1261, 1244.71) FindByMolecularFeature C11 H20 N4 O6 2
Gln His Thr Gln His Thr [ C15 H24 N6 O6, overall=33.57, db=33.57, METLIN ID=23302 ] Gln His Thr + 384.1726 6.79 33.57 (407.1625, 2631.44)(385.1798, 1773.58) FindByMolecularFeature C15 H24 N6 O6 2
Gln Phe Ile Gln Phe Ile [ C20 H30 N4 O5, overall=58.13, db=58.13, METLIN ID=20440 ] Gln Phe Ile - 466.2443 7.1825 58.13 (465.237, 2355.52)(466.241, 772.39)(467.2292, 840.48) FindByMolecularFeature C20 H30 N4 O5 2
Gln Phe Leu Gln Phe Leu [ C20 H30 N4 O5, overall=54.38, db=54.38, METLIN ID=21065 ] Gln Phe Leu - 466.2449 7.7645 54.38 (465.2377, 6481.75)(466.2436, 1767.62)(467.2349, 1959.64) FindByMolecularFeature C20 H30 N4 O5 2
Gln Pro Ala +3.093 Gln Pro Ala [ C13 H22 N4 O5, overall=77.43, db=77.43, METLIN ID=23300 ] Gln Pro Ala +3.093 + 314.1581 3.093 77.43 (337.1475, 27185.81)(338.1519, 4411.56)(339.1576, 2584.37)(315.1651, 15815.62)(316.1608, 2892.51)(317.1573, 1823.96) FindByMolecularFeature C13 H22 N4 O5 2
Gln Pro Ala +3.3845 Gln Pro Ala [ C13 H22 N4 O5, overall=52.49, db=52.49, METLIN ID=23300 ] Gln Pro Ala +3.3845 + 314.1592 3.3845 52.49 (315.1665, 3875.25)(316.1662, 1381.84) FindByMolecularFeature C13 H22 N4 O5 2
Gln Pro Pro Gln Pro Pro [ C15 H24 N4 O5, overall=32.36, db=32.36, METLIN ID=20374 ] Gln Pro Pro + 340.1715 3.84 32.36 (341.1788, 10158.15)(342.1772, 3301.06)(343.1866, 2848.06)(358.2077, 2441.4) FindByMolecularFeature C15 H24 N4 O5 2
Glu Gln Arg Glu Gln Arg [ C16 H29 N7 O7, overall=74.81, db=74.81, METLIN ID=20736 ] Glu Gln Arg - 431.2134 6.291 74.81 (430.2061, 5996.05)(431.2104, 1512.63) FindByMolecularFeature C16 H29 N7 O7 2
Glu Gln Leu Glu Gln Leu [ C16 H28 N4 O7, overall=81.04, db=81.04, METLIN ID=23390 ] Glu Gln Leu + 410.1766 3.1985002 81.04 (411.1838, 43314.36)(412.1874, 8223.54) FindByMolecularFeature C16 H28 N4 O7 2
Glu Ile Glu Ile [ C11 H20 N2 O5, overall=82.57, db=82.57, METLIN ID=23727 ] Glu Ile - 260.1371 3.0970001 82.57 (259.1298, 10830.98)(260.1331, 1818.09) FindByMolecularFeature C11 H20 N2 O5 2
Glu Leu Trp Glu Leu Trp [ C22 H30 N4 O6, overall=60.84, db=60.84, METLIN ID=22870 ] Glu Leu Trp - 446.2187 9.9985 60.84 (445.2114, 5765.14)(446.2153, 1595.08)(447.2092, 1877.87) FindByMolecularFeature C22 H30 N4 O6 2
Glu Phe Glu Glu Phe Glu [ C19 H25 N3 O8, overall=92.40, db=92.40, METLIN ID=21661 ] Glu Phe Glu + 220.0949 3.358 92.4 (221.1031, 9872.39)(441.1966, 39344.71)(442.2004, 8837.95)(443.2057, 2593.96) FindByMolecularFeature C19 H25 N3 O8 2
Glu Phe Glu +3.46 Glu Phe Glu [ C19 H25 N3 O8, overall=89.52, db=89.52, METLIN ID=21661 ] Glu Phe Glu +3.46 + 440.1897 3.46 89.52 (441.197, 15993.75)(442.2004, 3516.62)(443.2028, 1570.18) FindByMolecularFeature C19 H25 N3 O8 2
Glu Phe Glu +3.554 Glu Phe Glu [ C19 H25 N3 O8, overall=78.19, db=78.19, METLIN ID=21661 ] Glu Phe Glu +3.554 + 440.1893 3.554 78.19 (441.1965, 16943.62)(442.2005, 3677.17) FindByMolecularFeature C19 H25 N3 O8 2
Glu Val Gly Glu Val Gly [ C12 H21 N3 O6, overall=56.46, db=56.46, METLIN ID=18694 ] Glu Val Gly + 303.1406 1.3885 56.46 (286.1386, 3883.73)(304.1479, 8236.56)(305.156, 2193.5)(306.1541, 8490.29)(307.1506, 2203.67)(308.1641, 2714.83) FindByMolecularFeature C12 H21 N3 O6 2
Glu-P-2 +3.9275 Glu-P-2 [ C10 H8 N4, overall=47.09, db=47.09, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 +3.9275 + 184.0746 3.9275 47.09 C19245 (167.0708, 2615.97)(185.0817, 3550.67)(202.1084, 4430.78) FindByMolecularFeature C10 H8 N4 2
Glutamine Glutamine [ C5 H10 N2 O3, overall=47.59, db=47.59, CAS ID=56-85-9, KEGG ID=C00064, METLIN ID=18, HMP ID=HMDB00641 ] 56-85-9 Glutamine - 146.0691 0.9275 47.59 C00064 (145.0618, 13996.32)(127.0514, 1684.36) FindByMolecularFeature C5 H10 N2 O3 2 HMDB00641
Glutinosone +11.715 Glutinosone [ C14 H20 O2, overall=47.45, db=47.45, CAS ID=55051-94-0, KEGG ID=C09673, METLIN ID=67877 ] 55051-94-0 Glutinosone +11.715 + 220.1465 11.715 47.45 C09673 (243.1355, 1762.2)(221.1538, 3171.67)(238.1825, 2066.6) FindByMolecularFeature C14 H20 O2 2
Gly Asn Lys Gly Asn Lys [ C12 H23 N5 O5, overall=66.03, db=66.03, METLIN ID=15903 ] Gly Asn Lys + 339.1525 0.941 66.03 (340.1598, 15806.58)(341.1622, 4285.52) FindByMolecularFeature C12 H23 N5 O5 2
Gly Gly Val +1.403 Gly Gly Val [ C9 H17 N3 O4, overall=48.41, db=48.41, METLIN ID=18321 ] Gly Gly Val +1.403 + 253.1062 1.403 48.41 (254.1134, 12668.67)(255.1053, 4625.85) FindByMolecularFeature C9 H17 N3 O4 2
Gly His Val +1.3970001 Gly His Val [ C13 H21 N5 O4, overall=40.77, db=40.77, METLIN ID=23090 ] Gly His Val +1.3970001 + 333.1456 1.3970001 40.77 (316.144, 3665.99)(317.1422, 1797.76)(334.1518, 6254.68)(335.1496, 2469.62) FindByMolecularFeature C13 H21 N5 O4 2
Gly Leu Leu Gly Leu Leu [ C14 H27 N3 O4, overall=76.32, db=76.32, METLIN ID=17793 ] Gly Leu Leu + 301.2002 4.002 76.32 (324.1894, 5047.39)(302.2075, 16457.14)(303.2063, 2854.09) FindByMolecularFeature C14 H27 N3 O4 2
Gly Leu Leu +4.848 Gly Leu Leu [ C14 H27 N3 O4, overall=47.15, db=47.15, METLIN ID=17793 ] Gly Leu Leu +4.848 + 301.2005 4.848 47.15 (324.1908, 1610.86)(302.2078, 3729.7) FindByMolecularFeature C14 H27 N3 O4 2
Gly Pro Gly +1.2675 Gly Pro Gly [ C9 H15 N3 O4, overall=47.30, db=47.30, METLIN ID=17426 ] Gly Pro Gly +1.2675 + 212.0777 1.2675 47.3 (213.0884, 1887.08)(230.1138, 7172.25)(442.1913, 5451.59) FindByMolecularFeature C9 H15 N3 O4 2
Gly Thr Lys Gly Thr Lys [ C12 H24 N4 O5, overall=54.50, db=54.50, METLIN ID=18490 ] Gly Thr Lys - 304.1778 7.3424997 54.5 (303.1707, 9251.83)(304.1737, 1800.04)(349.1753, 2359.44)(350.1785, 747.53) FindByMolecularFeature C12 H24 N4 O5 2
Gly Val Glu +3.6255 Gly Val Glu [ C12 H21 N3 O6, overall=51.34, db=51.34, METLIN ID=17377 ] Gly Val Glu +3.6255 + 303.1439 3.6255 51.34 (326.1298, 1622.68)(304.1512, 3664.93)(305.1503, 1413.19) FindByMolecularFeature C12 H21 N3 O6 2
glycodeoxycholic acid glycodeoxycholic acid [ C26 H43 N O5, overall=45.20, db=45.20, Lipid ID=LMST05030006, KEGG ID=C05464, METLIN ID=57985 ] glycodeoxycholic acid + 466.341 7.7815 45.2 C05464 (467.3483, 12236.66)(468.3514, 4052.33)(469.3323, 2653.27) FindByMolecularFeature C26 H43 N O5 2 LMST05030006
Glycoursodeoxycholic acid Glycoursodeoxycholic acid [ C26 H43 N O5, overall=86.20, db=86.20, Lipid ID=LMST04010445, METLIN ID=57909 ] Glycoursodeoxycholic acid + 466.3406 9.0765 86.2 (467.3479, 40967.05)(468.3508, 12836.54)(469.344, 3639.15) FindByMolecularFeature C26 H43 N O5 2 LMST04010445
Glycyl-L-leucine +2.162 Glycyl-L-leucine [ C8 H16 N2 O3, overall=83.04, db=83.04, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +2.162 + 188.1167 2.162 83.04 C02155 (189.124, 18934.18)(190.1265, 2348.76) FindByMolecularFeature C8 H16 N2 O3 2 HMDB00759
Gly-His-OH Gly-His-OH [ C13 H12 N4 O6, overall=31.87, db=31.87, METLIN ID=65205 ] Gly-His-OH - 320.0723 0.95350003 31.87 (319.066, 2908.29)(365.0688, 1751.46) FindByMolecularFeature C13 H12 N4 O6 2
Gö 6983 Gö 6983 [ C26 H26 N4 O3, overall=75.39, db=75.39, CAS ID=133053-19-7, METLIN ID=45529 ] 133053-19-7 Gö 6983 - 488.2073 7.6645 75.39 (487.2, 4819.83)(488.2027, 1250.53) FindByMolecularFeature C26 H26 N4 O3 2
Granisetron metabolite 4 Granisetron metabolite 4 [ C17 H22 N4 O2, overall=79.38, db=79.38, CAS ID=, METLIN ID=3150 ] Granisetron metabolite 4 + 168.0784 1.162 79.38 (169.0867, 8852.08)(186.1104, 2527.31)(337.1622, 10936.31)(338.1645, 2249.32) FindByMolecularFeature C17 H22 N4 O2 2
Grepafloxacin glucuronide Grepafloxacin glucuronide [ C25 H30 F N3 O9, overall=53.75, db=53.75, KEGG ID=C11597, METLIN ID=69120 ] Grepafloxacin glucuronide - 581.1966 1.3889999 53.75 C11597 (580.1907, 4136.81)(581.194, 1294.07) FindByMolecularFeature C25 H30 F N3 O9 2
Guvacoline Guvacoline [ C7 H11 N O2, overall=84.99, db=84.99, CAS ID=495-19-2, KEGG ID=C16821, METLIN ID=71368 ] 495-19-2 Guvacoline + 141.0787 1.403 84.99 C16821 (124.0753, 23661.97)(125.0774, 1934.51)(305.1439, 2550.58)(142.086, 2008.84)(300.1885, 4383.82)(283.1701, 2433.62) FindByMolecularFeature C7 H11 N O2 2
Gymnemic acid I Gymnemic acid I [ C43 H66 O14, overall=46.00, db=46.00, CAS ID=122168-40-5, KEGG ID=C08947, METLIN ID=67295 ] 122168-40-5 Gymnemic acid I + 823.4766 6.0795 46 C08947 (824.4839, 4336.89)(825.4875, 1895.72) FindByMolecularFeature C43 H66 O14 2
H-1152 H-1152 [ C16 H21 N3 O2 S, overall=61.05, db=61.05, METLIN ID=45068 ] H-1152 + 319.137 4.1945 61.05 (320.1443, 16143.15)(321.1472, 4836.37)(322.1426, 6071.68)(323.1544, 1294.65) FindByMolecularFeature C16 H21 N3 O2 S 2
Haemanthidine Haemanthidine [ C17 H19 N O5, overall=81.10, db=81.10, CAS ID=466-73-9, KEGG ID=C12174, METLIN ID=69343 ] 466-73-9 Haemanthidine - 317.1254 4.727 81.1 C12174 (316.1181, 9673.31)(317.1214, 2061.14)(298.1076, 5644.56)(299.1113, 951.18) FindByMolecularFeature C17 H19 N O5 2
Harderoporphyrinogen +9.2505 Harderoporphyrinogen [ C35 H42 N4 O6, overall=62.31, db=62.31, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ] 42607-18-1 Harderoporphyrinogen +9.2505 + 636.2894 9.2505 62.31 (637.2967, 11064.49)(638.3005, 4388.98) FindByMolecularFeature C35 H42 N4 O6 2 HMDB02160
Harzianopyridone Harzianopyridone [ C14 H19 N O5, overall=76.93, db=76.93, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone + 281.1268 1.629 76.93 C10150 (585.251, 1170.28)(282.1313, 2674.09)(299.1607, 86418.52)(300.1633, 20679.96)(301.1562, 6652.22) FindByMolecularFeature C14 H19 N O5 2
Harzianopyridone +3.12 Harzianopyridone [ C14 H19 N O5, overall=97.95, db=97.95, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +3.12 + 281.1269 3.12 97.95 C10150 (282.1342, 71998.05)(283.1374, 12504.99)(284.1403, 2120.32) FindByMolecularFeature C14 H19 N O5 2
Harzianopyridone +3.4035 Harzianopyridone [ C14 H19 N O5, overall=81.88, db=81.88, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +3.4035 + 298.1538 3.4035 81.88 C10150 (299.1611, 24584.66)(300.1644, 3450.9) FindByMolecularFeature C14 H19 N O5 2
Harzianopyridone +3.5405002 Harzianopyridone [ C14 H19 N O5, overall=55.18, db=55.18, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +3.5405002 + 281.1275 3.5405002 55.18 C10150 (282.1348, 14581.19)(283.1352, 4634.42) FindByMolecularFeature C14 H19 N O5 2
HC Blue No. 2 +3.043 HC Blue No. 2 [ C12 H19 N3 O5, overall=54.36, db=54.36, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ] 33229-34-4 HC Blue No. 2 +3.043 + 285.1328 3.043 54.36 C19429 (308.1231, 4280.85)(286.1405, 5826.04)(287.1406, 1935.41) FindByMolecularFeature C12 H19 N3 O5 2
HC Yellow No. 4 +1.327 HC Yellow No. 4 [ C10 H14 N2 O5, overall=43.59, db=43.59, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ] 59820-43-8 HC Yellow No. 4 +1.327 + 242.0885 1.327 43.59 C19431 (243.0968, 2494.11)(260.1231, 7550.62) FindByMolecularFeature C10 H14 N2 O5 2
Helilupolone Helilupolone [ C30 H38 O4, overall=60.90, db=60.90, Lipid ID=LMPK12120593, METLIN ID=52395 ] Helilupolone + 462.2777 6.244 60.9 (463.285, 11380.07)(464.2876, 1794.73)(465.2855, 5276.47) FindByMolecularFeature C30 H38 O4 2 LMPK12120593
Heptachlor epoxide Heptachlor epoxide [ C10 H5 Cl7 O, overall=44.00, db=44.00, CAS ID=1024-57-3, KEGG ID=C14327, METLIN ID=69968 ] 1024-57-3 Heptachlor epoxide + 385.8156 0.88600004 44 C14327 (408.8064, 8108.02)(772.6352, 5071.71) FindByMolecularFeature C10 H5 Cl7 O 2
heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.6995 heptadeca-2,9-dien-4,6-diyn-1,8-diol [ C17 H24 O2, overall=33.14, db=33.14, Lipid ID=LMFA05000022, METLIN ID=75248 ] heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.6995 + 260.1773 11.6995 33.14 (543.3424, 2964.9)(261.1861, 2006.63) FindByMolecularFeature C17 H24 O2 2 LMFA05000022
Heptaminol +1.5320001 Heptaminol [ C8 H19 N O, overall=85.28, db=85.28, CAS ID=543-15-7, METLIN ID=44338 ] 543-15-7 Heptaminol +1.5320001 + 145.1469 1.5320001 85.28 (146.1542, 16204.24)(147.1569, 1880.39) FindByMolecularFeature C8 H19 N O 2
Herbacetin 3-glucuronide-8-glucoside Herbacetin 3-glucuronide-8-glucoside [ C27 H28 O18, overall=58.20, db=58.20, Lipid ID=LMPK12113124, METLIN ID=51536 ] Herbacetin 3-glucuronide-8-glucoside + 657.1532 6.8365 58.2 (658.1604, 22461.62)(659.1636, 1410.57) FindByMolecularFeature C27 H28 O18 2 LMPK12113124
Heritonin +1.219 Heritonin [ C16 H18 O3, overall=76.33, db=76.33, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ] 123914-48-7 Heritonin +1.219 + 258.1269 1.219 76.33 C09936 (259.1342, 19615.63)(260.1363, 3048.71)(261.1345, 1589.7) FindByMolecularFeature C16 H18 O3 2
Heritonin +1.6205 Heritonin [ C16 H18 O3, overall=28.28, db=28.28, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ] 123914-48-7 Heritonin +1.6205 + 258.1227 1.6205 28.28 C09936 (259.1312, 3219.77)(276.1558, 4223.85)(277.155, 1515.26)(278.163, 3677.12) FindByMolecularFeature C16 H18 O3 2
Heritonin +3.076 Heritonin [ C16 H18 O3, overall=22.65, db=22.65, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ] 123914-48-7 Heritonin +3.076 + 258.1224 3.076 22.65 C09936 (281.1127, 1734.56)(259.1299, 3705.08)(276.1559, 2422.6) FindByMolecularFeature C16 H18 O3 2
Hexandraside D Hexandraside D [ C39 H50 O19, overall=79.45, db=79.45, Lipid ID=LMPK12112016, METLIN ID=50432 ] Hexandraside D + 822.2984 1.608 79.45 (823.3056, 25429.44)(824.308, 8438.5)(825.3113, 2683.34) FindByMolecularFeature C39 H50 O19 2 LMPK12112016
Hexanoylglycine +1.321 Hexanoylglycine [ C8 H15 N O3, overall=84.65, db=84.65, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +1.321 + 173.1058 1.321 84.65 (174.1131, 19079.94)(175.1167, 1541.09) FindByMolecularFeature C8 H15 N O3 2 HMDB00701
Hexanoylglycine +4.4425 Hexanoylglycine [ C8 H15 N O3, overall=97.01, db=97.01, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +4.4425 + 173.1058 4.4425 97.01 (196.0974, 17606.85)(174.113, 47758.18)(175.1163, 5216.95)(176.1249, 0.0) FindByMolecularFeature C8 H15 N O3 2 HMDB00701
Hexanoylglycine +5.238 Hexanoylglycine [ C8 H15 N O3, overall=45.52, db=45.52, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +5.238 + 173.1064 5.238 45.52 (196.0973, 2052.63)(174.1131, 7077.34) FindByMolecularFeature C8 H15 N O3 2 HMDB00701
Hexazinone Hexazinone [ C12 H20 N4 O2, overall=66.41, db=66.41, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ] 51235-04-2 Hexazinone + 269.1861 4.145 66.41 C10926 (270.1934, 6938.65)(271.1965, 1740.43) FindByMolecularFeature C12 H20 N4 O2 2
Hexobarbitone +1.403 Hexobarbitone [ C12 H16 N2 O3, overall=31.72, db=31.72, CAS ID=56-29-1, KEGG ID=C11723, METLIN ID=69178 ] 56-29-1 Hexobarbitone +1.403 + 236.1134 1.403 31.72 C11723 (237.1234, 3540.98)(254.1478, 8132.12) FindByMolecularFeature C12 H16 N2 O3 2
Hippuristanolide Hippuristanolide [ C30 H44 O6, overall=74.27, db=74.27, Lipid ID=LMST01090006, METLIN ID=84249 ] Hippuristanolide - 546.3185 6.897 74.27 (545.3113, 14465.82)(546.3148, 5238.12) FindByMolecularFeature C30 H44 O6 2 LMST01090006
His Ala His Ala [ C9 H14 N4 O3, overall=46.87, db=46.87, METLIN ID=23906 ] His Ala + 226.105 1.3055 46.87 (249.0954, 7444.29)(244.1364, 2502.54) FindByMolecularFeature C9 H14 N4 O3 2
His Arg +4.8310003 His Arg [ C12 H21 N7 O3, overall=62.19, db=62.19, METLIN ID=23861 ] His Arg +4.8310003 + 311.1736 4.8310003 62.19 (312.1809, 44993.95)(313.184, 7233.51) FindByMolecularFeature C12 H21 N7 O3 2
His Asn Val His Asn Val [ C15 H24 N6 O5, overall=63.91, db=63.91, METLIN ID=21381 ] His Asn Val + 390.1644 1.016 63.91 (391.1716, 8700.73)(392.1766, 2125.37) FindByMolecularFeature C15 H24 N6 O5 2
His Lys +1.6235 His Lys [ C12 H21 N5 O3, overall=43.89, db=43.89, METLIN ID=23848 ] His Lys +1.6235 + 305.1474 1.6235 43.89 (306.1546, 10486.99)(307.1519, 4181.66)(308.1504, 2343.56) FindByMolecularFeature C12 H21 N5 O3 2
His Pro +3.129 His Pro [ C11 H16 N4 O3, overall=47.29, db=47.29, METLIN ID=23935 ] His Pro +3.129 + 252.1237 3.129 47.29 (275.1161, 1411.86)(253.1298, 3152.78) FindByMolecularFeature C11 H16 N4 O3 2
His Pro +3.9575 His Pro [ C11 H16 N4 O3, overall=73.32, db=73.32, METLIN ID=23935 ] His Pro +3.9575 + 269.148 3.9575 73.32 (270.1553, 8904.98)(271.1615, 1647.68) FindByMolecularFeature C11 H16 N4 O3 2
His Pro Ala His Pro Ala [ C14 H21 N5 O4, overall=50.26, db=50.26, METLIN ID=22978 ] His Pro Ala + 323.1563 0.9935 50.26 (324.1636, 6511.89)(325.1659, 1674.53) FindByMolecularFeature C14 H21 N5 O4 2
Histamine +0.8925 Histamine [ C5 H9 N3, overall=86.05, db=86.05, CAS ID=51-45-6, KEGG ID=C00388, METLIN ID=68, HMP ID=HMDB00870 ] 51-45-6 Histamine +0.8925 + 111.0795 0.8925 86.05 C00388 (245.1473, 1844.88)(112.0868, 53738.21)(113.0901, 4220.4) FindByMolecularFeature C5 H9 N3 2 HMDB00870
Homoanserine Homoanserine [ C11 H18 N4 O3, overall=81.60, db=81.60, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ] 20314-38-9 Homoanserine + 254.1384 3.5245 81.6 (277.1277, 8023.14)(255.1457, 20257.17)(256.15, 2911.79) FindByMolecularFeature C11 H18 N4 O3 2 HMDB05767
Homoanserine +0.9395 Homoanserine [ C11 H18 N4 O3, overall=76.89, db=76.89, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ] 20314-38-9 Homoanserine +0.9395 + 254.1383 0.9395 76.89 (255.1456, 48603.45)(256.1482, 7405.12)(257.1326, 3941.36) FindByMolecularFeature C11 H18 N4 O3 2 HMDB05767
Hycanthone +3.2405 Hycanthone [ C20 H24 N2 O2 S, overall=57.98, db=57.98, CAS ID=3105-97-3, KEGG ID=D00541, METLIN ID=43996 ] 3105-97-3 Hycanthone +3.2405 + 356.1534 3.2405 57.98 D00541 (357.1607, 10199.69)(358.1637, 912.36)(359.1689, 1175.47) FindByMolecularFeature C20 H24 N2 O2 S 2
Hycanthone +3.4334998 Hycanthone [ C20 H24 N2 O2 S, overall=69.43, db=69.43, CAS ID=3105-97-3, KEGG ID=D00541, METLIN ID=43996 ] 3105-97-3 Hycanthone +3.4334998 + 373.1827 3.4334998 69.43 D00541 (356.1714, 1284.15)(374.19, 23018.77)(375.1933, 3498.8) FindByMolecularFeature C20 H24 N2 O2 S 2
Hydrocortisone butyrate propionate -9.7085 Hydrocortisone butyrate propionate [ C28 H40 O7, overall=68.59, db=68.59, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ] Hydrocortisone butyrate propionate -9.7085 - 488.2787 9.7085 68.59 C13358 (487.2714, 3071.5)(488.2743, 891.09)(489.2708, 617.26) FindByMolecularFeature C28 H40 O7 2 LMST02030128
Hydroxy-3-O-methyl-6?-naltrexol Hydroxy-3-O-methyl-6?-naltrexol [ C21 H27 N O5, overall=40.77, db=40.77, CAS ID=57355-35-8, METLIN ID=1431 ] 57355-35-8 Hydroxy-3-O-methyl-6?-naltrexol + 373.1925 4.5485 40.77 (374.1997, 5462.0)(375.1906, 1759.26)(376.1871, 1525.33) FindByMolecularFeature C21 H27 N O5 2
Hydroxyphenoxyethylaminohydroxypropanol +1.038 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=54.47, db=54.47, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +1.038 + 227.1167 1.038 54.47 (228.124, 9408.73)(229.122, 2522.69) FindByMolecularFeature C11 H17 N O4 2
Hydroxyphenoxyethylaminohydroxypropanol +4.4709997 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=59.66, db=59.66, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +4.4709997 + 227.1173 4.4709997 59.66 (250.1091, 4111.68)(251.1124, 1522.37)(228.1239, 12414.78)(229.1228, 2880.32) FindByMolecularFeature C11 H17 N O4 2
Hydroxythiopental +3.8225 Hydroxythiopental [ C11 H18 N2 O3 S, overall=68.37, db=68.37, CAS ID=104328-21-4, METLIN ID=2834 ] 104328-21-4 Hydroxythiopental +3.8225 + 275.1294 3.8225 68.37 (276.1367, 43328.95)(277.1393, 7420.44)(278.1344, 15616.85)(279.1376, 2184.79)(280.1513, 742.12) FindByMolecularFeature C11 H18 N2 O3 S 2
Hydroxythiopental +4.1945 Hydroxythiopental [ C11 H18 N2 O3 S, overall=68.16, db=68.16, CAS ID=104328-21-4, METLIN ID=2834 ] 104328-21-4 Hydroxythiopental +4.1945 + 275.1295 4.1945 68.16 (276.1367, 1213545.5)(277.1401, 180536.9)(278.1348, 391360.6)(279.1373, 59776.32)(280.1413, 7417.59)(281.1487, 1276.03) FindByMolecularFeature C11 H18 N2 O3 S 2
Hymexazol N-glucoside Hymexazol N-glucoside [ C10 H15 N O7, overall=60.09, db=60.09, KEGG ID=C11104, METLIN ID=68845 ] Hymexazol N-glucoside - 261.0843 1.6110001 60.09 C11104 (260.077, 4606.21)(261.0765, 886.68) FindByMolecularFeature C10 H15 N O7 2
IACI -8.2955 IACI [ C26 H27 I N6 O3, overall=57.12, db=57.12, KEGG ID=C11600, METLIN ID=69121 ] IACI -8.2955 - 598.1212 8.2955 57.12 C11600 (597.1139, 14368.82)(598.1167, 4731.38)(599.1112, 10519.49)(600.1144, 2906.45)(601.1101, 2341.09) FindByMolecularFeature C26 H27 I N6 O3 2
I-BOP I-BOP [ C23 H29 I O5, overall=58.75, db=58.75, CAS ID=128719-90-4, METLIN ID=64845 ] 128719-90-4 I-BOP - 512.1012 10.93 58.75 (511.095, 3186.69)(512.0989, 950.75) FindByMolecularFeature C23 H29 I O5 2
Idanpramine -7.0804996 Idanpramine [ C24 H29 N3 O4, overall=60.79, db=60.79, CAS ID=25466-44-8, KEGG ID=C17728, METLIN ID=71884 ] 25466-44-8 Idanpramine -7.0804996 - 469.219 7.0804996 60.79 C17728 (468.2117, 3076.01)(469.2201, 1143.3) FindByMolecularFeature C24 H29 N3 O4 2
Idebenone Idebenone [ C19 H30 O5, overall=80.33, db=80.33, CAS ID=58186-27-9, METLIN ID=757 ] 58186-27-9 Idebenone - 384.2138 3.637 80.33 (383.2065, 19570.92)(384.2097, 4165.21) FindByMolecularFeature C19 H30 O5 2
I-Honaucin A I-Honaucin A [ C8 H9 I O4, overall=49.66, db=49.66, METLIN ID=65491 ] I-Honaucin A - 355.9768 4.697 49.66 (354.9695, 7710.8)(355.9718, 1395.43)(356.9665, 5032.32) FindByMolecularFeature C8 H9 I O4 2
Ile Phe Ile Phe [ C15 H22 N2 O3, overall=74.73, db=74.73, METLIN ID=24033 ] Ile Phe + 278.1635 1.3955 74.73 (301.1503, 4462.03)(279.171, 22300.02)(280.1729, 5332.13)(296.1939, 1900.22) FindByMolecularFeature C15 H22 N2 O3 2
Ile Phe +1.6285 Ile Phe [ C15 H22 N2 O3, overall=47.36, db=47.36, METLIN ID=24033 ] Ile Phe +1.6285 + 278.1623 1.6285 47.36 (301.152, 3341.36)(279.1675, 2275.26)(296.1945, 1911.81) FindByMolecularFeature C15 H22 N2 O3 2
Ile Phe +3.5885 Ile Phe [ C15 H22 N2 O3, overall=90.19, db=90.19, METLIN ID=24033 ] Ile Phe +3.5885 + 278.1632 3.5885 90.19 (279.1705, 26337.72)(280.1725, 5572.56)(281.1672, 862.44) FindByMolecularFeature C15 H22 N2 O3 2
Ile Pro Ala +3.415 Ile Pro Ala [ C14 H25 N3 O4, overall=48.99, db=48.99, METLIN ID=17776 ] Ile Pro Ala +3.415 + 299.1875 3.415 48.99 (322.1762, 5203.42)(323.1748, 1617.53)(300.1966, 1830.7) FindByMolecularFeature C14 H25 N3 O4 2
Imetit +1.334 Imetit [ C6 H10 N4 S, overall=42.52, db=42.52, CAS ID=102203-18-9, KEGG ID=C17931, METLIN ID=71953 ] 102203-18-9 Imetit +1.334 + 148.0792 1.334 42.52 C17931 (171.0689, 3377.5)(319.1445, 1904.12) FindByMolecularFeature C6 H10 N4 S 2
Imibenconazole Imibenconazole [ C17 H13 Cl3 N4 S, overall=66.66, db=66.66, CAS ID=86598-92-7, KEGG ID=C18468, METLIN ID=72274 ] 86598-92-7 Imibenconazole - 455.999 3.264 66.66 C18468 (454.9917, 13066.6)(455.993, 3187.28)(456.9907, 2150.59) FindByMolecularFeature C17 H13 Cl3 N4 S 2
Imidazoleacetic acid +2.5875 Imidazoleacetic acid [ C5 H6 N2 O2, overall=70.49, db=70.49, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid +2.5875 + 126.0415 2.5875 70.49 C02835 (127.0488, 24878.86)(128.0559, 2019.74)(144.0765, 2592.64) FindByMolecularFeature C5 H6 N2 O2 2 HMDB02024
Indicumenone Indicumenone [ C15 H24 O3, overall=77.77, db=77.77, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone + 274.1533 3.5435 77.77 C17612 (275.1606, 13965.71)(276.1638, 2807.9) FindByMolecularFeature C15 H24 O3 2
Indicumenone +5.1879997 Indicumenone [ C15 H24 O3, overall=80.76, db=80.76, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone +5.1879997 + 252.1732 5.1879997 80.76 C17612 (235.1698, 8756.92)(236.1717, 2356.53)(253.1806, 12982.46)(254.1837, 2640.28) FindByMolecularFeature C15 H24 O3 2
Indole-3-carboxaldehyde -5.1705 Indole-3-carboxaldehyde [ C9 H7 N O, overall=87.27, db=87.27, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde -5.1705 - 145.0528 5.1705 87.27 C08493 (144.0462, 1715.95)(190.051, 21263.86)(191.0541, 2569.27) FindByMolecularFeature C9 H7 N O 2
Inumakilactone A glycoside Inumakilactone A glycoside [ C24 H30 O13, overall=62.47, db=62.47, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside - 572.1727 7.457 62.47 C09114 (571.1648, 3052.31)(572.1714, 1135.94)(573.1748, 937.31) FindByMolecularFeature C24 H30 O13 2
Iprobenfos Iprobenfos [ C13 H21 O3 P S, overall=68.90, db=68.90, CAS ID=26087-47-8, KEGG ID=C15230, METLIN ID=70711 ] 26087-47-8 Iprobenfos - 334.102 1.143 68.9 C15230 (333.0941, 12810.71)(334.098, 1419.45) FindByMolecularFeature C13 H21 O3 P S 2
Isobenzan Isobenzan [ C9 H4 Cl8 O, overall=43.96, db=43.96, CAS ID=297-78-9, KEGG ID=C18960, METLIN ID=72720 ] 297-78-9 Isobenzan + 429.7593 5.524 43.96 C18960 (430.7666, 10054.6)(431.7747, 4054.65) FindByMolecularFeature C9 H4 Cl8 O 2
Isobenzan -0.884 Isobenzan [ C9 H4 Cl8 O, overall=41.12, db=41.12, CAS ID=297-78-9, KEGG ID=C18960, METLIN ID=72720 ] 297-78-9 Isobenzan -0.884 - 407.7782 0.884 41.12 C18960 (860.5627, 2785.97)(406.7714, 9061.22) FindByMolecularFeature C9 H4 Cl8 O 2
Isobutylmethylxanthine +3.1845 Isobutylmethylxanthine [ C10 H14 N4 O2, overall=42.86, db=42.86, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine +3.1845 + 222.1111 3.1845 42.86 (245.1013, 5075.98)(223.1179, 11467.42)(240.1417, 3034.45) FindByMolecularFeature C10 H14 N4 O2 2
Isobutylmethylxanthine +3.296 Isobutylmethylxanthine [ C10 H14 N4 O2, overall=44.08, db=44.08, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine +3.296 + 222.1111 3.296 44.08 (245.1015, 3148.87)(223.1177, 5254.54)(224.1278, 1187.5)(225.1244, 1252.71)(240.1446, 5660.6) FindByMolecularFeature C10 H14 N4 O2 2
Isobutylmethylxanthine +4.3500004 Isobutylmethylxanthine [ C10 H14 N4 O2, overall=80.95, db=80.95, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine +4.3500004 + 222.1113 4.3500004 80.95 (223.1189, 7045.34)(240.1448, 8878.3)(241.1475, 1501.41) FindByMolecularFeature C10 H14 N4 O2 2
iso-Debromo-laurinterol +3.834 iso-Debromo-laurinterol [ C15 H20 O, overall=66.96, db=66.96, METLIN ID=53401 ] iso-Debromo-laurinterol +3.834 + 238.1338 3.834 66.96 (239.1403, 7035.62)(240.1413, 1691.1) FindByMolecularFeature C15 H20 O 2
Isodomoic acid A +3.7535 Isodomoic acid A [ C15 H21 N O6, overall=73.52, db=73.52, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A +3.7535 + 311.1377 3.7535 73.52 C20027 (312.1449, 9127.5)(313.1472, 2200.91)(329.1762, 1825.7) FindByMolecularFeature C15 H21 N O6 2
Isoeugenol Isoeugenol [ C10 H12 O2, overall=54.27, db=54.27, CAS ID=97-54-1, KEGG ID=C10469, METLIN ID=58323, HMP ID=HMDB05802 ] 97-54-1 Isoeugenol + 182.0947 5.3999996 54.27 C10469 (165.0913, 4408.86)(166.0917, 1138.15)(183.1014, 2819.03) FindByMolecularFeature C10 H12 O2 2 HMDB05802
Isoguanosine +2.9265 Isoguanosine [ C10 H13 N5 O5, overall=86.30, db=86.30, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ] 1818-71-9 Isoguanosine +2.9265 + 283.0919 2.9265 86.3 C08432 (306.081, 1363.13)(284.0992, 13267.7)(285.1021, 1678.01) FindByMolecularFeature C10 H13 N5 O5 2
Isopentenyladenine-9-N-glucoside Isopentenyladenine-9-N-glucoside [ C17 H25 N5 O4, overall=63.40, db=63.40, METLIN ID=62882, HMP ID=HMDB12240 ] Isopentenyladenine-9-N-glucoside + 363.1909 4.9915 63.4 (364.1978, 5533.07)(365.2029, 1791.35) FindByMolecularFeature C17 H25 N5 O4 2 HMDB12240
Isopropalin Isopropalin [ C15 H23 N3 O4, overall=31.24, db=31.24, CAS ID=33820-53-0, KEGG ID=C19063, METLIN ID=72811 ] 33820-53-0 Isopropalin + 309.1695 1.397 31.24 C19063 (310.1767, 18764.05)(311.1751, 4627.8)(312.1682, 5754.84)(327.1989, 1612.28) FindByMolecularFeature C15 H23 N3 O4 2
Isopropenylacetic acid +1.3870001 Isopropenylacetic acid [ C5 H8 O2, overall=53.93, db=53.93, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid +1.3870001 + 100.0526 1.3870001 53.93 (101.0597, 16713.83)(102.0569, 2417.38)(218.1393, 26208.9)(219.1388, 6972.17) FindByMolecularFeature C5 H8 O2 2 LMFA01020110
Isoproturon Isoproturon [ C12 H18 N2 O, overall=66.74, db=66.74, CAS ID=34123-59-6, KEGG ID=C11005, METLIN ID=68764 ] 34123-59-6 Isoproturon + 206.1426 4.5225 66.74 C11005 (207.1498, 6598.66)(208.1517, 1615.64) FindByMolecularFeature C12 H18 N2 O 2
Isoquinoline N-oxide +6.2325 Isoquinoline N-oxide [ C9 H7 N O, overall=86.12, db=86.12, CAS ID=1532-72-5, METLIN ID=4111 ] 1532-72-5 Isoquinoline N-oxide +6.2325 + 145.0532 6.2325 86.12 (146.0604, 28263.45)(147.0637, 3338.57) FindByMolecularFeature C9 H7 N O 2
Isouron +2.2705 Isouron [ C10 H17 N3 O2, overall=84.99, db=84.99, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ] 55861-78-4 Isouron +2.2705 + 211.1327 2.2705 84.99 C18432 (212.14, 19288.6)(213.1432, 2488.21) FindByMolecularFeature C10 H17 N3 O2 2
Isouron +2.398 Isouron [ C10 H17 N3 O2, overall=85.54, db=85.54, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ] 55861-78-4 Isouron +2.398 + 211.1326 2.398 85.54 C18432 (212.1399, 26020.53)(213.1429, 3486.17) FindByMolecularFeature C10 H17 N3 O2 2
Isoxaben Isoxaben [ C18 H24 N2 O4, overall=79.02, db=79.02, CAS ID=82558-50-7, KEGG ID=C18504, METLIN ID=72310 ] 82558-50-7 Isoxaben + 332.1735 4.9 79.02 C18504 (333.1808, 5532.95)(334.185, 1400.9) FindByMolecularFeature C18 H24 N2 O4 2
Isoxaben +5.003 Isoxaben [ C18 H24 N2 O4, overall=62.86, db=62.86, CAS ID=82558-50-7, KEGG ID=C18504, METLIN ID=72310 ] 82558-50-7 Isoxaben +5.003 + 332.174 5.003 62.86 C18504 (333.1813, 3779.76)(334.1846, 1393.13)(350.2023, 2112.08) FindByMolecularFeature C18 H24 N2 O4 2
I-Urobilin +8.309 I-Urobilin [ C33 H42 N4 O6, overall=77.85, db=77.85, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +8.309 + 590.3102 8.309 77.85 C05794 (591.3175, 14197.14)(592.3211, 5858.93)(593.3284, 2851.3) FindByMolecularFeature C33 H42 N4 O6 2 HMDB04160
Janex-1 +3.264 Janex-1 [ C16 H15 N3 O3, overall=71.81, db=71.81, CAS ID=202475-60-3, METLIN ID=45316 ] 202475-60-3 Janex-1 +3.264 + 297.1091 3.264 71.81 (298.1163, 8663.05)(299.1265, 1742.95) FindByMolecularFeature C16 H15 N3 O3 2
JWH 007 JWH 007 [ C25 H25 N O, overall=71.41, db=71.41, CAS ID=155471-10-6, METLIN ID=64750 ] 155471-10-6 JWH 007 + 377.1749 4.2105 71.41 (378.1825, 6595.32)(379.1884, 2438.97)(380.1886, 1253.26) FindByMolecularFeature C25 H25 N O 2
JWH 018 2-hydroxyindole metabolite JWH 018 2-hydroxyindole metabolite [ C24 H23 N O2, overall=76.51, db=76.51, METLIN ID=64904 ] JWH 018 2-hydroxyindole metabolite + 379.1568 5.2345 76.51 (380.1641, 24690.97)(381.1679, 6200.44)(382.1657, 2341.14) FindByMolecularFeature C24 H23 N O2 2
Kaempferol 3-glucuronide-7-glucoside Kaempferol 3-glucuronide-7-glucoside [ C27 H28 O17, overall=49.96, db=49.96, Lipid ID=LMPK12111867, METLIN ID=50283 ] Kaempferol 3-glucuronide-7-glucoside + 624.1346 6.764 49.96 (625.1418, 22947.54)(626.1392, 1562.27) FindByMolecularFeature C27 H28 O17 2 LMPK12111867
Kalkitoxin Kalkitoxin [ C21 H38 N2 O S, overall=49.35, db=49.35, METLIN ID=65375 ] Kalkitoxin + 366.2741 13.4295 49.35 (389.2615, 1146.59)(367.2817, 4047.46)(368.2855, 1314.14)(369.2731, 1453.66)(384.3082, 1754.42) FindByMolecularFeature C21 H38 N2 O S 2
Kanamycin Kanamycin [ C18 H36 N4 O11, overall=63.79, db=63.79, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ] Kanamycin - 544.2607 7.1825 63.79 C01822 (543.2535, 2167.59)(544.2561, 736.08) FindByMolecularFeature C18 H36 N4 O11 2
Kanamycin -8.1975 Kanamycin [ C18 H36 N4 O11, overall=58.55, db=58.55, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ] Kanamycin -8.1975 - 544.2604 8.1975 58.55 C01822 (543.2539, 2151.44)(544.255, 788.99) FindByMolecularFeature C18 H36 N4 O11 2
Kanamycin A 3'-phosphate Kanamycin A 3'-phosphate [ C18 H37 N4 O14 P, overall=79.70, db=79.70, CAS ID=17029-36-6, KEGG ID=C03281, METLIN ID=65947 ] 17029-36-6 Kanamycin A 3'-phosphate + 581.2318 1.6225 79.7 C03281 (582.2391, 24695.85)(583.242, 7574.77)(584.2486, 2817.65) FindByMolecularFeature C18 H37 N4 O14 P 2
Kanokoside C Kanokoside C [ C27 H42 O17, overall=69.38, db=69.38, KEGG ID=C17430, METLIN ID=71686 ] Kanokoside C + 655.2692 1.6275 69.38 C17430 (656.2765, 10402.31)(657.2782, 3671.1) FindByMolecularFeature C27 H42 O17 2
Khellol glucoside Khellol glucoside [ C19 H20 O10, overall=84.67, db=84.67, CAS ID=17226-75-4, KEGG ID=C09011, METLIN ID=67349 ] 17226-75-4 Khellol glucoside + 408.1056 0.95449996 84.67 C09011 (409.1129, 61133.63)(410.1162, 8753.5)(411.1276, 2776.14) FindByMolecularFeature C19 H20 O10 2
Kinetin Riboside Kinetin Riboside [ C15 H17 N5 O5, overall=65.18, db=65.18, CAS ID=4338-47-0, METLIN ID=43508 ] 4338-47-0 Kinetin Riboside - 407.1415 3.184 65.18 (406.1342, 6632.41)(407.1378, 1589.88) FindByMolecularFeature C15 H17 N5 O5 2
Kni 102 Kni 102 [ C31 H41 N5 O7, overall=94.46, db=94.46, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 - 655.3202 9.068001 94.46 C15654 (654.3129, 13449.84)(655.3158, 4975.83)(656.3195, 1441.3) FindByMolecularFeature C31 H41 N5 O7 2
Kukoamine D +4.0275 Kukoamine D [ C28 H42 N4 O6, overall=69.62, db=69.62, KEGG ID=C17618, METLIN ID=71821 ] Kukoamine D +4.0275 + 265.155 4.0275 69.62 C17618 (266.1623, 4691.06)(531.3173, 6977.84)(532.3195, 2803.94) FindByMolecularFeature C28 H42 N4 O6 2
Kuwanol D -11.537001 Kuwanol D [ C25 H28 O5, overall=80.52, db=80.52, Lipid ID=LMPK12120120, METLIN ID=51924 ] Kuwanol D -11.537001 - 408.1933 11.537001 80.52 (407.1862, 4709.21)(408.1896, 1076.46) FindByMolecularFeature C25 H28 O5 2 LMPK12120120
L-365260 -7.232 L-365260 [ C24 H22 N4 O2, overall=81.23, db=81.23, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 -7.232 - 398.1751 7.232 81.23 C15026 (397.1678, 2968.79)(398.1713, 789.5) FindByMolecularFeature C24 H22 N4 O2 2
L-365260 -7.323 L-365260 [ C24 H22 N4 O2, overall=80.90, db=80.90, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 -7.323 - 398.1754 7.323 80.9 C15026 (397.1681, 7028.23)(398.1714, 1685.16)(399.1724, 836.0) FindByMolecularFeature C24 H22 N4 O2 2
LacCer(d18:1/18:1(9Z)) LacCer(d18:1/18:1(9Z)) [ C48 H89 N O13, overall=46.41, db=46.41, Lipid ID=LMSP0501AB11, METLIN ID=83815 ] LacCer(d18:1/18:1(9Z)) - 443.8131 0.8785 46.41 (886.625, 2641.67)(442.8032, 2573.93) FindByMolecularFeature C48 H89 N O13 2 LMSP0501AB11
Lactitol Lactitol [ C12 H24 O11, overall=53.60, db=53.60, CAS ID=585-86-4, METLIN ID=44766 ] 585-86-4 Lactitol + 361.1601 1.395 53.6 (344.1655, 2118.72)(362.1674, 5735.43)(363.1749, 3400.86)(364.1643, 4453.3) FindByMolecularFeature C12 H24 O11 2
Lactobionic acid Lactobionic acid [ C12 H22 O12, overall=53.49, db=53.49, CAS ID=96-82-2, METLIN ID=44767 ] 96-82-2 Lactobionic acid - 358.1086 5.6025 53.49 (357.1014, 4187.1)(358.1067, 1001.52) FindByMolecularFeature C12 H22 O12 2
L-Adrenaline +4.281 L-Adrenaline [ C9 H13 N O3, overall=44.55, db=44.55, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +4.281 + 183.0904 4.281 44.55 C00788 (166.087, 2391.34)(206.0814, 1491.93)(184.0976, 13531.29) FindByMolecularFeature C9 H13 N O3 2
L-Alanine, N-propyl- -1.9890001 L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.74, db=86.74, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- -1.9890001 - 131.0946 1.9890001 86.74 (130.0873, 12914.28)(131.0909, 1087.41) FindByMolecularFeature C6 H13 N O2 2
Lappaol A Lappaol A [ C30 H32 O9, overall=65.32, db=65.32, KEGG ID=C17684, METLIN ID=71861 ] Lappaol A - 536.2052 9.88 65.32 C17684 (535.1979, 2566.55)(536.2022, 832.99)(537.1988, 804.22) FindByMolecularFeature C30 H32 O9 2
Lappaol C +3.527 Lappaol C [ C30 H34 O10, overall=47.38, db=47.38, KEGG ID=C17686, METLIN ID=71863 ] Lappaol C +3.527 + 554.2182 3.527 47.38 C17686 (555.2254, 8718.21)(556.2331, 2855.66) FindByMolecularFeature C30 H34 O10 2
Lappaol C +3.5609999 Lappaol C [ C30 H34 O10, overall=49.63, db=49.63, KEGG ID=C17686, METLIN ID=71863 ] Lappaol C +3.5609999 + 554.2188 3.5609999 49.63 C17686 (555.2261, 6290.46)(556.2309, 2354.27) FindByMolecularFeature C30 H34 O10 2
L-Arginine phosphate +5.2795 L-Arginine phosphate [ C6 H15 N4 O5 P, overall=26.23, db=26.23, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ] 1189-11-3 L-Arginine phosphate +5.2795 + 254.0804 5.2795 26.23 C05945 (277.0699, 3000.52)(272.1141, 6102.01)(273.1223, 1296.7) FindByMolecularFeature C6 H15 N4 O5 P 2
Laurencione diacetate -1.7315 Laurencione diacetate [ C9 H12 O5, overall=86.93, db=86.93, METLIN ID=65391 ] Laurencione diacetate -1.7315 - 200.0684 1.7315 86.93 (199.0611, 11797.09)(200.0642, 1132.45) FindByMolecularFeature C9 H12 O5 2
Laurencione diacetate -1.7865 Laurencione diacetate [ C9 H12 O5, overall=85.75, db=85.75, METLIN ID=65391 ] Laurencione diacetate -1.7865 - 200.0685 1.7865 85.75 (199.0612, 11629.48)(200.0637, 1094.16) FindByMolecularFeature C9 H12 O5 2
Lentiginosine +4.3164997 Lentiginosine [ C8 H15 N O2, overall=86.56, db=86.56, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +4.3164997 + 157.1107 4.3164997 86.56 C10155 (140.1072, 12234.86)(158.118, 149453.38)(159.121, 14765.59) FindByMolecularFeature C8 H15 N O2 2
Leu Ala +3.269 Leu Ala [ C9 H18 N2 O3, overall=86.17, db=86.17, CAS ID=, METLIN ID=44685 ] Leu Ala +3.269 + 202.132 3.269 86.17 (203.1393, 19833.76)(204.1415, 2174.38) FindByMolecularFeature C9 H18 N2 O3 2
Leu Ala +3.812 Leu Ala [ C9 H18 N2 O3, overall=78.10, db=78.10, CAS ID=, METLIN ID=44685 ] Leu Ala +3.812 + 202.1324 3.812 78.1 (203.1396, 16444.98)(204.1415, 2561.61) FindByMolecularFeature C9 H18 N2 O3 2
Leu Ala -3.6075 Leu Ala [ C9 H18 N2 O3, overall=87.33, db=87.33, CAS ID=, METLIN ID=44685 ] Leu Ala -3.6075 - 202.1315 3.6075 87.33 (201.1243, 18642.51)(202.1271, 1987.49) FindByMolecularFeature C9 H18 N2 O3 2
Leu Ala His +1.3924999 Leu Ala His [ C15 H25 N5 O4, overall=73.16, db=73.16, METLIN ID=16975 ] Leu Ala His +1.3924999 + 356.2171 1.3924999 73.16 (357.2244, 21440.94)(358.2212, 4141.4) FindByMolecularFeature C15 H25 N5 O4 2
Leu Ala His +6.52 Leu Ala His [ C15 H25 N5 O4, overall=59.73, db=59.73, METLIN ID=16975 ] Leu Ala His +6.52 + 361.1711 6.52 59.73 (362.1784, 8067.3)(363.1809, 2523.31) FindByMolecularFeature C15 H25 N5 O4 2
Leu Asp -1.3889999 Leu Asp [ C10 H18 N2 O5, overall=64.26, db=64.26, METLIN ID=23753 ] Leu Asp -1.3889999 - 246.1211 1.3889999 64.26 (245.1138, 10081.63)(246.1096, 1610.14) FindByMolecularFeature C10 H18 N2 O5 2
Leu Asp -3.8285 Leu Asp [ C10 H18 N2 O5, overall=45.64, db=45.64, METLIN ID=23753 ] Leu Asp -3.8285 - 246.121 3.8285 45.64 (245.1136, 4844.08)(227.1036, 1887.9) FindByMolecularFeature C10 H18 N2 O5 2
Leu Asp Glu Leu Asp Glu [ C15 H25 N3 O8, overall=51.78, db=51.78, METLIN ID=21902 ] Leu Asp Glu + 375.1648 0.9345 51.78 (358.1646, 1589.45)(376.1716, 11210.27)(377.1703, 3833.63) FindByMolecularFeature C15 H25 N3 O8 2
Leu Val Gly Leu Val Gly [ C13 H25 N3 O4, overall=66.35, db=66.35, METLIN ID=18078 ] Leu Val Gly + 287.1847 3.5495 66.35 (310.1733, 4677.48)(288.1922, 13873.91)(289.1892, 3066.5) FindByMolecularFeature C13 H25 N3 O4 2
Leucodelphinidin 3-O-alpha-L-rhamnopyranoside Leucodelphinidin 3-O-alpha-L-rhamnopyranoside [ C21 H24 O12, overall=40.64, db=40.64, Lipid ID=LMPK12020206, METLIN ID=47422 ] Leucodelphinidin 3-O-alpha-L-rhamnopyranoside - 514.1321 9.9995 40.64 (513.1249, 12363.27)(514.1283, 4021.61)(515.123, 8129.09)(516.1252, 2188.81)(517.1216, 1796.19) FindByMolecularFeature C21 H24 O12 2 LMPK12020206
Leucomycin V Leucomycin V [ C35 H59 N O13, overall=84.26, db=84.26, CAS ID=22875-15-6, KEGG ID=C13103, METLIN ID=69535 ] 22875-15-6 Leucomycin V + 723.3833 6.7 84.26 C13103 (724.3906, 8717.13)(725.3934, 3342.74)(726.3982, 1327.1) FindByMolecularFeature C35 H59 N O13 2
Leucyl-leucine +5.033 Leucyl-leucine [ C12 H24 N2 O3, overall=83.59, db=83.59, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine +5.033 + 244.1792 5.033 83.59 C11332 (267.1677, 2459.1)(245.1865, 53847.57)(246.1868, 10097.22)(247.1829, 1537.89) FindByMolecularFeature C12 H24 N2 O3 2
Leucyl-leucine -4.588 Leucyl-leucine [ C12 H24 N2 O3, overall=86.07, db=86.07, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine -4.588 - 244.1782 4.588 86.07 C11332 (243.1709, 31093.77)(244.174, 4410.66) FindByMolecularFeature C12 H24 N2 O3 2
Leucyl-leucine -4.757 Leucyl-leucine [ C12 H24 N2 O3, overall=85.97, db=85.97, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine -4.757 - 244.1782 4.757 85.97 C11332 (243.1709, 29918.79)(244.1744, 4274.25) FindByMolecularFeature C12 H24 N2 O3 2
Leukotriene F4 Leukotriene F4 [ C28 H44 N2 O8 S, overall=36.39, db=36.39, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 - 628.3009 9.066 36.39 C06462 (627.2936, 8175.03)(628.2976, 2837.23)(629.2883, 4552.13)(630.2881, 1434.91) FindByMolecularFeature C28 H44 N2 O8 S 2 HMDB06465 LMFA03020009
Leukotriene F4 -6.9280005 Leukotriene F4 [ C28 H44 N2 O8 S, overall=54.87, db=54.87, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 -6.9280005 - 628.2983 6.9280005 54.87 C06462 (627.2917, 2764.0)(628.2957, 1133.21)(629.2962, 1592.94) FindByMolecularFeature C28 H44 N2 O8 S 2 HMDB06465 LMFA03020009
Leukotriene F4 -9.235 Leukotriene F4 [ C28 H44 N2 O8 S, overall=68.64, db=68.64, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 -9.235 - 628.3009 9.235 68.64 C06462 (627.2936, 12386.09)(628.297, 5064.25)(629.2946, 7368.01)(630.2971, 2844.73)(631.3119, 2655.52) FindByMolecularFeature C28 H44 N2 O8 S 2 HMDB06465 LMFA03020009
Levetiracetam +3.8545 Levetiracetam [ C8 H14 N2 O2, overall=70.00, db=70.00, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ] 102767-28-2 Levetiracetam +3.8545 + 170.1057 3.8545 70 C07841 (193.0971, 1834.44)(171.113, 12127.76)(172.1113, 1791.63) FindByMolecularFeature C8 H14 N2 O2 2
Levofuraltadone +1.362 Levofuraltadone [ C13 H16 N4 O6, overall=76.71, db=76.71, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ] 3795-88-8 Levofuraltadone +1.362 + 346.0882 1.362 76.71 C19267 (329.0866, 1337.29)(347.0955, 7651.98)(348.102, 1364.85) FindByMolecularFeature C13 H16 N4 O6 2
L-gamma-glutamyl-L-isoleucine -3.8625 L-gamma-glutamyl-L-isoleucine [ C11 H20 N2 O5, overall=98.32, db=98.32, METLIN ID=62019, HMP ID=HMDB11170 ] L-gamma-glutamyl-L-isoleucine -3.8625 - 260.1367 3.8625 98.32 (259.1295, 21348.5)(260.1331, 2833.35)(261.1331, 608.06)(241.118, 1099.01) FindByMolecularFeature C11 H20 N2 O5 2 HMDB11170
L-Glutamic acid n-butyl ester L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=85.03, db=85.03, CAS ID=152726-66-4, METLIN ID=3544 ] 152726-66-4 L-Glutamic acid n-butyl ester + 220.1429 0.853 85.03 (221.1502, 20181.87)(222.1528, 2403.77) FindByMolecularFeature C9 H17 N O4 2
L-Glutamic acid n-butyl ester +1.1405001 L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=51.96, db=51.96, CAS ID=152726-66-4, METLIN ID=3544 ] 152726-66-4 L-Glutamic acid n-butyl ester +1.1405001 + 203.1169 1.1405001 51.96 (204.1242, 8185.98)(205.123, 2242.17) FindByMolecularFeature C9 H17 N O4 2
L-Histidinal L-Histidinal [ C6 H9 N3 O, overall=76.41, db=76.41, CAS ID=, KEGG ID=C01929, METLIN ID=63490 ] L-Histidinal + 139.0746 3.1799998 76.41 C01929 (140.0819, 27800.46)(141.0866, 3147.34) FindByMolecularFeature C6 H9 N3 O 2
L-Homotyrosine +3.2015 L-Homotyrosine [ C10 H13 N O3, overall=78.06, db=78.06, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +3.2015 + 195.0902 3.2015 78.06 C18622 (196.0974, 7230.16)(197.0965, 855.91) FindByMolecularFeature C10 H13 N O3 2
L-Homotyrosine +3.6599998 L-Homotyrosine [ C10 H13 N O3, overall=76.07, db=76.07, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +3.6599998 + 195.0899 3.6599998 76.07 C18622 (196.0972, 12894.77)(197.0902, 1384.39) FindByMolecularFeature C10 H13 N O3 2
L-Homotyrosine -10.2 L-Homotyrosine [ C10 H13 N O3, overall=70.34, db=70.34, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine -10.2 - 195.0894 10.2 70.34 C18622 (194.0821, 4253.95)(195.0847, 876.59) FindByMolecularFeature C10 H13 N O3 2
Linoleoyl Ethanolamide Linoleoyl Ethanolamide [ C20 H37 N O2, overall=85.13, db=85.13, Lipid ID=LMFA08040004, CAS ID=68171-52-8, METLIN ID=3718, HMP ID=HMDB12252 ] 68171-52-8 Linoleoyl Ethanolamide + 323.2827 12.3155 85.13 (346.272, 6551.25)(347.2741, 1846.3)(324.2899, 16535.31)(325.2933, 3821.3) FindByMolecularFeature C20 H37 N O2 2 HMDB12252 LMFA08040004
lipoamide lipoamide [ C8 H15 N O S2, overall=71.87, db=71.87, Lipid ID=LMFA08010006, CAS ID=940-69-2, KEGG ID=C00248, METLIN ID=3372, HMP ID=HMDB00962 ] 940-69-2 lipoamide + 222.0872 4.1794996 71.87 C00248 (223.0944, 7307.25)(224.097, 1370.89)(225.0832, 1441.79) FindByMolecularFeature C8 H15 N O S2 2 HMDB00962 LMFA08010006
Lipoic acid, reduced Lipoic acid, reduced [ C8 H16 O2 S2, overall=64.00, db=64.00, CAS ID=462-20-4, KEGG ID=C02147, METLIN ID=62857, HMP ID=HMDB12210 ] 462-20-4 Lipoic acid, reduced - 268.0809 3.1365 64 C02147 (267.0732, 2863.31)(268.0782, 683.44)(269.0672, 817.32) FindByMolecularFeature C8 H16 O2 S2 2 HMDB12210
Lipoic acid, reduced -1.086 Lipoic acid, reduced [ C8 H16 O2 S2, overall=41.01, db=41.01, CAS ID=462-20-4, KEGG ID=C02147, METLIN ID=62857, HMP ID=HMDB12210 ] 462-20-4 Lipoic acid, reduced -1.086 - 208.0581 1.086 41.01 C02147 (207.05, 1307.54)(267.0718, 3004.59) FindByMolecularFeature C8 H16 O2 S2 2 HMDB12210
Lobeline Lobeline [ C22 H27 N O2, overall=73.94, db=73.94, CAS ID=90-69-7, KEGG ID=C07475, METLIN ID=64455 ] 90-69-7 Lobeline - 397.2239 13.356 73.94 C07475 (396.2166, 7212.73)(397.2202, 2206.14) FindByMolecularFeature C22 H27 N O2 2
L-O-Methylthreonine +1.3824999 L-O-Methylthreonine [ C5 H11 N O3, overall=9.44, db=9.44, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine +1.3824999 + 133.0753 1.3824999 9.44 (289.1405, 5276.61)(134.0816, 3593.34) FindByMolecularFeature C5 H11 N O3 2
Lonchocarpenin -8.1995 Lonchocarpenin [ C27 H28 O6, overall=75.91, db=75.91, Lipid ID=LMPK12160024, KEGG ID=C10491, METLIN ID=53200 ] Lonchocarpenin -8.1995 - 508.2106 8.1995 75.91 C10491 (507.2033, 3385.82)(508.2055, 1095.64) FindByMolecularFeature C27 H28 O6 2 LMPK12160024
Lonicerin Lonicerin [ C21 H26 N2 O4, overall=73.59, db=73.59, KEGG ID=C17557, METLIN ID=71778 ] Lonicerin - 416.1932 12.291 73.59 C17557 (415.1859, 9357.68)(416.1884, 2497.11) FindByMolecularFeature C21 H26 N2 O4 2
LPA(0:0/16:0) LPA(0:0/16:0) [ C19 H39 O7 P, overall=87.42, db=87.42, KEGG ID=C00416, METLIN ID=59309, HMP ID=HMDB07849 ] LPA(0:0/16:0) - 410.2427 9.9995 87.42 C00416 (865.4837, 7586.37)(866.4872, 3672.14)(867.4893, 1515.54)(409.235, 1685.04) FindByMolecularFeature C19 H39 O7 P 2 HMDB07849
L-Phenylalanine n-butyl ester +3.3785 L-Phenylalanine n-butyl ester [ C13 H19 N O2, overall=78.15, db=78.15, CAS ID=2885-10-1, METLIN ID=3539 ] 10/1/2885 L-Phenylalanine n-butyl ester +3.3785 + 243.1235 3.3785 78.15 (244.1308, 18309.87)(245.1313, 3075.22) FindByMolecularFeature C13 H19 N O2 2
L-Prolinamide L-Prolinamide [ C5 H10 N2 O, overall=46.16, db=46.16, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ] 7531-52-4 L-Prolinamide + 114.0799 3.429 46.16 C19781 (137.069, 6936.18)(251.1492, 2274.72) FindByMolecularFeature C5 H10 N2 O 2
L-Prolinamide +1.4000001 L-Prolinamide [ C5 H10 N2 O, overall=86.85, db=86.85, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ] 7531-52-4 L-Prolinamide +1.4000001 + 114.0794 1.4000001 86.85 C19781 (137.0678, 34946.72)(132.1134, 98408.47)(133.1165, 6164.49) FindByMolecularFeature C5 H10 N2 O 2
L-prolyl-L-glycine +1.3445001 L-prolyl-L-glycine [ C7 H12 N2 O3, overall=47.03, db=47.03, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine +1.3445001 + 155.0597 1.3445001 47.03 (156.0688, 3823.68)(173.0924, 4589.45) FindByMolecularFeature C7 H12 N2 O3 2 HMDB11178
L-prolyl-L-proline +1.0304999 L-prolyl-L-proline [ C10 H16 N2 O3, overall=82.11, db=82.11, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline +1.0304999 + 212.1166 1.0304999 82.11 (213.1239, 15980.26)(214.1283, 1709.27) FindByMolecularFeature C10 H16 N2 O3 2 HMDB11180
L-prolyl-L-proline +3.566 L-prolyl-L-proline [ C10 H16 N2 O3, overall=72.06, db=72.06, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline +3.566 + 212.1163 3.566 72.06 (235.1069, 2280.98)(213.1236, 11722.93)(214.1222, 1899.6) FindByMolecularFeature C10 H16 N2 O3 2 HMDB11180
L-Threo-2-pentulose L-Threo-2-pentulose [ C5 H10 O5, overall=86.62, db=86.62, CAS ID=527-50-4, KEGG ID=C00312, METLIN ID=5719, HMP ID=HMDB00751 ] 527-50-4 L-Threo-2-pentulose - 150.0527 1.0745 86.62 C00312 (299.0972, 2386.12)(149.0454, 14190.52)(150.0493, 969.74) FindByMolecularFeature C5 H10 O5 2 HMDB00751
Lubimin Lubimin [ C15 H24 O2, overall=79.55, db=79.55, CAS ID=35951-50-9, KEGG ID=C09700, METLIN ID=67893 ] 35951-50-9 Lubimin + 236.1781 6.509 79.55 C09700 (237.1854, 6748.34)(238.188, 1450.39) FindByMolecularFeature C15 H24 O2 2
Lupulone -10.3965 Lupulone [ C26 H38 O4, overall=71.40, db=71.40, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone -10.3965 - 414.2731 10.3965 71.4 C10706 (873.5468, 2372.41)(874.5485, 1403.57)(413.2659, 1221.98)(459.2712, 19490.7)(460.2744, 5376.67)(461.2781, 1036.91) FindByMolecularFeature C26 H38 O4 2
Lupulone -9.2325 Lupulone [ C26 H38 O4, overall=70.74, db=70.74, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone -9.2325 - 414.2731 9.2325 70.74 C10706 (873.5471, 3595.85)(874.5497, 1985.45)(875.5527, 823.44)(413.2667, 1527.87)(459.2711, 23472.93)(460.2742, 6727.27)(461.278, 1396.06) FindByMolecularFeature C26 H38 O4 2
L-Urobilin +7.9715 L-Urobilin [ C33 H46 N4 O6, overall=65.42, db=65.42, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +7.9715 + 594.3414 7.9715 65.42 C05793 (595.3487, 4189.59)(596.3522, 2076.37) FindByMolecularFeature C33 H46 N4 O6 2 HMDB04159
L-Urobilinogen +8.056 L-Urobilinogen [ C33 H48 N4 O6, overall=74.22, db=74.22, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen +8.056 + 618.3396 8.056 74.22 C05789 (619.3469, 13926.66)(620.3497, 5393.81) FindByMolecularFeature C33 H48 N4 O6 2
LY255283 +14.1015 LY255283 [ C19 H28 N4 O3, overall=33.94, db=33.94, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +14.1015 + 360.2194 14.1015 33.94 (383.2077, 2226.39)(378.2521, 1958.67) FindByMolecularFeature C19 H28 N4 O3 2
Lycopsamine Lycopsamine [ C15 H25 N O5, overall=83.16, db=83.16, CAS ID=10285-07-1, KEGG ID=C10347, METLIN ID=68264 ] 10285-07-1 Lycopsamine + 316.2002 4.2655 83.16 C10347 (317.2075, 19036.07)(318.2097, 3715.7) FindByMolecularFeature C15 H25 N O5 2
Lycorine +4.3245 Lycorine [ C16 H17 N O4, overall=61.19, db=61.19, CAS ID=476-28-8, METLIN ID=43822 ] 476-28-8 Lycorine +4.3245 + 287.1168 4.3245 61.19 (288.124, 6014.23)(289.1249, 1821.31) FindByMolecularFeature C16 H17 N O4 2
Lys Gly Lys Gly [ C8 H17 N3 O3, overall=86.01, db=86.01, METLIN ID=23747 ] Lys Gly + 203.1227 1.6489999 86.01 (226.1124, 5718.8)(204.1348, 14169.82)(205.1378, 1426.56) FindByMolecularFeature C8 H17 N3 O3 2
Lys Gly +1.6235001 Lys Gly [ C8 H17 N3 O3, overall=39.98, db=39.98, METLIN ID=23747 ] Lys Gly +1.6235001 + 225.1057 1.6235001 39.98 (226.1149, 5048.77)(243.1355, 4082.21) FindByMolecularFeature C8 H17 N3 O3 2
Lys Lys Lys +13.068001 Lys Lys Lys [ C18 H38 N6 O4, overall=47.93, db=47.93, METLIN ID=18451 ] Lys Lys Lys +13.068001 + 402.2989 13.068001 47.93 (425.2884, 3085.55)(420.3325, 7703.0)(421.3356, 2575.74) FindByMolecularFeature C18 H38 N6 O4 2
Lys Lys Trp Lys Lys Trp [ C23 H36 N6 O4, overall=72.31, db=72.31, METLIN ID=23569 ] Lys Lys Trp - 460.2783 8.9925 72.31 (459.271, 5939.88)(460.2742, 1962.0) FindByMolecularFeature C23 H36 N6 O4 2
Lys Lys Trp -10.396 Lys Lys Trp [ C23 H36 N6 O4, overall=94.11, db=94.11, METLIN ID=23569 ] Lys Lys Trp -10.396 - 460.2783 10.396 94.11 (459.2711, 13046.31)(460.274, 3942.55)(461.2783, 774.38) FindByMolecularFeature C23 H36 N6 O4 2
Lys Phe Tyr Lys Phe Tyr [ C24 H32 N4 O5, overall=79.79, db=79.79, CAS ID=, METLIN ID=23236 ] Lys Phe Tyr + 473.2629 6.4884996 79.79 (474.2702, 6118.08)(475.2729, 1637.55) FindByMolecularFeature C24 H32 N4 O5 2
Lys Tyr Gly Lys Tyr Gly [ C17 H26 N4 O5, overall=74.98, db=74.98, METLIN ID=22856 ] Lys Tyr Gly + 383.2159 3.093 74.98 (384.2232, 10150.09)(385.2249, 2561.87) FindByMolecularFeature C17 H26 N4 O5 2
Macrophylline Macrophylline [ C13 H21 N O3, overall=74.02, db=74.02, CAS ID=27841-97-0, KEGG ID=C10348, METLIN ID=68265 ] 27841-97-0 Macrophylline + 239.1527 4.0994997 74.02 C10348 (240.16, 20702.79)(241.1611, 4209.84) FindByMolecularFeature C13 H21 N O3 2
Maculosin Maculosin [ C14 H16 N2 O3, overall=46.51, db=46.51, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ] 2/4/4549 Maculosin + 260.1175 6.366 46.51 C10605 (283.1087, 2472.24)(261.1239, 6275.7) FindByMolecularFeature C14 H16 N2 O3 2
Magnoshinin -7.184 Magnoshinin [ C24 H30 O6, overall=73.33, db=73.33, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin -7.184 - 414.206 7.184 73.33 C10658 (413.1988, 3483.45)(414.2023, 790.2) FindByMolecularFeature C24 H30 O6 2
Makisterone A Makisterone A [ C28 H46 O7, overall=59.52, db=59.52, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A + 494.3229 8.352 59.52 C16874 (517.3115, 3587.1)(495.3313, 4255.82)(496.3308, 1671.98) FindByMolecularFeature C28 H46 O7 2
Malonaldehyde Malonaldehyde [ C3 H4 O2, overall=47.53, db=47.53, CAS ID=542-78-9, KEGG ID=C19440, METLIN ID=73135 ] 542-78-9 Malonaldehyde + 72.0211 1.396 47.53 C19440 (55.0175, 3184.15)(73.0283, 5684.01)(162.077, 2211.94) FindByMolecularFeature C3 H4 O2 2
Malyngamide H +14.0965 Malyngamide H [ C26 H41 N O4, overall=75.60, db=75.60, METLIN ID=65446 ] Malyngamide H +14.0965 + 448.3303 14.0965 75.6 (449.3376, 15739.73)(450.3412, 5520.94) FindByMolecularFeature C26 H41 N O4 2
Mazindol Mazindol [ C16 H13 Cl N2 O, overall=41.95, db=41.95, METLIN ID=43233 ] Mazindol - 344.0924 4.864 41.95 (343.0859, 2029.25)(344.0893, 713.94)(345.0942, 965.53) FindByMolecularFeature C16 H13 Cl N2 O 2
Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-) Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-) [ C14 H13 N3 O, overall=64.36, db=64.36, CAS ID=75501-05-2, METLIN ID=1076 ] 75501-05-2 Mebendazole metabolite (1H-Benzimidazole-5-methanol, 2-amino-a-phenyl-) + 239.1085 6.5594997 64.36 (240.1157, 41051.8)(241.1193, 6477.57) FindByMolecularFeature C14 H13 N3 O 2
Mefloquine -1.3889999 Mefloquine [ C17 H16 F6 N2 O, overall=47.59, db=47.59, CAS ID=53230-10-7, KEGG ID=C07633, METLIN ID=1104 ] 53230-10-7 Mefloquine -1.3889999 - 378.1172 1.3889999 47.59 C07633 (377.1093, 1886.27)(437.1302, 1493.23)(423.1135, 668.21) FindByMolecularFeature C17 H16 F6 N2 O 2
MeIQ MeIQ [ C12 H12 N4, overall=86.24, db=86.24, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ + 229.1327 3.3755 86.24 C19254 (230.1399, 17104.63)(231.1431, 2837.07) FindByMolecularFeature C12 H12 N4 2
MeIQ +3.723 MeIQ [ C12 H12 N4, overall=85.45, db=85.45, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ +3.723 + 229.1322 3.723 85.45 C19254 (230.1395, 32863.51)(231.1419, 4341.23) FindByMolecularFeature C12 H12 N4 2
Melibiitol Melibiitol [ C12 H24 O11, overall=46.90, db=46.90, CAS ID=497-83-6, KEGG ID=C05399, METLIN ID=3483 ] 497-83-6 Melibiitol + 344.1315 1.0465 46.9 C05399 (367.1206, 6872.07)(362.1611, 2051.09) FindByMolecularFeature C12 H24 O11 2
Melochinone +5.0765 Melochinone [ C22 H21 N O2, overall=63.63, db=63.63, CAS ID=57609-68-4, KEGG ID=C10727, METLIN ID=68530 ] 57609-68-4 Melochinone +5.0765 + 353.1379 5.0765 63.63 C10727 (354.1452, 6865.77)(355.1534, 2310.16) FindByMolecularFeature C22 H21 N O2 2
Meperidine (pethidine) Meperidine (pethidine) [ C15 H21 N O2, overall=82.42, db=82.42, CAS ID=57-42-1, KEGG ID=C07128, METLIN ID=1127 ] 57-42-1 Meperidine (pethidine) + 269.1382 3.792 82.42 C07128 (270.1455, 12454.85)(271.1499, 2199.82) FindByMolecularFeature C15 H21 N O2 2
Mephenesin +1.628 Mephenesin [ C10 H14 O3, overall=46.71, db=46.71, CAS ID=59-47-2, METLIN ID=43479 ] 59-47-2 Mephenesin +1.628 + 182.0939 1.628 46.71 (387.1821, 1501.88)(200.1277, 3958.64) FindByMolecularFeature C10 H14 O3 2
Mesaconitine Mesaconitine [ C33 H45 N O11, overall=41.07, db=41.07, CAS ID=2752-64-9, KEGG ID=C08698, METLIN ID=67132 ] 2752-64-9 Mesaconitine - 677.3087 9.0865 41.07 C08698 (676.3014, 2631.37)(677.3072, 1137.43) FindByMolecularFeature C33 H45 N O11 2
Mesobilirubinogen +6.8195 Mesobilirubinogen [ C33 H44 N4 O6, overall=91.58, db=91.58, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +6.8195 + 592.3257 6.8195 91.58 C05790 (593.3329, 15070.9)(594.3369, 6229.31)(595.3422, 2006.1) FindByMolecularFeature C33 H44 N4 O6 2 HMDB01898
Mesobilirubinogen +7.421 Mesobilirubinogen [ C33 H44 N4 O6, overall=67.82, db=67.82, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +7.421 + 592.3259 7.421 67.82 C05790 (593.3332, 5757.59)(594.3365, 2684.73) FindByMolecularFeature C33 H44 N4 O6 2 HMDB01898
Mesoporphyrin IX -11.896 Mesoporphyrin IX [ C34 H38 N4 O4, overall=47.37, db=47.37, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX -11.896 - 612.29 11.896 47.37 (611.2827, 3407.53)(612.2864, 1169.9) FindByMolecularFeature C34 H38 N4 O4 2 HMDB02379
Met Asn His Met Asn His [ C15 H24 N6 O5 S, overall=62.27, db=62.27, METLIN ID=23081 ] Met Asn His - 400.1565 1.6045 62.27 (399.1492, 2238.91)(445.1547, 49243.2)(446.1568, 10874.11)(447.1636, 3342.44) FindByMolecularFeature C15 H24 N6 O5 S 2
Met Asn His -4.439 Met Asn His [ C15 H24 N6 O5 S, overall=72.51, db=72.51, METLIN ID=23081 ] Met Asn His -4.439 - 446.1593 4.439 72.51 (445.1518, 4093.03)(446.1572, 782.67)(447.1532, 717.0) FindByMolecularFeature C15 H24 N6 O5 S 2
Met His Met -1.5935 Met His Met [ C16 H27 N5 O4 S2, overall=69.01, db=69.01, METLIN ID=21688 ] Met His Met -1.5935 - 463.152 1.5935 69.01 (462.1447, 20023.29)(463.1484, 3783.17)(464.1562, 1888.69) FindByMolecularFeature C16 H27 N5 O4 S2 2
Metabutethamine +4.586 Metabutethamine [ C13 H20 N2 O2, overall=70.59, db=70.59, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +4.586 + 236.1529 4.586 70.59 C17723 (237.1601, 8843.46)(238.162, 2124.19) FindByMolecularFeature C13 H20 N2 O2 2
Meteloidine +3.5654998 Meteloidine [ C13 H21 N O4, overall=60.32, db=60.32, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ] 526-13-6 Meteloidine +3.5654998 + 277.1317 3.5654998 60.32 C10861 (278.1383, 5449.71)(279.1414, 1446.32)(280.1369, 1583.65) FindByMolecularFeature C13 H21 N O4 2
Methacholine +4.609 Methacholine [ C8 H18 N O2, overall=46.74, db=46.74, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ] 62-51-1 Methacholine +4.609 + 159.1268 4.609 46.74 C07471 (182.118, 1543.39)(160.1336, 2782.57) FindByMolecularFeature C8 H18 N O2 2
Methdilazine Methdilazine [ C18 H20 N2 S, overall=52.35, db=52.35, CAS ID=, KEGG ID=C07175, METLIN ID=43285 ] Methdilazine + 296.1377 3.9950001 52.35 C07175 (319.1313, 1559.91)(297.145, 11072.66)(298.1468, 1838.68) FindByMolecularFeature C18 H20 N2 S 2
Methocarbamol Methocarbamol [ C11 H15 N O5, overall=51.32, db=51.32, METLIN ID=43251 ] Methocarbamol + 258.1235 0.97 51.32 (259.1308, 5145.88)(260.1236, 1563.71) FindByMolecularFeature C11 H15 N O5 2
Methocarbamol +3.1935 Methocarbamol [ C11 H15 N O5, overall=53.99, db=53.99, METLIN ID=43251 ] Methocarbamol +3.1935 + 258.1244 3.1935 53.99 (241.1241, 2654.24)(259.1308, 7270.31)(260.1254, 2014.79) FindByMolecularFeature C11 H15 N O5 2
Methotrimeprazine Methotrimeprazine [ C19 H24 N2 O S, overall=51.33, db=51.33, CAS ID=60-99-1, KEGG ID=C07192, METLIN ID=1189 ] 60-99-1 Methotrimeprazine + 328.1638 3.2705002 51.33 C07192 (329.1711, 7654.99)(330.1673, 2546.78) FindByMolecularFeature C19 H24 N2 O S 2
Methyl 4-chloro-3-sulfamoylbenzoic acid Methyl 4-chloro-3-sulfamoylbenzoic acid [ C8 H8 Cl N O4 S, overall=74.92, db=74.92, CAS ID=1208-40-8, METLIN ID=814 ] 1208-40-8 Methyl 4-chloro-3-sulfamoylbenzoic acid - 309.006 3.6634998 74.92 (307.9987, 4728.29)(309.0005, 811.26)(309.9972, 1372.45) FindByMolecularFeature C8 H8 Cl N O4 S 2
Methyl acetate Methyl acetate [ C3 H6 O2, overall=47.59, db=47.59, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ] 79-20-9 Methyl acetate + 74.0366 3.0279999 47.59 C17530 (57.0331, 9877.41)(97.0284, 1730.08)(171.0653, 1450.29)(75.044, 27832.98)(166.1096, 1350.29) FindByMolecularFeature C3 H6 O2 2
Methyl acetyl ricinoleate +11.834 Methyl acetyl ricinoleate [ C21 H38 O4, overall=64.86, db=64.86, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ] 140-03-4 Methyl acetyl ricinoleate +11.834 + 354.2775 11.834 64.86 C12280 (355.2848, 10504.33)(356.2874, 3908.39) FindByMolecularFeature C21 H38 O4 2
Methyl Orsellinate Methyl Orsellinate [ C9 H10 O4, overall=87.41, db=87.41, CAS ID=3187-58-4, METLIN ID=44470 ] 3187-58-4 Methyl Orsellinate - 182.0579 4.5959997 87.41 (181.0506, 16454.7)(182.0539, 1605.84) FindByMolecularFeature C9 H10 O4 2
Methyl oxalate Methyl oxalate [ C4 H6 O4, overall=86.90, db=86.90, CAS ID=553-90-2, KEGG ID=C10900, METLIN ID=68670 ] 553-90-2 Methyl oxalate + 118.0268 1.87 86.9 C10900 (101.0233, 41589.57)(102.0266, 2039.75)(141.0161, 48848.96)(142.0188, 2471.63)(119.0341, 10266.84)(136.0607, 12829.96) FindByMolecularFeature C4 H6 O4 2
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate [ C19 H32 O4, overall=44.63, db=44.63, Lipid ID=LMFA01040038, METLIN ID=74463 ] methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate + 324.2293 9.178499 44.63 (307.2258, 2084.0)(347.2192, 1706.33)(325.2353, 1387.49) FindByMolecularFeature C19 H32 O4 2 LMFA01040038
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +5.284 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=54.87, db=54.87, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +5.284 + 357.1614 5.284 54.87 C04698 (358.1687, 17237.6)(359.1738, 4690.66) FindByMolecularFeature C13 H24 O10 2
Methylcarbamyl PAF C-8 Methylcarbamyl PAF C-8 [ C18 H40 N2 O7 P, overall=52.99, db=52.99, METLIN ID=62994 ] Methylcarbamyl PAF C-8 - 428.2679 9.231 52.99 (427.2604, 12737.78)(428.2635, 3462.47)(429.2586, 4214.44)(473.2701, 712.5) FindByMolecularFeature C18 H40 N2 O7 P 2
Methyldopate +1.4000001 Methyldopate [ C12 H17 N O4, overall=43.01, db=43.01, CAS ID=, METLIN ID=43257 ] Methyldopate +1.4000001 + 239.1163 1.4000001 43.01 (240.1241, 11372.99)(257.1487, 3636.1) FindByMolecularFeature C12 H17 N O4 2
Methyldopate +3.0935001 Methyldopate [ C12 H17 N O4, overall=51.40, db=51.40, CAS ID=, METLIN ID=43257 ] Methyldopate +3.0935001 + 256.1425 3.0935001 51.4 (257.1497, 9646.0)(258.1472, 2621.62) FindByMolecularFeature C12 H17 N O4 2
Methylone Methylone [ C11 H13 N O3, overall=44.06, db=44.06, CAS ID=186028-79-5, KEGG ID=C20126, METLIN ID=73543 ] 186028-79-5 Methylone + 207.0904 5.5249996 44.06 C20126 (230.0796, 5760.77)(208.0977, 14481.11) FindByMolecularFeature C11 H13 N O3 2
Methylphenidate +1.6365 Methylphenidate [ C14 H19 N O2, overall=47.58, db=47.58, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ] 113-45-1 Methylphenidate +1.6365 + 238.0954 1.6365 47.58 C07196 (256.1307, 6900.48)(494.2225, 3894.27) FindByMolecularFeature C14 H19 N O2 2
Metoprolol acid +3.1399999 Metoprolol acid [ C14 H21 N O4, overall=68.89, db=68.89, CAS ID=56392-14-4, METLIN ID=1254 ] 56392-14-4 Metoprolol acid +3.1399999 + 289.1279 3.1399999 68.89 (272.1232, 2863.14)(290.1359, 5049.99)(291.14, 1868.74)(292.1405, 2706.03) FindByMolecularFeature C14 H21 N O4 2
Metoprolol acid +4.5475 Metoprolol acid [ C14 H21 N O4, overall=54.83, db=54.83, CAS ID=56392-14-4, METLIN ID=1254 ] 56392-14-4 Metoprolol acid +4.5475 + 284.1741 4.5475 54.83 (285.1813, 5339.1)(286.181, 1697.77) FindByMolecularFeature C14 H21 N O4 2
Met-Ser-OH Met-Ser-OH [ C13 H16 N2 O7 S, overall=59.91, db=59.91, METLIN ID=65153 ] Met-Ser-OH - 344.0669 3.6599998 59.91 (343.0596, 4566.48)(344.0619, 1246.36) FindByMolecularFeature C13 H16 N2 O7 S 2
Metyrapol Metyrapol [ C14 H16 N2 O, overall=80.01, db=80.01, CAS ID=17159-42-1, METLIN ID=1258 ] 17159-42-1 Metyrapol + 250.1072 1.2765 80.01 (251.1145, 19473.99)(252.1177, 3812.78) FindByMolecularFeature C14 H16 N2 O 2
Mexacarbate +3.879 Mexacarbate [ C12 H18 N2 O2, overall=39.00, db=39.00, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate +3.879 + 222.1374 3.879 39 C18952 (223.1447, 18890.55)(224.1383, 6328.36) FindByMolecularFeature C12 H18 N2 O2 2
MG(16:1(9Z)/0:0/0:0) +12.8645 MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=71.20, db=71.20, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) +12.8645 + 328.261 12.8645 71.2 (351.2501, 4698.54)(352.2532, 1424.76)(346.2949, 3190.74) FindByMolecularFeature C19 H36 O4 2 HMDB11565
Miconazole Miconazole [ C18 H14 Cl4 N2 O, overall=69.99, db=69.99, CAS ID=22916-47-8, KEGG ID=C07223, METLIN ID=1283 ] 22916-47-8 Miconazole + 435.9671 5.0445004 69.99 C07223 (436.9744, 9630.33)(437.9774, 1597.32)(438.9728, 3715.88) FindByMolecularFeature C18 H14 Cl4 N2 O 2
Microlenin Microlenin [ C29 H34 O7, overall=37.53, db=37.53, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin + 494.2319 7.8795 37.53 C09510 (517.222, 4119.48)(495.2395, 2879.53)(989.4665, 1584.16) FindByMolecularFeature C29 H34 O7 2
Microlenin +8.3085 Microlenin [ C29 H34 O7, overall=71.46, db=71.46, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin +8.3085 + 516.2135 8.3085 71.46 C09510 (517.2207, 4480.77)(518.2232, 1687.06) FindByMolecularFeature C29 H34 O7 2
Microlenin +8.357 Microlenin [ C29 H34 O7, overall=54.82, db=54.82, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin +8.357 + 494.2317 8.357 54.82 C09510 (517.2204, 4225.7)(518.2222, 1498.38)(989.4706, 4258.85)(990.4713, 2390.23) FindByMolecularFeature C29 H34 O7 2
Microlenin -7.2565002 Microlenin [ C29 H34 O7, overall=89.52, db=89.52, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -7.2565002 - 494.2301 7.2565002 89.52 C09510 (493.2228, 9685.03)(494.226, 2563.27)(495.2257, 849.06) FindByMolecularFeature C29 H34 O7 2
Microlenin -7.634 Microlenin [ C29 H34 O7, overall=84.73, db=84.73, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -7.634 - 494.2298 7.634 84.73 C09510 (493.2226, 11627.75)(494.2259, 2980.71)(495.2259, 1231.04) FindByMolecularFeature C29 H34 O7 2
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- +1.359 MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=78.83, db=78.83, CAS ID=, METLIN ID=1766 ] MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- +1.359 + 388.1849 1.359 78.83 (389.1922, 15758.15)(390.1957, 3809.05) FindByMolecularFeature C17 H28 N2 O8 2
MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo -9.5315 MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo [ C28 H44 F2 O3, overall=68.65, db=68.65, Lipid ID=LMST03020316, METLIN ID=42251 ] MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo -9.5315 - 466.3278 9.5315 68.65 (465.3198, 3418.11)(466.3247, 1237.83) FindByMolecularFeature C28 H44 F2 O3 2 LMST03020316
MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp [ C29 H40 O2, overall=35.57, db=35.57, Lipid ID=LMST03020390, METLIN ID=42321 ] MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp + 420.2994 9.761499 35.57 (443.2897, 3480.51)(421.304, 2383.71) FindByMolecularFeature C29 H40 O2 2 LMST03020390
MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2 MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2 [ C29 H46 O3, overall=64.96, db=64.96, Lipid ID=LMST03020407, METLIN ID=42337 ] MID42337:1?,25-dihydroxy-22,23-didehydro-24a,24b-dihomovitamin D3 /1?,25-dihydroxy-22,23-didehydro-2 + 464.3248 8.4145 64.96 (465.332, 14010.64)(466.3341, 4802.07)(467.3234, 1405.7) FindByMolecularFeature C29 H46 O3 2 LMST03020407
MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha [ C59 H100 O26, overall=77.25, db=77.25, Lipid ID=LMST01070004, METLIN ID=84156 ] MID84156:26-O-beta-D-glucopyranosyl-22-methoxy-3beta,26-dihydroxy-25(R)-furost-5-ene-3-O-alpha-L-rha + 1246.6353 9.262 77.25 (1247.6425, 50312.41)(1248.6448, 34199.95)(1249.6455, 21604.49)(1250.6461, 10793.96) FindByMolecularFeature C59 H100 O26 2 LMST01070004
MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn [ C46 H76 O17, overall=74.92, db=74.92, Lipid ID=LMST01070008, METLIN ID=84159 ] MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn - 900.5065 7.769 74.92 (899.4992, 6140.43)(900.4996, 3536.09)(901.5024, 1605.1) FindByMolecularFeature C46 H76 O17 2 LMST01070008
Miserotoxin Miserotoxin [ C9 H17 N O8, overall=81.22, db=81.22, CAS ID=24502-76-9, KEGG ID=C08507, METLIN ID=67029 ] 24502-76-9 Miserotoxin + 285.1054 0.985 81.22 C08507 (268.1018, 12342.88)(269.1065, 1283.57)(286.1126, 7069.58)(287.1216, 2161.01) FindByMolecularFeature C9 H17 N O8 2
ML-236C +4.196 ML-236C [ C18 H26 O3, overall=60.91, db=60.91, CAS ID=58889-18-2, KEGG ID=C14043, METLIN ID=69766 ] 58889-18-2 ML-236C +4.196 + 312.168 4.196 60.91 C14043 (295.1623, 1871.53)(313.1785, 4138.86)(314.1736, 1202.88) FindByMolecularFeature C18 H26 O3 2
Monocrotaline Monocrotaline [ C16 H23 N O6, overall=67.29, db=67.29, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline + 325.1545 4.4484997 67.29 C10350 (326.1618, 19258.14)(327.1653, 4515.89) FindByMolecularFeature C16 H23 N O6 2
Monotropein Monotropein [ C16 H22 O11, overall=59.91, db=59.91, KEGG ID=C09788, METLIN ID=41157 ] Monotropein - 390.1152 1.3875 59.91 C09788 (389.1069, 2721.67)(449.1301, 3321.94)(450.1355, 1152.78) FindByMolecularFeature C16 H22 O11 2
Mucronine B Mucronine B [ C28 H36 N4 O4, overall=99.06, db=99.06, CAS ID=38840-26-5, KEGG ID=C10010, METLIN ID=68089 ] 38840-26-5 Mucronine B + 492.2736 5.3525 99.06 C10010 (493.2808, 46412.63)(494.2837, 15834.77)(495.2869, 3205.58) FindByMolecularFeature C28 H36 N4 O4 2
Multifidol -5.9785004 Multifidol [ C11 H14 O4, overall=86.38, db=86.38, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ] 125074-06-8 Multifidol -5.9785004 - 210.0889 5.9785004 86.38 C10709 (209.0816, 34010.57)(210.0854, 4316.4) FindByMolecularFeature C11 H14 O4 2
Mycinamicin VII -8.725 Mycinamicin VII [ C29 H47 N O7, overall=73.90, db=73.90, KEGG ID=C15683, METLIN ID=71018 ] Mycinamicin VII -8.725 - 521.3336 8.725 73.9 C15683 (520.3263, 6808.61)(521.3306, 2136.35) FindByMolecularFeature C29 H47 N O7 2
Mycinamicin VII -8.9435005 Mycinamicin VII [ C29 H47 N O7, overall=67.13, db=67.13, KEGG ID=C15683, METLIN ID=71018 ] Mycinamicin VII -8.9435005 - 521.3332 8.9435005 67.13 C15683 (520.326, 4038.1)(521.3328, 1036.66) FindByMolecularFeature C29 H47 N O7 2
Mycophenolate mofetil Mycophenolate mofetil [ C23 H31 N O7, overall=99.31, db=99.31, CAS ID=128794-94-5, KEGG ID=C07908, METLIN ID=66764 ] 128794-94-5 Mycophenolate mofetil + 433.2102 5.1105003 99.31 C07908 (434.2174, 72220.02)(435.2203, 19582.43)(436.224, 3525.46) FindByMolecularFeature C23 H31 N O7 2
Mycosporine Mycosporine [ C11 H19 N O6, overall=77.20, db=77.20, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ] 59719-29-8 Mycosporine + 261.1219 3.996 77.2 C10607 (284.1113, 7366.53)(262.1291, 29410.18)(263.1345, 4304.53) FindByMolecularFeature C11 H19 N O6 2
Mycosporine +1.3429999 Mycosporine [ C11 H19 N O6, overall=47.03, db=47.03, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ] 59719-29-8 Mycosporine +1.3429999 + 261.1215 1.3429999 47.03 C10607 (244.1167, 1630.91)(262.1289, 5418.74)(279.1551, 3014.97) FindByMolecularFeature C11 H19 N O6 2
Mycosporine +6.7955 Mycosporine [ C11 H19 N O6, overall=54.13, db=54.13, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ] 59719-29-8 Mycosporine +6.7955 + 278.1468 6.7955 54.13 C10607 (279.1541, 6965.1)(280.1578, 1805.56)(281.1526, 1213.38) FindByMolecularFeature C11 H19 N O6 2
myo-Inositol pentakisphosphate myo-Inositol pentakisphosphate [ C6 H17 O21 P5, overall=47.22, db=47.22, KEGG ID=C15991, METLIN ID=71121 ] myo-Inositol pentakisphosphate + 289.9495 0.879 47.22 C15991 (312.9403, 8662.67)(580.9028, 9843.31) FindByMolecularFeature C6 H17 O21 P5 2
Myristic Acid ethyl ester -13.5785 Myristic Acid ethyl ester [ C16 H32 O2, overall=65.57, db=65.57, CAS ID=124-06-1, METLIN ID=45004 ] 124-06-1 Myristic Acid ethyl ester -13.5785 - 256.2397 13.5785 65.57 (255.2328, 3519.02)(256.2352, 1052.91) FindByMolecularFeature C16 H32 O2 2
N-(3S-hydroxy-butanoyl)-homoserine lactone N-(3S-hydroxy-butanoyl)-homoserine lactone [ C8 H13 N O4, overall=43.07, db=43.07, KEGG ID=C11842, METLIN ID=36735 ] N-(3S-hydroxy-butanoyl)-homoserine lactone + 170.0593 1.3975 43.07 C11842 (188.0927, 6376.31)(358.1608, 2601.26) FindByMolecularFeature C8 H13 N O4 2
N(6)-(Octanoyl)lysine N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=85.61, db=85.61, METLIN ID=62422, HMP ID=HMDB11684 ] N(6)-(Octanoyl)lysine + 272.2106 4.138 85.61 (273.2178, 36036.32)(274.2204, 5709.48) FindByMolecularFeature C14 H28 N2 O3 2 HMDB11684
N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide [ C16 H21 Cl N2 O2 S, overall=61.84, db=61.84, CAS ID=9051-97-2, METLIN ID=6091, HMP ID=HMDB01225 ] 9051-97-2 N-(6-Aminohexyl)-1-chloro-naphthalene-5-sulfonamide - 340.1006 1.384 61.84 (339.0934, 1082.81)(399.1145, 3073.05)(400.1185, 1079.54)(401.1077, 1691.73) FindByMolecularFeature C16 H21 Cl N2 O2 S 2 HMDB01225
N(alpha)-Benzyloxycarbonyl-L-leucine N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=93.91, db=93.91, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine + 265.1318 3.5314999 93.91 C04335 (288.126, 3191.01)(289.1262, 1176.22)(266.1391, 30039.22)(267.143, 4687.73)(268.1481, 1381.19) FindByMolecularFeature C14 H19 N O4 2
N(alpha)-Benzyloxycarbonyl-L-leucine +4.0795 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=84.63, db=84.63, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +4.0795 + 265.1321 4.0795 84.63 C04335 (288.1248, 1566.83)(266.1395, 10939.84)(267.1419, 2749.57)(283.1658, 81891.8)(284.169, 14351.75) FindByMolecularFeature C14 H19 N O4 2
N(alpha)-gamma-L-Glutamylhistamine +1.638 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=79.56, db=79.56, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine +1.638 + 262.1069 1.638 79.56 C04138 (263.1106, 17552.62)(264.1121, 2600.53)(280.1383, 8355.14)(281.1441, 3118.59)(282.1275, 2647.34) FindByMolecularFeature C10 H16 N4 O3 2
N(alpha)-gamma-L-Glutamylhistamine +1.72 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=34.05, db=34.05, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine +1.72 + 240.1218 1.72 34.05 C04138 (263.1108, 8058.85)(264.106, 2352.07)(241.1284, 5052.94) FindByMolecularFeature C10 H16 N4 O3 2
N,N'-Diacetylbenzidine N,N'-Diacetylbenzidine [ C16 H16 N2 O2, overall=43.56, db=43.56, CAS ID=613-35-4, KEGG ID=C19217, METLIN ID=72940 ] 613-35-4 N,N'-Diacetylbenzidine + 268.1222 1.3815 43.56 C19217 (291.1114, 2143.65)(269.1295, 2942.18) FindByMolecularFeature C16 H16 N2 O2 2
N,N-Didemethyldiphenhydramine N,N-Didemethyldiphenhydramine [ C15 H17 N O, overall=54.70, db=54.70, CAS ID=17349-94-9, METLIN ID=2318 ] 17349-94-9 N,N-Didemethyldiphenhydramine + 227.1281 4.2975 54.7 (228.1361, 4596.08)(229.1479, 1610.42)(245.1616, 11664.33)(246.1683, 1935.38) FindByMolecularFeature C15 H17 N O 2
N,N-Diethylphenylacetamide N,N-Diethylphenylacetamide [ C12 H17 N O, overall=81.72, db=81.72, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide + 213.1121 2.9865 81.72 C10938 (214.1194, 36805.21)(215.124, 4411.86) FindByMolecularFeature C12 H17 N O 2
N,N-Dihydroxy-L-phenylalanine +1.63 N,N-Dihydroxy-L-phenylalanine [ C9 H11 N O4, overall=30.57, db=30.57, KEGG ID=C19715, METLIN ID=73313 ] N,N-Dihydroxy-L-phenylalanine +1.63 + 197.0703 1.63 30.57 C19715 (220.0624, 3536.12)(198.0781, 2312.38)(215.1047, 7324.66) FindByMolecularFeature C9 H11 N O4 2
N,N-Dihydroxy-L-tryptophan N,N-Dihydroxy-L-tryptophan [ C11 H12 N2 O4, overall=57.87, db=57.87, KEGG ID=C19717, METLIN ID=73315 ] N,N-Dihydroxy-L-tryptophan + 236.0806 1.871 57.87 C19717 (237.0879, 4534.04)(238.0875, 1137.13)(254.1156, 1524.7) FindByMolecularFeature C11 H12 N2 O4 2
N,N-Dihydroxy-L-tryptophan +3.882 N,N-Dihydroxy-L-tryptophan [ C11 H12 N2 O4, overall=39.70, db=39.70, KEGG ID=C19717, METLIN ID=73315 ] N,N-Dihydroxy-L-tryptophan +3.882 + 236.0813 3.882 39.7 C19717 (259.071, 1931.48)(237.0884, 5140.63) FindByMolecularFeature C11 H12 N2 O4 2
N,N-Dihydroxy-L-tyrosine +1.3989999 N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=43.57, db=43.57, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ] N,N-Dihydroxy-L-tyrosine +1.3989999 + 213.0648 1.3989999 43.57 C15503 (214.0731, 1468.9)(231.0985, 7374.65) FindByMolecularFeature C9 H11 N O5 2
N,N-Dimethyl-4-nitrosoaniline N,N-Dimethyl-4-nitrosoaniline [ C8 H10 N2 O, overall=50.20, db=50.20, CAS ID=138-89-6, KEGG ID=C19680, METLIN ID=73290 ] 138-89-6 N,N-Dimethyl-4-nitrosoaniline + 150.0792 1.6205001 50.2 C19680 (323.1474, 6903.23)(324.1443, 1824.72)(325.1524, 1540.21)(168.1125, 4496.83) FindByMolecularFeature C8 H10 N2 O 2
N?,N?,N?-Trimethyllysine +1.4015 N?,N?,N?-Trimethyllysine [ C9 H21 N2 O2, overall=33.09, db=33.09, CAS ID=55528-53-5, KEGG ID=C03793, METLIN ID=44794 ] 55528-53-5 N?,N?,N?-Trimethyllysine +1.4015 + 188.1545 1.4015 33.09 C03793 (211.1434, 1963.51)(189.1616, 4393.77) FindByMolecularFeature C9 H21 N2 O2 2
N2-(D-1-Carboxyethyl)-L-lysine +0.921 N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=74.61, db=74.61, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine +0.921 + 218.1276 0.921 74.61 C04020 (219.1343, 7772.37)(220.1374, 1404.23) FindByMolecularFeature C9 H18 N2 O4 2
N2-(D-1-Carboxyethyl)-L-lysine -3.496 N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=85.97, db=85.97, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine -3.496 - 218.1262 3.496 85.97 C04020 (217.1189, 14238.73)(218.1216, 1576.28) FindByMolecularFeature C9 H18 N2 O4 2
N2-Acetyl-L-aminoadipate -1.4735 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=80.55, db=80.55, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -1.4735 - 203.0791 1.4735 80.55 C12986 (202.0719, 6749.74)(203.0751, 948.23) FindByMolecularFeature C8 H13 N O5 2
N5-(L-1-Carboxyethyl)-L-ornithine N5-(L-1-Carboxyethyl)-L-ornithine [ C8 H16 N2 O4, overall=75.35, db=75.35, KEGG ID=C04210, METLIN ID=66140 ] N5-(L-1-Carboxyethyl)-L-ornithine + 204.112 1.143 75.35 C04210 (227.1049, 2723.61)(205.1193, 8487.67)(206.113, 618.31) FindByMolecularFeature C8 H16 N2 O4 2
N5-Ethyl-L-glutamine N5-Ethyl-L-glutamine [ C7 H14 N2 O3, overall=82.21, db=82.21, CAS ID=3081-61-6, KEGG ID=C01047, METLIN ID=65555 ] 3081-61-6 N5-Ethyl-L-glutamine + 174.1014 2.255 82.21 C01047 (197.0909, 2716.82)(175.1087, 19362.34)(176.1117, 1871.99) FindByMolecularFeature C7 H14 N2 O3 2
N6-(L-1,3-Dicarboxypropyl)-L-lysine N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=83.84, db=83.84, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ] 997-68-2 N6-(L-1,3-Dicarboxypropyl)-L-lysine + 276.1325 1.332 83.84 C00449 (259.1274, 4768.55)(277.1398, 22854.15)(278.1422, 3497.61) FindByMolecularFeature C11 H20 N2 O6 2
N6-(L-1,3-Dicarboxypropyl)-L-lysine -0.93799996 N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=81.52, db=81.52, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ] 997-68-2 N6-(L-1,3-Dicarboxypropyl)-L-lysine -0.93799996 - 322.1368 0.93799996 81.52 C00449 (321.1295, 6901.58)(322.1337, 1084.69) FindByMolecularFeature C11 H20 N2 O6 2
N6-Carbamoyl-DL-Lysine N6-Carbamoyl-DL-Lysine [ C7 H15 N3 O3, overall=71.61, db=71.61, METLIN ID=85017 ] N6-Carbamoyl-DL-Lysine + 189.1099 1.395 71.61 (212.0997, 12487.5)(213.0942, 2502.25)(190.117, 30856.35)(191.1186, 3084.27)(192.1222, 2557.96)(379.2298, 2091.16) FindByMolecularFeature C7 H15 N3 O3 2
N6-Methyl-2'-deoxyadenosine +1.0275 N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=93.17, db=93.17, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ] 2002-35-9 N6-Methyl-2'-deoxyadenosine +1.0275 + 265.1167 1.0275 93.17 C03795 (248.1129, 3377.01)(266.124, 30098.75)(267.1264, 4253.23)(268.131, 1524.27) FindByMolecularFeature C11 H15 N5 O3 2
NA NA [ C45 H53 N O14, overall=56.51, db=56.51, CAS ID=71610-00-9, METLIN ID=73572 ] 71610-00-9 NA - 831.348 6.625 56.51 (830.3408, 2466.85)(831.3459, 1412.67) FindByMolecularFeature C45 H53 N O14 2
NA -6.8830004 NA [ C45 H53 N O14, overall=54.93, db=54.93, CAS ID=71610-00-9, METLIN ID=73572 ] 71610-00-9 NA -6.8830004 - 831.3496 6.8830004 54.93 (830.3424, 2455.99)(831.3459, 1239.28) FindByMolecularFeature C45 H53 N O14 2
Nabam -0.8 Nabam [ C4 H8 N2 S4, overall=71.70, db=71.70, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -0.8 - 257.9621 0.8 71.7 C18748 (256.9548, 39288.06)(257.9558, 3332.63)(258.9568, 2470.61) FindByMolecularFeature C4 H8 N2 S4 2
Nabam -0.83650005 Nabam [ C4 H8 N2 S4, overall=74.18, db=74.18, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -0.83650005 - 211.9568 0.83650005 74.18 C18748 (210.9496, 21351.56)(211.9509, 1667.05)(212.9506, 1162.28)(270.9694, 1727.01)(256.955, 97270.52)(257.9565, 8924.62)(258.9549, 5258.15) FindByMolecularFeature C4 H8 N2 S4 2
Nabam -1.079 Nabam [ C4 H8 N2 S4, overall=58.21, db=58.21, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -1.079 - 257.9619 1.079 58.21 C18748 (256.9546, 22476.14)(257.9559, 1768.95) FindByMolecularFeature C4 H8 N2 S4 2
Nabam -1.3065 Nabam [ C4 H8 N2 S4, overall=58.67, db=58.67, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -1.3065 - 211.9566 1.3065 58.67 C18748 (210.949, 3864.07)(211.9506, 831.19)(256.9547, 18475.95)(257.9559, 1392.21) FindByMolecularFeature C4 H8 N2 S4 2
NAC-Diketide NAC-Diketide [ C15 H17 N O4 S, overall=92.31, db=92.31, KEGG ID=C12089, METLIN ID=69301 ] NAC-Diketide - 353.092 6.6835003 92.31 C12089 (352.0847, 15087.55)(353.088, 3069.1)(354.0874, 987.11) FindByMolecularFeature C15 H17 N O4 S 2
N-Acetyl-6-O-L-fucosyl-D-glucosamine N-Acetyl-6-O-L-fucosyl-D-glucosamine [ C14 H25 N O10, overall=79.64, db=79.64, CAS ID=109582-58-3, METLIN ID=58108, HMP ID=HMDB02220 ] 109582-58-3 N-Acetyl-6-O-L-fucosyl-D-glucosamine + 367.1477 0.938 79.64 (368.155, 21665.38)(369.1605, 3660.17) FindByMolecularFeature C14 H25 N O10 2 HMDB02220
N-Acetyl-8-O-methyl-Neuraminic acid N-Acetyl-8-O-methyl-Neuraminic acid [ C12 H21 N O9, overall=69.16, db=69.16, METLIN ID=5736, HMP ID=HMDB00769 ] N-Acetyl-8-O-methyl-Neuraminic acid + 323.1216 0.94200003 69.16 (346.106, 2684.88)(324.1289, 13214.71)(325.1359, 2534.51)(341.1526, 1606.2) FindByMolecularFeature C12 H21 N O9 2 HMDB00769
N-Acetyl-D-quinovosamine +1.1395 N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=70.85, db=70.85, KEGG ID=C15481, METLIN ID=70939 ] N-Acetyl-D-quinovosamine +1.1395 + 205.0962 1.1395 70.85 C15481 (206.1035, 14893.99)(207.1089, 1700.7) FindByMolecularFeature C8 H15 N O5 2
N-Acetyl-L-2-amino-6-oxopimelate -1.388 N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=47.35, db=47.35, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ] N-Acetyl-L-2-amino-6-oxopimelate -1.388 - 185.0701 1.388 47.35 C05539 (184.0655, 1984.21)(230.0671, 3773.1)(231.0619, 861.28) FindByMolecularFeature C9 H13 N O6 2
N-Acetyl-leucyl-leucine N-Acetyl-leucyl-leucine [ C14 H26 N2 O4, overall=54.71, db=54.71, KEGG ID=C11333, METLIN ID=68998 ] N-Acetyl-leucyl-leucine + 308.1722 4.2539997 54.71 C11333 (309.1794, 7384.02)(310.1761, 2212.38) FindByMolecularFeature C14 H26 N2 O4 2
N-Acetylmannosamine N-Acetylmannosamine [ C8 H15 N O6, overall=46.59, db=46.59, CAS ID=3615-17-6, KEGG ID=C00645, METLIN ID=6024, HMP ID=HMDB01129 ] 3615-17-6 N-Acetylmannosamine + 238.1139 5.4575005 46.59 C00645 (239.1212, 11176.49)(240.1248, 2273.04) FindByMolecularFeature C8 H15 N O6 2 HMDB01129
N-Acetylvanilalanine N-Acetylvanilalanine [ C12 H15 N O5, overall=51.00, db=51.00, METLIN ID=62449, HMP ID=HMDB11716 ] N-Acetylvanilalanine + 253.0974 3.2665 51 (254.1049, 3879.88)(255.0987, 1297.43)(271.1329, 2077.22) FindByMolecularFeature C12 H15 N O5 2 HMDB11716
Nafoxidine +5.8865 Nafoxidine [ C29 H31 N O2, overall=54.75, db=54.75, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine +5.8865 + 425.2388 5.8865 54.75 C14212 (443.2727, 23419.95)(444.2771, 7807.24)(868.5099, 2903.86) FindByMolecularFeature C29 H31 N O2 2
N-alpha-Acetyl-L-2,4-diaminobutyrate +3.2165 N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=45.41, db=45.41, KEGG ID=C19929, METLIN ID=73433 ] N-alpha-Acetyl-L-2,4-diaminobutyrate +3.2165 + 160.0851 3.2165 45.41 C19929 (183.0765, 7913.85)(184.0882, 1237.36)(343.1616, 1204.64)(161.0927, 9209.81)(338.2072, 1488.66) FindByMolecularFeature C6 H12 N2 O3 2
N-Benzoyl-4-hydroxyanthranilate N-Benzoyl-4-hydroxyanthranilate [ C14 H11 N O4, overall=74.27, db=74.27, KEGG ID=C04207, METLIN ID=66137 ] N-Benzoyl-4-hydroxyanthranilate + 257.0674 3.6805 74.27 C04207 (258.0746, 7337.51)(259.079, 1444.61) FindByMolecularFeature C14 H11 N O4 2
N-Benzoyl-D-arginine +3.4665 N-Benzoyl-D-arginine [ C13 H18 N4 O3, overall=76.36, db=76.36, KEGG ID=C03001, METLIN ID=65879 ] N-Benzoyl-D-arginine +3.4665 + 278.1369 3.4665 76.36 C03001 (279.1441, 12631.45)(280.1496, 1630.47) FindByMolecularFeature C13 H18 N4 O3 2
n-Butyl-2-cyanoacrylate +1.6370001 n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=61.14, db=61.14, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate +1.6370001 + 153.0793 1.6370001 61.14 C13415 (136.0758, 9986.36)(137.076, 1858.55)(154.0871, 5160.97)(171.1133, 3070.74) FindByMolecularFeature C8 H11 N O2 2
n-Butyl-2-cyanoacrylate +1.651 n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=42.69, db=42.69, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate +1.651 + 68.0265 1.651 42.69 C13415 (86.06, 2416.28)(154.0872, 2544.37) FindByMolecularFeature C8 H11 N O2 2
n-Butylbenzene +10.4405 n-Butylbenzene [ C10 H14, overall=86.61, db=86.61, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene +10.4405 + 134.11 10.4405 86.61 C18150 (135.1173, 17884.59)(136.1206, 1968.99) FindByMolecularFeature C10 H14 2
N-docosahexaenoyl glutamic acid N-docosahexaenoyl glutamic acid [ C27 H39 N O5, overall=76.52, db=76.52, Lipid ID=LMFA08020089, METLIN ID=75471 ] N-docosahexaenoyl glutamic acid + 457.2828 6.1035004 76.52 (458.2901, 8143.88)(459.2917, 2608.26) FindByMolecularFeature C27 H39 N O5 2 LMFA08020089
N-docosanoyl taurine N-docosanoyl taurine [ C24 H49 N O4 S, overall=36.97, db=36.97, Lipid ID=LMFA08020083, METLIN ID=75465 ] N-docosanoyl taurine + 469.3252 7.784 36.97 (470.3316, 3457.88)(471.3312, 1848.57) FindByMolecularFeature C24 H49 N O4 S 2 LMFA08020083
Nebramycin factor 5' Nebramycin factor 5' [ C19 H38 N6 O10, overall=59.52, db=59.52, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ] 51736-77-7 Nebramycin factor 5' + 527.2915 5.5775003 59.52 C18001 (528.2988, 3701.17)(529.303, 1601.02) FindByMolecularFeature C19 H38 N6 O10 2
Nedocromil Nedocromil [ C19 H17 N O7, overall=67.47, db=67.47, CAS ID=69049-73-6, KEGG ID=C07255, METLIN ID=1468 ] 69049-73-6 Nedocromil - 371.1028 4.9515 67.47 C07255 (370.0955, 5243.99)(371.0987, 1329.24) FindByMolecularFeature C19 H17 N O7 2
Nefazodone Nefazodone [ C25 H32 Cl N5 O2, overall=49.28, db=49.28, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ] 83366-66-9 Nefazodone + 469.2214 6.6604996 49.28 C07256 (492.2106, 4547.74)(470.2287, 14432.07)(471.2308, 4936.33)(472.2344, 1687.25) FindByMolecularFeature C25 H32 Cl N5 O2 2
Nefopam Nefopam [ C17 H19 N O, overall=82.63, db=82.63, CAS ID=13669-70-0, METLIN ID=1482 ] 13669-70-0 Nefopam + 275.1277 3.1615 82.63 (276.1349, 61046.73)(277.1382, 12218.44) FindByMolecularFeature C17 H19 N O 2
Nefopam +3.677 Nefopam [ C17 H19 N O, overall=46.87, db=46.87, CAS ID=13669-70-0, METLIN ID=1482 ] 13669-70-0 Nefopam +3.677 + 253.1443 3.677 46.87 (276.1359, 2060.16)(254.1518, 8220.27)(255.1486, 1126.1) FindByMolecularFeature C17 H19 N O 2
Nefopam +3.829 Nefopam [ C17 H19 N O, overall=19.38, db=19.38, CAS ID=13669-70-0, METLIN ID=1482 ] 13669-70-0 Nefopam +3.829 + 253.1435 3.829 19.38 (276.1331, 6480.57)(254.1507, 60616.18) FindByMolecularFeature C17 H19 N O 2
Ne-Methyl-L-lysine Ne-Methyl-L-lysine [ C7 H16 N2 O2, overall=43.23, db=43.23, CAS ID=7622-29-9, KEGG ID=C02728, METLIN ID=49 ] 7622-29-9 Ne-Methyl-L-lysine + 165.0744 1.3935001 43.23 C02728 (166.0823, 1622.75)(183.1113, 2489.58)(331.1548, 1816.13) FindByMolecularFeature C7 H16 N2 O2 2
Neoilludin A -6.2244997 Neoilludin A [ C15 H22 O6, overall=47.16, db=47.16, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A -6.2244997 - 298.1406 6.2244997 47.16 C19956 (297.134, 1782.91)(343.1376, 1156.08) FindByMolecularFeature C15 H22 O6 2
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine +1.3135 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine [ C7 H10 N4 O, overall=43.88, db=43.88, KEGG ID=C19872, METLIN ID=73404 ] N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine +1.3135 + 166.0846 1.3135 43.88 C19872 (167.0919, 15330.44)(184.1181, 5614.42) FindByMolecularFeature C7 H10 N4 O 2
N-Glycolylneuraminic acid N-Glycolylneuraminic acid [ C11 H19 N O10, overall=77.78, db=77.78, CAS ID=1113-83-3, KEGG ID=C03410, METLIN ID=3580, HMP ID=HMDB00833 ] 1113-83-3 N-Glycolylneuraminic acid - 371.1069 1.379 77.78 C03410 (370.0996, 12932.85)(371.1039, 2245.94)(372.1074, 1518.65) FindByMolecularFeature C11 H19 N O10 2 HMDB00833
NH-DVal(NMe)-Val-OMe NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=74.35, db=74.35, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe + 244.1792 3.933 74.35 (245.1865, 6914.93)(246.1881, 1417.89) FindByMolecularFeature C12 H24 N2 O3 2
NH-DVal(NMe)-Val-OMe +1.7735 NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=56.16, db=56.16, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe +1.7735 + 244.1791 1.7735 56.16 (245.1864, 5672.56)(246.1872, 1772.36) FindByMolecularFeature C12 H24 N2 O3 2
NH-DVal(NMe)-Val-OMe +1.872 NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=58.98, db=58.98, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe +1.872 + 244.179 1.872 58.98 (245.1863, 4891.89)(246.1881, 1581.45) FindByMolecularFeature C12 H24 N2 O3 2
Nicotinamide riboside Nicotinamide riboside [ C11 H15 N2 O5, overall=90.86, db=90.86, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ] 1341-23-7 Nicotinamide riboside + 254.0911 4.5165 90.86 C03150 (277.0804, 6514.38)(255.0984, 52417.36)(256.1028, 7359.67)(257.1014, 2358.2) FindByMolecularFeature C11 H15 N2 O5 2 HMDB00855
Niddamycin Niddamycin [ C39 H63 N O14, overall=54.04, db=54.04, CAS ID=20283-69-6, KEGG ID=C12152, METLIN ID=69327 ] 20283-69-6 Niddamycin - 769.4254 0.893 54.04 C12152 (768.4181, 4378.82)(769.4374, 1634.52)(770.4155, 3478.14) FindByMolecularFeature C39 H63 N O14 2
Niguldipine Niguldipine [ C36 H39 N3 O6, overall=61.26, db=61.26, CAS ID=102993-22-6, KEGG ID=C11236, METLIN ID=68934 ] 102993-22-6 Niguldipine + 609.288 6.916 61.26 C11236 (610.2931, 4392.11)(611.2978, 1915.54)(1219.5787, 2319.79)(1220.581, 2022.37) FindByMolecularFeature C36 H39 N3 O6 2
Nimustine Nimustine [ C9 H13 Cl N6 O2, overall=42.63, db=42.63, CAS ID=42471-28-3, METLIN ID=44117 ] 42471-28-3 Nimustine + 272.0792 1.609 42.63 (295.0669, 5088.48)(273.089, 3391.71) FindByMolecularFeature C9 H13 Cl N6 O2 2
N-isovalerylglycine -3.5895 N-isovalerylglycine [ C7 H13 N O3, overall=73.45, db=73.45, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine -3.5895 - 159.0895 3.5895 73.45 (158.0822, 5677.36)(159.0854, 908.46) FindByMolecularFeature C7 H13 N O3 2
Nitramine +4.4595003 Nitramine [ C10 H19 N O, overall=93.78, db=93.78, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ] 49620-06-6 Nitramine +4.4595003 + 169.1477 4.4595003 93.78 C10163 (170.1546, 3166.8)(187.1816, 327031.12)(188.1844, 39979.6)(189.1874, 3097.52) FindByMolecularFeature C10 H19 N O 2
Nitroprusside Nitroprusside [ C5 Fe N6 O, overall=47.13, db=47.13, CAS ID=15078-28-1, KEGG ID=C07269, METLIN ID=2462 ] 15078-28-1 Nitroprusside - 273.974 0.701 47.13 C07269 (272.9665, 4021.29)(254.9562, 2402.47) FindByMolecularFeature C5 Fe N6 O 2
N'-Nitrosoanabasine +1.14 N'-Nitrosoanabasine [ C10 H13 N3 O, overall=47.44, db=47.44, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine +1.14 + 208.1326 1.14 47.44 C19477 (209.1395, 16483.75)(417.2707, 2005.7) FindByMolecularFeature C10 H13 N3 O 2
N-Nitrosoguvacine N-Nitrosoguvacine [ C6 H8 N2 O3, overall=85.21, db=85.21, CAS ID=55557-01-2, KEGG ID=C19481, METLIN ID=73175 ] 55557-01-2 N-Nitrosoguvacine + 156.0541 1.04 85.21 C19481 (335.0942, 1739.24)(157.0614, 26123.15)(158.0635, 1991.1) FindByMolecularFeature C6 H8 N2 O3 2
N-Nitroso-N-methylurethane N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=47.28, db=47.28, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ] 615-53-2 N-Nitroso-N-methylurethane + 132.0537 1.3195 47.28 C19301 (115.0502, 7710.77)(155.0431, 7790.73)(133.061, 17922.6) FindByMolecularFeature C4 H8 N2 O3 2
N'-Nitrosonornicotine N'-Nitrosonornicotine [ C9 H11 N3 O, overall=58.86, db=58.86, CAS ID=16543-55-8, KEGG ID=C16452, METLIN ID=71204 ] 16543-55-8 N'-Nitrosonornicotine + 177.0893 3.589 58.86 C16452 (195.1229, 14896.5)(196.1223, 2222.88)(197.1293, 14696.89)(355.1863, 6377.53)(356.1879, 1983.76)(357.1813, 1672.27) FindByMolecularFeature C9 H11 N3 O 2
N-oleoyl glutamic acid N-oleoyl glutamic acid [ C23 H41 N O5, overall=75.12, db=75.12, Lipid ID=LMFA08020088, METLIN ID=75470 ] N-oleoyl glutamic acid + 411.2985 8.3505 75.12 (412.3058, 16899.17)(413.3076, 5257.11) FindByMolecularFeature C23 H41 N O5 2 LMFA08020088
N-oleoyl tyrosine N-oleoyl tyrosine [ C27 H43 N O4, overall=73.34, db=73.34, Lipid ID=LMFA08020099, METLIN ID=75481 ] N-oleoyl tyrosine + 467.3001 6.851 73.34 (468.3066, 5644.92)(469.3109, 1809.19) FindByMolecularFeature C27 H43 N O4 2 LMFA08020099
Norethindrone Norethindrone [ C20 H26 O2, overall=53.88, db=53.88, Lipid ID=LMST02030097, CAS ID=68-22-4, KEGG ID=C05028, METLIN ID=1046 ] 68-22-4 Norethindrone + 320.1732 5.7955 53.88 C05028 (321.1805, 5124.67)(322.1887, 1910.06) FindByMolecularFeature C20 H26 O2 2 LMST02030097
Noroxymorphone Noroxymorphone [ C16 H17 N O4, overall=51.85, db=51.85, CAS ID=33522-95-1, METLIN ID=1424 ] 33522-95-1 Noroxymorphone + 287.1174 3.6925 51.85 (288.1243, 4642.09)(289.1236, 1833.96)(305.1508, 1794.0) FindByMolecularFeature C16 H17 N O4 2
Noruron +4.244 Noruron [ C13 H22 N2 O, overall=75.37, db=75.37, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ] 18530-56-8 Noruron +4.244 + 244.155 4.244 75.37 C19111 (245.1623, 8464.72)(246.1675, 1719.08) FindByMolecularFeature C13 H22 N2 O 2
N-palmitoyl glycine N-palmitoyl glycine [ C18 H35 N O3, overall=57.71, db=57.71, Lipid ID=LMFA08020079, METLIN ID=75464 ] N-palmitoyl glycine + 313.2618 12.5665 57.71 (314.2691, 4218.46)(315.2713, 2568.75) FindByMolecularFeature C18 H35 N O3 2 LMFA08020079
n-Propyl gallate +3.068 n-Propyl gallate [ C10 H12 O5, overall=41.31, db=41.31, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ] 121-79-9 n-Propyl gallate +3.068 + 212.0698 3.068 41.31 C11155 (235.0631, 1752.51)(213.0779, 2030.7)(230.1035, 10314.72) FindByMolecularFeature C10 H12 O5 2
n-Propyl gallate +3.4695 n-Propyl gallate [ C10 H12 O5, overall=42.26, db=42.26, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ] 121-79-9 n-Propyl gallate +3.4695 + 229.0988 3.4695 42.26 C11155 (252.0856, 2211.58)(230.1034, 4169.73)(459.2068, 3825.49)(460.2091, 1172.44) FindByMolecularFeature C10 H12 O5 2
NSC 23766 +6.6975 NSC 23766 [ C24 H35 N7, overall=29.51, db=29.51, CAS ID=1177865-17-6, METLIN ID=45485 ] 1177865-17-6 NSC 23766 +6.6975 + 426.2473 6.6975 29.51 (444.2816, 6483.59)(870.5276, 5746.81)(871.5324, 2410.95) FindByMolecularFeature C24 H35 N7 2
N-stearoyl tyrosine +7.4405003 N-stearoyl tyrosine [ C27 H45 N O4, overall=73.11, db=73.11, Lipid ID=LMFA08020100, METLIN ID=75482 ] N-stearoyl tyrosine +7.4405003 + 447.3347 7.4405003 73.11 (448.3418, 5476.37)(449.3463, 2014.3) FindByMolecularFeature C27 H45 N O4 2 LMFA08020100
N-stearoyl valine +13.541 N-stearoyl valine [ C23 H45 N O3, overall=47.62, db=47.62, Lipid ID=LMFA08020122, METLIN ID=75504 ] N-stearoyl valine +13.541 + 383.3404 13.541 47.62 (406.3316, 2102.61)(384.3472, 2502.9) FindByMolecularFeature C23 H45 N O3 2 LMFA08020122
N-tert-Butyloxycarbonyl-deacetyl-leupeptin N-tert-Butyloxycarbonyl-deacetyl-leupeptin [ C23 H44 N6 O5, overall=74.40, db=74.40, KEGG ID=C11604, METLIN ID=69125 ] N-tert-Butyloxycarbonyl-deacetyl-leupeptin - 484.3377 8.895 74.4 C11604 (483.3304, 4045.21)(484.3335, 1390.15) FindByMolecularFeature C23 H44 N6 O5 2
N-tetradecanoyl-L-Homoserine lactone +9.4875 N-tetradecanoyl-L-Homoserine lactone [ C18 H33 N O3, overall=10.76, db=10.76, CAS ID=202284-87-5, METLIN ID=64716 ] 202284-87-5 N-tetradecanoyl-L-Homoserine lactone +9.4875 + 311.2428 9.4875 10.76 (334.2307, 1723.74)(312.2517, 1586.29) FindByMolecularFeature C18 H33 N O3 2
N-tridecanoyl-L-Homserine lactone N-tridecanoyl-L-Homserine lactone [ C17 H31 N O3, overall=76.29, db=76.29, CAS ID=878627-21-5, METLIN ID=45458 ] 878627-21-5 N-tridecanoyl-L-Homserine lactone + 314.2563 7.816 76.29 (315.2635, 4688.31)(316.2673, 1214.07) FindByMolecularFeature C17 H31 N O3 2
N-undecanoyl-L-Homoserine lactone +5.351 N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=85.81, db=85.81, CAS ID=216596-71-3, METLIN ID=45719 ] 216596-71-3 N-undecanoyl-L-Homoserine lactone +5.351 + 286.2261 5.351 85.81 (287.2333, 15951.44)(288.2365, 2562.43) FindByMolecularFeature C15 H27 N O3 2
N-undecanoyl-L-Homoserine lactone +6.4849997 N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=83.51, db=83.51, CAS ID=216596-71-3, METLIN ID=45719 ] 216596-71-3 N-undecanoyl-L-Homoserine lactone +6.4849997 + 286.2261 6.4849997 83.51 (287.2333, 11578.47)(288.2361, 2357.38) FindByMolecularFeature C15 H27 N O3 2
NVP-BEZ235 NVP-BEZ235 [ C30 H23 N5 O, overall=46.05, db=46.05, CAS ID=915019-65-7, METLIN ID=64764 ] 915019-65-7 NVP-BEZ235 + 486.2136 3.3175 46.05 (487.2214, 10185.09)(488.2234, 1565.89)(973.4303, 3150.41) FindByMolecularFeature C30 H23 N5 O 2
Nylidrin Nylidrin [ C19 H25 N O2, overall=61.02, db=61.02, CAS ID=447-41-6, METLIN ID=44156 ] 447-41-6 Nylidrin + 299.1858 4.494 61.02 (322.1761, 2150.55)(300.1937, 5778.43)(301.2027, 1774.14) FindByMolecularFeature C19 H25 N O2 2
O-?-D-Xylosylzeatin +1.383 O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=65.03, db=65.03, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ] O-?-D-Xylosylzeatin +1.383 + 351.1538 1.383 65.03 C03300 (352.161, 6824.24)(353.1657, 2029.53) FindByMolecularFeature C15 H21 N5 O5 2
O-?-D-Xylosylzeatin +1.6285 O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=53.83, db=53.83, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ] O-?-D-Xylosylzeatin +1.6285 + 351.1527 1.6285 53.83 C03300 (374.1475, 1390.56)(352.16, 3121.15)(353.1646, 1708.82)(369.1886, 2549.54) FindByMolecularFeature C15 H21 N5 O5 2
O6-Methyl-2'-deoxyguanosine O6-Methyl-2'-deoxyguanosine [ C11 H15 N5 O4, overall=76.49, db=76.49, KEGG ID=C05031, METLIN ID=66286 ] O6-Methyl-2'-deoxyguanosine + 281.1133 1.698 76.49 C05031 (282.1206, 22986.5)(283.1246, 4000.97) FindByMolecularFeature C11 H15 N5 O4 2
O6-Methyl-2'-deoxyguanosine +0.93050003 O6-Methyl-2'-deoxyguanosine [ C11 H15 N5 O4, overall=53.67, db=53.67, KEGG ID=C05031, METLIN ID=66286 ] O6-Methyl-2'-deoxyguanosine +0.93050003 + 281.1119 0.93050003 53.67 C05031 (282.1191, 7921.68)(283.1275, 2198.06) FindByMolecularFeature C11 H15 N5 O4 2
Octanoic acid, 3-amino-, (1)- +1.4785 Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=81.21, db=81.21, Lipid ID=LMFA01100020, METLIN ID=74873 ] Octanoic acid, 3-amino-, (1)- +1.4785 + 159.1262 1.4785 81.21 (160.1335, 12566.22)(161.1363, 1727.12) FindByMolecularFeature C8 H17 N O2 2 LMFA01100020
Octopine Octopine [ C9 H18 N4 O4, overall=67.59, db=67.59, CAS ID=34522-32-2, KEGG ID=C04137, METLIN ID=3377 ] 34522-32-2 Octopine + 246.1286 1.0565 67.59 C04137 (229.1263, 1866.27)(247.1405, 15621.53)(248.142, 1866.14)(249.137, 1841.71) FindByMolecularFeature C9 H18 N4 O4 2
O-Desacetylcephalothin O-Desacetylcephalothin [ C14 H14 N2 O5 S2, overall=38.07, db=38.07, CAS ID=5935-65-9, METLIN ID=1639 ] 5935-65-9 O-Desacetylcephalothin - 354.0375 3.2624998 38.07 (353.0301, 1360.07)(399.0345, 1415.33) FindByMolecularFeature C14 H14 N2 O5 S2 2
O-Desmethylverapamil +7.807 O-Desmethylverapamil [ C26 H36 N2 O4, overall=71.97, db=71.97, CAS ID=67018-80-8, METLIN ID=3012 ] 67018-80-8 O-Desmethylverapamil +7.807 + 440.2676 7.807 71.97 (463.2645, 2020.86)(441.2749, 11822.48)(442.2777, 4469.71) FindByMolecularFeature C26 H36 N2 O4 2
Olanzapine +1.8765 Olanzapine [ C17 H20 N4 S, overall=67.84, db=67.84, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +1.8765 + 334.1245 1.8765 67.84 C07322 (335.1318, 23585.79)(336.1346, 4142.15) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012
Olanzapine +3.1304998 Olanzapine [ C17 H20 N4 S, overall=58.72, db=58.72, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +3.1304998 + 312.1425 3.1304998 58.72 C07322 (335.1318, 52683.6)(336.1367, 8051.09)(313.1492, 5163.3)(330.1762, 6536.38)(331.1778, 1786.61) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012
Olanzapine -1.62 Olanzapine [ C17 H20 N4 S, overall=47.25, db=47.25, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine -1.62 - 312.1417 1.62 47.25 C07322 (311.1349, 2560.81)(357.1394, 2913.77) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012
Oleoyl Ethyl Amide Oleoyl Ethyl Amide [ C20 H39 N O, overall=82.51, db=82.51, CAS ID=85075-82-7, METLIN ID=44905 ] 85075-82-7 Oleoyl Ethyl Amide + 309.3039 13.644501 82.51 (310.3112, 9877.07)(311.3135, 2386.02) FindByMolecularFeature C20 H39 N O 2
Oligomycin B Oligomycin B [ C45 H72 O12, overall=65.83, db=65.83, CAS ID=11050-94-5, KEGG ID=C11312, METLIN ID=68982 ] 11050-94-5 Oligomycin B - 864.5244 9.710501 65.83 C11312 (863.5171, 1868.0)(864.5204, 1264.16)(865.5172, 1100.47) FindByMolecularFeature C45 H72 O12 2
Olomoucine +1.683 Olomoucine [ C15 H18 N6 O, overall=81.76, db=81.76, CAS ID=101622-51-9, METLIN ID=45229 ] 101622-51-9 Olomoucine +1.683 + 298.1532 1.683 81.76 (299.1604, 16922.17)(300.1633, 3509.04) FindByMolecularFeature C15 H18 N6 O 2
Olprinone Olprinone [ C14 H10 N4 O, overall=50.23, db=50.23, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ] 119615-63-3 Olprinone + 267.1129 4.1245 50.23 C13546 (268.1202, 7893.97)(269.1186, 3376.3) FindByMolecularFeature C14 H10 N4 O 2
omega-Carboxy-N-acetyl-LTE4 omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=45.57, db=45.57, KEGG ID=C11629, METLIN ID=69140 ] omega-Carboxy-N-acetyl-LTE4 - 557.2254 7.2565002 45.57 C11629 (556.2181, 6508.47)(557.2224, 1960.45) FindByMolecularFeature C25 H37 N O8 S 2
Orsellinic Acid, Ethyl Ester Orsellinic Acid, Ethyl Ester [ C10 H12 O4, overall=76.25, db=76.25, CAS ID=2524-37-0, METLIN ID=43800 ] 2524-37-0 Orsellinic Acid, Ethyl Ester + 196.0744 5.0755 76.25 (179.0712, 1983.14)(219.0634, 7305.63)(197.0815, 25845.89)(198.0844, 3085.8)(214.1083, 53471.37)(215.1134, 5088.52) FindByMolecularFeature C10 H12 O4 2
Orsellinic Acid, Ethyl Ester +3.979 Orsellinic Acid, Ethyl Ester [ C10 H12 O4, overall=43.64, db=43.64, CAS ID=2524-37-0, METLIN ID=43800 ] 2524-37-0 Orsellinic Acid, Ethyl Ester +3.979 + 196.0739 3.979 43.64 (197.0802, 3738.7)(198.081, 1923.55)(214.1083, 3814.63) FindByMolecularFeature C10 H12 O4 2
Orthoform +3.3585 Orthoform [ C8 H9 N O3, overall=46.36, db=46.36, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform +3.3585 + 167.0582 3.3585 46.36 C14171 (168.066, 2950.83)(352.1482, 1618.82)(335.1198, 1407.83) FindByMolecularFeature C8 H9 N O3 2
Oseltamivir Oseltamivir [ C16 H28 N2 O4, overall=58.62, db=58.62, CAS ID=196618-13-0, KEGG ID=C08092, METLIN ID=66811 ] 196618-13-0 Oseltamivir + 312.203 5.5975 58.62 C08092 (313.2103, 30931.03)(314.2129, 2709.85) FindByMolecularFeature C16 H28 N2 O4 2
Otonecine -5.4885 Otonecine [ C9 H15 N O3, overall=70.35, db=70.35, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine -5.4885 - 185.105 5.4885 70.35 C10356 (184.0977, 6527.63)(185.1007, 1288.31) FindByMolecularFeature C9 H15 N O3 2
Ovaliflavanone C Ovaliflavanone C [ C21 H20 O5, overall=86.92, db=86.92, Lipid ID=LMPK12140069, METLIN ID=52559 ] Ovaliflavanone C + 352.1311 1.3989999 86.92 (353.1384, 69579.57)(354.1422, 12519.08)(355.1475, 5195.53) FindByMolecularFeature C21 H20 O5 2 LMPK12140069
Oxyayanin-B -3.7849998 Oxyayanin-B [ C18 H16 O8, overall=68.82, db=68.82, Lipid ID=LMPK12113001, KEGG ID=C10116, METLIN ID=51413 ] Oxyayanin-B -3.7849998 - 360.0869 3.7849998 68.82 C10116 (359.0796, 9108.26)(360.0836, 1796.92) FindByMolecularFeature C18 H16 O8 2 LMPK12113001
PA(18:2(9Z,12Z)/12:0) +12.2705 PA(18:2(9Z,12Z)/12:0) [ C33 H61 O8 P, overall=63.69, db=63.69, Lipid ID=LMGP10010338, METLIN ID=81504 ] PA(18:2(9Z,12Z)/12:0) +12.2705 + 638.3914 12.2705 63.69 (639.3987, 5343.75)(640.3986, 2002.18) FindByMolecularFeature C33 H61 O8 P 2 LMGP10010338
PA(19:0/0:0) PA(19:0/0:0) [ C22 H45 O7 P, overall=61.89, db=61.89, Lipid ID=LMGP10050034, METLIN ID=82353 ] PA(19:0/0:0) - 452.2936 7.1844997 61.89 (451.2863, 3594.39)(452.2901, 1021.18)(453.2845, 3714.0)(454.2886, 1091.38) FindByMolecularFeature C22 H45 O7 P 2 LMGP10050034
PA(O-18:0/22:2(13Z,16Z)) PA(O-18:0/22:2(13Z,16Z)) [ C43 H83 O7 P, overall=39.64, db=39.64, Lipid ID=LMGP10020040, METLIN ID=82186 ] PA(O-18:0/22:2(13Z,16Z)) + 742.5898 0.9045 39.64 (765.5795, 17498.68)(760.6231, 16107.4) FindByMolecularFeature C43 H83 O7 P 2 LMGP10020040
PA(O-20:0/0:0) PA(O-20:0/0:0) [ C23 H49 O6 P, overall=28.88, db=28.88, Lipid ID=LMGP10060003, METLIN ID=82358 ] PA(O-20:0/0:0) + 452.324 7.7785 28.88 (453.3318, 2952.56)(454.3313, 1930.19) FindByMolecularFeature C23 H49 O6 P 2 LMGP10060003
Pandaroside A Pandaroside A [ C41 H64 O15, overall=46.46, db=46.46, Lipid ID=LMST05050003, METLIN ID=84923 ] Pandaroside A + 796.4291 10.0135 46.46 (797.4364, 12133.86)(798.439, 6252.1) FindByMolecularFeature C41 H64 O15 2 LMST05050003
para-Anisidine +1.6730001 para-Anisidine [ C7 H9 N O, overall=86.16, db=86.16, CAS ID=104-94-9, KEGG ID=C19326, METLIN ID=73035 ] 104-94-9 para-Anisidine +1.6730001 + 106.0418 1.6730001 86.16 C19326 (124.0758, 47528.13)(125.079, 4886.86)(230.1156, 4243.16) FindByMolecularFeature C7 H9 N O 2
Parathion Parathion [ C10 H14 N O5 P S, overall=22.46, db=22.46, CAS ID=56-38-2, KEGG ID=C06604, METLIN ID=58039, HMP ID=HMDB01355 ] 56-38-2 Parathion - 245.0324 0.9625 22.46 C06604 (244.0265, 8308.15)(304.0496, 5784.51)(290.0289, 14877.71) FindByMolecularFeature C10 H14 N O5 P S 2 HMDB01355
PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C44 H75 N O8 P, overall=43.46, db=43.46, KEGG ID=C00157, METLIN ID=59653, HMP ID=HMDB08207 ] PC(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) + 758.4909 0.9055 43.46 C00157 (781.4803, 9983.96)(776.5244, 10714.35) FindByMolecularFeature C44 H75 N O8 P 2 HMDB08207
PC(8:0/7:0)[U] PC(8:0/7:0)[U] [ C23 H47 N O8 P, overall=81.87, db=81.87, Lipid ID=LMGP01011250, METLIN ID=39984 ] PC(8:0/7:0)[U] + 478.2713 5.768 81.87 (479.2788, 1997.07)(496.3051, 241004.34)(497.308, 42420.89)(498.3104, 2649.29)(974.5748, 3799.04)(975.5756, 2073.74)(976.5846, 1303.43) FindByMolecularFeature C23 H47 N O8 P 2 LMGP01011250
p-Coumaroylagmatine p-Coumaroylagmatine [ C14 H20 N4 O2, overall=44.34, db=44.34, KEGG ID=C04498, METLIN ID=66195 ] p-Coumaroylagmatine + 276.1576 6.634 44.34 C04498 (299.1469, 2862.3)(294.1911, 1605.91) FindByMolecularFeature C14 H20 N4 O2 2
p-Coumaroylputrescine +1.3975 p-Coumaroylputrescine [ C13 H18 N2 O2, overall=46.34, db=46.34, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine +1.3975 + 234.1364 1.3975 46.34 C18326 (257.1236, 2564.01)(235.1454, 3260.21)(252.1712, 5567.89) FindByMolecularFeature C13 H18 N2 O2 2
PE(13:0/0:0) PE(13:0/0:0) [ C18 H38 N O7 P, overall=38.53, db=38.53, Lipid ID=LMGP02050007, METLIN ID=46713 ] PE(13:0/0:0) + 433.2174 1.3875 38.53 (434.2247, 14771.92)(435.2232, 4002.16)(436.2371, 3797.04) FindByMolecularFeature C18 H38 N O7 P 2 LMGP02050007
PE(15:1(9Z)/0:0) +6.6435003 PE(15:1(9Z)/0:0) [ C20 H40 N O7 P, overall=71.94, db=71.94, Lipid ID=LMGP02050015, METLIN ID=77681 ] PE(15:1(9Z)/0:0) +6.6435003 + 437.2546 6.6435003 71.94 (455.2886, 8382.29)(456.2842, 1928.93)(892.542, 2683.01)(893.5431, 1246.76) FindByMolecularFeature C20 H40 N O7 P 2 LMGP02050015
PE(18:2(9Z,12Z)/0:0) -7.3719997 PE(18:2(9Z,12Z)/0:0) [ C23 H44 N O7 P, overall=49.84, db=49.84, Lipid ID=LMGP02050011, METLIN ID=77677 ] PE(18:2(9Z,12Z)/0:0) -7.3719997 - 477.2897 7.3719997 49.84 (476.2825, 2993.7)(477.286, 928.4) FindByMolecularFeature C23 H44 N O7 P 2 LMGP02050011
PE(24:0/22:4(7Z,10Z,13Z,16Z)) PE(24:0/22:4(7Z,10Z,13Z,16Z)) [ C51 H94 N O8 P, overall=57.22, db=57.22, KEGG ID=C00350, METLIN ID=61120, HMP ID=HMDB09735 ] PE(24:0/22:4(7Z,10Z,13Z,16Z)) - 879.6708 13.723499 57.22 C00350 (878.6635, 2433.0)(879.6637, 1181.06) FindByMolecularFeature C51 H94 N O8 P 2 HMDB09735
PE(9:0/9:0)[U] +5.903 PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=69.54, db=69.54, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] +5.903 + 495.2975 5.903 69.54 (496.3048, 16777.95)(497.3064, 2982.45) FindByMolecularFeature C23 H46 N O8 P 2 LMGP02010285
PE(P-16:0/22:1(13Z)) PE(P-16:0/22:1(13Z)) [ C43 H84 N O7 P, overall=34.54, db=34.54, METLIN ID=62167, HMP ID=HMDB11356 ] PE(P-16:0/22:1(13Z)) + 757.6016 0.9015 34.54 (780.5913, 7053.93)(775.6345, 5253.87) FindByMolecularFeature C43 H84 N O7 P 2 HMDB11356
Penciclovir Penciclovir [ C10 H15 N5 O3, overall=66.45, db=66.45, CAS ID=39809-25-1, KEGG ID=C07417, METLIN ID=2651 ] 39809-25-1 Penciclovir + 270.1442 1.1935 66.45 C07417 (271.1515, 20236.66)(272.1506, 2658.95)(273.1485, 1846.16) FindByMolecularFeature C10 H15 N5 O3 2
Pendimethalin Pendimethalin [ C13 H19 N3 O4, overall=68.34, db=68.34, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ] 40487-42-1 Pendimethalin + 281.1384 4.073 68.34 C11019 (304.1315, 1343.93)(282.1455, 25156.56)(283.1426, 5430.89) FindByMolecularFeature C13 H19 N3 O4 2
Penicillenic acid Penicillenic acid [ C9 H12 N2 O4 S, overall=47.62, db=47.62, CAS ID=10250-99-4, KEGG ID=C11747, METLIN ID=69194 ] 10250-99-4 Penicillenic acid + 244.0528 3.414 47.62 C11747 (267.041, 2733.95)(245.0608, 2501.7) FindByMolecularFeature C9 H12 N2 O4 S 2
Penicillic acid +3.524 Penicillic acid [ C8 H10 O4, overall=41.29, db=41.29, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid +3.524 + 170.0585 3.524 41.29 C19495 (153.0544, 3024.55)(171.0663, 3689.25) FindByMolecularFeature C8 H10 O4 2
Penicillic acid -1.386 Penicillic acid [ C8 H10 O4, overall=47.51, db=47.51, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid -1.386 - 170.0576 1.386 47.51 C19495 (169.0473, 1321.96)(229.0719, 6782.47)(215.056, 5195.23)(216.0554, 1552.91) FindByMolecularFeature C8 H10 O4 2
Penicilloate Penicilloate [ C20 H25 N5 O7 S, overall=65.47, db=65.47, CAS ID=, METLIN ID=1225 ] Penicilloate + 496.177 1.6305001 65.47 (497.1843, 91950.91)(498.1876, 18987.12)(499.1948, 6895.72) FindByMolecularFeature C20 H25 N5 O7 S 2
PE-NMe(O-14:0/O-14:0) PE-NMe(O-14:0/O-14:0) [ C34 H72 N O6 P, overall=54.91, db=54.91, Lipid ID=LMGP02040010, METLIN ID=40770 ] PE-NMe(O-14:0/O-14:0) + 643.4883 12.4805 54.91 (644.4956, 12469.6)(645.497, 4266.16) FindByMolecularFeature C34 H72 N O6 P 2 LMGP02040010
Pentacarboxyl porphyrinogen III Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=80.55, db=80.55, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ] Pentacarboxyl porphyrinogen III + 700.2761 3.7845001 80.55 (701.2834, 26927.58)(702.2867, 7707.69)(703.2907, 2060.87) FindByMolecularFeature C37 H40 N4 O10 2 HMDB01957
Pergolide Pergolide [ C19 H26 N2 S, overall=58.60, db=58.60, CAS ID=66104-22-1, KEGG ID=C07425, METLIN ID=1787 ] 66104-22-1 Pergolide + 314.1843 4.0835 58.6 C07425 (315.1915, 9614.83)(316.1953, 2306.2)(317.1824, 2850.72) FindByMolecularFeature C19 H26 N2 S 2
Pergolide +3.5974998 Pergolide [ C19 H26 N2 S, overall=46.95, db=46.95, CAS ID=66104-22-1, KEGG ID=C07425, METLIN ID=1787 ] 66104-22-1 Pergolide +3.5974998 + 314.1812 3.5974998 46.95 C07425 (337.1671, 2581.17)(315.1885, 3333.37) FindByMolecularFeature C19 H26 N2 S 2
Perindoprilat lactam A +4.364 Perindoprilat lactam A [ C17 H26 N2 O4, overall=77.94, db=77.94, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +4.364 + 322.1895 4.364 77.94 (323.1968, 20998.61)(324.1985, 5108.6)(340.2221, 1221.38) FindByMolecularFeature C17 H26 N2 O4 2
Perindoprilat lactam A +6.462 Perindoprilat lactam A [ C17 H26 N2 O4, overall=78.13, db=78.13, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +6.462 + 344.1713 6.462 78.13 (345.179, 10575.9)(346.1826, 2625.36) FindByMolecularFeature C17 H26 N2 O4 2
Perindoprilat lactam A +6.4985 Perindoprilat lactam A [ C17 H26 N2 O4, overall=80.71, db=80.71, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +6.4985 + 344.1714 6.4985 80.71 (345.1787, 8845.41)(346.1825, 2090.84) FindByMolecularFeature C17 H26 N2 O4 2
Perindoprilat lactam A -6.4379997 Perindoprilat lactam A [ C17 H26 N2 O4, overall=68.69, db=68.69, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A -6.4379997 - 322.1883 6.4379997 68.69 (321.1811, 5667.11)(322.1857, 1636.61)(367.1856, 1245.34) FindByMolecularFeature C17 H26 N2 O4 2
PF-622 PF-622 [ C21 H22 N4 O, overall=74.60, db=74.60, CAS ID=898235-65-9, METLIN ID=64709 ] 898235-65-9 PF-622 - 392.1864 7.7854996 74.6 (391.1791, 6686.11)(392.183, 1524.82) FindByMolecularFeature C21 H22 N4 O 2
PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H73 O10 P, overall=62.46, db=62.46, Lipid ID=LMGP04010898, METLIN ID=79723 ] PG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 814.4764 9.9995 62.46 (815.4837, 6128.6)(816.4882, 3391.25) FindByMolecularFeature C44 H73 O10 P 2 LMGP04010898
PG(18:2(9Z,12Z)/0:0) PG(18:2(9Z,12Z)/0:0) [ C24 H45 O9 P, overall=61.53, db=61.53, Lipid ID=LMGP04050014, METLIN ID=80002 ] PG(18:2(9Z,12Z)/0:0) - 554.285 7.7635 61.53 (553.2777, 2717.0)(554.2805, 1192.75) FindByMolecularFeature C24 H45 O9 P 2 LMGP04050014
PG(O-16:0/20:2(11Z,14Z)) PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=93.34, db=93.34, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) - 806.5659 9.232 93.34 (805.5586, 15517.09)(806.5614, 7855.47)(807.5639, 2211.22) FindByMolecularFeature C42 H81 O9 P 2 LMGP04020013
PG(O-16:0/20:2(11Z,14Z)) -9.7075 PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=94.57, db=94.57, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) -9.7075 - 806.5668 9.7075 94.57 (805.5595, 15472.38)(806.5622, 7762.6)(807.5645, 2660.36) FindByMolecularFeature C42 H81 O9 P 2 LMGP04020013
PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.999001 PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H73 O9 P, overall=93.83, db=93.83, Lipid ID=LMGP04030022, METLIN ID=79926 ] PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.999001 - 798.5035 9.999001 93.83 (797.4962, 21687.97)(798.5, 12021.32)(799.5024, 3239.46)(800.5075, 474.44) FindByMolecularFeature C42 H73 O9 P 2 LMGP04030022
PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C46 H79 O9 P, overall=43.16, db=43.16, Lipid ID=LMGP04030089, METLIN ID=79993 ] PG(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 806.5518 9.880501 43.16 (829.5408, 4843.21)(830.5434, 2428.14)(824.5862, 2322.96) FindByMolecularFeature C46 H79 O9 P 2 LMGP04030089
PGI2-EA -9.705 PGI2-EA [ C22 H37 N O5, overall=49.57, db=49.57, Lipid ID=LMFA03010218, METLIN ID=74983 ] PGI2-EA -9.705 - 455.2871 9.705 49.57 (454.2798, 3208.17)(455.2805, 1366.74) FindByMolecularFeature C22 H37 N O5 2 LMFA03010218
Phe Asn Phe Asn [ C13 H17 N3 O4, overall=51.84, db=51.84, METLIN ID=23916 ] Phe Asn + 279.1243 3.1409998 51.84 (280.1316, 4687.61)(281.1248, 1602.42) FindByMolecularFeature C13 H17 N3 O4 2
Phe Phe +3.4664998 Phe Phe [ C18 H20 N2 O3, overall=74.09, db=74.09, METLIN ID=23981 ] Phe Phe +3.4664998 + 334.128 3.4664998 74.09 (335.1353, 8968.15)(336.1401, 2292.58) FindByMolecularFeature C18 H20 N2 O3 2
Phe Phe Gln +5.7875 Phe Phe Gln [ C23 H28 N4 O5, overall=98.97, db=98.97, METLIN ID=23045 ] Phe Phe Gln +5.7875 + 440.2066 5.7875 98.97 (441.2139, 317431.72)(442.2166, 82679.25)(443.2191, 13934.28)(444.2237, 1486.49) FindByMolecularFeature C23 H28 N4 O5 2
Phe Pro Ile Phe Pro Ile [ C20 H29 N3 O4, overall=71.16, db=71.16, METLIN ID=22192 ] Phe Pro Ile + 375.2155 5.3455 71.16 (376.2231, 4548.71)(377.2247, 1430.73) FindByMolecularFeature C20 H29 N3 O4 2
Phe Pro Lys +5.836 Phe Pro Lys [ C20 H30 N4 O4, overall=63.10, db=63.10, METLIN ID=22173 ] Phe Pro Lys +5.836 + 390.2276 5.836 63.1 (391.2349, 14631.57)(392.2376, 1525.45) FindByMolecularFeature C20 H30 N4 O4 2
Phe Pro Lys -10.3965 Phe Pro Lys [ C20 H30 N4 O4, overall=60.93, db=60.93, METLIN ID=22173 ] Phe Pro Lys -10.3965 - 450.2503 10.3965 60.93 (449.243, 4149.51)(450.2468, 1334.53)(451.2395, 1612.27) FindByMolecularFeature C20 H30 N4 O4 2
Phenanthrene Phenanthrene [ C14 H10, overall=47.54, db=47.54, CAS ID=85-01-8, KEGG ID=C11422, METLIN ID=69028 ] 85-01-8 Phenanthrene + 178.0785 0.9345 47.54 C11422 (179.0916, 1330.6)(196.1122, 3008.45)(374.1915, 2249.37)(357.1701, 2401.45) FindByMolecularFeature C14 H10 2
Phe-Nap-OH Phe-Nap-OH [ C27 H22 N2 O6, overall=56.07, db=56.07, METLIN ID=65335 ] Phe-Nap-OH - 516.1513 9.707001 56.07 (515.144, 1521.68)(516.1518, 898.59)(517.1557, 5809.34)(518.1576, 1713.95)(519.1539, 3286.9)(520.1563, 983.58)(521.1505, 447.75) FindByMolecularFeature C27 H22 N2 O6 2
Phencyclidine Phencyclidine [ C17 H25 N, overall=78.21, db=78.21, CAS ID=77-10-1, KEGG ID=C07575, METLIN ID=66688 ] 77-10-1 Phencyclidine + 243.1984 8.3525 78.21 C07575 (244.2057, 6546.23)(245.2091, 1672.0) FindByMolecularFeature C17 H25 N 2
Phenisopham +5.2065 Phenisopham [ C19 H22 N2 O4, overall=67.75, db=67.75, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ] 57375-63-0 Phenisopham +5.2065 + 342.1581 5.2065 67.75 C19061 (343.1654, 5820.51)(344.1681, 1962.24) FindByMolecularFeature C19 H22 N2 O4 2
Phenmedipham -4.6435003 Phenmedipham [ C16 H16 N2 O4, overall=84.70, db=84.70, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ] 13684-63-4 Phenmedipham -4.6435003 - 300.1104 4.6435003 84.7 C18420 (299.1031, 13379.33)(300.1067, 2345.6) FindByMolecularFeature C16 H16 N2 O4 2
Phosphodimethylethanolamine Phosphodimethylethanolamine [ C4 H12 N O4 P, overall=61.22, db=61.22, CAS ID=, KEGG ID=C13482, METLIN ID=63348 ] Phosphodimethylethanolamine + 169.0499 1.3985 61.22 C13482 (170.0565, 5205.61)(187.0838, 55855.13)(188.0924, 12478.53)(189.0884, 3301.99) FindByMolecularFeature C4 H12 N O4 P 2
p-Hydroxyatorvastatin p-Hydroxyatorvastatin [ C33 H35 F N2 O6, overall=65.45, db=65.45, CAS ID=214217-88-6, METLIN ID=1138 ] 214217-88-6 p-Hydroxyatorvastatin - 620.2511 3.25 65.45 (619.2438, 10824.63)(620.2478, 3290.38) FindByMolecularFeature C33 H35 F N2 O6 2
p-Hydroxydextroamphetamine p-Hydroxydextroamphetamine [ C9 H13 N O, overall=68.62, db=68.62, CAS ID=103-86-6, METLIN ID=1962 ] 103-86-6 p-Hydroxydextroamphetamine + 151.1001 4.045 68.62 (152.1077, 10343.77)(153.1089, 1816.58) FindByMolecularFeature C9 H13 N O 2
p-Hydroxydextroamphetamine +1.6225 p-Hydroxydextroamphetamine [ C9 H13 N O, overall=59.51, db=59.51, CAS ID=103-86-6, METLIN ID=1962 ] 103-86-6 p-Hydroxydextroamphetamine +1.6225 + 151.1 1.6225 59.51 (152.1076, 10457.54)(153.1081, 2248.48) FindByMolecularFeature C9 H13 N O 2
p-Hydroxymexiletine p-Hydroxymexiletine [ C11 H17 N O2, overall=80.48, db=80.48, CAS ID=53566-99-7, METLIN ID=1263 ] 53566-99-7 p-Hydroxymexiletine + 195.1264 1.623 80.48 (196.1337, 19909.12)(197.1353, 3077.14) FindByMolecularFeature C11 H17 N O2 2
p-Hydroxynorpseudoephedrine p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=86.47, db=86.47, CAS ID=552-85-2, METLIN ID=2017 ] 552-85-2 p-Hydroxynorpseudoephedrine + 184.1215 3.9075 86.47 (185.1288, 19529.55)(186.1321, 2257.7) FindByMolecularFeature C9 H13 N O2 2
p-Hydroxytriamterene p-Hydroxytriamterene [ C12 H11 N7 O, overall=47.55, db=47.55, CAS ID=1226-52-4, METLIN ID=2909 ] 1226-52-4 p-Hydroxytriamterene + 269.1007 1.6259999 47.55 (270.1019, 2756.92)(287.1362, 3646.49) FindByMolecularFeature C12 H11 N7 O 2
Phyllalbine +3.672 Phyllalbine [ C16 H21 N O4, overall=80.68, db=80.68, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ] 4540-25-4 Phyllalbine +3.672 + 291.1475 3.672 80.68 C10863 (292.1548, 18395.93)(293.1558, 3420.59) FindByMolecularFeature C16 H21 N O4 2
Phytophthora mating hormone alpha1 Phytophthora mating hormone alpha1 [ C20 H40 O4, overall=47.38, db=47.38, METLIN ID=53582 ] Phytophthora mating hormone alpha1 + 344.2921 13.4285 47.38 (367.2816, 3540.11)(345.2986, 1910.7) FindByMolecularFeature C20 H40 O4 2
Phytosphingosine Phytosphingosine [ C18 H39 N O3, overall=76.71, db=76.71, Lipid ID=LMSP01030001, CAS ID=554-62-1, KEGG ID=C12144, METLIN ID=7066, HMP ID=HMDB04610 ] 554-62-1 Phytosphingosine + 317.2929 12.191 76.71 C12144 (318.3002, 13210.68)(319.3027, 3535.87) FindByMolecularFeature C18 H39 N O3 2 HMDB04610 LMSP01030001
Phytosphingosine +10.8575 Phytosphingosine [ C18 H39 N O3, overall=44.82, db=44.82, Lipid ID=LMSP01030001, CAS ID=554-62-1, KEGG ID=C12144, METLIN ID=7066, HMP ID=HMDB04610 ] 554-62-1 Phytosphingosine +10.8575 + 300.2657 10.8575 44.82 C12144 (323.255, 2057.05)(318.3012, 2407.08) FindByMolecularFeature C18 H39 N O3 2 HMDB04610 LMSP01030001
Phytyl phosphate Phytyl phosphate [ C20 H41 O4 P, overall=62.68, db=62.68, METLIN ID=53576 ] Phytyl phosphate - 436.2982 9.707001 62.68 (435.291, 2803.02)(436.2944, 690.46)(437.2898, 2130.39) FindByMolecularFeature C20 H41 O4 P 2
PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C41 H69 O13 P, overall=61.27, db=61.27, Lipid ID=LMGP06010031, METLIN ID=80053 ] PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) + 400.2239 7.8225 61.27 (401.2298, 2067.01)(801.4557, 3494.01)(802.4568, 1879.84) FindByMolecularFeature C41 H69 O13 P 2 LMGP06010031
PI(13:0/21:0) PI(13:0/21:0) [ C43 H83 O13 P, overall=89.88, db=89.88, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) - 838.5564 7.183 89.88 (837.5492, 5424.48)(838.5516, 2985.94)(839.5563, 1129.52) FindByMolecularFeature C43 H83 O13 P 2 LMGP06010904
PI(14:0/18:3(9Z,12Z,15Z)) PI(14:0/18:3(9Z,12Z,15Z)) [ C41 H73 O13 P, overall=58.99, db=58.99, Lipid ID=LMGP06010898, METLIN ID=80920 ] PI(14:0/18:3(9Z,12Z,15Z)) - 804.4768 8.0655 58.99 (803.4695, 2867.78)(804.4735, 1574.71) FindByMolecularFeature C41 H73 O13 P 2 LMGP06010898
PI(16:0/18:2(9Z,12Z)) PI(16:0/18:2(9Z,12Z)) [ C43 H79 O13 P, overall=93.11, db=93.11, Lipid ID=LMGP06010959, METLIN ID=80981 ] PI(16:0/18:2(9Z,12Z)) - 834.5248 8.3965 93.11 (833.5175, 8476.58)(834.5215, 4493.44)(835.5244, 1584.6) FindByMolecularFeature C43 H79 O13 P 2 LMGP06010959
PI(17:0/22:1(11Z)) PI(17:0/22:1(11Z)) [ C48 H91 O13 P, overall=64.29, db=64.29, Lipid ID=LMGP06010213, METLIN ID=80235 ] PI(17:0/22:1(11Z)) - 906.6227 13.7185 64.29 (905.6154, 1462.21)(906.6196, 1451.44)(907.6169, 971.87) FindByMolecularFeature C48 H91 O13 P 2 LMGP06010213
PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) -10.566 PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) [ C48 H81 O13 P, overall=37.30, db=37.30, Lipid ID=LMGP06010274, METLIN ID=80296 ] PI(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) -10.566 - 942.541 10.566 37.3 (941.5337, 2852.21)(942.5365, 1470.7) FindByMolecularFeature C48 H81 O13 P 2 LMGP06010274
PI(18:0/16:1(9Z)) PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=64.65, db=64.65, Lipid ID=LMGP06010857, METLIN ID=80879 ] PI(18:0/16:1(9Z)) + 836.5404 7.7915 64.65 (837.5486, 10040.56)(838.552, 5100.67) FindByMolecularFeature C43 H81 O13 P 2 LMGP06010857
PI(19:1(9Z)/15:1(9Z)) PI(19:1(9Z)/15:1(9Z)) [ C43 H79 O13 P, overall=75.23, db=75.23, Lipid ID=LMGP06010453, METLIN ID=80475 ] PI(19:1(9Z)/15:1(9Z)) - 880.5357 7.86 75.23 (879.5284, 7296.54)(880.5308, 3984.25)(881.533, 1726.2) FindByMolecularFeature C43 H79 O13 P 2 LMGP06010453
PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0) PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0) [ C41 H69 O13 P, overall=93.82, db=93.82, Lipid ID=LMGP06010617, METLIN ID=80639 ] PI(20:5(5Z,8Z,11Z,14Z,17Z)/12:0) + 800.4467 7.848 93.82 (801.4539, 8963.75)(802.4568, 4462.1)(803.4596, 1469.33) FindByMolecularFeature C41 H69 O13 P 2 LMGP06010617
PI(P-16:0/0:0) -9.1105 PI(P-16:0/0:0) [ C25 H49 O11 P, overall=90.06, db=90.06, Lipid ID=LMGP06070003, METLIN ID=81203 ] PI(P-16:0/0:0) -9.1105 - 616.3217 9.1105 90.06 (615.3144, 10424.71)(616.3181, 4015.02)(617.3208, 763.98) FindByMolecularFeature C25 H49 O11 P 2 LMGP06070003
PI(P-18:0/17:2(9Z,12Z)) PI(P-18:0/17:2(9Z,12Z)) [ C44 H81 O12 P, overall=81.85, db=81.85, Lipid ID=LMGP06030039, METLIN ID=81116 ] PI(P-18:0/17:2(9Z,12Z)) + 854.5302 7.7799997 81.85 (855.5375, 13694.92)(856.5397, 8525.33)(857.5409, 3444.4) FindByMolecularFeature C44 H81 O12 P 2 LMGP06030039
PI(P-18:0/17:2(9Z,12Z)) +10.6115 PI(P-18:0/17:2(9Z,12Z)) [ C44 H81 O12 P, overall=38.83, db=38.83, Lipid ID=LMGP06030039, METLIN ID=81116 ] PI(P-18:0/17:2(9Z,12Z)) +10.6115 + 849.5745 10.6115 38.83 (832.5682, 1961.35)(850.5834, 2462.25) FindByMolecularFeature C44 H81 O12 P 2 LMGP06030039
PI(P-20:0/17:2(9Z,12Z)) PI(P-20:0/17:2(9Z,12Z)) [ C46 H85 O12 P, overall=51.04, db=51.04, Lipid ID=LMGP06030067, METLIN ID=81144 ] PI(P-20:0/17:2(9Z,12Z)) + 882.5639 7.7784996 51.04 (883.5712, 5813.13)(884.5718, 3332.47) FindByMolecularFeature C46 H85 O12 P 2 LMGP06030067
PI-103 PI-103 [ C19 H16 N4 O3, overall=80.43, db=80.43, CAS ID=371935-74-9, METLIN ID=64668 ] 371935-74-9 PI-103 - 348.1232 5.0235 80.43 (347.1159, 7089.16)(348.1193, 1330.63) FindByMolecularFeature C19 H16 N4 O3 2
Pinacidil-N-Oxide Pinacidil-N-Oxide [ C13 H19 N5 O, overall=66.14, db=66.14, CAS ID=83285-82-9, METLIN ID=1942 ] 83285-82-9 Pinacidil-N-Oxide + 261.1582 5.325 66.14 (262.1655, 5119.8)(263.1699, 1359.3) FindByMolecularFeature C13 H19 N5 O 2
Pinacidil-N-Oxide +6.5625 Pinacidil-N-Oxide [ C13 H19 N5 O, overall=55.37, db=55.37, CAS ID=83285-82-9, METLIN ID=1942 ] 83285-82-9 Pinacidil-N-Oxide +6.5625 + 261.1575 6.5625 55.37 (262.1648, 5551.38)(263.1678, 1860.99) FindByMolecularFeature C13 H19 N5 O 2
PIP(16:1(9Z)/18:0) -10.0 PIP(16:1(9Z)/18:0) [ C41 H78 O16 P2, overall=77.84, db=77.84, KEGG ID=C00626, METLIN ID=61322, HMP ID=HMDB09940 ] PIP(16:1(9Z)/18:0) -10.0 - 934.478 10 77.84 C00626 (933.4708, 2911.79)(934.4739, 1554.49)(935.4793, 639.6) FindByMolecularFeature C41 H78 O16 P2 2 HMDB09940
Piperideine Piperideine [ C5 H9 N, overall=47.61, db=47.61, CAS ID=, KEGG ID=C06181, METLIN ID=63458 ] Piperideine + 101.0841 1.368 47.61 C06181 (84.0808, 6382.7)(102.0913, 6067.48) FindByMolecularFeature C5 H9 N 2
Piperideine +1.088 Piperideine [ C5 H9 N, overall=87.17, db=87.17, CAS ID=, KEGG ID=C06181, METLIN ID=63458 ] Piperideine +1.088 + 83.0736 1.088 87.17 C06181 (84.0809, 76815.96)(85.0847, 4631.72) FindByMolecularFeature C5 H9 N 2
Piperidine +1.9324999 Piperidine [ C5 H11 N, overall=87.42, db=87.42, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +1.9324999 + 85.0893 1.9324999 87.42 C01746 (86.0966, 38931.23)(87.1002, 2253.24) FindByMolecularFeature C5 H11 N 2
Piperidine +3.006 Piperidine [ C5 H11 N, overall=47.50, db=47.50, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +3.006 + 85.0891 3.006 47.5 C01746 (86.0963, 15407.26)(103.1228, 2344.53) FindByMolecularFeature C5 H11 N 2
Piretanide glucuronide Piretanide glucuronide [ C23 H26 N2 O11 S, overall=42.95, db=42.95, CAS ID=102623-20-1, METLIN ID=1980 ] 102623-20-1 Piretanide glucuronide + 555.1487 3.494 42.95 (556.155, 5764.72)(557.1604, 1309.15) FindByMolecularFeature C23 H26 N2 O11 S 2
p-Lactophenetide +1.3770001 p-Lactophenetide [ C11 H15 N O3, overall=49.62, db=49.62, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +1.3770001 + 209.1061 1.3770001 49.62 C14262 (210.1134, 8624.86)(211.1122, 3583.74)(227.1399, 7832.23) FindByMolecularFeature C11 H15 N O3 2
p-Lactophenetide +5.837 p-Lactophenetide [ C11 H15 N O3, overall=73.62, db=73.62, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +5.837 + 209.106 5.837 73.62 C14262 (232.0952, 8729.66)(233.1007, 1316.9)(210.1133, 49650.45)(211.1192, 5160.12) FindByMolecularFeature C11 H15 N O3 2
Platydesmine +4.4875 Platydesmine [ C15 H17 N O3, overall=81.70, db=81.70, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ] 2824-86-4 Platydesmine +4.4875 + 276.1476 4.4875 81.7 C16721 (277.1549, 19988.11)(278.1579, 4321.61) FindByMolecularFeature C15 H17 N O3 2
Pongamoside A Pongamoside A [ C23 H20 O9, overall=75.12, db=75.12, Lipid ID=LMPK12110010, METLIN ID=48446 ] Pongamoside A - 440.1121 6.924 75.12 (439.1049, 4467.88)(440.109, 1138.86) FindByMolecularFeature C23 H20 O9 2 LMPK12110010
p-Phenetidine -5.7875 p-Phenetidine [ C8 H11 N O, overall=47.57, db=47.57, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -5.7875 - 137.084 5.7875 47.57 (319.1671, 984.93)(136.0767, 4161.53) FindByMolecularFeature C8 H11 N O 2
Practolol Practolol [ C14 H22 N2 O3, overall=96.14, db=96.14, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ] 6673-35-4 Practolol + 266.1633 3.736 96.14 C11696 (267.1707, 43122.07)(268.1742, 7632.12)(269.1754, 2065.88)(284.1964, 6202.52)(285.1886, 1799.08) FindByMolecularFeature C14 H22 N2 O3 2
Practolol +3.7315001 Practolol [ C14 H22 N2 O3, overall=70.99, db=70.99, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ] 6673-35-4 Practolol +3.7315001 + 283.1902 3.7315001 70.99 C11696 (284.1975, 8475.44)(285.1945, 1812.7) FindByMolecularFeature C14 H22 N2 O3 2
Praziquantel Praziquantel [ C19 H24 N2 O2, overall=71.76, db=71.76, CAS ID=55268-74-1, KEGG ID=C07367, METLIN ID=2059 ] 55268-74-1 Praziquantel + 312.1843 6.6505 71.76 C07367 (313.1916, 9420.71)(314.1956, 2821.14) FindByMolecularFeature C19 H24 N2 O2 2
Praziquantel +4.49 Praziquantel [ C19 H24 N2 O2, overall=64.34, db=64.34, CAS ID=55268-74-1, KEGG ID=C07367, METLIN ID=2059 ] 55268-74-1 Praziquantel +4.49 + 334.1641 4.49 64.34 C07367 (335.1714, 7481.82)(336.1748, 2350.77) FindByMolecularFeature C19 H24 N2 O2 2
Pro Arg Pro +10.6165 Pro Arg Pro [ C16 H28 N6 O4, overall=68.94, db=68.94, METLIN ID=17240 ] Pro Arg Pro +10.6165 + 368.2172 10.6165 68.94 (369.2245, 3599.22)(370.2276, 1427.05)(371.2275, 1480.66) FindByMolecularFeature C16 H28 N6 O4 2
Pro Gln Pro Pro Gln Pro [ C15 H24 N4 O5, overall=66.47, db=66.47, METLIN ID=17361 ] Pro Gln Pro + 340.1754 3.964 66.47 (341.1826, 5265.27)(342.1824, 1514.62)(343.1839, 650.15)(358.2072, 2712.45) FindByMolecularFeature C15 H24 N4 O5 2
Pro Gly Ile Pro Gly Ile [ C13 H23 N3 O4, overall=80.13, db=80.13, METLIN ID=21068 ] Pro Gly Ile + 285.1691 3.5279999 80.13 (308.156, 2917.3)(286.1769, 11713.11)(287.1774, 1810.72) FindByMolecularFeature C13 H23 N3 O4 2
Pro Gly Pro +3.5110002 Pro Gly Pro [ C12 H19 N3 O4, overall=47.61, db=47.61, METLIN ID=20843 ] Pro Gly Pro +3.5110002 + 269.1387 3.5110002 47.61 (292.1295, 2046.01)(270.1455, 4893.21)(271.1408, 1542.32) FindByMolecularFeature C12 H19 N3 O4 2
Pro Pro Arg Pro Pro Arg [ C16 H28 N6 O4, overall=55.86, db=55.86, METLIN ID=21182 ] Pro Pro Arg + 368.2164 9.2305 55.86 (369.2237, 4926.04)(370.2284, 3230.63)(386.2541, 2189.02) FindByMolecularFeature C16 H28 N6 O4 2
Pro Pro Asn Pro Pro Asn [ C14 H22 N4 O5, overall=61.80, db=61.80, METLIN ID=22094 ] Pro Pro Asn + 326.1595 1.39 61.8 (327.1668, 17771.82)(328.1625, 3894.08)(329.1725, 4141.14) FindByMolecularFeature C14 H22 N4 O5 2
Pro Pro Met Pro Pro Met [ C15 H25 N3 O4 S, overall=24.94, db=24.94, METLIN ID=21347 ] Pro Pro Met + 343.1532 1.3935 24.94 (326.1552, 1635.21)(366.1417, 2200.17)(344.1607, 3281.1) FindByMolecularFeature C15 H25 N3 O4 S 2
Pro Val Asn +3.6245 Pro Val Asn [ C14 H24 N4 O5, overall=68.83, db=68.83, METLIN ID=22067 ] Pro Val Asn +3.6245 + 328.1753 3.6245 68.83 (351.1654, 2057.94)(329.1821, 5171.3)(330.1825, 1284.74) FindByMolecularFeature C14 H24 N4 O5 2
Pro Val Asp Pro Val Asp [ C14 H23 N3 O6, overall=77.84, db=77.84, METLIN ID=16421 ] Pro Val Asp + 329.1596 3.711 77.84 (352.149, 8951.78)(353.1514, 1647.65)(330.1668, 11961.72)(331.1716, 2156.9) FindByMolecularFeature C14 H23 N3 O6 2
Procaterol Procaterol [ C16 H22 N2 O3, overall=80.25, db=80.25, CAS ID=59828-07-8, METLIN ID=44346 ] 59828-07-8 Procaterol + 290.1636 3.7335 80.25 (291.1709, 13012.94)(292.1726, 2833.97) FindByMolecularFeature C16 H22 N2 O3 2
Prohydrojasmon +9.028 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 +9.028 + 254.1883 9.028 47.3 C18538 (255.1946, 1627.22)(272.2223, 4338.37) FindByMolecularFeature C15 H26 O3 2
Promacyl -7.6215 Promacyl [ C16 H23 N O3, overall=84.51, db=84.51, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl -7.6215 - 277.1671 7.6215 84.51 C18955 (276.1598, 25783.69)(277.1632, 4761.57) FindByMolecularFeature C16 H23 N O3 2
Propane-1,2-diol 1-phosphate Propane-1,2-diol 1-phosphate [ C3 H9 O5 P, overall=35.77, db=35.77, KEGG ID=C03894, METLIN ID=66074 ] Propane-1,2-diol 1-phosphate - 156.0199 0.9635 35.77 C03894 (357.0361, 1960.13)(155.0103, 2041.16)(201.0185, 11560.28) FindByMolecularFeature C3 H9 O5 P 2
Propham +7.3615 Propham [ C10 H13 N O2, overall=91.17, db=91.17, CAS ID=122-42-9, KEGG ID=C18887, METLIN ID=72648 ] 122-42-9 Propham +7.3615 + 179.0953 7.3615 91.17 C18887 (180.1026, 85780.53)(181.1074, 8955.99)(182.1106, 1454.74) FindByMolecularFeature C10 H13 N O2 2
Propoxur +4.3094997 Propoxur [ C11 H15 N O3, overall=37.72, db=37.72, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +4.3094997 + 227.1172 4.3094997 37.72 C14334 (210.114, 6373.89)(228.1258, 5279.08)(229.1205, 1620.81) FindByMolecularFeature C11 H15 N O3 2
Propyzamide Propyzamide [ C12 H11 Cl2 N O, overall=43.69, db=43.69, CAS ID=23950-58-5, KEGG ID=C14333, METLIN ID=69973 ] 23950-58-5 Propyzamide + 290.0599 0.9585 43.69 C14333 (273.0566, 30197.37)(291.0672, 6163.24) FindByMolecularFeature C12 H11 Cl2 N O 2
Proscillaridin A -6.9135 Proscillaridin A [ C30 H42 O8, overall=64.92, db=64.92, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -6.9135 - 530.2898 6.9135 64.92 C12816 (529.2825, 2807.91)(530.2844, 1151.01) FindByMolecularFeature C30 H42 O8 2 LMST01130008
protoporphyrin IX +1.618 protoporphyrin IX [ C34 H36 N4 O4, overall=63.68, db=63.68, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ] 553-12-8 protoporphyrin IX +1.618 + 586.2577 1.618 63.68 C02191 (587.265, 21057.55)(588.2694, 5845.42)(589.2752, 2956.91) FindByMolecularFeature C34 H36 N4 O4 2 HMDB00241
PS(18:1(9Z)/0:0) PS(18:1(9Z)/0:0) [ C24 H46 N O9 P, overall=68.33, db=68.33, Lipid ID=LMGP03050001, METLIN ID=40829 ] PS(18:1(9Z)/0:0) - 569.3006 6.8059998 68.33 (568.2933, 7464.29)(569.298, 2352.68)(570.299, 764.91) FindByMolecularFeature C24 H46 N O9 P 2 LMGP03050001
PS(18:1(9Z)/0:0) -7.6295 PS(18:1(9Z)/0:0) [ C24 H46 N O9 P, overall=53.05, db=53.05, Lipid ID=LMGP03050001, METLIN ID=40829 ] PS(18:1(9Z)/0:0) -7.6295 - 569.3002 7.6295 53.05 (568.2929, 4327.92)(569.2967, 1430.77) FindByMolecularFeature C24 H46 N O9 P 2 LMGP03050001
PS(19:0/0:0) +5.918 PS(19:0/0:0) [ C25 H50 N O9 P, overall=62.55, db=62.55, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +5.918 + 539.3244 5.918 62.55 (540.3317, 385250.25)(541.3372, 170249.11)(542.3403, 21591.09)(543.3386, 731.57) FindByMolecularFeature C25 H50 N O9 P 2 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=94.56, db=94.56, Lipid ID=LMGP03010479, METLIN ID=78143 ] PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 435.7675 6.1800003 94.56 (436.7755, 3665.05)(872.5418, 15420.23)(873.5446, 6891.84)(874.5472, 2362.55) FindByMolecularFeature C47 H80 N O10 P 2 LMGP03010479
PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H78 N O10 P, overall=58.81, db=58.81, Lipid ID=LMGP03010510, METLIN ID=78174 ] PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 869.5209 6.645 58.81 (870.5281, 4828.76)(871.5316, 2326.41) FindByMolecularFeature C47 H78 N O10 P 2 LMGP03010510
PS(22:0/22:0) +14.582001 PS(22:0/22:0) [ C50 H98 N O10 P, overall=46.66, db=46.66, Lipid ID=LMGP03010943, METLIN ID=78607 ] PS(22:0/22:0) +14.582001 + 903.6863 14.582001 46.66 (904.6952, 2227.29)(905.7025, 1541.66) FindByMolecularFeature C50 H98 N O10 P 2 LMGP03010943
PS(22:2(13Z,16Z)/0:0) +12.328 PS(22:2(13Z,16Z)/0:0) [ C28 H52 N O9 P, overall=73.69, db=73.69, Lipid ID=LMGP03050024, METLIN ID=78851 ] PS(22:2(13Z,16Z)/0:0) +12.328 + 577.3386 12.328 73.69 (595.3725, 8744.67)(596.3745, 3082.31)(1172.7085, 1318.64) FindByMolecularFeature C28 H52 N O9 P 2 LMGP03050024
PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)) PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)) [ C42 H72 N O10 P, overall=28.27, db=28.27, Lipid ID=LMGP03010790, METLIN ID=78454 ] PS(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)) + 781.485 0.90250003 28.27 (804.474, 7270.14)(799.5192, 3643.16) FindByMolecularFeature C42 H72 N O10 P 2 LMGP03010790
Pseudolycorine Pseudolycorine [ C16 H19 N O4, overall=50.96, db=50.96, CAS ID=29429-03-6, KEGG ID=C12187, METLIN ID=69354 ] 29429-03-6 Pseudolycorine + 289.1316 3.8815 50.96 C12187 (290.1396, 9166.18)(291.1392, 4478.05) FindByMolecularFeature C16 H19 N O4 2
Pseudouridine -1.331 Pseudouridine [ C9 H12 N2 O6, overall=76.42, db=76.42, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine -1.331 - 244.0684 1.331 76.42 C02067 (243.0616, 5801.97)(244.0743, 679.68) FindByMolecularFeature C9 H12 N2 O6 2 HMDB00767
Pyriculol Pyriculol [ C14 H16 O4, overall=81.30, db=81.30, CAS ID=24868-59-5, KEGG ID=C16788, METLIN ID=71342 ] 24868-59-5 Pyriculol + 270.0859 0.98 81.3 C16788 (271.0931, 16795.23)(272.098, 2525.66) FindByMolecularFeature C14 H16 O4 2
Pyridine Pyridine [ C5 H5 N, overall=24.04, db=24.04, CAS ID=110-86-1, KEGG ID=C00747, METLIN ID=5877, HMP ID=HMDB00926 ] 110-86-1 Pyridine + 79.0415 3.103 24.04 C00747 (181.0716, 3160.38)(97.0755, 2858.49) FindByMolecularFeature C5 H5 N 2 HMDB00926
Pyrimethanil Pyrimethanil [ C12 H13 N3, overall=65.24, db=65.24, CAS ID=53112-28-0, KEGG ID=C11180, METLIN ID=68896 ] 53112-28-0 Pyrimethanil + 221.095 1.1985 65.24 C11180 (222.1013, 6745.56)(223.1032, 1628.89) FindByMolecularFeature C12 H13 N3 2
Queuine Queuine [ C12 H15 N5 O3, overall=77.71, db=77.71, CAS ID=72496-59-4, KEGG ID=C01449, METLIN ID=65597 ] 72496-59-4 Queuine + 295.127 0.971 77.71 C01449 (278.1237, 30859.58)(279.1294, 4942.13)(296.1343, 5727.02)(297.1408, 2891.69) FindByMolecularFeature C12 H15 N5 O3 2
Queuine +1.0025 Queuine [ C12 H15 N5 O3, overall=53.98, db=53.98, CAS ID=72496-59-4, KEGG ID=C01449, METLIN ID=65597 ] 72496-59-4 Queuine +1.0025 + 277.1175 1.0025 53.98 C01449 (260.1124, 3805.4)(261.1129, 2441.18)(262.1076, 2419.59)(278.1248, 8615.68)(279.1245, 2703.53) FindByMolecularFeature C12 H15 N5 O3 2
Randainol Randainol [ C18 H18 O3, overall=72.65, db=72.65, CAS ID=93753-25-4, KEGG ID=C10878, METLIN ID=68649 ] 93753-25-4 Randainol + 282.1238 3.7399998 72.65 C10878 (283.1311, 6842.74)(284.1408, 1159.78)(300.1563, 5092.56) FindByMolecularFeature C18 H18 O3 2
Red chlorophyll catabolite +9.1275 Red chlorophyll catabolite [ C35 H38 N4 O7, overall=65.45, db=65.45, CAS ID=, KEGG ID=C18022, METLIN ID=63971 ] Red chlorophyll catabolite +9.1275 + 648.2569 9.1275 65.45 C18022 (649.2642, 6738.33)(650.2655, 2637.12)(651.2643, 1981.84) FindByMolecularFeature C35 H38 N4 O7 2
Remikiren Remikiren [ C33 H50 N4 O6 S, overall=90.13, db=90.13, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren + 647.3713 5.352 90.13 C07465 (648.3786, 23275.13)(649.3819, 7347.41)(650.3851, 2337.18) FindByMolecularFeature C33 H50 N4 O6 S 2
Remikiren +5.6755 Remikiren [ C33 H50 N4 O6 S, overall=62.95, db=62.95, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +5.6755 + 315.1733 5.6755 62.95 C07465 (333.2071, 2443.61)(648.3801, 11701.03)(649.3839, 3351.42) FindByMolecularFeature C33 H50 N4 O6 S 2
Repin +6.1305 Repin [ C19 H22 O7, overall=81.74, db=81.74, CAS ID=11024-67-2, METLIN ID=85000 ] 11024-67-2 Repin +6.1305 + 362.1369 6.1305 81.74 (385.1259, 14436.13)(386.1306, 3125.84)(380.1711, 8805.33)(381.1832, 2604.21) FindByMolecularFeature C19 H22 O7 2
Resiniferatoxin Resiniferatoxin [ C37 H40 O9, overall=68.50, db=68.50, CAS ID=57444-62-9, KEGG ID=C09179, METLIN ID=67492 ] 57444-62-9 Resiniferatoxin + 628.2641 6.9145 68.5 C09179 (1279.5146, 1579.82)(629.27, 14971.56)(630.2732, 6811.14)(631.2791, 2543.75) FindByMolecularFeature C37 H40 O9 2
Retronecine +4.2815 Retronecine [ C8 H13 N O2, overall=63.30, db=63.30, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ] 480-85-3 Retronecine +4.2815 + 155.0951 4.2815 63.3 C06177 (156.1026, 19953.55)(157.1005, 3497.55)(311.1924, 2721.51) FindByMolecularFeature C8 H13 N O2 2
Ribose triphosphate Ribose triphosphate [ C5 H13 O14 P3, overall=75.97, db=75.97, KEGG ID=C02884, METLIN ID=65854 ] Ribose triphosphate + 389.9505 0.87549996 75.97 C02884 (390.9578, 23263.51)(391.9627, 2124.7) FindByMolecularFeature C5 H13 O14 P3 2
Rishitin -10.58 Rishitin [ C14 H22 O2, overall=59.50, db=59.50, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -10.58 - 222.1614 10.58 59.5 C09715 (221.1541, 2768.74)(222.1574, 955.35) FindByMolecularFeature C14 H22 O2 2
Rishitin -14.087999 Rishitin [ C14 H22 O2, overall=69.47, db=69.47, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -14.087999 - 222.1609 14.087999 69.47 C09715 (221.1536, 3057.22)(222.157, 718.49) FindByMolecularFeature C14 H22 O2 2
Risperidone -7.3375 Risperidone [ C23 H27 F N4 O2, overall=80.27, db=80.27, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.3375 - 470.2321 7.3375 80.27 C07238 (469.2248, 89628.45)(470.228, 24235.46) FindByMolecularFeature C23 H27 F N4 O2 2 HMDB05020
Ritanserin Ritanserin [ C27 H25 F2 N3 O S, overall=56.20, db=56.20, CAS ID=87051-43-2, METLIN ID=44353 ] 87051-43-2 Ritanserin + 477.1701 13.943 56.2 (478.1774, 2776.0)(479.1775, 1267.2) FindByMolecularFeature C27 H25 F2 N3 O S 2
Rivastigmine +4.6425 Rivastigmine [ C14 H22 N2 O2, overall=64.65, db=64.65, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine +4.6425 + 250.1686 4.6425 64.65 C11766 (251.1758, 11461.19)(252.1745, 2780.24) FindByMolecularFeature C14 H22 N2 O2 2
Robustaol A -3.42 Robustaol A [ C25 H30 O9, overall=52.64, db=52.64, CAS ID=78411-76-4, KEGG ID=C09968, METLIN ID=68054 ] 78411-76-4 Robustaol A -3.42 - 474.1933 3.42 52.64 C09968 (473.186, 6050.17)(474.1892, 1432.23) FindByMolecularFeature C25 H30 O9 2
Rolitetracycline Rolitetracycline [ C27 H33 N3 O8, overall=85.72, db=85.72, CAS ID=26657-13-6, KEGG ID=C12933, METLIN ID=69509 ] 26657-13-6 Rolitetracycline + 527.2277 1.3985 85.72 C12933 (550.217, 66003.0)(551.2197, 16427.51)(552.2219, 7388.06)(553.2281, 1084.69)(528.2289, 2190.37) FindByMolecularFeature C27 H33 N3 O8 2
Rubusoside Rubusoside [ C32 H50 O13, overall=55.70, db=55.70, CAS ID=64849-39-4, METLIN ID=85002 ] 64849-39-4 Rubusoside + 642.3268 7.1295 55.7 (643.3341, 2557.12)(644.3349, 2014.79) FindByMolecularFeature C32 H50 O13 2
Rubusoside -6.7200003 Rubusoside [ C32 H50 O13, overall=54.20, db=54.20, CAS ID=64849-39-4, METLIN ID=85002 ] 64849-39-4 Rubusoside -6.7200003 - 642.3249 6.7200003 54.2 (641.3176, 2631.9)(642.3183, 1568.12) FindByMolecularFeature C32 H50 O13 2
Salicyluric acid Salicyluric acid [ C9 H9 N O4, overall=45.13, db=45.13, CAS ID=487-54-7, KEGG ID=C07588, METLIN ID=617, HMP ID=HMDB00840 ] 487-54-7 Salicyluric acid + 195.0539 3.8730001 45.13 C07588 (196.0614, 3249.39)(213.0877, 9784.67) FindByMolecularFeature C9 H9 N O4 2 HMDB00840
S-Allyl-L-cysteine +1.684 S-Allyl-L-cysteine [ C6 H11 N O2 S, overall=99.37, db=99.37, CAS ID=21593-77-1, KEGG ID=C16759, METLIN ID=71319 ] 21593-77-1 S-Allyl-L-cysteine +1.684 + 161.0513 1.684 99.37 C16759 (162.0586, 49593.02)(163.061, 3932.23)(164.0548, 2468.16) FindByMolecularFeature C6 H11 N O2 S 2
Samandarine Samandarine [ C19 H31 N O2, overall=82.86, db=82.86, CAS ID=467-51-6, KEGG ID=C19950, METLIN ID=73446 ] 467-51-6 Samandarine + 305.2358 8.0795 82.86 C19950 (306.2431, 23324.1)(307.2464, 5707.88) FindByMolecularFeature C19 H31 N O2 2
Saphenic acid methyl ester Saphenic acid methyl ester [ C16 H14 N2 O3, overall=70.33, db=70.33, KEGG ID=C12118, METLIN ID=69317 ] Saphenic acid methyl ester + 282.1024 4.8355 70.33 C12118 (283.1097, 7476.19)(284.1119, 1667.49) FindByMolecularFeature C16 H14 N2 O3 2
Satratoxin H Satratoxin H [ C29 H36 O9, overall=51.02, db=51.02, CAS ID=53126-64-0, KEGG ID=C20017, METLIN ID=73502 ] 53126-64-0 Satratoxin H - 528.2321 7.763 51.02 C20017 (527.2293, 983.82)(573.2297, 3795.73)(574.2337, 1148.93) FindByMolecularFeature C29 H36 O9 2
Scillabiose Scillabiose [ C12 H22 O10, overall=58.87, db=58.87, CAS ID=40525-07-3, KEGG ID=C19635, METLIN ID=73272 ] 40525-07-3 Scillabiose + 343.1456 4.489 58.87 C19635 (344.1529, 16467.64)(345.1556, 4810.63)(346.1591, 2847.19) FindByMolecularFeature C12 H22 O10 2
Scopolamine N-oxide +6.2305 Scopolamine N-oxide [ C17 H21 N O5, overall=71.15, db=71.15, CAS ID=6106-81-6, METLIN ID=4082 ] 6106-81-6 Scopolamine N-oxide +6.2305 + 336.1692 6.2305 71.15 (337.1765, 5809.58)(338.1793, 1129.04)(339.1815, 1286.62) FindByMolecularFeature C17 H21 N O5 2
Secbumeton Secbumeton [ C10 H19 N5 O, overall=50.25, db=50.25, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ] 26259-45-0 Secbumeton + 247.1416 1.6405001 50.25 C19106 (248.1488, 6882.1)(249.1461, 2138.6) FindByMolecularFeature C10 H19 N5 O 2
Secobarbital +1.395 Secobarbital [ C12 H18 N2 O3, overall=40.10, db=40.10, CAS ID=, METLIN ID=43331 ] Secobarbital +1.395 + 238.1326 1.395 40.1 (239.1404, 12594.87)(256.1634, 3540.81) FindByMolecularFeature C12 H18 N2 O3 2
Ser Asn Val Ser Asn Val [ C12 H22 N4 O6, overall=91.08, db=91.08, METLIN ID=20238 ] Ser Asn Val + 318.1528 0.94 91.08 (341.1445, 1895.09)(319.16, 45796.99)(320.1626, 7968.94)(321.1644, 2460.77) FindByMolecularFeature C12 H22 N4 O6 2
Ser Ser Asp Ser Ser Asp [ C10 H17 N3 O8, overall=66.07, db=66.07, METLIN ID=20271 ] Ser Ser Asp + 324.1288 6.96 66.07 (325.1351, 8326.66)(326.1396, 1890.39) FindByMolecularFeature C10 H17 N3 O8 2
Ser Ser Trp Ser Ser Trp [ C17 H22 N4 O6, overall=78.15, db=78.15, METLIN ID=20380 ] Ser Ser Trp + 395.1793 1.1445 78.15 (378.1761, 5173.74)(379.1768, 2025.16)(396.1866, 7009.2)(397.1907, 1664.63) FindByMolecularFeature C17 H22 N4 O6 2
Ser Thr Gly Ser Thr Gly [ C9 H17 N3 O6, overall=46.69, db=46.69, METLIN ID=15798 ] Ser Thr Gly + 263.1166 1.003 46.69 (246.1087, 1384.76)(286.1087, 1197.1)(264.1195, 1716.65) FindByMolecularFeature C9 H17 N3 O6 2
Ser-Met-OH Ser-Met-OH [ C14 H18 N2 O7 S, overall=95.98, db=95.98, METLIN ID=65183 ] Ser-Met-OH - 358.0824 3.5235 95.98 (357.0751, 15608.61)(358.0779, 2727.08)(359.0753, 1043.28) FindByMolecularFeature C14 H18 N2 O7 S 2
Ser-Ser-OH -1.288 Ser-Ser-OH [ C12 H14 N2 O8, overall=68.74, db=68.74, METLIN ID=65143 ] Ser-Ser-OH -1.288 - 360.0813 1.288 68.74 (359.0739, 6907.57)(360.0777, 365.6)(361.0765, 2621.57)(341.0639, 1656.68) FindByMolecularFeature C12 H14 N2 O8 2
Simplexin Simplexin [ C30 H44 O8, overall=66.32, db=66.32, CAS ID=1404-62-2, KEGG ID=C09185, METLIN ID=67497 ] 1404-62-2 Simplexin - 532.3038 7.777 66.32 C09185 (531.2963, 3081.59)(532.2977, 1441.65)(533.2987, 784.46) FindByMolecularFeature C30 H44 O8 2
Sisomicin Sisomicin [ C19 H37 N5 O7, overall=47.64, db=47.64, CAS ID=, KEGG ID=C00494, METLIN ID=43332 ] Sisomicin + 447.2729 7.5575 47.64 C00494 (430.2701, 2260.63)(470.2618, 3962.77)(448.2804, 5734.86)(449.2828, 1853.34) FindByMolecularFeature C19 H37 N5 O7 2
Sophoranol Sophoranol [ C15 H24 N2 O2, overall=72.15, db=72.15, CAS ID=3411-37-8, KEGG ID=C17069, METLIN ID=71537 ] 3411-37-8 Sophoranol + 264.184 3.705 72.15 C17069 (265.1912, 11225.99)(266.193, 2856.41)(282.2169, 3516.0) FindByMolecularFeature C15 H24 N2 O2 2
Spermidine +1.0525 Spermidine [ C7 H19 N3, overall=74.04, db=74.04, CAS ID=124-20-9, KEGG ID=C00315, METLIN ID=254, HMP ID=HMDB01257 ] 124-20-9 Spermidine +1.0525 + 145.1593 1.0525 74.04 C00315 (146.1666, 54962.96)(147.1681, 3292.98) FindByMolecularFeature C7 H19 N3 2 HMDB01257
Sphingofungin A -9.705999 Sphingofungin A [ C21 H41 N3 O6, overall=69.15, db=69.15, Lipid ID=LMSP01080061, METLIN ID=53961 ] Sphingofungin A -9.705999 - 477.3045 9.705999 69.15 (476.2972, 3606.26)(477.3019, 1317.83)(478.3022, 1386.44) FindByMolecularFeature C21 H41 N3 O6 2 LMSP01080061
Sphingofungin E Sphingofungin E [ C21 H39 N O7, overall=50.19, db=50.19, Lipid ID=LMSP01080065, METLIN ID=53965 ] Sphingofungin E + 417.2705 9.891001 50.19 (418.2787, 1917.36)(435.3041, 5521.78)(436.3215, 2107.58) FindByMolecularFeature C21 H39 N O7 2 LMSP01080065
Sphingosine-1-phosphate Sphingosine-1-phosphate [ C18 H38 N O5 P, overall=82.02, db=82.02, Lipid ID=LMSP01050001, CAS ID=26993-30-6, KEGG ID=C06124, METLIN ID=3891 ] 26993-30-6 Sphingosine-1-phosphate + 401.2318 7.0395 82.02 C06124 (402.2391, 11026.15)(403.2419, 2208.22)(803.4704, 6367.99)(804.4725, 3346.4) FindByMolecularFeature C18 H38 N O5 P 2 LMSP01050001
Spicatin Spicatin [ C27 H32 O10, overall=68.49, db=68.49, CAS ID=53142-46-4, KEGG ID=C09551, METLIN ID=67797 ] 53142-46-4 Spicatin - 576.2222 8.337999 68.49 C09551 (575.2149, 7732.57)(576.2173, 2421.02)(577.212, 1657.8) FindByMolecularFeature C27 H32 O10 2
Spiromesifen Spiromesifen [ C23 H30 O4, overall=68.62, db=68.62, CAS ID=283594-90-1, KEGG ID=C18488, METLIN ID=72294 ] 283594-90-1 Spiromesifen + 392.1944 3.822 68.62 C18488 (393.2017, 5897.55)(394.205, 1792.25) FindByMolecularFeature C23 H30 O4 2
Spongipregnoloside A Spongipregnoloside A [ C33 H52 O11, overall=58.00, db=58.00, Lipid ID=LMST02030217, METLIN ID=84307 ] Spongipregnoloside A + 641.3769 6.227 58 (642.3842, 6651.29)(643.3837, 1526.2) FindByMolecularFeature C33 H52 O11 2 LMST02030217
Stearidonoyl glycine Stearidonoyl glycine [ C20 H31 N O3, overall=51.82, db=51.82, METLIN ID=62992 ] Stearidonoyl glycine + 355.2106 4.3005 51.82 (356.2178, 9318.71)(357.2165, 2536.4) FindByMolecularFeature C20 H31 N O3 2
Stizolobinate Stizolobinate [ C9 H9 N O6, overall=20.12, db=20.12, CAS ID=, KEGG ID=C06048, METLIN ID=63514 ] Stizolobinate + 245.0565 0.9555 20.12 C06048 (228.0533, 21604.29)(246.0637, 5401.27) FindByMolecularFeature C9 H9 N O6 2
Streptobiosamine +1.006 Streptobiosamine [ C13 H23 N O9, overall=89.68, db=89.68, CAS ID=126-05-6, KEGG ID=C07655, METLIN ID=66705 ] 126-05-6 Streptobiosamine +1.006 + 337.1378 1.006 89.68 C07655 (338.145, 26842.35)(339.1487, 4276.78)(340.1553, 1707.93) FindByMolecularFeature C13 H23 N O9 2
Strigolactone ABC-rings +10.136 Strigolactone ABC-rings [ C14 H18 O3, overall=45.36, db=45.36, CAS ID=, KEGG ID=C18036, METLIN ID=64132 ] Strigolactone ABC-rings +10.136 + 212.1447 10.136 45.36 C18036 (235.1336, 3554.16)(447.2801, 1500.29) FindByMolecularFeature C14 H18 O3 2
Styrene +2.6575 Styrene [ C8 H8, overall=28.89, db=28.89, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ] 100-42-5 Styrene +2.6575 + 104.0604 2.6575 28.89 C07083 (127.0497, 2652.08)(122.0946, 8936.52) FindByMolecularFeature C8 H8 2
Succinic acid Succinic acid [ C4 H6 O4, overall=84.87, db=84.87, Lipid ID=LMFA01170043, CAS ID=110-15-6, KEGG ID=C00042, METLIN ID=114, HMP ID=HMDB00254 ] 110-15-6 Succinic acid - 118.0273 1.8610001 84.87 C00042 (117.02, 223953.69)(118.0232, 9797.18) FindByMolecularFeature C4 H6 O4 2 HMDB00254 LMFA01170043
Succinic anhydride Succinic anhydride [ C4 H4 O3, overall=65.66, db=65.66, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 Succinic anhydride - 100.018 1.837 65.66 C19524 (99.0108, 23421.89)(100.0134, 1150.24) FindByMolecularFeature C4 H4 O3 2
Sulfoglycolithocholate -6.651 Sulfoglycolithocholate [ C26 H43 N O7 S, overall=92.56, db=92.56, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ] Sulfoglycolithocholate -6.651 - 513.2746 6.651 92.56 C11301 (512.2674, 10208.01)(513.2702, 3313.62)(514.2711, 1081.74) FindByMolecularFeature C26 H43 N O7 S 2 LMST05030004
Sunitinib +5.4455004 Sunitinib [ C22 H27 F N4 O2, overall=60.38, db=60.38, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ] 341031-54-7 Sunitinib +5.4455004 + 415.2418 5.4455004 60.38 D06402 (416.249, 10265.8)(417.2519, 2264.76) FindByMolecularFeature C22 H27 F N4 O2 2
Supinidine +6.2060003 Supinidine [ C8 H13 N O, overall=85.43, db=85.43, CAS ID=551-59-7, KEGG ID=C10400, METLIN ID=68306 ] 551-59-7 Supinidine +6.2060003 + 139.0998 6.2060003 85.43 C10400 (162.0898, 1756.44)(140.1071, 37006.33)(141.1102, 4407.95) FindByMolecularFeature C8 H13 N O 2
Tacrolimus +11.839001 Tacrolimus [ C44 H69 N O12, overall=58.95, db=58.95, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus +11.839001 + 803.4809 11.839001 58.95 C01375 (804.4882, 2618.1)(805.4922, 1963.75) FindByMolecularFeature C44 H69 N O12 2 LMPK04000003
Tamoxifen Tamoxifen [ C26 H29 N O, overall=81.37, db=81.37, CAS ID=10540-29-1, KEGG ID=C07108, METLIN ID=593 ] 10540-29-1 Tamoxifen + 393.2082 6.182 81.37 C07108 (394.2154, 26025.25)(395.2187, 6089.81)(396.2166, 2165.85) FindByMolecularFeature C26 H29 N O 2
Taurodeoxycholic acid -7.3805 Taurodeoxycholic acid [ C26 H45 N O6 S, overall=61.78, db=61.78, Lipid ID=LMST05040013, METLIN ID=57998 ] Taurodeoxycholic acid -7.3805 - 499.2958 7.3805 61.78 (498.2885, 3082.92)(499.2912, 1186.85) FindByMolecularFeature C26 H45 N O6 S 2 LMST05040013
Tauroursocholic acid Tauroursocholic acid [ C26 H45 N O7 S, overall=61.85, db=61.85, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid + 515.2907 6.297 61.85 (516.298, 5795.05)(517.3023, 2313.77) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014
Tauroursocholic acid -5.283 Tauroursocholic acid [ C26 H45 N O7 S, overall=86.21, db=86.21, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -5.283 - 515.2901 5.283 86.21 (514.2828, 10998.21)(515.2858, 4012.23)(516.2868, 1113.4) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014
Tauroursocholic acid -6.2795 Tauroursocholic acid [ C26 H45 N O7 S, overall=94.78, db=94.78, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -6.2795 - 515.2901 6.2795 94.78 (514.2827, 37237.15)(515.2862, 10992.67)(516.2853, 3606.46)(517.2862, 588.37) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014
Tauroursocholic acid -7.172 Tauroursocholic acid [ C26 H45 N O7 S, overall=91.00, db=91.00, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -7.172 - 515.2895 7.172 91 (514.2822, 30608.52)(515.2857, 9718.82)(516.2852, 2890.34)(517.2879, 580.95) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014
Tauroursodeoxycholic acid -8.077 Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=91.20, db=91.20, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ] 14605-22-2 Tauroursodeoxycholic acid -8.077 - 499.2948 8.077 91.2 C16868 (498.2875, 13149.27)(499.2913, 3728.98)(500.2881, 1252.59) FindByMolecularFeature C26 H45 N O6 S 2 LMST05040015
Tenuazonic acid +1.6275 Tenuazonic acid [ C10 H15 N O3, overall=34.90, db=34.90, CAS ID=27778-66-1, KEGG ID=C08511, METLIN ID=67032 ] 27778-66-1 Tenuazonic acid +1.6275 + 197.1065 1.6275 34.9 C08511 (220.0971, 3422.99)(198.1142, 3565.88)(215.1391, 2878.96) FindByMolecularFeature C10 H15 N O3 2
Tephcalostan B Tephcalostan B [ C20 H12 O6, overall=32.31, db=32.31, Lipid ID=LMPK12090002, METLIN ID=48316 ] Tephcalostan B - 348.0635 0.956 32.31 (347.0568, 2378.17)(348.0571, 1280.94)(349.0528, 1707.55)(407.0763, 883.9)(393.0633, 1072.48) FindByMolecularFeature C20 H12 O6 2 LMPK12090002
Tephroleocarpin B Tephroleocarpin B [ C21 H20 O4, overall=28.99, db=28.99, Lipid ID=LMPK12140183, METLIN ID=52672 ] Tephroleocarpin B + 336.1331 5.2390003 28.99 (359.1217, 3257.7)(337.1407, 5513.03) FindByMolecularFeature C21 H20 O4 2 LMPK12140183
TEPP TEPP [ C8 H20 O7 P2, overall=62.18, db=62.18, CAS ID=107-49-3, KEGG ID=C19017, METLIN ID=72768 ] 107-49-3 TEPP - 350.0915 6.6355 62.18 C19017 (349.0843, 8322.92)(350.0878, 1710.94)(351.0813, 2888.8)(352.0848, 589.61) FindByMolecularFeature C8 H20 O7 P2 2
Terpenoid EA-I Terpenoid EA-I [ C30 H40 O8, overall=73.35, db=73.35, CAS ID=92219-48-2, KEGG ID=C09198, METLIN ID=67508 ] 92219-48-2 Terpenoid EA-I - 588.2929 8.8225 73.35 C09198 (587.2856, 5819.21)(588.2895, 2141.75) FindByMolecularFeature C30 H40 O8 2
Tetrabromobisphenol A Tetrabromobisphenol A [ C15 H12 Br4 O2, overall=66.53, db=66.53, CAS ID=79-94-7, KEGG ID=C13620, METLIN ID=69598 ] 79-94-7 Tetrabromobisphenol A - 557.7699 0.87950003 66.53 C13620 (556.764, 2910.92)(538.7518, 14635.19)(539.752, 1136.07)(540.7486, 24518.16)(541.7505, 1749.9)(542.7458, 15735.62)(543.7509, 1075.27)(544.7426, 6433.14) FindByMolecularFeature C15 H12 Br4 O2 2
Tetrabromobisphenol A -0.8805 Tetrabromobisphenol A [ C15 H12 Br4 O2, overall=65.46, db=65.46, CAS ID=79-94-7, KEGG ID=C13620, METLIN ID=69598 ] 79-94-7 Tetrabromobisphenol A -0.8805 - 539.7593 0.8805 65.46 C13620 (538.752, 13735.28)(539.7525, 1092.24)(540.7493, 24672.87)(541.7513, 1867.17)(542.7457, 14576.9) FindByMolecularFeature C15 H12 Br4 O2 2
Tetrahomomethionine Tetrahomomethionine [ C9 H19 N O2 S, overall=93.94, db=93.94, CAS ID=, KEGG ID=C17225, METLIN ID=64504 ] Tetrahomomethionine + 205.1135 0.99249995 93.94 C17225 (206.1207, 63444.03)(207.1244, 5335.78)(208.1205, 4348.32) FindByMolecularFeature C9 H19 N O2 S 2
Tetranor-PGF1alpha +8.2685 Tetranor-PGF1alpha [ C16 H28 O5, overall=73.80, db=73.80, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha +8.2685 + 300.1939 8.2685 73.8 (323.1833, 13746.65)(324.1878, 3379.52)(301.2017, 3789.07)(318.2275, 12047.77)(319.2311, 3629.82) FindByMolecularFeature C16 H28 O5 2 LMFA03010213
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=65.00, db=65.00, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ] TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] + 871.763 13.4405 65 (872.769, 3193.16)(873.7738, 2419.29)(874.7828, 1717.14) FindByMolecularFeature C55 H98 O6 2 LMGL03010142
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +13.733999 TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=58.29, db=58.29, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ] TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +13.733999 + 871.7615 13.733999 58.29 (872.7691, 2383.49)(873.7729, 1428.1)(874.7856, 1835.95) FindByMolecularFeature C55 H98 O6 2 LMGL03010142
TG(8:0/8:0/8:0) TG(8:0/8:0/8:0) [ C27 H50 O6, overall=47.36, db=47.36, KEGG ID=C13044, METLIN ID=62029, HMP ID=HMDB11187 ] TG(8:0/8:0/8:0) + 470.3606 14.915 47.36 C13044 (493.3503, 2316.91)(488.3936, 1802.56) FindByMolecularFeature C27 H50 O6 2 HMDB11187
TGX-221 TGX-221 [ C21 H24 N4 O2, overall=76.21, db=76.21, CAS ID=663619-89-4, METLIN ID=45059 ] 663619-89-4 TGX-221 - 410.1958 6.935 76.21 (409.1885, 3726.33)(410.1914, 1005.71)(411.1932, 686.93) FindByMolecularFeature C21 H24 N4 O2 2
THA THA [ C24 H36 O2, overall=80.84, db=80.84, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA + 356.2716 7.648 80.84 (357.2788, 14028.92)(358.2819, 4198.11) FindByMolecularFeature C24 H36 O2 2 LMFA01030822
THA +10.415 THA [ C24 H36 O2, overall=99.58, db=99.58, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +10.415 + 374.282 10.415 99.58 (357.2787, 43656.69)(358.2823, 11631.34)(359.2866, 1939.29)(375.2891, 3636.08) FindByMolecularFeature C24 H36 O2 2 LMFA01030822
THA +10.422501 THA [ C24 H36 O2, overall=82.71, db=82.71, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +10.422501 + 356.2718 10.422501 82.71 (357.2791, 16938.51)(358.2819, 4694.87) FindByMolecularFeature C24 H36 O2 2 LMFA01030822
THA +7.877 THA [ C24 H36 O2, overall=76.80, db=76.80, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +7.877 + 356.2715 7.877 76.8 (357.2785, 11733.9)(358.2822, 3831.03) FindByMolecularFeature C24 H36 O2 2 LMFA01030822
Thalicsessine -10.797 Thalicsessine [ C22 H27 N O4, overall=73.84, db=73.84, CAS ID=113807-86-6, KEGG ID=C08714, METLIN ID=67148 ] 113807-86-6 Thalicsessine -10.797 - 429.2142 10.797 73.84 C08714 (428.2069, 2611.32)(429.2096, 820.59) FindByMolecularFeature C22 H27 N O4 2
Theaflavanin -5.2785 Theaflavanin [ C20 H16 O8, overall=75.94, db=75.94, CAS ID=4670-05-7, METLIN ID=44212 ] 5/7/4670 Theaflavanin -5.2785 - 384.0864 5.2785 75.94 (383.0791, 7094.87)(384.0813, 1209.27)(385.0866, 660.5) FindByMolecularFeature C20 H16 O8 2
Theophylline Theophylline [ C7 H8 N4 O2, overall=45.78, db=45.78, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ] 58-55-9 Theophylline + 180.0654 1.4005 45.78 C07130 (163.0622, 3562.39)(181.0726, 7753.1) FindByMolecularFeature C7 H8 N4 O2 2 HMDB01889
Thiobenzamide S,S-dioxide Thiobenzamide S,S-dioxide [ C7 H7 N O2 S, overall=98.09, db=98.09, KEGG ID=C16285, METLIN ID=71173 ] Thiobenzamide S,S-dioxide - 215.0247 1.6735001 98.09 C16285 (214.0175, 25706.23)(215.0201, 2299.84)(216.0149, 1505.7) FindByMolecularFeature C7 H7 N O2 S 2
Thr Cys Leu Thr Cys Leu [ C13 H25 N3 O5 S, overall=54.49, db=54.49, METLIN ID=18513 ] Thr Cys Leu + 335.1567 1.618 54.49 (318.1548, 4829.0)(336.1613, 5149.3)(337.1607, 1945.47)(338.1534, 1687.34) FindByMolecularFeature C13 H25 N3 O5 S 2
Thr Met Thr Met [ C9 H18 N2 O4 S, overall=27.68, db=27.68, METLIN ID=23684 ] Thr Met + 250.0967 4.1835003 27.68 (273.0863, 2606.25)(251.1035, 3068.0) FindByMolecularFeature C9 H18 N2 O4 S 2
Thr Phe Phe Thr Phe Phe [ C22 H27 N3 O5, overall=75.08, db=75.08, METLIN ID=23264 ] Thr Phe Phe + 435.1756 2.885 75.08 (436.1829, 6837.02)(437.1859, 1357.84) FindByMolecularFeature C22 H27 N3 O5 2
Threonic acid +1.451 Threonic acid [ C4 H8 O5, overall=73.67, db=73.67, Lipid ID=LMFA01050412, METLIN ID=45859 ] Threonic acid +1.451 + 136.0357 1.451 73.67 (159.027, 1183.36)(137.043, 152507.86)(138.0471, 10854.16) FindByMolecularFeature C4 H8 O5 2 LMFA01050412
Thysanone Thysanone [ C14 H12 O6, overall=59.15, db=59.15, Lipid ID=LMPK13030001, METLIN ID=53229 ] Thysanone - 276.0629 0.94949996 59.15 (275.0541, 1365.4)(335.078, 547.36)(321.0614, 7755.72)(322.0643, 1921.79)(323.0599, 1546.86) FindByMolecularFeature C14 H12 O6 2 LMPK13030001
Tiapride Tiapride [ C15 H24 N2 O4 S, overall=63.14, db=63.14, CAS ID=51012-32-9, METLIN ID=44330 ] 51012-32-9 Tiapride + 328.145 0.95949996 63.14 (329.1522, 15327.21)(330.1539, 3934.65) FindByMolecularFeature C15 H24 N2 O4 S 2
Tigloidine +4.801 Tigloidine [ C13 H21 N O2, overall=78.30, db=78.30, CAS ID=495-83-0, KEGG ID=C10868, METLIN ID=68642 ] 495-83-0 Tigloidine +4.801 + 223.1575 4.801 78.3 C10868 (224.1648, 13817.0)(225.1677, 2878.38) FindByMolecularFeature C13 H21 N O2 2
Totarol-19-Carboxylic Acid Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=57.84, db=57.84, CAS ID=, METLIN ID=44467 ] Totarol-19-Carboxylic Acid + 338.1843 4.3409996 57.84 (339.1915, 4487.27)(340.1964, 1674.45) FindByMolecularFeature C20 H28 O3 2
Trandolapril lactam (RU 46178) +8.0685005 Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=77.90, db=77.90, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) +8.0685005 + 429.2632 8.0685005 77.9 (430.2704, 7216.2)(431.2739, 2300.08) FindByMolecularFeature C24 H32 N2 O4 2
trans-1,2-Diphenylcyclobutane +4.839 trans-1,2-Diphenylcyclobutane [ C16 H16, overall=76.49, db=76.49, KEGG ID=C15449, METLIN ID=70915 ] trans-1,2-Diphenylcyclobutane +4.839 + 230.107 4.839 76.49 C15449 (231.1136, 6990.41)(232.1175, 1645.69) FindByMolecularFeature C16 H16 2
trans-3-Aminocyclopentane-1-carboxylic acid +1.299 trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=87.81, db=87.81, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid +1.299 + 129.079 1.299 87.81 C13696 (152.0709, 1040.79)(130.0863, 35629.77)(131.0891, 2469.24)(147.114, 1134.18) FindByMolecularFeature C6 H11 N O2 2
Triacanthine Triacanthine [ C10 H13 N5, overall=29.33, db=29.33, CAS ID=10091-84-6, KEGG ID=C08435, METLIN ID=66973 ] 10091-84-6 Triacanthine + 203.1184 5.26 29.33 C08435 (226.1085, 8736.25)(204.1244, 6344.01) FindByMolecularFeature C10 H13 N5 2
Triazamate Triazamate [ C13 H22 N4 O3 S, overall=67.89, db=67.89, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate + 314.1426 1.043 67.89 C18770 (337.1291, 1152.22)(315.1498, 5324.69)(316.1527, 1289.03)(317.1503, 1056.15) FindByMolecularFeature C13 H22 N4 O3 S 2
Tributyrin +5.3684998 Tributyrin [ C15 H26 O6, overall=53.34, db=53.34, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ] 60-01-5 Tributyrin +5.3684998 + 302.1693 5.3684998 53.34 C13870 (325.1587, 1958.92)(303.1824, 3792.17)(304.1775, 1247.29)(320.203, 3741.54) FindByMolecularFeature C15 H26 O6 2
Triclosan Triclosan [ C12 H7 Cl3 O2, overall=31.54, db=31.54, CAS ID=, KEGG ID=C12059, METLIN ID=43360 ] Triclosan - 333.9599 1.812 31.54 C12059 (332.9526, 4015.5)(333.952, 723.26) FindByMolecularFeature C12 H7 Cl3 O2 2
Tricrocin Tricrocin [ C38 H54 O19, overall=74.09, db=74.09, CAS ID=55750-84-0, KEGG ID=C17513, METLIN ID=58129, HMP ID=HMDB02376 ] 55750-84-0 Tricrocin + 831.3507 6.6330004 74.09 C17513 (832.358, 4459.03)(833.36, 1815.25)(834.3643, 1194.49) FindByMolecularFeature C38 H54 O19 2 HMDB02376
Tricrocin +6.896 Tricrocin [ C38 H54 O19, overall=70.81, db=70.81, CAS ID=55750-84-0, KEGG ID=C17513, METLIN ID=58129, HMP ID=HMDB02376 ] 55750-84-0 Tricrocin +6.896 + 831.3522 6.896 70.81 C17513 (832.3595, 3430.03)(833.3629, 2308.54)(834.3676, 1766.9) FindByMolecularFeature C38 H54 O19 2 HMDB02376
Triethylene glycol diglycidyl ether +5.8995 Triethylene glycol diglycidyl ether [ C12 H22 O6, overall=74.39, db=74.39, CAS ID=1954-28-5, KEGG ID=C19537, METLIN ID=73214 ] 1954-28-5 Triethylene glycol diglycidyl ether +5.8995 + 284.1243 5.8995 74.39 C19537 (267.1207, 1258.73)(285.1316, 6408.75)(286.1362, 1196.39) FindByMolecularFeature C12 H22 O6 2
Trihomomethionine +0.981 Trihomomethionine [ C8 H17 N O2 S, overall=77.06, db=77.06, CAS ID=, KEGG ID=C17221, METLIN ID=64500 ] Trihomomethionine +0.981 + 191.0975 0.981 77.06 C17221 (192.1048, 98002.34)(193.1078, 7477.66) FindByMolecularFeature C8 H17 N O2 S 2
Trimethobenzamide Trimethobenzamide [ C21 H28 N2 O5, overall=78.85, db=78.85, CAS ID=138-56-7, KEGG ID=C07178, METLIN ID=43363 ] 138-56-7 Trimethobenzamide + 388.1992 3.4755 78.85 C07178 (389.2065, 7713.8)(390.2098, 2168.67) FindByMolecularFeature C21 H28 N2 O5 2
Trimethylenetetraurea -5.631 Trimethylenetetraurea [ C7 H16 N8 O4, overall=61.38, db=61.38, KEGG ID=C06386, METLIN ID=66393 ] Trimethylenetetraurea -5.631 - 322.1347 5.631 61.38 C06386 (321.1274, 5035.96)(322.131, 1274.17) FindByMolecularFeature C7 H16 N8 O4 2
Tris(2-methyl-1-aziridinyl)phosphine oxide +4.5080004 Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=57.80, db=57.80, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide +4.5080004 + 215.1179 4.5080004 57.8 C19556 (198.1147, 1667.73)(238.1074, 4921.42)(216.1248, 4969.07)(217.1266, 1107.01) FindByMolecularFeature C9 H18 N3 O P 2
Tris(butoxyethyl)phosphate Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=65.90, db=65.90, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ] 78-51-3 Tris(butoxyethyl)phosphate - 458.2628 9.709 65.9 C14446 (457.2555, 4461.82)(458.261, 1349.53) FindByMolecularFeature C18 H39 O7 P 2
Triterpenoid -7.201 Triterpenoid [ C30 H48 O7 S, overall=92.08, db=92.08, METLIN ID=7049, HMP ID=HMDB04309 ] Triterpenoid -7.201 - 552.3102 7.201 92.08 (551.3029, 10665.85)(552.3062, 3681.14)(553.3052, 1236.34) FindByMolecularFeature C30 H48 O7 S 2 HMDB04309
Tropolone -4.361 Tropolone [ C7 H6 O2, overall=87.02, db=87.02, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ] 533-75-5 Tropolone -4.361 - 122.0368 4.361 87.02 C15474 (121.0295, 14993.02)(122.0331, 1367.33) FindByMolecularFeature C7 H6 O2 2
Trp His +1.6265 Trp His [ C17 H19 N5 O3, overall=47.31, db=47.31, METLIN ID=23887 ] Trp His +1.6265 + 341.15 1.6265 47.31 (342.16, 2588.95)(359.1823, 3084.75) FindByMolecularFeature C17 H19 N5 O3 2
Trp Lys Arg Trp Lys Arg [ C23 H36 N8 O4, overall=85.84, db=85.84, METLIN ID=23259 ] Trp Lys Arg + 505.3098 4.9189997 85.84 (506.3171, 19757.82)(507.3198, 5434.16)(508.3246, 1277.66) FindByMolecularFeature C23 H36 N8 O4 2
Trp Met Trp Trp Met Trp [ C27 H31 N5 O4 S, overall=68.12, db=68.12, METLIN ID=23411 ] Trp Met Trp - 581.231 1.6145 68.12 (580.2237, 4936.59)(581.2275, 1535.04) FindByMolecularFeature C27 H31 N5 O4 S 2
Trp Tyr Phe Trp Tyr Phe [ C29 H30 N4 O5, overall=59.54, db=59.54, METLIN ID=17034 ] Trp Tyr Phe - 574.2446 10.5865 59.54 (573.2364, 1869.57)(574.2383, 1068.6) FindByMolecularFeature C29 H30 N4 O5 2
Tuliposide A +1.6359999 Tuliposide A [ C11 H18 O8, overall=38.79, db=38.79, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A +1.6359999 + 278.1005 1.6359999 38.79 C08561 (301.091, 4381.4)(296.133, 3040.05) FindByMolecularFeature C11 H18 O8 2
Tulobuterol Tulobuterol [ C12 H18 Cl N O, overall=30.08, db=30.08, CAS ID=41570-61-0, KEGG ID=D02151, METLIN ID=44379 ] 41570-61-0 Tulobuterol + 244.1318 5.9045 30.08 D02151 (227.1279, 1714.88)(245.1393, 2896.83) FindByMolecularFeature C12 H18 Cl N O 2
Tussilagine +1.4 Tussilagine [ C10 H17 N O3, overall=41.25, db=41.25, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine +1.4 + 199.1222 1.4 41.25 C10411 (222.1121, 4865.72)(200.1293, 5580.85)(217.1542, 2727.25) FindByMolecularFeature C10 H17 N O3 2
Tussilagine +3.048 Tussilagine [ C10 H17 N O3, overall=18.42, db=18.42, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine +3.048 + 199.1233 3.048 18.42 C10411 (222.1131, 5392.88)(200.1284, 4117.64)(201.1268, 1290.24)(217.1553, 3619.44) FindByMolecularFeature C10 H17 N O3 2
Tutin -6.349 Tutin [ C15 H18 O6, overall=81.84, db=81.84, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ] 2571-22-4 Tutin -6.349 - 294.1095 6.349 81.84 C09570 (293.1022, 12296.25)(294.1056, 2293.64) FindByMolecularFeature C15 H18 O6 2
Tyr Asn Ser Tyr Asn Ser [ C16 H22 N4 O7, overall=82.60, db=82.60, METLIN ID=23492 ] Tyr Asn Ser + 382.1487 1.3959999 82.6 (383.156, 9828.08)(384.1592, 2143.83)(400.1845, 2461.79)(765.3025, 1920.77) FindByMolecularFeature C16 H22 N4 O7 2
Tyr Asn Ser +3.108 Tyr Asn Ser [ C16 H22 N4 O7, overall=71.13, db=71.13, METLIN ID=23492 ] Tyr Asn Ser +3.108 + 382.1477 3.108 71.13 (383.1543, 10721.28)(384.1599, 2454.0)(765.3015, 9588.54)(766.306, 3200.59) FindByMolecularFeature C16 H22 N4 O7 2
Tyr Asn Ser +3.4629998 Tyr Asn Ser [ C16 H22 N4 O7, overall=49.73, db=49.73, METLIN ID=23492 ] Tyr Asn Ser +3.4629998 + 382.1488 3.4629998 49.73 (383.159, 2637.18)(765.3018, 4907.38)(766.3058, 2102.11) FindByMolecularFeature C16 H22 N4 O7 2
Tyr Asn Thr Tyr Asn Thr [ C17 H24 N4 O7, overall=57.36, db=57.36, METLIN ID=20164 ] Tyr Asn Thr + 396.1617 1.618 57.36 (397.1718, 6048.43)(398.1719, 2118.9) FindByMolecularFeature C17 H24 N4 O7 2
Tyr His Asp Tyr His Asp [ C19 H23 N5 O7, overall=77.30, db=77.30, METLIN ID=17483 ] Tyr His Asp + 433.1581 3.0749998 77.3 (434.1654, 8547.53)(435.1683, 1971.07) FindByMolecularFeature C19 H23 N5 O7 2
Tyr Leu +3.891 Tyr Leu [ C15 H22 N2 O4, overall=82.02, db=82.02, METLIN ID=24037 ] Tyr Leu +3.891 + 294.1586 3.891 82.02 (295.1658, 41972.88)(296.169, 8687.07) FindByMolecularFeature C15 H22 N2 O4 2
Tyr Leu +4.5649996 Tyr Leu [ C15 H22 N2 O4, overall=60.31, db=60.31, METLIN ID=24037 ] Tyr Leu +4.5649996 + 294.1604 4.5649996 60.31 (295.1652, 7498.81)(296.1656, 2167.54) FindByMolecularFeature C15 H22 N2 O4 2
Tyr Leu Val Tyr Leu Val [ C20 H31 N3 O5, overall=49.04, db=49.04, METLIN ID=15886 ] Tyr Leu Val + 415.2057 4.7489996 49.04 (416.2129, 5544.15)(417.2147, 1874.04) FindByMolecularFeature C20 H31 N3 O5 2
Tyr Thr Tyr Thr [ C13 H18 N2 O5, overall=24.73, db=24.73, METLIN ID=23704 ] Tyr Thr + 282.1194 1.6035 24.73 (305.102, 1579.78)(283.1285, 1803.56)(300.1525, 2896.14) FindByMolecularFeature C13 H18 N2 O5 2
Tyr Thr +3.045 Tyr Thr [ C13 H18 N2 O5, overall=59.99, db=59.99, METLIN ID=23704 ] Tyr Thr +3.045 + 282.1224 3.045 59.99 (283.1296, 12743.53)(284.1328, 4101.86)(300.1529, 1426.02) FindByMolecularFeature C13 H18 N2 O5 2
Tyramine-O-sulfate +1.7639999 Tyramine-O-sulfate [ C8 H11 N O4 S, overall=73.94, db=73.94, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ] 30223-92-8 Tyramine-O-sulfate +1.7639999 + 217.0416 1.7639999 73.94 (218.0489, 21873.29)(219.0524, 2374.03) FindByMolecularFeature C8 H11 N O4 S 2 HMDB06409
Tyr-Lys-OH Tyr-Lys-OH [ C21 H25 N3 O7, overall=53.35, db=53.35, METLIN ID=65264 ] Tyr-Lys-OH + 431.1722 3.729 53.35 (432.1794, 7370.69)(433.1838, 2327.84) FindByMolecularFeature C21 H25 N3 O7 2
Ubiquinone (Q2) Ubiquinone (Q2) [ C19 H26 O4, overall=50.34, db=50.34, CAS ID=606-06-4, KEGG ID=C00399, METLIN ID=226 ] 606-06-4 Ubiquinone (Q2) + 340.1672 3.7705002 50.34 C00399 (341.1744, 9693.55)(342.1719, 4695.27) FindByMolecularFeature C19 H26 O4 2
UDP-3-ketoglucose +6.6105 UDP-3-ketoglucose [ C15 H22 N2 O17 P2, overall=37.90, db=37.90, CAS ID=, KEGG ID=C12210, METLIN ID=63727 ] UDP-3-ketoglucose +6.6105 + 586.0262 6.6105 37.9 C12210 (587.0329, 40772.24)(588.0321, 1497.55) FindByMolecularFeature C15 H22 N2 O17 P2 2
Undecanedioic acid Undecanedioic acid [ C11 H20 O4, overall=48.68, db=48.68, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ] 1852-04-6 Undecanedioic acid + 216.1364 5.6275 48.68 (199.1332, 4390.77)(200.1324, 1456.42)(239.1278, 2972.7)(217.1448, 1755.81) FindByMolecularFeature C11 H20 O4 2 HMDB00888 LMFA01170007
Uplandicine +3.319 Uplandicine [ C17 H27 N O7, overall=70.35, db=70.35, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ] 74202-10-1 Uplandicine +3.319 + 374.2049 3.319 70.35 C10412 (375.2122, 7654.62)(376.2166, 2195.43) FindByMolecularFeature C17 H27 N O7 2
Uplandicine +6.028 Uplandicine [ C17 H27 N O7, overall=45.42, db=45.42, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ] 74202-10-1 Uplandicine +6.028 + 357.1794 6.028 45.42 C10412 (380.1692, 1786.66)(358.1884, 3408.6)(359.1924, 1269.23) FindByMolecularFeature C17 H27 N O7 2
Val Asn Leu +3.98 Val Asn Leu [ C15 H28 N4 O5, overall=85.75, db=85.75, METLIN ID=19089 ] Val Asn Leu +3.98 + 344.2059 3.98 85.75 (367.1941, 1890.97)(345.2132, 13725.49)(346.216, 2491.72) FindByMolecularFeature C15 H28 N4 O5 2
Val Gly Ile +4.1545 Val Gly Ile [ C13 H25 N3 O4, overall=80.75, db=80.75, METLIN ID=21121 ] Val Gly Ile +4.1545 + 287.1852 4.1545 80.75 (310.1754, 3183.96)(288.192, 9169.35)(289.197, 1530.37) FindByMolecularFeature C13 H25 N3 O4 2
Val Gly Tyr Val Gly Tyr [ C16 H23 N3 O5, overall=70.00, db=70.00, METLIN ID=21785 ] Val Gly Tyr + 354.1894 3.9559999 70 (355.1967, 13305.72)(356.1999, 3057.42)(357.2081, 2031.91) FindByMolecularFeature C16 H23 N3 O5 2
Val Gly Val Val Gly Val [ C12 H23 N3 O4, overall=47.35, db=47.35, METLIN ID=23531 ] Val Gly Val + 273.1694 3.72 47.35 (296.1592, 4636.59)(297.1558, 739.0)(274.1764, 11778.77) FindByMolecularFeature C12 H23 N3 O4 2
Val His Ser Val His Ser [ C14 H23 N5 O5, overall=43.29, db=43.29, METLIN ID=22324 ] Val His Ser + 341.1668 5.7915 43.29 (342.1741, 7141.88)(343.1744, 1765.98) FindByMolecularFeature C14 H23 N5 O5 2
Val Ile Ser +3.538 Val Ile Ser [ C14 H27 N3 O5, overall=57.02, db=57.02, METLIN ID=18730 ] Val Ile Ser +3.538 + 317.1949 3.538 57.02 (340.1783, 2242.08)(318.2011, 5615.67)(319.2043, 1972.23) FindByMolecularFeature C14 H27 N3 O5 2
Val Leu -4.356 Val Leu [ C11 H22 N2 O3, overall=83.49, db=83.49, METLIN ID=23950 ] Val Leu -4.356 - 230.1631 4.356 83.49 (229.1558, 6838.34)(230.1585, 1126.19) FindByMolecularFeature C11 H22 N2 O3 2
Val Tyr His Val Tyr His [ C20 H27 N5 O5, overall=43.92, db=43.92, METLIN ID=17347 ] Val Tyr His - 417.2052 6.632 43.92 (416.1979, 4676.89)(417.2005, 1600.09) FindByMolecularFeature C20 H27 N5 O5 2
Val Val +3.072 Val Val [ C10 H20 N2 O3, overall=71.89, db=71.89, METLIN ID=23988 ] Val Val +3.072 + 216.1481 3.072 71.89 (239.1399, 9171.83)(217.1554, 75040.77)(218.1526, 12421.55) FindByMolecularFeature C10 H20 N2 O3 2
Val Val Lys Val Val Lys [ C16 H32 N4 O4, overall=83.55, db=83.55, METLIN ID=17111 ] Val Val Lys + 344.2423 3.4285002 83.55 (345.2488, 19009.64)(346.2525, 3695.28) FindByMolecularFeature C16 H32 N4 O4 2
Valerianine Valerianine [ C11 H15 N O, overall=45.83, db=45.83, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ] 30634-66-3 Valerianine + 182.0703 1.6305 45.83 C09991 (200.104, 7933.52)(382.1712, 2313.84) FindByMolecularFeature C11 H15 N O 2
Valerianine +2.195 Valerianine [ C11 H15 N O, overall=84.49, db=84.49, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ] 30634-66-3 Valerianine +2.195 + 199.0966 2.195 84.49 C09991 (200.1038, 13325.51)(201.1071, 1743.23) FindByMolecularFeature C11 H15 N O 2
Viloxazine Viloxazine [ C13 H19 N O3, overall=82.17, db=82.17, CAS ID=46817-91-8, KEGG ID=D08673, METLIN ID=85031 ] 46817-91-8 Viloxazine + 237.1368 3.48 82.17 D08673 (238.1441, 26727.21)(239.1454, 3707.82)(255.1702, 3748.69) FindByMolecularFeature C13 H19 N O3 2
Vismione D Vismione D [ C25 H30 O5, overall=66.49, db=66.49, CAS ID=87605-72-9, KEGG ID=C09977, METLIN ID=68060 ] 87605-72-9 Vismione D + 432.1906 7.191 66.49 C09977 (455.1809, 1386.16)(433.2001, 3410.34)(434.2012, 1215.06) FindByMolecularFeature C25 H30 O5 2
Volkenin +1.1385 Volkenin [ C12 H17 N O7, overall=80.29, db=80.29, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ] 66575-40-4 Volkenin +1.1385 + 287.1009 1.1385 80.29 C08344 (288.1083, 3133.55)(305.1347, 15511.35)(306.1387, 1565.66) FindByMolecularFeature C12 H17 N O7 2
V-PYRRO/NO +1.4805 V-PYRRO/NO [ C6 H11 N3 O2, overall=83.73, db=83.73, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +1.4805 + 157.0856 1.4805 83.73 (158.093, 19323.51)(159.0963, 1754.46) FindByMolecularFeature C6 H11 N3 O2 2
XCT 790 XCT 790 [ C23 H13 F9 N4 O3 S, overall=39.78, db=39.78, CAS ID=725247-18-7, KEGG ID=C15641, METLIN ID=70994 ] 725247-18-7 XCT 790 - 596.0613 5.6025 39.78 C15641 (595.0541, 4238.81)(596.0565, 1506.23) FindByMolecularFeature C23 H13 F9 N4 O3 S 2
Xylobiose Xylobiose [ C10 H18 O9, overall=46.31, db=46.31, CAS ID=6860-47-5, KEGG ID=C01630, METLIN ID=65624 ] 6860-47-5 Xylobiose + 282.0945 1.0645 46.31 C01630 (305.0849, 7667.87)(300.1269, 2179.05) FindByMolecularFeature C10 H18 O9 2
Zaprinast +0.93700004 Zaprinast [ C13 H13 N5 O2, overall=63.49, db=63.49, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast +0.93700004 + 288.1328 0.93700004 63.49 (289.1401, 18307.72)(290.1427, 5615.0) FindByMolecularFeature C13 H13 N5 O2 2
Zearalanone +10.401 Zearalanone [ C18 H24 O5, overall=55.59, db=55.59, CAS ID=5975-78-0, KEGG ID=C14754, METLIN ID=70308 ] 5975-78-0 Zearalanone +10.401 + 320.1636 10.401 55.59 C14754 (343.1509, 1467.85)(338.1977, 3762.57)(339.2006, 1475.01) FindByMolecularFeature C18 H24 O5 2
Zephyramine Zephyramine [ C17 H21 N O3, overall=77.04, db=77.04, KEGG ID=C12195, METLIN ID=69359 ] Zephyramine + 287.1523 9.77 77.04 C12195 (288.1596, 10445.36)(289.1647, 2431.15) FindByMolecularFeature C17 H21 N O3 2
Zuclopenthixol sulfoxide Zuclopenthixol sulfoxide [ C22 H25 Cl N2 O2 S, overall=56.59, db=56.59, CAS ID=21642-93-3, METLIN ID=3110 ] 21642-93-3 Zuclopenthixol sulfoxide + 438.1142 1.4089999 56.59 (439.1215, 10267.28)(440.1257, 2183.86)(441.1336, 1760.44) FindByMolecularFeature C22 H25 Cl N2 O2 S 2
Zygadenine Zygadenine [ C27 H43 N O7, overall=55.27, db=55.27, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ] 545-45-9 Zygadenine - 493.3017 7.762 55.27 C10831 (492.2944, 6785.24)(493.2981, 1998.78)(494.295, 1367.08) FindByMolecularFeature C27 H43 N O7 2
Zygadenine -9.058001 Zygadenine [ C27 H43 N O7, overall=77.15, db=77.15, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ] 545-45-9 Zygadenine -9.058001 - 493.3017 9.058001 77.15 C10831 (492.2944, 7991.67)(493.3016, 2508.1)(494.2997, 1096.27) FindByMolecularFeature C27 H43 N O7 2
(-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone (-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone [ C24 H16 O6, overall=75.80, db=75.80, Lipid ID=LMPK12111648, METLIN ID=50066 ] (-)-8-(2-Carboxy-1-phenylethyl)-3,5,7-trihydroxyflavone delta-lactone + 400.0941 3.984 75.8 (401.1014, 11292.36)(402.1067, 2327.46) FindByMolecularFeature C24 H16 O6 1 LMPK12111648
(-)-erythro-(2R,3R)-Dihydroxybutylamide +1.182 (-)-erythro-(2R,3R)-Dihydroxybutylamide [ C4 H9 N O3, overall=47.62, db=47.62, KEGG ID=C11108, METLIN ID=68849 ] (-)-erythro-(2R,3R)-Dihydroxybutylamide +1.182 + 119.0583 1.182 47.62 C11108 (142.0476, 1702.99)(120.0655, 7029.35) FindByMolecularFeature C4 H9 N O3 1
(-)-Fusidic acid (-)-Fusidic acid [ C31 H48 O6, overall=67.28, db=67.28, KEGG ID=C06694, METLIN ID=53761 ] (-)-Fusidic acid + 538.3251 6.795 67.28 C06694 (539.3324, 5586.75)(540.3358, 2152.5) FindByMolecularFeature C31 H48 O6 1
(-)-Fusidic acid +6.89 (-)-Fusidic acid [ C31 H48 O6, overall=85.43, db=85.43, KEGG ID=C06694, METLIN ID=53761 ] (-)-Fusidic acid +6.89 + 538.3253 6.89 85.43 C06694 (539.3326, 25047.77)(540.3352, 8154.49)(541.336, 2546.08) FindByMolecularFeature C31 H48 O6 1
(-)-Illudin M +5.608 (-)-Illudin M [ C15 H20 O3, overall=44.37, db=44.37, KEGG ID=C09687, METLIN ID=53504 ] (-)-Illudin M +5.608 + 248.1423 5.608 44.37 C09687 (249.1496, 6243.79)(250.1552, 2425.99) FindByMolecularFeature C15 H20 O3 1
(-)-Kanshone A +9.919 (-)-Kanshone A [ C15 H24 O2, overall=32.61, db=32.61, METLIN ID=53426 ] (-)-Kanshone A +9.919 + 236.1782 9.919 32.61 (237.1845, 1843.23)(254.2135, 1927.69) FindByMolecularFeature C15 H24 O2 1
(-)-menthyl beta-D-glucoside (-)-menthyl beta-D-glucoside [ C16 H30 O6, overall=46.91, db=46.91, KEGG ID=C03962, METLIN ID=53320 ] (-)-menthyl beta-D-glucoside + 318.2044 7.769 46.91 C03962 (341.1941, 3047.75)(336.2376, 4395.42) FindByMolecularFeature C16 H30 O6 1
(-)-Methallenestrilphenol (-)-Methallenestrilphenol [ C17 H20 O3, overall=59.14, db=59.14, KEGG ID=C15153, METLIN ID=70643 ] (-)-Methallenestrilphenol + 272.1388 3.2 59.14 C15153 (295.1303, 2661.83)(273.1454, 11404.59)(274.1485, 2274.93) FindByMolecularFeature C17 H20 O3 1
(-)-Methallenestrilphenol +4.569 (-)-Methallenestrilphenol [ C17 H20 O3, overall=71.47, db=71.47, KEGG ID=C15153, METLIN ID=70643 ] (-)-Methallenestrilphenol +4.569 + 294.1216 4.569 71.47 C15153 (295.1289, 7420.87)(296.1367, 1666.61) FindByMolecularFeature C17 H20 O3 1
(-)-Pinoresinol glucoside (-)-Pinoresinol glucoside [ C26 H32 O11, overall=57.76, db=57.76, KEGG ID=C17529, METLIN ID=71761 ] (-)-Pinoresinol glucoside - 260.0988 1.61 57.76 C17529 (519.1909, 5188.37)(520.1943, 1491.07)(259.0902, 1325.19) FindByMolecularFeature C26 H32 O11 1
(-)-Salvisyriacolide -6.902 (-)-Salvisyriacolide [ C25 H40 O6, overall=92.47, db=92.47, METLIN ID=53744 ] (-)-Salvisyriacolide -6.902 - 436.2806 6.902 92.47 (435.2734, 16301.49)(436.277, 4497.41)(437.2801, 1019.42) FindByMolecularFeature C25 H40 O6 1
(-)-Spongiane-15,16-diol (-)-Spongiane-15,16-diol [ C20 H34 O3, overall=63.87, db=63.87, METLIN ID=53625 ] (-)-Spongiane-15,16-diol - 322.2499 11.529 63.87 (321.2426, 4579.57)(322.2457, 1602.99) FindByMolecularFeature C20 H34 O3 1
(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone [ C17 H30 O, overall=79.18, db=79.18, KEGG ID=C15464, METLIN ID=70928 ] (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone + 272.211 4.998 79.18 C15464 (273.2183, 6499.59)(274.22, 1331.85) FindByMolecularFeature C17 H30 O 1
(+)-2,7-Dideoxypancratistatin (+)-2,7-Dideoxypancratistatin [ C14 H15 N O6, overall=46.78, db=46.78, KEGG ID=C12256, METLIN ID=69398 ] (+)-2,7-Dideoxypancratistatin + 138.0327 3.595 46.78 C12256 (156.067, 1917.18)(294.0977, 2404.95) FindByMolecularFeature C14 H15 N O6 1
(+)-3,7(11)-Acoradiene (+)-3,7(11)-Acoradiene [ C15 H22 O, overall=40.88, db=40.88, METLIN ID=53522 ] (+)-3,7(11)-Acoradiene + 218.1676 10.614 40.88 (201.1633, 1828.29)(219.1756, 2758.54) FindByMolecularFeature C15 H22 O 1
(+)-3-hydroxy pelargonic acid (+)-3-hydroxy pelargonic acid [ C9 H18 O3, overall=45.84, db=45.84, Lipid ID=LMFA01050025, METLIN ID=35407 ] (+)-3-hydroxy pelargonic acid + 174.126 1.622 45.84 (371.239, 3795.67)(372.2355, 1701.44)(192.16, 15736.2) FindByMolecularFeature C9 H18 O3 1 LMFA01050025
(+)-7beta-Hydroxy-15-beyeren-19-oic acid +11.864 (+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=51.18, db=51.18, METLIN ID=53636 ] (+)-7beta-Hydroxy-15-beyeren-19-oic acid +11.864 + 318.2177 11.864 51.18 (319.225, 4043.64)(320.2314, 2310.65) FindByMolecularFeature C20 H30 O3 1
(+)-Echinoisoflavanone (+)-Echinoisoflavanone [ C22 H24 O7, overall=75.92, db=75.92, Lipid ID=LMPK12050508, METLIN ID=48012 ] (+)-Echinoisoflavanone + 417.1787 4.66 75.92 (418.186, 12181.22)(419.1893, 3743.72) FindByMolecularFeature C22 H24 O7 1 LMPK12050508
(+)-Eudesmin -5.608 (+)-Eudesmin [ C22 H26 O6, overall=69.32, db=69.32, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -5.608 - 386.1749 5.608 69.32 C10561 (385.1677, 3730.77)(386.1706, 1073.24) FindByMolecularFeature C22 H26 O6 1
(+)-Eudesmin -6.745 (+)-Eudesmin [ C22 H26 O6, overall=66.92, db=66.92, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -6.745 - 386.1745 6.745 66.92 C10561 (385.1673, 2957.02)(386.1731, 752.92) FindByMolecularFeature C22 H26 O6 1
(+)-Muscarine (+)-Muscarine [ C9 H20 N O2, overall=43.05, db=43.05, CAS ID=24570-49-8, METLIN ID=64739 ] 24570-49-8 (+)-Muscarine + 156.1165 6.565 43.05 (179.1077, 1238.34)(174.1498, 2659.85) FindByMolecularFeature C9 H20 N O2 1
(+)-Neomenthol (+)-Neomenthol [ C10 H20 O, overall=56.88, db=56.88, KEGG ID=C00553, METLIN ID=41064 ] (+)-Neomenthol - 156.1512 9.241 56.88 C00553 (155.1445, 982.8)(201.1492, 2995.69)(202.154, 1042.08) FindByMolecularFeature C10 H20 O 1
(+)-Plicamine (+)-Plicamine [ C26 H26 N2 O6, overall=54.46, db=54.46, KEGG ID=C12254, METLIN ID=69396 ] (+)-Plicamine - 522.1988 3.507 54.46 C12254 (521.1915, 2043.0)(522.1934, 979.96) FindByMolecularFeature C26 H26 N2 O6 1
(+)-Plicamine -7.144 (+)-Plicamine [ C26 H26 N2 O6, overall=89.58, db=89.58, KEGG ID=C12254, METLIN ID=69396 ] (+)-Plicamine -7.144 - 522.202 7.144 89.58 C12254 (521.1947, 5597.59)(522.1984, 1934.67)(523.1996, 548.05) FindByMolecularFeature C26 H26 N2 O6 1
(+)-Sceletium A4 (+)-Sceletium A4 [ C20 H24 N2 O2, overall=68.70, db=68.70, KEGG ID=C12259, METLIN ID=69401 ] (+)-Sceletium A4 + 341.2123 5.433 68.7 C12259 (342.2196, 13032.78)(343.2218, 3729.35) FindByMolecularFeature C20 H24 N2 O2 1
(+)-Syringaresinol (+)-Syringaresinol [ C22 H26 O8, overall=57.36, db=57.36, CAS ID=21453-69-0, KEGG ID=C10889, METLIN ID=68659 ] 21453-69-0 (+)-Syringaresinol - 418.1649 6.021 57.36 C10889 (417.1576, 3279.28)(418.1613, 1167.62) FindByMolecularFeature C22 H26 O8 1
(+)-Veraguensin +1.618 (+)-Veraguensin [ C22 H28 O5, overall=48.67, db=48.67, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ] 19950-55-1 (+)-Veraguensin +1.618 + 372.1938 1.618 48.67 C10892 (373.201, 4304.84)(374.2008, 2202.13) FindByMolecularFeature C22 H28 O5 1
(+)-Vestitol (+)-Vestitol [ C16 H16 O4, overall=47.36, db=47.36, Lipid ID=LMPK12080026, KEGG ID=C10540, METLIN ID=48271 ] (+)-Vestitol + 272.1017 1.329 47.36 C10540 (273.1091, 2134.15)(290.1354, 11170.93)(291.1358, 1980.1) FindByMolecularFeature C16 H16 O4 1 LMPK12080026
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +5.747 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=84.88, db=84.88, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +5.747 + 293.1994 5.747 84.88 C04875 (294.2066, 12525.75)(295.2092, 2552.81) FindByMolecularFeature C17 H27 N O3 1
(+/-)-6-Hydroxy-3-oxo-alpha-ionol +13.735 (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=3.48, db=3.48, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol +13.735 + 224.139 13.735 3.48 C04166 (242.1735, 1533.09)(449.2845, 2037.46) FindByMolecularFeature C13 H20 O3 1
(+/-)-6-Hydroxy-3-oxo-alpha-ionol -5.134 (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=76.69, db=76.69, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol -5.134 - 270.1457 5.134 76.69 C04166 (269.1384, 3440.11)(270.142, 689.75) FindByMolecularFeature C13 H20 O3 1
(±)-Desethylhydroxychloroquine (±)-Desethylhydroxychloroquine [ C16 H22 Cl N3 O, overall=56.61, db=56.61, CAS ID=4298-15-1, METLIN ID=3186 ] 4298-15-1 (±)-Desethylhydroxychloroquine + 307.1451 5.456 56.61 (308.1526, 9716.63)(309.157, 2061.23)(615.2961, 3783.19)(616.2965, 1615.3) FindByMolecularFeature C16 H22 Cl N3 O 1
(10S)-Juvenile hormone III acid diol (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=46.77, db=46.77, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol + 270.1845 9.512 46.77 C16506 (293.1728, 1852.75)(271.1929, 1616.17) FindByMolecularFeature C15 H26 O4 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.069 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=53.39, db=53.39, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +1.069 + 231.1152 1.069 53.39 (232.1225, 6177.35)(233.116, 1882.81) FindByMolecularFeature C13 H15 N2 O2 1
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.413 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=50.42, db=50.42, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +4.413 + 231.112 4.413 50.42 (232.1193, 6508.18)(233.1277, 2533.09) FindByMolecularFeature C13 H15 N2 O2 1
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +10.604 (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=60.98, db=60.98, Lipid ID=LMFA02010014, METLIN ID=74959 ] (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid +10.604 + 268.2041 10.604 60.98 (269.2114, 5705.94)(270.2145, 2130.33) FindByMolecularFeature C16 H28 O3 1 LMFA02010014
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate +4.979 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=24.39, db=24.39, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ] (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate +4.979 + 240.0651 4.979 24.39 C05817 (263.053, 2204.63)(241.0734, 2278.09) FindByMolecularFeature C11 H12 O6 1
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.414 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=44.37, db=44.37, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ] (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.414 - 240.065 3.414 44.37 C05817 (239.057, 2192.13)(299.0809, 951.18) FindByMolecularFeature C11 H12 O6 1
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.565 (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate [ C11 H12 O6, overall=44.69, db=44.69, CAS ID=, KEGG ID=C05817, METLIN ID=63986 ] (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate -3.565 - 240.0628 3.565 44.69 C05817 (239.0561, 1753.56)(240.0545, 577.45)(285.0578, 604.45) FindByMolecularFeature C11 H12 O6 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=43.34, db=43.34, KEGG ID=C19831, METLIN ID=73385 ] (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate + 155.0591 3.273 43.34 C19831 (178.0479, 1554.43)(156.0664, 9475.95) FindByMolecularFeature C7 H9 N O3 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate +1.123 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=47.52, db=47.52, KEGG ID=C19831, METLIN ID=73385 ] (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate +1.123 + 155.0588 1.123 47.52 C19831 (156.0674, 2114.27)(173.0922, 4659.56) FindByMolecularFeature C7 H9 N O3 1
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.634 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=68.27, db=68.27, KEGG ID=C19831, METLIN ID=73385 ] (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.634 - 201.0636 1.634 68.27 C19831 (200.0563, 5967.86)(201.0556, 865.12) FindByMolecularFeature C7 H9 N O3 1
(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol [ C24 H36 O2, overall=46.15, db=46.15, Lipid ID=LMST03020688, METLIN ID=57900 ] (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol + 339.2461 10.666 46.15 (340.2542, 3442.73)(357.2781, 4720.29) FindByMolecularFeature C24 H36 O2 1 LMST03020688
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=79.44, db=79.44, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid + 240.1732 6.127 79.44 (223.1698, 7837.14)(224.1753, 1938.35)(241.1805, 10978.67)(242.1841, 2207.68) FindByMolecularFeature C14 H24 O3 1 LMFA02010016
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +0.928 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=80.81, db=80.81, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +0.928 + 262.1534 0.928 80.81 (263.1607, 14284.72)(264.1639, 1869.31) FindByMolecularFeature C14 H24 O3 1 LMFA02010016
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.7 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=82.78, db=82.78, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid -5.7 - 286.1774 5.7 82.78 (285.1701, 9905.76)(286.1734, 1863.09) FindByMolecularFeature C14 H24 O3 1 LMFA02010016
(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate [ C8 H10 Cl2 O2, overall=56.46, db=56.46, KEGG ID=C19844, METLIN ID=73392 ] (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate - 208.0039 3.416 56.46 C19844 (206.9966, 36409.02)(207.9996, 2631.12)(208.9938, 1935.94) FindByMolecularFeature C8 H10 Cl2 O2 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +6.723 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=76.35, db=76.35, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +6.723 + 408.2874 6.723 76.35 (431.2765, 17757.81)(432.2797, 5716.3)(839.5647, 4928.08)(840.5616, 2782.0)(426.3218, 4031.95)(427.3245, 1425.93) FindByMolecularFeature C24 H40 O5 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.21 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=79.80, db=79.80, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.21 + 425.3137 7.21 79.8 (426.321, 9798.99)(427.3243, 2913.9) FindByMolecularFeature C24 H40 O5 1
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.783 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=97.15, db=97.15, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +7.783 + 408.2886 7.783 97.15 (409.2942, 1855.29)(426.3224, 358610.44)(427.325, 103478.84)(428.3275, 16468.92)(429.3298, 2254.64) FindByMolecularFeature C24 H40 O5 1
(23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.748 (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=71.44, db=71.44, METLIN ID=42697 ] (23S)-3?,7?,23-Trihydroxy-5?-cholan-24-oic Acid -8.748 - 408.2863 8.748 71.44 (407.279, 4100.69)(408.2815, 1285.85) FindByMolecularFeature C24 H40 O5 1
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +8.265 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=64.86, db=64.86, Lipid ID=LMST05040007, METLIN ID=57993 ] (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +8.265 + 557.3389 8.265 64.86 (558.344, 1157.44)(575.373, 5153.2)(576.3746, 1891.47) FindByMolecularFeature C29 H51 N O7 S 1 LMST05040007
(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.952 (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone [ C19 H18 O3, overall=82.34, db=82.34, CAS ID=52490-15-0, KEGG ID=C15049, METLIN ID=70543 ] 52490-15-0 (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone +11.952 + 316.107 11.952 82.34 C15049 (317.1143, 8205.83)(318.1194, 1676.32) FindByMolecularFeature C19 H18 O3 1
(2R)-2-Hydroxy-2-methylbutanenitrile +1.013 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=46.23, db=46.23, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +1.013 + 99.0681 1.013 46.23 C18796 (100.0756, 1841.82)(117.1018, 2527.07) FindByMolecularFeature C5 H9 N O 1
(2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.259 (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone [ C18 H18 O6, overall=67.05, db=67.05, Lipid ID=LMPK12140130, METLIN ID=52620 ] (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone -6.259 - 330.1091 6.259 67.05 (329.1018, 2524.98)(330.1059, 740.08) FindByMolecularFeature C18 H18 O6 1 LMPK12140130
(2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate (2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate [ C16 H21 N O2 S, overall=47.24, db=47.24, METLIN ID=65472 ] (2R,4R)-tert-butyl 2-phenyl-4-vinylthiazolidine-3-carboxylate + 308.155 5.647 47.24 (309.1628, 3978.95)(617.3127, 1576.01) FindByMolecularFeature C16 H21 N O2 S 1
(2R,4S)-2,4-Diaminopentanoate (2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=79.28, db=79.28, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ] (2R,4S)-2,4-Diaminopentanoate - 132.0889 0.951 79.28 C03943 (131.0817, 14180.92)(132.0837, 1248.13) FindByMolecularFeature C5 H12 N2 O2 1
(2S)-5,6,7,8,4'-Pentamethoxyflavanone (2S)-5,6,7,8,4'-Pentamethoxyflavanone [ C20 H22 O7, overall=55.96, db=55.96, Lipid ID=LMPK12140686, METLIN ID=53163 ] (2S)-5,6,7,8,4'-Pentamethoxyflavanone + 391.1596 1.393 55.96 (392.1669, 5265.93)(393.1801, 2519.27)(394.177, 2052.78) FindByMolecularFeature C20 H22 O7 1 LMPK12140686
(2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) [ C30 H28 O13, overall=61.59, db=61.59, Lipid ID=LMPK12140376, METLIN ID=52860 ] (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside) - 642.1571 5.176 61.59 (641.1498, 3135.01)(642.1518, 1297.22) FindByMolecularFeature C30 H28 O13 1 LMPK12140376
(2S,2'S)-Oscillol 2,2'-di(?-L-fucoside) (2S,2'S)-Oscillol 2,2'-di(?-L-fucoside) [ C52 H76 O12, overall=43.67, db=43.67, CAS ID=, KEGG ID=C16275, METLIN ID=64125 ] (2S,2'S)-Oscillol 2,2'-di(?-L-fucoside) + 892.5385 11.743 43.67 C16275 (893.5458, 6632.29)(894.5477, 2011.95) FindByMolecularFeature C52 H76 O12 1
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid +5.332 (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid [ C16 H28 O7, overall=47.45, db=47.45, Lipid ID=LMFA01170074, KEGG ID=C04655, METLIN ID=45917 ] (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid +5.332 + 332.1845 5.332 47.45 C04655 (350.2197, 1662.23)(682.4006, 1715.62) FindByMolecularFeature C16 H28 O7 1 LMFA01170074
(2S,5S)-trans-Carboxymethylproline +1.388 (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=40.27, db=40.27, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline +1.388 + 151.0879 1.388 40.27 C17366 (174.0773, 11732.33)(325.1613, 1667.32) FindByMolecularFeature C7 H11 N O4 1
(3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan (3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan [ C33 H44 N2 O9, overall=42.86, db=42.86, CAS ID=, METLIN ID=6688, HMP ID=HMDB02461 ] (3a,5b,7b,12a)-(1,3-dihydro-5-nitro-1,3-dioxo-2H-isoindol-2-yl)methyl ester-3,7,12-trihydroxy-Cholan - 672.3307 3.446 42.86 (671.3234, 2196.61)(672.3263, 975.97) FindByMolecularFeature C33 H44 N2 O9 1 HMDB02461
(3-Hydroxyphenyl)trimethylammonium (3-Hydroxyphenyl)trimethylammonium [ C9 H14 N O, overall=64.32, db=64.32, CAS ID=3483-84-9, METLIN ID=1493 ] 3483-84-9 (3-Hydroxyphenyl)trimethylammonium + 134.0727 1.63 64.32 (152.107, 6547.1)(153.1089, 1398.6)(269.1496, 2523.31) FindByMolecularFeature C9 H14 N O 1
(3-Methylcrotonyl)glycine methyl ester (3-Methylcrotonyl)glycine methyl ester [ C8 H13 N O3, overall=29.91, db=29.91, METLIN ID=6386, HMP ID=HMDB01910 ] (3-Methylcrotonyl)glycine methyl ester - 217.0943 1.615 29.91 (216.0871, 2303.71)(217.0824, 628.62) FindByMolecularFeature C8 H13 N O3 1 HMDB01910
(3-Phenylpropionyl)glycine methyl ester (3-Phenylpropionyl)glycine methyl ester [ C12 H15 N O3, overall=79.96, db=79.96, METLIN ID=6387, HMP ID=HMDB01911 ] (3-Phenylpropionyl)glycine methyl ester - 267.11 4.314 79.96 (266.1027, 6075.46)(267.1044, 876.67) FindByMolecularFeature C12 H15 N O3 1 HMDB01911
(3R)-3-isopropenyl-6-oxoheptanoic acid +5.068 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=43.34, db=43.34, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid +5.068 + 184.1108 5.068 43.34 C11405 (185.1181, 3204.16)(202.1447, 4819.58) FindByMolecularFeature C10 H16 O3 1 LMFA01060179
(3R)-3-isopropenyl-6-oxoheptanoic acid +6.89 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=60.08, db=60.08, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid +6.89 + 184.1107 6.89 60.08 C11405 (185.118, 6097.16)(186.1203, 1533.04)(202.1443, 1506.15) FindByMolecularFeature C10 H16 O3 1 LMFA01060179
(3R)-3-isopropenyl-6-oxoheptanoic acid -6.293 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=59.11, db=59.11, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid -6.293 - 244.1302 6.293 59.11 C11405 (243.1229, 2347.32)(244.1247, 553.04) FindByMolecularFeature C10 H16 O3 1 LMFA01060179
(3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol (3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol [ C40 H56 O2, overall=55.10, db=55.10, CAS ID=32449-88-0, METLIN ID=58156, HMP ID=HMDB03451 ] 32449-88-0 (3R,3'R,6'R,13-cis)-b,e-Carotene-3,3'-diol + 590.4139 6.16 55.1 (591.4212, 3511.91)(592.4194, 1345.31) FindByMolecularFeature C40 H56 O2 1 HMDB03451
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid +1.624 (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid [ C17 H30 O7, overall=52.18, db=52.18, Lipid ID=LMFA01170075, KEGG ID=C04529, METLIN ID=45918 ] (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid +1.624 + 368.1827 1.624 52.18 C04529 (369.19, 4358.19)(370.1902, 2700.95) FindByMolecularFeature C17 H30 O7 1 LMFA01170075
(4E,6E,d14:2) sphingosine (4E,6E,d14:2) sphingosine [ C14 H27 N O2, overall=45.26, db=45.26, Lipid ID=LMSP01080007, METLIN ID=53907 ] (4E,6E,d14:2) sphingosine + 241.2038 13.737 45.26 (264.194, 1217.78)(242.2107, 1849.0) FindByMolecularFeature C14 H27 N O2 1 LMSP01080007
(4E,6E,d14:2) sphingosine +9.336 (4E,6E,d14:2) sphingosine [ C14 H27 N O2, overall=46.38, db=46.38, Lipid ID=LMSP01080007, METLIN ID=53907 ] (4E,6E,d14:2) sphingosine +9.336 + 241.2045 9.336 46.38 (264.1932, 2176.01)(242.212, 5032.49) FindByMolecularFeature C14 H27 N O2 1 LMSP01080007
(4E,8E,10E-d18:3)sphingosine +8.002 (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=84.82, db=84.82, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine +8.002 + 312.278 8.002 84.82 (313.2853, 50885.8)(314.2879, 11138.69) FindByMolecularFeature C18 H33 N O2 1 LMSP01080013
(6S)-dehydrovomifoliol +13.435 (6S)-dehydrovomifoliol [ C13 H18 O3, overall=46.41, db=46.41, KEGG ID=C02533, METLIN ID=53371 ] (6S)-dehydrovomifoliol +13.435 + 222.125 13.435 46.41 C02533 (245.1139, 1436.12)(240.1589, 1873.51) FindByMolecularFeature C13 H18 O3 1
(8)-Gingerol (8)-Gingerol [ C19 H30 O4, overall=37.10, db=37.10, CAS ID=23513-08-8, KEGG ID=C17495, METLIN ID=71735 ] 23513-08-8 (8)-Gingerol + 344.1946 3.605 37.1 C17495 (345.2019, 5497.13)(346.2011, 1916.37) FindByMolecularFeature C19 H30 O4 1
(8)-Gingerol +10.237 (8)-Gingerol [ C19 H30 O4, overall=39.13, db=39.13, CAS ID=23513-08-8, KEGG ID=C17495, METLIN ID=71735 ] 23513-08-8 (8)-Gingerol +10.237 + 322.2132 10.237 39.13 C17495 (345.2048, 1915.15)(323.22, 3876.37) FindByMolecularFeature C19 H30 O4 1
(8)-Gingerol -6.614 (8)-Gingerol [ C19 H30 O4, overall=68.93, db=68.93, CAS ID=23513-08-8, KEGG ID=C17495, METLIN ID=71735 ] 23513-08-8 (8)-Gingerol -6.614 - 322.2133 6.614 68.93 C17495 (321.2061, 3007.08)(322.2089, 884.9) FindByMolecularFeature C19 H30 O4 1
(9R,13R)-1a,1b-dihomo-jasmonic acid (9R,13R)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, overall=76.86, db=76.86, Lipid ID=LMFA02010010, METLIN ID=36062 ] (9R,13R)-1a,1b-dihomo-jasmonic acid + 260.1382 2.993 76.86 (261.1454, 9734.09)(262.1505, 1967.8) FindByMolecularFeature C14 H22 O3 1 LMFA02010010
(9S,13S)-10-oxo-11-phytoenoic acid (9S,13S)-10-oxo-11-phytoenoic acid [ C18 H30 O3, overall=84.67, db=84.67, Lipid ID=LMFA02010003, METLIN ID=36055 ] (9S,13S)-10-oxo-11-phytoenoic acid + 294.2197 7.539 84.67 (277.2164, 3264.11)(295.2269, 9540.61)(296.2305, 2077.74) FindByMolecularFeature C18 H30 O3 1 LMFA02010003
(9S,13S)-10-oxo-11-phytoenoic acid +13.735 (9S,13S)-10-oxo-11-phytoenoic acid [ C18 H30 O3, overall=55.96, db=55.96, Lipid ID=LMFA02010003, METLIN ID=36055 ] (9S,13S)-10-oxo-11-phytoenoic acid +13.735 + 294.2202 13.735 55.96 (295.2275, 4354.3)(296.2291, 2077.98) FindByMolecularFeature C18 H30 O3 1 LMFA02010003
(9S,13S)-10-oxo-11-phytoenoic acid +8.044 (9S,13S)-10-oxo-11-phytoenoic acid [ C18 H30 O3, overall=69.56, db=69.56, Lipid ID=LMFA02010003, METLIN ID=36055 ] (9S,13S)-10-oxo-11-phytoenoic acid +8.044 + 312.2303 8.044 69.56 (295.2269, 6174.07)(296.2312, 1854.71)(313.2384, 1686.0) FindByMolecularFeature C18 H30 O3 1 LMFA02010003
(Ac)2-L-Lys-D-Ala (Ac)2-L-Lys-D-Ala [ C13 H23 N3 O5, overall=47.54, db=47.54, KEGG ID=C02487, METLIN ID=65775 ] (Ac)2-L-Lys-D-Ala + 301.1641 3.605 47.54 C02487 (324.1542, 1762.28)(302.1712, 5262.1) FindByMolecularFeature C13 H23 N3 O5 1
(E)-2-Butenyl-4-methyl-threonine +1.139 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=43.48, db=43.48, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +1.139 + 187.119 1.139 43.48 C12029 (210.1074, 2071.89)(188.1272, 3009.12) FindByMolecularFeature C9 H17 N O3 1
(E)-2-Butenyl-4-methyl-threonine -5.175 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=75.46, db=75.46, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine -5.175 - 187.1207 5.175 75.46 C12029 (186.1135, 3928.95)(187.1149, 601.53) FindByMolecularFeature C9 H17 N O3 1
(E)-3-methylglutaconic acid (E)-3-methylglutaconic acid [ C6 H8 O4, overall=47.54, db=47.54, Lipid ID=LMFA01170068, METLIN ID=45911 ] (E)-3-methylglutaconic acid + 144.0423 1.329 47.54 (162.0762, 9152.18)(289.0905, 2173.08) FindByMolecularFeature C6 H8 O4 1 LMFA01170068
(E)-4-stilbenol (E)-4-stilbenol [ C14 H12 O, overall=63.63, db=63.63, Lipid ID=LMPK13090024, KEGG ID=C14763, METLIN ID=53251 ] (E)-4-stilbenol + 207.0798 3.766 63.63 C14763 (208.0878, 4186.38)(415.1661, 4412.6)(416.1671, 1586.44) FindByMolecularFeature C14 H12 O 1 LMPK13090024
(L-Seryl)adenylate (L-Seryl)adenylate [ C13 H19 N6 O9 P, overall=61.02, db=61.02, KEGG ID=C05820, METLIN ID=66337 ] (L-Seryl)adenylate - 434.0966 3.755 61.02 C05820 (433.0893, 2610.1)(434.0935, 775.15)(435.0875, 1376.73) FindByMolecularFeature C13 H19 N6 O9 P 1
(R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.398 (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=84.46, db=84.46, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid +1.398 + 129.0429 1.398 84.46 C02237 (130.0501, 17029.25)(131.0526, 1467.71) FindByMolecularFeature C5 H7 N O3 1 HMDB00805
(R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.559 (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=46.82, db=46.82, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid -1.559 - 129.0428 1.559 46.82 C02237 (128.0349, 682.68)(188.0568, 2272.11) FindByMolecularFeature C5 H7 N O3 1 HMDB00805
(R)-(Homo)3-citrate (R)-(Homo)3-citrate [ C9 H14 O7, overall=44.76, db=44.76, KEGG ID=C16598, METLIN ID=71255 ] (R)-(Homo)3-citrate - 234.0744 4.558 44.76 C16598 (467.1379, 819.12)(233.0675, 2157.08) FindByMolecularFeature C9 H14 O7 1
(R)-2,3-Dihydroxypropane-1-sulfonate (R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=71.35, db=71.35, KEGG ID=C19675, METLIN ID=73285 ] (R)-2,3-Dihydroxypropane-1-sulfonate - 216.0304 1.082 71.35 C19675 (215.0231, 9182.58)(216.0288, 638.09) FindByMolecularFeature C3 H8 O5 S 1
(R)-3,4-Dimethoxydalbergione (R)-3,4-Dimethoxydalbergione [ C17 H16 O4, overall=69.88, db=69.88, Lipid ID=LMPK12100076, METLIN ID=48436 ] (R)-3,4-Dimethoxydalbergione + 284.102 3.52 69.88 (307.0906, 2556.37)(285.1094, 11458.27)(286.1213, 2245.64) FindByMolecularFeature C17 H16 O4 1 LMPK12100076
(R)-4'-Deoxyindenestrol (R)-4'-Deoxyindenestrol [ C18 H18 O, overall=48.22, db=48.22, KEGG ID=C14541, METLIN ID=70140 ] (R)-4'-Deoxyindenestrol + 290.1273 4.15 48.22 C14541 (273.1242, 4519.79)(274.1329, 1957.96)(291.1334, 1464.01) FindByMolecularFeature C18 H18 O 1
(R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate (R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate [ C18 H32 N2 O3 S, overall=56.82, db=56.82, METLIN ID=65470 ] (R,E)-S-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl ethanethioate - 356.2158 1.384 56.82 (355.2086, 4218.84)(356.211, 1091.61) FindByMolecularFeature C18 H32 N2 O3 S 1
(S)-2-Ethyl-3-hydroxypropionic acid -3.281 (S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=76.84, db=76.84, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ] 4374-62-3 (S)-2-Ethyl-3-hydroxypropionic acid -3.281 - 118.0633 3.281 76.84 (117.056, 8176.39)(118.0591, 941.9) FindByMolecularFeature C5 H10 O3 1 HMDB02321
(S)-ATPA (S)-ATPA [ C10 H16 N2 O4, overall=83.32, db=83.32, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA + 228.1121 2.162 83.32 C13733 (229.1206, 2919.48)(246.1458, 31722.31)(247.1485, 3872.45) FindByMolecularFeature C10 H16 N2 O4 1
(S)-ATPA +1.352 (S)-ATPA [ C10 H16 N2 O4, overall=45.57, db=45.57, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA +1.352 + 228.1121 1.352 45.57 C13733 (229.1194, 8129.78)(230.115, 3309.4) FindByMolecularFeature C10 H16 N2 O4 1
(S)-ATPA -3.727 (S)-ATPA [ C10 H16 N2 O4, overall=76.90, db=76.90, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA -3.727 - 274.1154 3.727 76.9 C13733 (273.1082, 5030.89)(274.1124, 862.33) FindByMolecularFeature C10 H16 N2 O4 1
(S)-Lisofylline +1.279 (S)-Lisofylline [ C13 H20 N4 O3, overall=78.97, db=78.97, CAS ID=100324-80-9, METLIN ID=45572 ] 100324-80-9 (S)-Lisofylline +1.279 + 297.1805 1.279 78.97 (298.1878, 8129.86)(299.1893, 1716.23) FindByMolecularFeature C13 H20 N4 O3 1
(S)-Lisofylline +1.619 (S)-Lisofylline [ C13 H20 N4 O3, overall=63.47, db=63.47, CAS ID=100324-80-9, METLIN ID=45572 ] 100324-80-9 (S)-Lisofylline +1.619 + 297.1802 1.619 63.47 (298.1875, 13843.95)(299.1835, 3171.76) FindByMolecularFeature C13 H20 N4 O3 1
(S)-Lisofylline +3.5 (S)-Lisofylline [ C13 H20 N4 O3, overall=72.99, db=72.99, CAS ID=100324-80-9, METLIN ID=45572 ] 100324-80-9 (S)-Lisofylline +3.5 + 297.1805 3.5 72.99 (298.1878, 13595.1)(299.1837, 2625.17) FindByMolecularFeature C13 H20 N4 O3 1
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine [ C16 H20 N2 O6 S, overall=66.01, db=66.01, KEGG ID=C01314, METLIN ID=65580 ] (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine + 368.1044 3.582 66.01 C01314 (369.1117, 13418.59)(370.1176, 2801.42) FindByMolecularFeature C16 H20 N2 O6 S 1
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine [ C15 H18 N2 O6 S, overall=93.90, db=93.90, KEGG ID=C01313, METLIN ID=65579 ] (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine - 400.0926 3.972 93.9 C01313 (399.0853, 9888.45)(400.0889, 1895.76)(401.0854, 747.43) FindByMolecularFeature C15 H18 N2 O6 S 1
(S)-Piperazine-2-carboxylic acid (S)-Piperazine-2-carboxylic acid [ C5 H10 N2 O2, overall=30.75, db=30.75, KEGG ID=C19783, METLIN ID=73357 ] (S)-Piperazine-2-carboxylic acid + 130.0719 3.027 30.75 C19783 (283.1305, 1141.21)(131.0797, 1594.89) FindByMolecularFeature C5 H10 N2 O2 1
(S)-Ureidoglycolic acid (S)-Ureidoglycolic acid [ C3 H6 N2 O4, overall=15.36, db=15.36, CAS ID=7424-03-5, KEGG ID=C00603, METLIN ID=5935, HMP ID=HMDB01005 ] 3/5/7424 (S)-Ureidoglycolic acid + 134.0347 1.379 15.36 C00603 (152.0686, 7236.34)(153.0647, 2507.21)(154.0615, 6421.01)(269.0751, 2407.77) FindByMolecularFeature C3 H6 N2 O4 1 HMDB01005
?,?-Trehalose -1.065 ?,?-Trehalose [ C12 H22 O11, overall=57.81, db=57.81, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ] 99-20-7 ?,?-Trehalose -1.065 - 342.1147 1.065 57.81 C01083 (341.1074, 3652.35)(342.1075, 707.24)(401.1286, 1133.14)(387.1128, 1574.85) FindByMolecularFeature C12 H22 O11 1
?17-6-keto PGF1? ?17-6-keto PGF1? [ C20 H32 O6, overall=63.37, db=63.37, Lipid ID=LMFA03010149, CAS ID=68324-95-8, METLIN ID=36198 ] 68324-95-8 ?17-6-keto PGF1? + 368.2191 9.729 63.37 (369.2264, 6081.36)(370.2313, 2165.86) FindByMolecularFeature C20 H32 O6 1 LMFA03010149
?-Alanyl-L-arginine ?-Alanyl-L-arginine [ C9 H19 N5 O3, overall=71.26, db=71.26, CAS ID=, KEGG ID=C05340, METLIN ID=63571 ] ?-Alanyl-L-arginine + 267.1317 0.936 71.26 C05340 (268.139, 18902.81)(269.1393, 3408.02) FindByMolecularFeature C9 H19 N5 O3 1
?-Aminodiphenylacetic acid ?-Aminodiphenylacetic acid [ C14 H13 N O2, overall=77.23, db=77.23, CAS ID=3060-50-2, METLIN ID=1858 ] 3060-50-2 ?-Aminodiphenylacetic acid + 227.095 4.093 77.23 (228.1024, 25619.27)(229.1038, 2862.55)(455.1971, 9220.22)(456.2013, 2653.99) FindByMolecularFeature C14 H13 N O2 1
?-Gal-NONOate ?-Gal-NONOate [ C10 H19 N3 O7, overall=41.28, db=41.28, CAS ID=357192-77-9, METLIN ID=45168 ] 357192-77-9 ?-Gal-NONOate + 293.122 1.628 41.28 (294.1282, 4238.01)(311.1574, 3761.71) FindByMolecularFeature C10 H19 N3 O7 1
?-Hexalactone +1.391 ?-Hexalactone [ C6 H10 O2, overall=47.36, db=47.36, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone +1.391 + 114.0682 1.391 47.36 (115.0747, 2632.95)(132.1021, 14743.42) FindByMolecularFeature C6 H10 O2 1 HMDB00453
?-PHENYL-gamma-Aminobutyric Acid +1.655 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=68.18, db=68.18, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +1.655 + 179.0949 1.655 68.18 (180.1022, 26091.88)(181.1036, 5175.94) FindByMolecularFeature C10 H13 N O2 1
?-PHENYL-gamma-Aminobutyric Acid +4.372 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=69.80, db=69.80, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +4.372 + 179.0952 4.372 69.8 (180.1025, 11448.67)(181.1033, 2073.33) FindByMolecularFeature C10 H13 N O2 1
?-PHENYL-gamma-Aminobutyric Acid +4.668 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.06, db=85.06, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +4.668 + 179.0949 4.668 85.06 (180.1022, 20974.37)(181.1047, 2817.6) FindByMolecularFeature C10 H13 N O2 1
?-vinyl acrylic acid ?-vinyl acrylic acid [ C5 H6 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030099, METLIN ID=34777 ] ?-vinyl acrylic acid + 98.0369 1.776 47.62 (99.0443, 2213.93)(116.0706, 13683.62) FindByMolecularFeature C5 H6 O2 1 LMFA01030099
1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol [ C40 H74 O3, overall=48.53, db=48.53, Lipid ID=LMGL02030027, METLIN ID=75568 ] 1-(10-methyl-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol - 602.5619 0.887 48.53 (601.5546, 2459.86)(602.5684, 1476.53)(603.5665, 1269.18) FindByMolecularFeature C40 H74 O3 1 LMGL02030027
1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol +4.016 1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol [ C15 H23 N O3, overall=76.15, db=76.15, CAS ID=6452-71-7, METLIN ID=34545 ] 6452-71-7 1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol +4.016 + 265.168 4.016 76.15 (266.1753, 8681.15)(267.1784, 2096.53) FindByMolecularFeature C15 H23 N O3 1
1-(2-hydroxyethyl)-1-methylguanidine 1-(2-hydroxyethyl)-1-methylguanidine [ C4 H11 N3 O, overall=47.61, db=47.61, CAS ID=50648-53-8, METLIN ID=84951 ] 50648-53-8 1-(2-hydroxyethyl)-1-methylguanidine + 139.0713 1.282 47.61 (140.0794, 4602.96)(157.1037, 3477.22) FindByMolecularFeature C4 H11 N3 O 1
1-(2-hydroxyethyl)-1-methylguanidine +1.401 1-(2-hydroxyethyl)-1-methylguanidine [ C4 H11 N3 O, overall=39.26, db=39.26, CAS ID=50648-53-8, METLIN ID=84951 ] 50648-53-8 1-(2-hydroxyethyl)-1-methylguanidine +1.401 + 139.0737 1.401 39.26 (140.0806, 2593.48)(279.1562, 2123.2) FindByMolecularFeature C4 H11 N3 O 1
1-(2-Pyrimidyl)piperazine 1-(2-Pyrimidyl)piperazine [ C8 H12 N4, overall=77.42, db=77.42, CAS ID=20980-22-7, METLIN ID=1450 ] 20980-22-7 1-(2-Pyrimidyl)piperazine + 164.1055 1.288 77.42 (187.0945, 4541.66)(329.2185, 10952.45)(330.2203, 2321.23) FindByMolecularFeature C8 H12 N4 1
1(3)-glyceryl-PGH2 +3.848 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=54.69, db=54.69, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 +3.848 + 426.2579 3.848 54.69 (427.2652, 7042.94)(428.2689, 2017.57) FindByMolecularFeature C23 H38 O7 1 LMFA03010190
1(3)-glyceryl-PGH2 -5.881 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=63.04, db=63.04, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 -5.881 - 486.2811 5.881 63.04 (485.2738, 2551.33)(486.2769, 917.39) FindByMolecularFeature C23 H38 O7 1 LMFA03010190
1(3)-glyceryl-PGH2 -6.117 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=92.24, db=92.24, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 -6.117 - 486.2811 6.117 92.24 (485.2738, 41816.88)(486.2771, 11415.04)(487.2801, 2215.23) FindByMolecularFeature C23 H38 O7 1 LMFA03010190
1-(3-Aminopropyl)-4-aminobutanal +1.427 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=85.33, db=85.33, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal +1.427 + 144.1266 1.427 85.33 (167.1163, 4431.05)(289.2603, 27069.3)(290.2633, 4649.95) FindByMolecularFeature C7 H16 N2 O 1 HMDB12135
1-(3-Aminopropyl)-4-aminobutanal +2.794 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=70.72, db=70.72, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal +2.794 + 144.1264 2.794 70.72 (145.1337, 23933.68)(146.1299, 3061.99) FindByMolecularFeature C7 H16 N2 O 1 HMDB12135
1-(4'-Hydroxyphenyl)ethanol 1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=47.62, db=47.62, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ] 2380-91-8 1-(4'-Hydroxyphenyl)ethanol + 138.0675 1.629 47.62 C13638 (139.0743, 1807.54)(294.17, 3637.63)(277.1389, 1430.06) FindByMolecularFeature C8 H10 O2 1
1-(4'-Hydroxyphenyl)ethanol -4.245 1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=87.69, db=87.69, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ] 2380-91-8 1-(4'-Hydroxyphenyl)ethanol -4.245 - 138.0679 4.245 87.69 C13638 (137.0607, 8042.04)(138.0639, 713.2) FindByMolecularFeature C8 H10 O2 1
1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +2.266 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone [ C14 H19 N O3, overall=52.67, db=52.67, KEGG ID=C15032, METLIN ID=70526 ] 1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone +2.266 + 289.1276 2.266 52.67 C15032 (272.1241, 4014.74)(273.133, 1321.68)(290.1352, 2364.44) FindByMolecularFeature C14 H19 N O3 1
1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.03 1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=47.53, db=47.53, CAS ID=55745-85-2, METLIN ID=1453 ] 55745-85-2 1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.03 + 180.1008 2.03 47.53 (203.0902, 3447.64)(181.1079, 3360.88) FindByMolecularFeature C8 H12 N4 O 1
1-(5-Hydroxy-2-pyrimidinyl)piperazine +3.073 1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=93.96, db=93.96, CAS ID=55745-85-2, METLIN ID=1453 ] 55745-85-2 1-(5-Hydroxy-2-pyrimidinyl)piperazine +3.073 + 180.1004 3.073 93.96 (203.0899, 15761.63)(181.1076, 54894.07)(182.111, 5422.86)(183.112, 1548.6)(198.1342, 14852.54)(199.1377, 1340.03) FindByMolecularFeature C8 H12 N4 O 1
1-(5-Ketohexyl)-3-methylxanthine 1-(5-Ketohexyl)-3-methylxanthine [ C12 H16 N4 O3, overall=56.94, db=56.94, CAS ID=38975-46-1, METLIN ID=1769 ] 38975-46-1 1-(5-Ketohexyl)-3-methylxanthine + 264.1214 3.019 56.94 (265.1287, 4286.1)(266.1361, 1176.19) FindByMolecularFeature C12 H16 N4 O3 1
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +1.628 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=41.73, db=41.73, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ] 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +1.628 + 256.1048 1.628 41.73 C15497 (279.0947, 1496.91)(274.1385, 5713.93) FindByMolecularFeature C11 H16 N2 O5 1 HMDB11648
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +4.121 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=47.26, db=47.26, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ] 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +4.121 + 256.1063 4.121 47.26 C15497 (279.0967, 1620.3)(257.1129, 2492.96) FindByMolecularFeature C11 H16 N2 O5 1 HMDB11648
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane [ C14 H11 Cl3 O2, overall=42.25, db=42.25, CAS ID=2971-36-0, KEGG ID=C14136, METLIN ID=69827 ] 2971-36-0 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane - 361.9907 3.943 42.25 C14136 (360.9835, 7246.66)(361.9857, 1306.5)(362.9842, 1071.06) FindByMolecularFeature C14 H11 Cl3 O2 1
1,2,3,4,6,7,8-Heptachlorodibenzodioxin 1,2,3,4,6,7,8-Heptachlorodibenzodioxin [ C12 H Cl7 O2, overall=71.32, db=71.32, CAS ID=35822-46-9, KEGG ID=C18103, METLIN ID=72030 ] 35822-46-9 1,2,3,4,6,7,8-Heptachlorodibenzodioxin - 481.8008 0.879 71.32 C18103 (480.7935, 21219.89)(481.7965, 1420.62)(482.7905, 31299.38)(483.7931, 1717.34)(484.7874, 13579.51) FindByMolecularFeature C12 H Cl7 O2 1
1,2,3,4,6,7,8-Heptachlorodibenzodioxin +5.618 1,2,3,4,6,7,8-Heptachlorodibenzodioxin [ C12 H Cl7 O2, overall=44.39, db=44.39, CAS ID=35822-46-9, KEGG ID=C18103, METLIN ID=72030 ] 35822-46-9 1,2,3,4,6,7,8-Heptachlorodibenzodioxin +5.618 + 443.7627 5.618 44.39 C18103 (444.77, 3142.04)(888.5323, 1370.7) FindByMolecularFeature C12 H Cl7 O2 1
1,2,3,4,7,8,9-Heptachlorodibenzofuran 1,2,3,4,7,8,9-Heptachlorodibenzofuran [ C12 H Cl7 O, overall=35.35, db=35.35, CAS ID=55673-89-7, KEGG ID=C18112, METLIN ID=72039 ] 55673-89-7 1,2,3,4,7,8,9-Heptachlorodibenzofuran - 405.7822 0.883 35.35 C18112 (856.5587, 1999.8)(404.7751, 14262.71) FindByMolecularFeature C12 H Cl7 O 1
1,2,3,7,8-Pentachlorodibenzodioxin 1,2,3,7,8-Pentachlorodibenzodioxin [ C12 H3 Cl5 O2, overall=39.31, db=39.31, CAS ID=40321-76-4, KEGG ID=C18099, METLIN ID=72026 ] 40321-76-4 1,2,3,7,8-Pentachlorodibenzodioxin + 364.8514 0.89 39.31 C18099 (382.8871, 5268.98)(730.7061, 5374.89) FindByMolecularFeature C12 H3 Cl5 O2 1
1,2-Dihexanoyl-sn-glycerol -5.689 1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=79.95, db=79.95, CAS ID=30403-47-5, METLIN ID=45140 ] 30403-47-5 1,2-Dihexanoyl-sn-glycerol -5.689 - 288.1928 5.689 79.95 (287.1855, 4720.41)(288.1878, 689.09) FindByMolecularFeature C15 H28 O5 1
1,2-dihydrostilbene 1,2-dihydrostilbene [ C14 H14, overall=16.84, db=16.84, Lipid ID=LMPK13090043, KEGG ID=C14685, METLIN ID=53270 ] 1,2-dihydrostilbene + 182.1112 3.599 16.84 C14685 (387.2114, 1921.49)(200.1451, 1610.77) FindByMolecularFeature C14 H14 1 LMPK13090043
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate [ C8 H10 O4, overall=47.43, db=47.43, KEGG ID=C06731, METLIN ID=66510 ] 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate - 216.0634 3.29 47.43 C06731 (431.1179, 750.46)(215.0563, 2877.04) FindByMolecularFeature C8 H10 O4 1
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +2.657 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=61.79, db=61.79, KEGG ID=C12263, METLIN ID=69405 ] 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +2.657 + 220.1108 2.657 61.79 C12263 (221.1181, 23843.12)(222.1171, 1234.44) FindByMolecularFeature C13 H16 O3 1
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +9.494 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=52.26, db=52.26, KEGG ID=C12263, METLIN ID=69405 ] 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene +9.494 + 238.1211 9.494 52.26 C12263 (221.1174, 3861.97)(222.1167, 1125.57)(239.1289, 2854.33) FindByMolecularFeature C13 H16 O3 1
1,2-Epoxypropane +3.905 1,2-Epoxypropane [ C3 H6 O, overall=42.81, db=42.81, CAS ID=75-56-9, KEGG ID=C15508, METLIN ID=70953 ] 75-56-9 1,2-Epoxypropane +3.905 + 58.0424 3.905 42.81 C15508 (59.0499, 2646.32)(117.0919, 2037.65) FindByMolecularFeature C3 H6 O 1
1,2-Naphthoquinone 1,2-Naphthoquinone [ C10 H6 O2, overall=45.60, db=45.60, CAS ID=524-42-5, KEGG ID=C14783, METLIN ID=70317 ] 524-42-5 1,2-Naphthoquinone + 158.0359 6.472 45.6 C14783 (181.0254, 2366.59)(159.0421, 1427.83) FindByMolecularFeature C10 H6 O2 1
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +1.218 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=48.95, db=48.95, CAS ID=10461-27-5, METLIN ID=1573 ] 10461-27-5 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] +1.218 + 258.1573 1.218 48.95 (259.1646, 8252.37)(260.1639, 2236.7) FindByMolecularFeature C12 H19 N O4 1
1,3,5-Trihydroxyxanthone 1,3,5-Trihydroxyxanthone [ C13 H8 O5, overall=47.55, db=47.55, CAS ID=6732-85-0, KEGG ID=C10094, METLIN ID=68128 ] 6732-85-0 1,3,5-Trihydroxyxanthone - 244.038 0.961 47.55 C10094 (243.0317, 2352.21)(303.0548, 1720.44)(289.0355, 10566.88) FindByMolecularFeature C13 H8 O5 1
1,3,5-Trimethoxybenzene 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=45.49, db=45.49, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene - 214.084 3.419 45.49 (213.0767, 2062.35)(214.0765, 687.14) FindByMolecularFeature C9 H12 O3 1
1,3,5-Trimethoxybenzene +1.392 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=44.47, db=44.47, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene +1.392 + 168.0778 1.392 44.47 (186.1117, 17881.73)(337.1607, 1920.72) FindByMolecularFeature C9 H12 O3 1
1,3,5-Trimethoxybenzene -3.963 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=85.15, db=85.15, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -3.963 - 214.0837 3.963 85.15 (213.0764, 11969.91)(214.0805, 1432.65) FindByMolecularFeature C9 H12 O3 1
1,3,5-Trimethoxybenzene -4.272 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=85.98, db=85.98, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -4.272 - 214.0838 4.272 85.98 (213.0765, 19791.72)(214.0804, 2324.47) FindByMolecularFeature C9 H12 O3 1
1,3,5-Trimethoxybenzene -4.335 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=84.24, db=84.24, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -4.335 - 214.0838 4.335 84.24 (213.0765, 45349.38)(214.0798, 6187.11) FindByMolecularFeature C9 H12 O3 1
1,3,5-Trimethoxybenzene -4.417 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=85.16, db=85.16, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -4.417 - 214.0838 4.417 85.16 (427.1596, 13265.09)(428.1635, 2900.91)(429.1704, 974.67)(213.0766, 19905.27)(214.0802, 2640.5) FindByMolecularFeature C9 H12 O3 1
1,3,5-Trimethoxybenzene -4.565 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=86.70, db=86.70, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -4.565 - 214.0839 4.565 86.7 (213.0766, 17176.56)(214.0799, 1912.57) FindByMolecularFeature C9 H12 O3 1
1,3-Dimethyl-6,8-isoquinolinediol 1,3-Dimethyl-6,8-isoquinolinediol [ C11 H11 N O2, overall=47.51, db=47.51, KEGG ID=C12345, METLIN ID=69445 ] 1,3-Dimethyl-6,8-isoquinolinediol + 167.0978 4.413 47.51 C12345 (190.0864, 2555.47)(357.1893, 1206.25) FindByMolecularFeature C11 H11 N O2 1
1,3-Diphenylpropane 1,3-Diphenylpropane [ C15 H16, overall=53.71, db=53.71, CAS ID=1081-75-0, KEGG ID=C14581, METLIN ID=70176 ] 1081-75-0 1,3-Diphenylpropane + 218.106 4.095 53.71 C14581 (219.1133, 5671.8)(220.1185, 2797.09) FindByMolecularFeature C15 H16 1
1,3-Diphenylpropane +4.64 1,3-Diphenylpropane [ C15 H16, overall=76.93, db=76.93, CAS ID=1081-75-0, KEGG ID=C14581, METLIN ID=70176 ] 1081-75-0 1,3-Diphenylpropane +4.64 + 218.1064 4.64 76.93 C14581 (219.1137, 11617.01)(220.1194, 2349.62) FindByMolecularFeature C15 H16 1
1,3-Diphenyltetramethyldisiloxane +4.335 1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=59.64, db=59.64, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ] 56-33-7 1,3-Diphenyltetramethyldisiloxane +4.335 + 303.148 4.335 59.64 C14251 (304.1552, 4739.1)(305.1567, 2243.06) FindByMolecularFeature C16 H22 O Si2 1
1,4'-Bipiperidine-1'-carboxylic acid +1.97 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=57.64, db=57.64, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid +1.97 + 229.1797 1.97 57.64 C16836 (230.187, 14207.39)(231.1887, 4763.79) FindByMolecularFeature C11 H20 N2 O2 1
1,4'-Bipiperidine-1'-carboxylic acid +2.15 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=74.19, db=74.19, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid +2.15 + 229.1795 2.15 74.19 C16836 (230.1868, 7888.35)(231.1889, 1631.32) FindByMolecularFeature C11 H20 N2 O2 1
1,4'-Bipiperidine-1'-carboxylic acid +3.077 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=79.37, db=79.37, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid +3.077 + 229.1797 3.077 79.37 C16836 (230.1869, 11827.82)(231.1879, 1946.8) FindByMolecularFeature C11 H20 N2 O2 1
1,4'-Bipiperidine-1'-carboxylic acid +6.114 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=46.03, db=46.03, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid +6.114 + 212.1519 6.114 46.03 C16836 (213.1592, 5571.7)(214.1573, 1439.18) FindByMolecularFeature C11 H20 N2 O2 1
1,4-Dioxane -3.199 1,4-Dioxane [ C4 H8 O2, overall=86.82, db=86.82, CAS ID=123-91-1, KEGG ID=C14440, METLIN ID=70063 ] 123-91-1 1,4-Dioxane -3.199 - 88.0528 3.199 86.82 C14440 (87.0455, 19541.09)(88.0491, 1000.67) FindByMolecularFeature C4 H8 O2 1
1,5-Naphthalenediamine +3.527 1,5-Naphthalenediamine [ C10 H10 N2, overall=54.76, db=54.76, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ] 2243-62-1 1,5-Naphthalenediamine +3.527 + 180.066 3.527 54.76 C19463 (181.0733, 6149.58)(182.0817, 1904.19)(183.0757, 1171.9) FindByMolecularFeature C10 H10 N2 1
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.74 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=81.26, db=81.26, KEGG ID=C15089, METLIN ID=70582 ] 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid +2.74 + 273.1007 2.74 81.26 C15089 (274.108, 32087.95)(275.1114, 6589.63) FindByMolecularFeature C15 H15 N O4 1
1,6-Dimethoxypyrene +3.231 1,6-Dimethoxypyrene [ C18 H14 O2, overall=40.71, db=40.71, KEGG ID=C18260, METLIN ID=72104 ] 1,6-Dimethoxypyrene +3.231 + 262.0997 3.231 40.71 C18260 (263.107, 11093.23)(264.12, 3360.41) FindByMolecularFeature C18 H14 O2 1
1,8-Diazacyclotetradecane-2,9-dione +3.608 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=83.17, db=83.17, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione +3.608 + 243.1951 3.608 83.17 C04277 (244.2024, 13178.86)(245.2049, 2344.03) 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=63.14, db=63.14, METLIN ID=53310 ] 1?,3?,4?-p-menthane-3,8-diol + 194.1287 8.052 63.14 (195.136, 8261.6)(196.1411, 1724.26) FindByMolecularFeature C10 H20 O2 1
1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene [ C14 H9 Br Cl2, overall=45.35, db=45.35, KEGG ID=C14967, METLIN ID=70466 ] 1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene + 162.9623 0.839 45.35 C14967 (163.9691, 1335.49)(326.9329, 1690.07) FindByMolecularFeature C14 H9 Br Cl2 1
10,11-Dihydro-10,11-dihydroxyprotriptyline +1.396 10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=19.68, db=19.68, CAS ID=29785-65-7, METLIN ID=2188 ] 29785-65-7 10,11-Dihydro-10,11-dihydroxyprotriptyline +1.396 + 315.1871 1.396 19.68 (298.1836, 3938.1)(316.1953, 1877.81) FindByMolecularFeature C19 H23 N O2 1
10,11-Dihydro-10,11-dihydroxyprotriptyline +4.065 10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=49.02, db=49.02, CAS ID=29785-65-7, METLIN ID=2188 ] 29785-65-7 10,11-Dihydro-10,11-dihydroxyprotriptyline +4.065 + 297.1695 4.065 49.02 (320.1595, 4205.45)(298.1764, 12034.61)(299.1796, 3176.63) FindByMolecularFeature C19 H23 N O2 1
10-[3]-ladderane-decanoic acid 10-[3]-ladderane-decanoic acid [ C22 H36 O2, overall=60.56, db=60.56, Lipid ID=LMFA01140012, METLIN ID=45894 ] 10-[3]-ladderane-decanoic acid + 354.2527 10.632 60.56 (355.26, 6777.05)(356.2638, 2965.84) FindByMolecularFeature C22 H36 O2 1 LMFA01140012
1000.2871@0.891 1000.2871@0.891 - 1000.2871 0.891 (999.2798, 2497.18)(1000.2685, 2842.35)(1001.2796, 1733.46) FindByMolecularFeature 1
1002.3986@3.706 1002.3986@3.706 + 1002.3986 3.706 (1025.3882, 1422.45)(1003.4055, 1878.79) FindByMolecularFeature 1
1003.4032@3.476 1003.4032@3.476 - 1003.4032 3.476 (1002.396, 2411.05)(1003.4003, 963.75) FindByMolecularFeature 1
1004.4305@8.341 1004.4305@8.341 - 1004.4305 8.341 (1003.4232, 1771.01)(1004.4264, 1241.36)(1005.429, 783.4) FindByMolecularFeature 1
1006.2769@0.889 1006.2769@0.889 - 1006.2769 0.889 (1005.2697, 2443.12)(1006.2644, 2482.13) FindByMolecularFeature 1
1010.4479@8.339 1010.4479@8.339 - 1010.4479 8.339 (1009.4406, 1487.7)(1010.4425, 886.94) FindByMolecularFeature 1
1014.2706@0.892 1014.2706@0.892 - 1014.2706 0.892 (1013.2633, 1758.39)(1014.2645, 2245.56)(1015.2567, 1843.15) FindByMolecularFeature 1
1014.4638@6.902 1014.4638@6.902 - 1014.4638 6.902 (1013.4565, 12918.66)(1014.46, 8028.58)(1015.4621, 3506.23)(1016.4626, 1251.14) FindByMolecularFeature 1
1018.2633@0.89 1018.2633@0.89 - 1018.2633 0.89 (1017.256, 2471.58)(1018.2551, 2305.9)(1019.257, 2192.13) FindByMolecularFeature 1
1020.392@8.356 1020.392@8.356 + 1020.392 8.356 (1021.3993, 2577.37)(1022.4112, 1477.42) FindByMolecularFeature 1
1021.2728@0.89 1021.2728@0.89 - 1021.2728 0.89 (1020.2655, 1874.97)(1021.252, 1629.02)(1022.2616, 2465.62) FindByMolecularFeature 1
1022.2518@0.894 1022.2518@0.894 - 1022.2518 0.894 (1021.2445, 1617.19)(1022.2532, 1849.04)(1023.245, 1587.9) FindByMolecularFeature 1
1023.2734@0.89 1023.2734@0.89 - 1023.2734 0.89 (1022.2662, 2184.98)(1023.2697, 1141.79)(1024.2614, 4545.66)(1025.2686, 1878.74)(1026.2603, 7738.82)(1027.2616, 2459.64)(1028.2561, 10034.82)(1029.2607, 2935.76)(1030.2537, 7970.65)(1031.2556, 2024.88)(1032.2523, 5747.06) FindByMolecularFeature 1
1032.9858@0.999 1032.9858@0.999 - 1032.9858 0.999 (1031.9788, 10005.52)(1032.9801, 2096.37)(1033.9802, 903.34) FindByMolecularFeature 1
1034.3962@8.337 1034.3962@8.337 - 1034.3962 8.337 (1033.3892, 2899.43)(1034.3925, 1511.02)(1035.387, 1682.83)(1036.3912, 696.77) FindByMolecularFeature 1
1036.446@6.901 1036.446@6.901 - 1036.446 6.901 (1035.4388, 2809.44)(1036.4417, 1682.57)(1037.4438, 941.41) FindByMolecularFeature 1
1039.0289@1.872 1039.0289@1.872 - 1039.0289 1.872 (1038.0216, 7655.72)(1039.025, 2048.08) FindByMolecularFeature 1
1039.0293@1.825 1039.0293@1.825 - 1039.0293 1.825 (1038.0221, 7807.6)(1039.0248, 2075.26) FindByMolecularFeature 1
1040.0323@1.868 1040.0323@1.868 - 1040.0323 1.868 (1039.0251, 3197.3)(1040.03, 684.91) FindByMolecularFeature 1
1044.5747@9.083 1044.5747@9.083 + 1044.5747 9.083 (1045.582, 2830.6)(1046.5856, 1752.15) FindByMolecularFeature 1
1044.5763@9.064 1044.5763@9.064 - 1044.5763 9.064 (1043.5691, 4674.42)(1044.5728, 3059.32)(1045.5754, 1264.31) FindByMolecularFeature 1
1048.6337@8.469 1048.6337@8.469 + 1048.6337 8.469 (1049.6475, 1348.69)(1066.6642, 2036.12) FindByMolecularFeature 1
1050.4408@6.901 1050.4408@6.901 - 1050.4408 6.901 (1049.4335, 2129.53)(1050.4366, 1013.53)(1051.4333, 1170.55) FindByMolecularFeature 1
1054.5312@9.08 1054.5312@9.08 + 1054.5312 9.08 (1077.5208, 1929.01)(1055.5383, 2595.15)(1056.5409, 1690.46) FindByMolecularFeature 1
1059.2192@0.891 1059.2192@0.891 - 1059.2192 0.891 (1058.2119, 2894.32)(1059.2203, 1382.81)(1060.206, 3510.92)(1061.2166, 1317.0)(1062.2064, 3362.92) FindByMolecularFeature 1
1062.6025@6.131 1062.6025@6.131 - 1062.6025 6.131 (1061.5952, 4089.29)(1062.5984, 2057.19) FindByMolecularFeature 1
1065.2185@0.891 1065.2185@0.891 - 1065.2185 0.891 (1064.2112, 3349.08)(1065.2228, 1946.73)(1066.2144, 2746.51) FindByMolecularFeature 1
1065.4048@8.468 1065.4048@8.468 + 1065.4048 8.468 (1066.4141, 2869.62)(1083.4325, 1747.8) FindByMolecularFeature 1
1066.2334@0.893 1066.2334@0.893 - 1066.2334 0.893 (1065.2261, 2202.05)(1066.2365, 2399.55)(1067.2224, 1643.89) FindByMolecularFeature 1
107.0663@1.638 107.0663@1.638 + 107.0663 1.638 (108.0738, 4084.11)(215.1396, 3037.04) FindByMolecularFeature 1
107.0766@6.458 107.0766@6.458 + 107.0766 6.458 (130.0653, 3504.11)(215.1632, 1208.67) FindByMolecularFeature 1
1070.2308@0.889 1070.2308@0.889 - 1070.2308 0.889 (1069.2235, 1610.3)(1070.2295, 1660.07)(1071.2253, 1328.07) FindByMolecularFeature 1
1070.7845@8.469 1070.7845@8.469 + 1070.7845 8.469 (1071.7925, 2105.42)(1088.8162, 1350.37) FindByMolecularFeature 1
1072.2358@0.889 1072.2358@0.889 - 1072.2358 0.889 (1071.2288, 1184.52)(1072.2177, 1784.86)(1073.2231, 1510.35) FindByMolecularFeature 1
1074.6136@6.942 1074.6136@6.942 - 1074.6136 6.942 (1073.6063, 7080.46)(1074.6088, 5116.03)(1075.6139, 2341.56) FindByMolecularFeature 1
1075.2051@0.89 1075.2051@0.89 - 1075.2051 0.89 (1074.1978, 3147.51)(1075.2057, 1550.55)(1076.1843, 2376.96)(1077.2004, 1343.6) FindByMolecularFeature 1
1082.4218@3.889 1082.4218@3.889 + 1082.4218 3.889 (1083.4291, 1858.03)(1084.4376, 1240.88) FindByMolecularFeature 1
1083.9965@2.87 1083.9965@2.87 - 1083.9965 2.87 (1082.9891, 3079.93)(1083.9908, 902.48) FindByMolecularFeature 1
1085.2285@0.889 1085.2285@0.889 - 1085.2285 0.889 (1084.2212, 1788.42)(1085.2081, 2050.64)(1086.2195, 2392.49)(1087.2195, 1422.47) FindByMolecularFeature 1
1086.2397@0.888 1086.2397@0.888 - 1086.2397 0.888 (1085.2283, 2481.46)(1067.2264, 2601.0) FindByMolecularFeature 1
1089.2275@0.89 1089.2275@0.89 - 1089.2275 0.89 (1088.2202, 3556.55)(1089.224, 1784.79)(1090.2238, 3020.52)(1091.2233, 1897.92)(1092.2239, 2173.35) FindByMolecularFeature 1
1091.2303@0.889 1091.2303@0.889 - 1091.2303 0.889 (1090.2231, 2452.64)(1091.2196, 1680.09)(1092.2167, 2650.68) FindByMolecularFeature 1
1093.2069@0.888 1093.2069@0.888 - 1093.2069 0.888 (1092.1996, 2092.15)(1093.2188, 1898.54)(1094.203, 2085.68) FindByMolecularFeature 1
1094.2148@0.89 1094.2148@0.89 - 1094.2148 0.89 (1093.2075, 2418.36)(1094.2122, 2683.25)(1095.2065, 2282.75) FindByMolecularFeature 1
1097.2167@0.89 1097.2167@0.89 - 1097.2167 0.89 (1096.2094, 3039.89)(1097.2109, 2473.23) FindByMolecularFeature 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=78.85, db=78.85, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane + 342.1796 3.918 78.85 C09685 (343.1869, 8782.4)(344.1905, 2136.5) FindByMolecularFeature C19 H28 O4 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +12.825 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=44.01, db=44.01, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +12.825 + 320.1987 12.825 44.01 C09685 (343.1865, 2447.69)(321.2071, 3014.74) FindByMolecularFeature C19 H28 O4 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +4.348 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=56.79, db=56.79, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +4.348 + 342.1801 4.348 56.79 C09685 (343.1873, 2938.25)(344.1923, 1777.09) FindByMolecularFeature C19 H28 O4 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +6.422 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=46.09, db=46.09, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane +6.422 + 337.2249 6.422 46.09 C09685 (320.222, 2860.97)(338.2319, 2900.74) FindByMolecularFeature C19 H28 O4 1
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.642 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=71.98, db=71.98, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -7.642 - 320.1977 7.642 71.98 C09685 (319.1905, 2482.35)(320.1934, 696.51) FindByMolecularFeature C19 H28 O4 1
10-Deacetyl-2-debenzoylbaccatin III -5.767 10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=80.03, db=80.03, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ] 10-Deacetyl-2-debenzoylbaccatin III -5.767 - 440.2041 5.767 80.03 C11899 (439.1968, 5704.61)(440.2009, 1475.14) FindByMolecularFeature C22 H32 O9 1
10-deacetylbaccatin III 10-deacetylbaccatin III [ C29 H36 O10, overall=58.45, db=58.45, CAS ID=32981-86-5, METLIN ID=84946 ] 32981-86-5 10-deacetylbaccatin III - 544.234 10.589 58.45 (543.2295, 1075.84)(589.2302, 1268.99)(590.2308, 623.95) FindByMolecularFeature C29 H36 O10 1
10-Deoxygeniposidic acid 10-Deoxygeniposidic acid [ C16 H22 O9, overall=63.40, db=63.40, CAS ID=, KEGG ID=C11672, METLIN ID=64051 ] 10-Deoxygeniposidic acid - 358.1282 5.412 63.4 C11672 (357.1209, 5363.95)(358.1245, 1176.03)(359.1216, 2204.34) FindByMolecularFeature C16 H22 O9 1
10-Desacetyltaxuyunnanin C 10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=61.29, db=61.29, KEGG ID=C15538, METLIN ID=70959 ] 10-Desacetyltaxuyunnanin C - 462.2603 7.689 61.29 C15538 (461.253, 2915.2)(462.2562, 1208.51) FindByMolecularFeature C26 H38 O7 1
10-dodecynoic acid 10-dodecynoic acid [ C12 H20 O2, overall=43.82, db=43.82, METLIN ID=35127 ] 10-dodecynoic acid + 196.147 7.968 43.82 (179.1434, 2070.27)(197.1545, 2533.2) FindByMolecularFeature C12 H20 O2 1
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +8.047 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=56.32, db=56.32, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +8.047 + 212.1422 8.047 56.32 (213.1494, 8443.83)(214.1513, 2727.83) FindByMolecularFeature C12 H20 O3 1 LMFA01030787
10-hydroxy-8Z-Decene-4,6-diynoic acid 10-hydroxy-8Z-Decene-4,6-diynoic acid [ C10 H10 O3, overall=47.62, db=47.62, Lipid ID=LMFA01030713, METLIN ID=74314 ] 10-hydroxy-8Z-Decene-4,6-diynoic acid - 224.0672 3.407 47.62 (223.0612, 2221.32)(283.0785, 1162.18) FindByMolecularFeature C10 H10 O3 1 LMFA01030713
10-Hydroxydesmethylnortriptyline 10-Hydroxydesmethylnortriptyline [ C18 H19 N O, overall=42.17, db=42.17, CAS ID=1154-08-1, METLIN ID=1609 ] 1154-08-1 10-Hydroxydesmethylnortriptyline + 265.1475 5.932 42.17 (288.1371, 5809.0)(548.3251, 1509.68) FindByMolecularFeature C18 H19 N O 1
10-Hydroxymorroniside 10-Hydroxymorroniside [ C17 H26 O12, overall=72.55, db=72.55, KEGG ID=C11660, METLIN ID=69148 ] 10-Hydroxymorroniside + 422.1404 1.596 72.55 C11660 (423.1477, 163084.1)(424.1507, 27384.96) FindByMolecularFeature C17 H26 O12 1
10-Hydroxymorroniside +2.489 10-Hydroxymorroniside [ C17 H26 O12, overall=68.19, db=68.19, KEGG ID=C11660, METLIN ID=69148 ] 10-Hydroxymorroniside +2.489 + 422.14 2.489 68.19 C11660 (423.1473, 24112.08)(424.1511, 3595.97) FindByMolecularFeature C17 H26 O12 1
10-keto stearic acid +11.219 10-keto stearic acid [ C18 H34 O3, overall=44.08, db=44.08, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid +11.219 + 298.2494 11.219 44.08 (299.2564, 1603.84)(316.2836, 1799.69) FindByMolecularFeature C18 H34 O3 1 LMFA01060066
10-nitro,9Z,12Z-octadecadienoic acid 10-nitro,9Z,12Z-octadecadienoic acid [ C18 H31 N O4, overall=49.70, db=49.70, Lipid ID=LMFA01120001, METLIN ID=74885, HMP ID=HMDB05049 ] 10-nitro,9Z,12Z-octadecadienoic acid + 325.2256 8.265 49.7 (348.215, 1902.19)(326.2329, 6964.94)(327.2306, 2548.83) FindByMolecularFeature C18 H31 N O4 1 HMDB05049 LMFA01120001
10-Oxabenzo[def]chrysen-9-one 10-Oxabenzo[def]chrysen-9-one [ C19 H10 O2, overall=47.17, db=47.17, KEGG ID=C18281, METLIN ID=72125 ] 10-Oxabenzo[def]chrysen-9-one + 270.0682 4.469 47.17 C18281 (293.057, 1992.03)(271.0757, 3589.88) FindByMolecularFeature C19 H10 O2 1
11,12,15-trihydroxy palmitic acid 11,12,15-trihydroxy palmitic acid [ C16 H32 O5, overall=44.89, db=44.89, Lipid ID=LMFA01050102, METLIN ID=35479 ] 11,12,15-trihydroxy palmitic acid + 321.2508 9.262 44.89 (304.2477, 1568.37)(322.2579, 1809.51) FindByMolecularFeature C16 H32 O5 1 LMFA01050102
11,12,15-trihydroxy palmitic acid +9.746 11,12,15-trihydroxy palmitic acid [ C16 H32 O5, overall=31.25, db=31.25, Lipid ID=LMFA01050102, METLIN ID=35479 ] 11,12,15-trihydroxy palmitic acid +9.746 + 304.2246 9.746 31.25 (327.2146, 2785.49)(322.2579, 3409.24)(323.2539, 1236.95) FindByMolecularFeature C16 H32 O5 1 LMFA01050102
11,12,15-trihydroxy palmitic acid -8.111 11,12,15-trihydroxy palmitic acid [ C16 H32 O5, overall=61.28, db=61.28, Lipid ID=LMFA01050102, METLIN ID=35479 ] 11,12,15-trihydroxy palmitic acid -8.111 - 364.2482 8.111 61.28 (363.2409, 3996.58)(364.2435, 937.28)(365.2382, 1334.04) FindByMolecularFeature C16 H32 O5 1 LMFA01050102
11,12-Dihydroxybenzo[a]pyrene 11,12-Dihydroxybenzo[a]pyrene [ C20 H12 O2, overall=77.96, db=77.96, CAS ID=65277-41-0, KEGG ID=C18280, METLIN ID=72124 ] 65277-41-0 11,12-Dihydroxybenzo[a]pyrene + 284.0837 3.564 77.96 C18280 (307.0735, 1818.67)(285.091, 17181.7)(286.0947, 2589.93) FindByMolecularFeature C20 H12 O2 1
11?-Acetoxykhivorin 11?-Acetoxykhivorin [ C34 H44 O12, overall=61.25, db=61.25, CAS ID=, METLIN ID=43649 ] 11?-Acetoxykhivorin - 644.2803 7.938 61.25 (643.273, 2653.63)(644.2769, 996.14) FindByMolecularFeature C34 H44 O12 1
1100.4318@3.367 1100.4318@3.367 + 1100.4318 3.367 (1101.4391, 3704.65)(1102.4447, 1827.65) FindByMolecularFeature 1
1100.4343@3.305 1100.4343@3.305 + 1100.4343 3.305 (1101.4415, 3610.2)(1102.4417, 2096.55) FindByMolecularFeature 1
1104.1964@0.889 1104.1964@0.889 - 1104.1964 0.889 (1103.1891, 2247.49)(1104.1957, 2796.12)(1105.1989, 1864.67) FindByMolecularFeature 1
1106.4102@3.146 1106.4102@3.146 - 1106.4102 3.146 (1105.4028, 2423.26)(1106.4086, 1265.54) FindByMolecularFeature 1
1106.6294@6.195 1106.6294@6.195 - 1106.6294 6.195 (1105.6221, 2066.32)(1106.6255, 1520.01) FindByMolecularFeature 1
1114.1898@0.889 1114.1898@0.889 - 1114.1898 0.889 (1113.1825, 1919.16)(1114.1724, 1990.31)(1115.1747, 1382.94) FindByMolecularFeature 1
1118.2065@0.892 1118.2065@0.892 - 1118.2065 0.892 (1117.1992, 1555.39)(1118.1954, 1754.28)(1119.2002, 1301.55) FindByMolecularFeature 1
1119.2012@0.888 1119.2012@0.888 - 1119.2012 0.888 (1118.1938, 3090.63)(1119.1925, 2352.96)(1120.185, 2387.74) FindByMolecularFeature 1
1121.191@0.887 1121.191@0.887 - 1121.191 0.887 (1120.1837, 1898.0)(1121.192, 1622.68)(1122.1783, 1828.5) FindByMolecularFeature 1
1122.1896@0.888 1122.1896@0.888 - 1122.1896 0.888 (1121.1823, 2032.5)(1122.1646, 2094.72)(1123.1757, 2029.43) FindByMolecularFeature 1
1126.1913@0.888 1126.1913@0.888 - 1126.1913 0.888 (1125.184, 2181.75)(1126.1833, 2293.48)(1127.1914, 1553.66) FindByMolecularFeature 1
1126.9209@13.723 1126.9209@13.723 - 1126.9209 13.723 (1125.9136, 1964.43)(1126.914, 1635.54)(1127.917, 891.31) FindByMolecularFeature 1
113.0544@1.148 113.0544@1.148 + 113.0544 1.148 (131.089, 10077.12)(244.1394, 4849.37) FindByMolecularFeature 1
1131.1804@0.897 1131.1804@0.897 + 1131.1804 0.897 (1132.1877, 6101.62)(1133.19, 1689.03) FindByMolecularFeature 1
1132.1881@0.892 1132.1881@0.892 - 1132.1881 0.892 (1131.1808, 1649.72)(1132.1827, 2131.0)(1133.1753, 1637.21) FindByMolecularFeature 1
1134.6237@5.956 1134.6237@5.956 - 1134.6237 5.956 (1133.6165, 2579.53)(1134.618, 1393.29)(1135.6285, 971.33)(1136.6368, 431.98) FindByMolecularFeature 1
1138.044@1.773 1138.044@1.773 - 1138.044 1.773 (1137.0367, 8021.21)(1138.0393, 2577.22)(1139.0385, 1033.69) FindByMolecularFeature 1
1138.724@10.613 1138.724@10.613 + 1138.724 10.613 (1139.7313, 2027.38)(1140.7415, 1328.73) FindByMolecularFeature 1
114.0748@1.026 114.0748@1.026 + 114.0748 1.026 (132.1091, 86297.86)(246.182, 44391.87)(247.1854, 6376.12) FindByMolecularFeature 1
1143.1064@3.667 1143.1064@3.667 - 1143.1064 3.667 (1142.0991, 2221.81)(1143.1008, 1139.92)(1144.1033, 770.3) FindByMolecularFeature 1
1144.1927@0.89 1144.1927@0.89 - 1144.1927 0.89 (1143.1855, 1346.62)(1144.1782, 1784.19)(1145.1927, 1432.03) FindByMolecularFeature 1
1145.3203@13.499 1145.3203@13.499 + 1145.3203 13.499 (1146.3276, 1359.41)(1147.3251, 1032.36)(1148.3282, 1388.22) FindByMolecularFeature 1
1145.3229@13.655 1145.3229@13.655 + 1145.3229 13.655 (1146.3302, 1665.86)(1147.3339, 1462.88) FindByMolecularFeature 1
1146.3219@13.489 1146.3219@13.489 + 1146.3219 13.489 (1147.3291, 1391.94)(1148.3264, 1264.83) FindByMolecularFeature 1
115.0713@1.117 115.0713@1.117 + 115.0713 1.117 (253.1302, 1536.11)(133.1052, 4530.2) FindByMolecularFeature 1
1152.0232@3.34 1152.0232@3.34 - 1152.0232 3.34 (1151.016, 2770.32)(1152.0173, 958.8) FindByMolecularFeature 1
1155.175@0.888 1155.175@0.888 - 1155.175 0.888 (1154.1678, 2504.87)(1155.1786, 1969.05)(1156.1698, 2534.67)(1157.1785, 2119.07)(1158.1816, 2578.36) FindByMolecularFeature 1
116.0761@3.83 116.0761@3.83 + 116.0761 3.83 (139.0665, 7020.64)(140.0646, 1383.05)(134.1083, 6430.69) FindByMolecularFeature 1
1166.175@0.891 1166.175@0.891 - 1166.175 0.891 (1165.1678, 1715.04)(1166.1741, 1573.48)(1167.168, 1402.08) FindByMolecularFeature 1
1170.1465@0.89 1170.1465@0.89 - 1170.1465 0.89 (1169.1392, 1890.16)(1170.1501, 1673.47)(1171.1461, 1603.56) FindByMolecularFeature 1
1177.136@0.89 1177.136@0.89 - 1177.136 0.89 (1176.1288, 1532.89)(1177.1436, 1203.21)(1178.1353, 1556.32) FindByMolecularFeature 1
1180.6217@6.927 1180.6217@6.927 + 1180.6217 6.927 (1203.6111, 11814.07)(1204.6127, 9019.78)(1205.6243, 16580.76)(1181.6289, 44711.66)(1182.632, 35040.39)(1183.6437, 67719.73)(1184.648, 45199.43)(1185.6572, 41969.01) FindByMolecularFeature 1
1184.6501@6.938 1184.6501@6.938 + 1184.6501 6.938 (1185.6573, 2618.72)(1186.665, 1714.45) FindByMolecularFeature 1
1184.6506@6.936 1184.6506@6.936 - 1184.6506 6.936 (1183.6434, 4236.26)(1184.6467, 3083.67)(1185.6569, 3494.24)(1186.6613, 1963.26)(1187.669, 1331.49) FindByMolecularFeature 1
1185.6538@6.935 1185.6538@6.935 - 1185.6538 6.935 (1184.6466, 28686.31)(1185.6537, 14931.56)(1186.6598, 6054.13)(1187.6666, 2464.63)(1188.6692, 631.77) FindByMolecularFeature 1
1185.6552@6.939 1185.6552@6.939 + 1185.6552 6.939 (1186.6624, 24269.11)(1187.6659, 10012.05)(1188.6702, 3674.72) FindByMolecularFeature 1
1186.4318@3.429 1186.4318@3.429 + 1186.4318 3.429 (1187.4391, 2200.26)(1188.4446, 1403.93) FindByMolecularFeature 1
1186.6656@6.964 1186.6656@6.964 + 1186.6656 6.964 (1209.6547, 9563.74)(1210.6573, 7296.97)(1187.673, 5551.04)(1188.6779, 4119.39)(1189.6827, 2362.87) FindByMolecularFeature 1
1187.669@6.935 1187.669@6.935 - 1187.669 6.935 (1186.6617, 4454.23)(1187.669, 2713.7)(1188.6752, 1350.97) FindByMolecularFeature 1
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -9.305 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one [ C30 H48 O5, overall=70.23, db=70.23, Lipid ID=LMST01031103, METLIN ID=84053 ] 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -9.305 - 488.3481 9.305 70.23 (487.3408, 2121.95)(488.3442, 700.26) FindByMolecularFeature C30 H48 O5 1 LMST01031103
11alpha,17beta-Dihydroxyandrost-4-en-3-one diacetate 11alpha,17beta-Dihydroxyandrost-4-en-3-one diacetate [ C23 H32 O5, overall=64.22, db=64.22, KEGG ID=C15372, METLIN ID=70844 ] 11alpha,17beta-Dihydroxyandrost-4-en-3-one diacetate + 388.2233 1.626 64.22 C15372 (389.2306, 4266.62)(390.2373, 1442.51) FindByMolecularFeature C23 H32 O5 1
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione [ C19 H24 O3, overall=29.15, db=29.15, CAS ID=7801-18-5, KEGG ID=C14587, METLIN ID=70182 ] 7801-18-5 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione + 318.1849 7.713 29.15 C14587 (301.1824, 2680.28)(319.1915, 2568.91) FindByMolecularFeature C19 H24 O3 1
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione +8.954 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione [ C19 H24 O3, overall=56.27, db=56.27, CAS ID=7801-18-5, KEGG ID=C14587, METLIN ID=70182 ] 7801-18-5 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione +8.954 + 300.174 8.954 56.27 C14587 (301.1813, 3903.2)(302.1843, 1507.34) FindByMolecularFeature C19 H24 O3 1
11alpha-Hydroxyandrosta-1,4-diene-3,17-dione +9.632 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione [ C19 H24 O3, overall=46.03, db=46.03, CAS ID=7801-18-5, KEGG ID=C14587, METLIN ID=70182 ] 7801-18-5 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione +9.632 + 300.1724 9.632 46.03 C14587 (283.1678, 2362.45)(301.1805, 2631.71) FindByMolecularFeature C19 H24 O3 1
11-beta-hydroxyandrosterone-3-glucuronide 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=46.84, db=46.84, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ] 11-beta-hydroxyandrosterone-3-glucuronide + 522.2419 3.972 46.84 C03033 (505.2402, 2088.55)(523.2474, 1862.06) FindByMolecularFeature C25 H38 O9 1 HMDB10351
11-beta-hydroxyandrosterone-3-glucuronide +5.465 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=65.42, db=65.42, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ] 11-beta-hydroxyandrosterone-3-glucuronide +5.465 + 482.2514 5.465 65.42 C03033 (505.2413, 2816.06)(483.2583, 3570.69)(484.261, 1407.44) FindByMolecularFeature C25 H38 O9 1 HMDB10351
11-beta-hydroxyandrosterone-3-glucuronide +5.943 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=47.28, db=47.28, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ] 11-beta-hydroxyandrosterone-3-glucuronide +5.943 + 482.2522 5.943 47.28 C03033 (505.2412, 2445.41)(500.2862, 2233.32) FindByMolecularFeature C25 H38 O9 1 HMDB10351
11-beta-hydroxyandrosterone-3-glucuronide -6.266 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=71.44, db=71.44, Lipid ID=LMST05010030, METLIN ID=57948 ] 11-beta-hydroxyandrosterone-3-glucuronide -6.266 - 482.2501 6.266 71.44 (481.2428, 5316.76)(482.2466, 1726.12) FindByMolecularFeature C25 H38 O9 1 LMST05010030
11-Deoxylandomycinone 11-Deoxylandomycinone [ C19 H14 O5, overall=61.30, db=61.30, KEGG ID=C18682, METLIN ID=72462 ] 11-Deoxylandomycinone - 322.0861 1.39 61.3 C18682 (321.0786, 3141.48)(322.0734, 964.36)(381.1011, 953.3) FindByMolecularFeature C19 H14 O5 1
11-Deoxylandomycinone -1.615 11-Deoxylandomycinone [ C19 H14 O5, overall=59.44, db=59.44, KEGG ID=C18682, METLIN ID=72462 ] 11-Deoxylandomycinone -1.615 - 322.0849 1.615 59.44 C18682 (321.0777, 2456.1)(322.0752, 772.12) FindByMolecularFeature C19 H14 O5 1
11E,13-Tetradecadienyl acetate 11E,13-Tetradecadienyl acetate [ C16 H28 O2, overall=61.51, db=61.51, Lipid ID=LMFA05000332, METLIN ID=46283 ] 11E,13-Tetradecadienyl acetate + 252.209 11.569 61.51 (253.2163, 6041.48)(254.2203, 2136.45) FindByMolecularFeature C16 H28 O2 1 LMFA05000332
11E,13Z-Hexadecadienal 11E,13Z-Hexadecadienal [ C16 H28 O, overall=83.81, db=83.81, Lipid ID=LMFA06000201, METLIN ID=46491 ] 11E,13Z-Hexadecadienal + 258.1951 3.599 83.81 (259.2024, 11290.14)(260.2056, 1890.49) FindByMolecularFeature C16 H28 O 1 LMFA06000201
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +7.338 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=63.88, db=63.88, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +7.338 + 328.2255 7.338 63.88 (351.2146, 6778.88)(352.2201, 2047.06)(329.233, 5605.64)(330.2378, 1243.2) FindByMolecularFeature C18 H32 O5 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +9.276 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=54.71, db=54.71, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +9.276 + 345.2512 9.276 54.71 (346.2585, 3016.72)(347.2603, 1803.99) FindByMolecularFeature C18 H32 O5 1
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +9.906 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=59.14, db=59.14, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +9.906 + 363.2624 9.906 59.14 (346.2591, 3370.28)(347.2614, 1475.81)(364.2696, 3367.18)(365.2722, 1579.55) FindByMolecularFeature C18 H32 O5 1
11-Hydroxyandrosterone 11-Hydroxyandrosterone [ C19 H30 O3, overall=80.96, db=80.96, Lipid ID=LMST02020086, KEGG ID=C14606, METLIN ID=57820 ] 11-Hydroxyandrosterone + 328.2004 4.637 80.96 C14606 (329.2076, 15749.88)(330.211, 2941.52) FindByMolecularFeature C19 H30 O3 1 LMST02020086
11-lauroleic acid 11-lauroleic acid [ C12 H22 O2, overall=45.05, db=45.05, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid - 198.1612 9.239 45.05 (197.1539, 1342.61)(257.1751, 4204.57) FindByMolecularFeature C12 H22 O2 1 LMFA01030043
11-lauroleic acid +11.654 11-lauroleic acid [ C12 H22 O2, overall=46.66, db=46.66, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid +11.654 + 198.1626 11.654 46.66 (199.1697, 2309.54)(216.1966, 1769.74) FindByMolecularFeature C12 H22 O2 1 LMFA01030043
11-lauroleic acid +6.537 11-lauroleic acid [ C12 H22 O2, overall=47.58, db=47.58, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid +6.537 + 198.1616 6.537 47.58 (199.1672, 1509.62)(216.1959, 3763.56) FindByMolecularFeature C12 H22 O2 1 LMFA01030043
11-O-Demethyl-7-methoxypradinone II 11-O-Demethyl-7-methoxypradinone II [ C25 H18 O11, overall=47.62, db=47.62, KEGG ID=C06774, METLIN ID=66534 ] 11-O-Demethyl-7-methoxypradinone II - 558.1004 5.03 47.62 C06774 (557.0922, 1662.18)(558.0894, 999.49)(539.0831, 1670.84) FindByMolecularFeature C25 H18 O11 1
11S-hydroxy-hexadecanoic acid -11.508 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=63.00, db=63.00, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid -11.508 - 272.2344 11.508 63 (271.2271, 2183.21)(272.2307, 699.63) FindByMolecularFeature C16 H32 O3 1
11S-hydroxy-hexadecanoic acid -11.953 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=66.13, db=66.13, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid -11.953 - 272.2344 11.953 66.13 (271.2272, 2202.83)(272.2299, 632.33) FindByMolecularFeature C16 H32 O3 1
11Z-Eicosenal 11Z-Eicosenal [ C20 H38 O, overall=76.91, db=76.91, Lipid ID=LMFA06000248, METLIN ID=46533 ] 11Z-Eicosenal + 316.2728 4.862 76.91 (317.2801, 26654.9)(318.2831, 4938.67) FindByMolecularFeature C20 H38 O 1 LMFA06000248
12:0 Cholesteryl ester 12:0 Cholesteryl ester [ C39 H68 O2, overall=45.46, db=45.46, Lipid ID=LMST01020001, METLIN ID=41698 ] 12:0 Cholesteryl ester - 628.544 0.891 45.46 (1256.0795, 1213.22)(627.5369, 5439.98) FindByMolecularFeature C39 H68 O2 1 LMST01020001
1202.0378@2.118 1202.0378@2.118 - 1202.0378 2.118 (1201.0306, 2255.7)(1202.034, 1018.55) FindByMolecularFeature 1
1205.6208@6.945 1205.6208@6.945 + 1205.6208 6.945 (1206.6282, 12125.28)(1207.6368, 12030.56)(1208.6425, 6874.77)(1209.6473, 3474.48)(1210.6527, 1386.43) FindByMolecularFeature 1
1206.6263@9.082 1206.6263@9.082 + 1206.6263 9.082 (1207.6337, 9459.54)(1208.638, 7578.52)(1209.6406, 3639.19) FindByMolecularFeature 1
1206.634@9.073 1206.634@9.073 - 1206.634 9.073 (1205.6267, 1836.58)(1206.63, 1625.37) FindByMolecularFeature 1
1206.634@9.206 1206.634@9.206 - 1206.634 9.206 (1205.6267, 2376.37)(1206.6294, 1340.08) FindByMolecularFeature 1
1207.6372@9.105 1207.6372@9.105 - 1207.6372 9.105 (1206.6299, 917.26)(1207.6388, 991.61)(1208.644, 764.51) FindByMolecularFeature 1
1208.7471@10.004 1208.7471@10.004 - 1208.7471 10.004 (1207.7397, 4299.53)(1208.7432, 3840.72)(1209.7472, 1538.77) FindByMolecularFeature 1
1210.6573@9.268 1210.6573@9.268 + 1210.6573 9.268 (1211.6646, 2911.08)(1212.6705, 2355.26) FindByMolecularFeature 1
1211.6664@6.944 1211.6664@6.944 - 1211.6664 6.944 (1210.659, 10915.4)(1211.6538, 5904.94)(1212.6504, 2401.07) FindByMolecularFeature 1
1212.6793@9.263 1212.6793@9.263 + 1212.6793 9.263 (1235.6709, 1675.15)(1213.6858, 5295.58)(1214.6918, 4012.5) FindByMolecularFeature 1
1214.6896@9.264 1214.6896@9.264 + 1214.6896 9.264 (1215.6969, 4996.35)(1216.7037, 2978.3) FindByMolecularFeature 1
1214.7935@9.886 1214.7935@9.886 - 1214.7935 9.886 (1213.7863, 2853.5)(1214.7917, 2114.47)(1215.7948, 1174.51) FindByMolecularFeature 1
1218.571@6.961 1218.571@6.961 - 1218.571 6.961 (1217.5637, 1943.94)(1218.5677, 1586.05) FindByMolecularFeature 1
1218.574@6.971 1218.574@6.971 + 1218.574 6.971 (1219.5813, 2718.32)(1220.5844, 2219.33) FindByMolecularFeature 1
1218.8245@10.634 1218.8245@10.634 + 1218.8245 10.634 (1219.8318, 1993.63)(1220.8354, 1693.59) FindByMolecularFeature 1
1219.1218@0.889 1219.1218@0.889 - 1219.1218 0.889 (1218.1145, 1848.5)(1219.1201, 1515.02)(1220.1085, 1789.38)(1221.1202, 1042.94) FindByMolecularFeature 1
1222.494@3.704 1222.494@3.704 - 1222.494 3.704 (1221.4867, 1836.45)(1222.4897, 1103.75) FindByMolecularFeature 1
1222.4941@3.773 1222.4941@3.773 - 1222.4941 3.773 (1221.4868, 1419.81)(1222.488, 955.54) FindByMolecularFeature 1
1222.4952@3.657 1222.4952@3.657 - 1222.4952 3.657 (1221.4879, 2075.82)(1222.489, 1401.66)(1223.4973, 546.21) FindByMolecularFeature 1
1223.6008@9.254 1223.6008@9.254 + 1223.6008 9.254 (1224.6082, 12032.24)(1225.6162, 10950.5)(1226.6198, 5970.13) FindByMolecularFeature 1
1224.6482@6.966 1224.6482@6.966 + 1224.6482 6.966 (1225.6555, 3048.53)(1226.6586, 2174.92)(1227.6443, 5854.86)(1228.6458, 4081.3)(1229.6519, 2025.01) FindByMolecularFeature 1
1226.599@6.949 1226.599@6.949 + 1226.599 6.949 (1227.6063, 2953.7)(1228.6093, 2096.62)(1229.62, 2213.26)(1230.6204, 817.31)(1231.6234, 567.28) FindByMolecularFeature 1
1227.602@6.939 1227.602@6.939 - 1227.602 6.939 (1226.5948, 1289.34)(1227.6028, 1335.75) FindByMolecularFeature 1
1227.6299@9.264 1227.6299@9.264 + 1227.6299 9.264 (1228.6372, 4571.56)(1229.6481, 4422.11)(1230.6503, 2572.65) FindByMolecularFeature 1
1228.6519@9.261 1228.6519@9.261 + 1228.6519 9.261 (1251.6436, 6745.06)(1252.6405, 3441.45)(1253.6455, 3906.57)(1254.6501, 2485.24)(1255.6581, 594.25)(1229.6509, 1808.37)(1230.6559, 1852.5) FindByMolecularFeature 1
1230.662@9.26 1230.662@9.26 + 1230.662 9.26 (1231.6693, 35048.96)(1232.6722, 26621.78)(1233.6743, 10950.55)(1234.6765, 2971.17) FindByMolecularFeature 1
1231.6277@9.204 1231.6277@9.204 + 1231.6277 9.204 (1232.635, 1810.26)(1233.6375, 1243.7) FindByMolecularFeature 1
1232.6436@6.965 1232.6436@6.965 + 1232.6436 6.965 (1233.6508, 6188.0)(1234.654, 4260.15)(1235.6553, 2207.07) FindByMolecularFeature 1
1233.648@6.945 1233.648@6.945 - 1233.648 6.945 (1232.6407, 1780.77)(1233.6458, 751.68) FindByMolecularFeature 1
1233.802@10.589 1233.802@10.589 - 1233.802 10.589 (1232.7947, 1684.61)(1233.7924, 1338.58)(1234.79, 869.25) FindByMolecularFeature 1
1234.5428@6.917 1234.5428@6.917 + 1234.5428 6.917 (1257.5325, 3060.62)(1258.5366, 2607.18)(1235.5499, 4818.58)(1236.5533, 3935.1) FindByMolecularFeature 1
1235.799@10.588 1235.799@10.588 - 1235.799 10.588 (1234.794, 938.84)(1280.7961, 1003.49)(1281.8042, 966.82)(1282.809, 763.19) FindByMolecularFeature 1
1236.6786@9.261 1236.6786@9.261 + 1236.6786 9.261 (1259.6685, 1695.94)(1260.67, 1334.99)(1237.6857, 6287.03)(1238.6891, 4524.0)(1239.6876, 2326.39) FindByMolecularFeature 1
1237.5579@6.933 1237.5579@6.933 - 1237.5579 6.933 (1236.5507, 5222.59)(1237.5588, 5885.08)(1238.565, 3958.77) FindByMolecularFeature 1
1237.5586@6.945 1237.5586@6.945 + 1237.5586 6.945 (1238.5659, 6184.78)(1239.5762, 5586.59)(1240.5798, 3224.62) FindByMolecularFeature 1
1238.5693@9.122 1238.5693@9.122 + 1238.5693 9.122 (1239.5767, 7873.33)(1240.5833, 6825.27)(1241.5884, 8665.32)(1242.5936, 5363.99)(1243.5986, 4896.99)(1244.6027, 2520.29)(1245.6005, 2028.06) FindByMolecularFeature 1
1238.5708@9.216 1238.5708@9.216 + 1238.5708 9.216 (1261.5576, 3784.02)(1262.5636, 2796.12)(1263.5686, 2933.39)(1239.5784, 31045.7)(1240.5808, 25362.21)(1241.5857, 24091.05) FindByMolecularFeature 1
1239.5748@9.256 1239.5748@9.256 + 1239.5748 9.256 (1240.5822, 15450.12)(1241.587, 15367.32)(1242.5927, 9643.17) FindByMolecularFeature 1
1240.592@6.941 1240.592@6.941 - 1240.592 6.941 (1239.5847, 3956.09)(1240.5901, 3641.97) FindByMolecularFeature 1
1243.6038@9.265 1243.6038@9.265 + 1243.6038 9.265 (1244.6111, 6445.9)(1245.6176, 6735.76)(1246.6194, 4287.89) FindByMolecularFeature 1
1243.6062@6.943 1243.6062@6.943 - 1243.6062 6.943 (1242.5989, 11766.73)(1243.5999, 5827.74)(1244.6022, 2190.5)(1245.5986, 1116.46) FindByMolecularFeature 1
1245.6346@9.26 1245.6346@9.26 + 1245.6346 9.26 (1268.6206, 1529.46)(1246.6423, 12033.18) FindByMolecularFeature 1
1246.8413@10.586 1246.8413@10.586 - 1246.8413 10.586 (1245.834, 1483.53)(1246.831, 998.28)(1247.8385, 644.5) FindByMolecularFeature 1
1250.597@9.202 1250.597@9.202 - 1250.597 9.202 (1249.5897, 1912.65)(1250.5929, 1539.76)(1251.6006, 1006.48) FindByMolecularFeature 1
1252.7795@10.586 1252.7795@10.586 - 1252.7795 10.586 (1251.7737, 944.14)(1252.7736, 842.22)(1297.7762, 1126.61)(1298.782, 552.01)(1299.782, 781.52) FindByMolecularFeature 1
1262.5713@6.941 1262.5713@6.941 - 1262.5713 6.941 (1261.5641, 2525.15)(1262.5715, 1936.1) FindByMolecularFeature 1
1265.587@6.943 1265.587@6.943 - 1265.587 6.943 (1264.5797, 6394.73)(1265.5819, 3363.04)(1266.5826, 1468.38) FindByMolecularFeature 1
1266.7019@6.177 1266.7019@6.177 - 1266.7019 6.177 (1265.6947, 4444.31)(1266.6989, 2972.19)(1267.701, 1359.42) FindByMolecularFeature 1
1266.7031@6.079 1266.7031@6.079 - 1266.7031 6.079 (1265.6958, 1807.28)(1266.6964, 1188.4) FindByMolecularFeature 1
1267.7073@6.18 1267.7073@6.18 - 1267.7073 6.18 (1266.7, 2412.24)(1267.7008, 1046.05) FindByMolecularFeature 1
1268.8225@9.075 1268.8225@9.075 + 1268.8225 9.075 (1269.8298, 3054.87)(1270.8351, 2403.99) FindByMolecularFeature 1
1268.8267@9.057 1268.8267@9.057 - 1268.8267 9.057 (1267.8193, 8446.17)(1268.8221, 7153.2)(1269.8256, 3274.82)(1270.83, 818.82) FindByMolecularFeature 1
127.0661@1.621 127.0661@1.621 + 127.0661 1.621 (150.0561, 2003.18)(145.0993, 2832.11) FindByMolecularFeature 1
1270.5198@6.914 1270.5198@6.914 + 1270.5198 6.914 (1271.5271, 1925.95)(1272.5282, 1605.89) FindByMolecularFeature 1
1272.5222@6.93 1272.5222@6.93 + 1272.5222 6.93 (1295.5088, 1802.56)(1296.5132, 1228.81)(1297.5203, 1116.35)(1273.5314, 2790.95)(1274.5355, 2219.24)(1275.5385, 2394.14)(1276.5428, 1402.77) FindByMolecularFeature 1
1278.7823@9.058 1278.7823@9.058 - 1278.7823 9.058 (1277.775, 4313.54)(1278.7777, 3641.63)(1279.7793, 2304.36) FindByMolecularFeature 1
1281.8007@10.585 1281.8007@10.585 - 1281.8007 10.585 (1280.7935, 1092.87)(1281.8029, 1156.77)(1282.8046, 819.24) FindByMolecularFeature 1
1289.0806@0.9 1289.0806@0.9 + 1289.0806 0.9 (1312.07, 5831.84)(1307.1143, 3693.19) FindByMolecularFeature 1
129.1333@1.088 129.1333@1.088 + 129.1333 1.088 (152.1224, 1274.96)(147.1671, 4743.82) FindByMolecularFeature 1
129.899@0.897 129.899@0.897 - 129.899 0.897 (128.8917, 6148.03)(129.8928, 1240.32)(130.8892, 5603.88) FindByMolecularFeature 1
12-amino-octadecanoic acid 12-amino-octadecanoic acid [ C18 H37 N O2, overall=61.20, db=61.20, METLIN ID=35927 ] 12-amino-octadecanoic acid + 299.2825 12.7 61.2 (322.2699, 1213.22)(300.2901, 4235.53)(301.2928, 1665.9) FindByMolecularFeature C18 H37 N O2 1
12-amino-octadecanoic acid +11.259 12-amino-octadecanoic acid [ C18 H37 N O2, overall=83.92, db=83.92, METLIN ID=35927 ] 12-amino-octadecanoic acid +11.259 + 299.2822 11.259 83.92 (300.2895, 7300.69)(301.2925, 1670.1) FindByMolecularFeature C18 H37 N O2 1
12-chloro-dodecanoic acid 12-chloro-dodecanoic acid [ C12 H23 Cl O2, overall=47.23, db=47.23, METLIN ID=35890 ] 12-chloro-dodecanoic acid + 256.1184 1.612 47.23 (257.1257, 9290.6)(258.134, 3532.74) FindByMolecularFeature C12 H23 Cl O2 1
12-Hydroxydihydrochelirubine 12-Hydroxydihydrochelirubine [ C21 H17 N O6, overall=72.40, db=72.40, CAS ID=131984-77-5, KEGG ID=C05193, METLIN ID=64388 ] 131984-77-5 12-Hydroxydihydrochelirubine - 379.1077 7.309 72.4 C05193 (378.1004, 4651.81)(379.1034, 1155.0) FindByMolecularFeature C21 H17 N O6 1
12-Hydroxydihydrochelirubine -7.665 12-Hydroxydihydrochelirubine [ C21 H17 N O6, overall=56.35, db=56.35, CAS ID=131984-77-5, KEGG ID=C05193, METLIN ID=64388 ] 131984-77-5 12-Hydroxydihydrochelirubine -7.665 - 379.1079 7.665 56.35 C05193 (378.1006, 2044.56)(379.1036, 714.26) FindByMolecularFeature C21 H17 N O6 1
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=47.33, db=47.33, Lipid ID=LMFA01060126, METLIN ID=74764 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid + 359.2302 8.614 47.33 (342.2272, 1653.55)(360.2369, 1379.16) FindByMolecularFeature C18 H28 O5 1 LMFA01060126
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -11.167 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=55.65, db=55.65, METLIN ID=35816 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -11.167 - 324.1962 11.167 55.65 (323.1889, 1932.6)(324.1931, 532.4) FindByMolecularFeature C18 H28 O5 1
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -7.967 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=59.80, db=59.80, METLIN ID=35816 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -7.967 - 324.1906 7.967 59.8 (323.1833, 3960.71)(324.1867, 906.51) FindByMolecularFeature C18 H28 O5 1
12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid [ C18 H32 O4, overall=56.25, db=56.25, Lipid ID=LMFA02000013, METLIN ID=74944 ] 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid - 330.2387 10.593 56.25 (329.2315, 653.69)(311.2208, 3161.27)(312.2226, 882.36) FindByMolecularFeature C18 H32 O4 1 LMFA02000013
12R-acetoxy-7Z-punaglandin 3 12R-acetoxy-7Z-punaglandin 3 [ C27 H35 Cl O9, overall=28.40, db=28.40, Lipid ID=LMFA03120036, METLIN ID=36419 ] 12R-acetoxy-7Z-punaglandin 3 + 555.2202 3.417 28.4 (556.2274, 5602.85)(557.227, 1824.48) FindByMolecularFeature C27 H35 Cl O9 1 LMFA03120036
13,14-dihydro-15-keto Prostaglandin J2 13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=65.60, db=65.60, METLIN ID=45147 ] 13,14-dihydro-15-keto Prostaglandin J2 + 356.195 7.152 65.6 (357.2022, 3868.63)(358.2095, 1158.06) FindByMolecularFeature C20 H30 O4 1
13,14-dihydro-15-keto-PGD2-d4 13,14-dihydro-15-keto-PGD2-d4 [ C20 H28 D4 O5, overall=36.38, db=36.38, Lipid ID=LMFA03010178, METLIN ID=36225 ] 13,14-dihydro-15-keto-PGD2-d4 + 378.2328 12.842 36.38 (379.24, 3417.13)(380.2489, 1568.72) FindByMolecularFeature C20 H28 D4 O5 1 LMFA03010178
13,14-dihydro-15-keto-tetranor PGF1? 13,14-dihydro-15-keto-tetranor PGF1? [ C16 H28 O5, overall=83.45, db=83.45, CAS ID=24379-94-0, METLIN ID=2294 ] 24379-94-0 13,14-dihydro-15-keto-tetranor PGF1? - 300.1933 8.265 83.45 (299.186, 7900.27)(300.1897, 1149.84) FindByMolecularFeature C16 H28 O5 1
13,14-dihydro-15-keto-tetranor PGF1? -8.327 13,14-dihydro-15-keto-tetranor PGF1? [ C16 H28 O5, overall=79.96, db=79.96, CAS ID=24379-94-0, METLIN ID=2294 ] 24379-94-0 13,14-dihydro-15-keto-tetranor PGF1? -8.327 - 300.1932 8.327 79.96 (299.1859, 11070.82)(300.1879, 2213.88) FindByMolecularFeature C16 H28 O5 1
13,14-dihydro-16,16-difluoro Prostaglandin E1 13,14-dihydro-16,16-difluoro Prostaglandin E1 [ C20 H34 F2 O5, overall=36.24, db=36.24, CAS ID=475992-30-4, METLIN ID=63001 ] 475992-30-4 13,14-dihydro-16,16-difluoro Prostaglandin E1 + 392.2382 3.618 36.24 (415.2253, 1174.14)(393.2469, 1489.02) FindByMolecularFeature C20 H34 F2 O5 1
130.1551@4.866 130.1551@4.866 + 130.1551 4.866 (131.1624, 19494.21)(132.1656, 1294.43) FindByMolecularFeature 1
1300.7623@9.057 1300.7623@9.057 - 1300.7623 9.057 (1299.755, 2042.26)(1300.7594, 1663.16) FindByMolecularFeature 1
1303.075@0.902 1303.075@0.902 + 1303.075 0.902 (1304.0823, 3657.72)(1305.117, 3092.4) FindByMolecularFeature 1
1326.5062@3.286 1326.5062@3.286 - 1326.5062 3.286 (1325.4989, 1013.45)(1326.5016, 1134.48)(1327.504, 581.8) FindByMolecularFeature 1
1330.7719@7.792 1330.7719@7.792 + 1330.7719 7.792 (1331.779, 3364.25)(1332.7822, 3381.26) FindByMolecularFeature 1
1331.8159@9.077 1331.8159@9.077 + 1331.8159 9.077 (1332.8232, 2187.5)(1333.83, 1947.88) FindByMolecularFeature 1
1335.0442@0.891 1335.0442@0.891 - 1335.0442 0.891 (1334.0369, 2014.24)(1335.0472, 980.79)(1336.0297, 2079.91) FindByMolecularFeature 1
1336.7418@9.057 1336.7418@9.057 - 1336.7418 9.057 (1335.7345, 1299.93)(1336.739, 1115.83)(1337.7344, 1157.36) FindByMolecularFeature 1
1354.7565@6.191 1354.7565@6.191 - 1354.7565 6.191 (1353.7491, 1413.58)(1354.7488, 830.57) FindByMolecularFeature 1
1381.0327@0.887 1381.0327@0.887 - 1381.0327 0.887 (1380.0255, 1428.0)(1381.0194, 1018.29)(1382.028, 1582.93)(1383.0251, 1240.88) FindByMolecularFeature 1
139.0693@1.624 139.0693@1.624 + 139.0693 1.624 (162.0585, 2528.21)(296.1726, 1850.6) FindByMolecularFeature 1
139.972@0.828 139.972@0.828 - 139.972 0.828 (138.9648, 2689.62)(120.9541, 1566.43) FindByMolecularFeature 1
1393.2517@7.259 1393.2517@7.259 - 1393.2517 7.259 (1392.2445, 2409.49)(1393.2498, 1132.64) FindByMolecularFeature 1
1399.7842@6.318 1399.7842@6.318 - 1399.7842 6.318 (1398.7769, 1509.98)(1399.7867, 1103.0) FindByMolecularFeature 1
13-Deoxydaunorubicin 13-Deoxydaunorubicin [ C27 H31 N O9, overall=51.39, db=51.39, Lipid ID=LMPK13050003, KEGG ID=C12429, METLIN ID=41055 ] 13-Deoxydaunorubicin - 573.225 1.402 51.39 C12429 (572.2177, 2243.47)(573.2105, 1186.76) FindByMolecularFeature C27 H31 N O9 1 LMPK13050003
13-Deoxytedanolide 13-Deoxytedanolide [ C32 H50 O10, overall=66.72, db=66.72, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide + 594.3381 4.969 66.72 C16861 (595.3453, 17340.59)(596.3486, 5592.14) FindByMolecularFeature C32 H50 O10 1
13-Deoxytedanolide +7.072 13-Deoxytedanolide [ C32 H50 O10, overall=58.20, db=58.20, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide +7.072 + 594.341 7.072 58.2 C16861 (595.3483, 3700.08)(596.3499, 2246.27) FindByMolecularFeature C32 H50 O10 1
13-Deoxytedanolide -7.06 13-Deoxytedanolide [ C32 H50 O10, overall=59.82, db=59.82, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide -7.06 - 594.3399 7.06 59.82 C16861 (593.3327, 2017.45)(594.335, 1087.39) FindByMolecularFeature C32 H50 O10 1
13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one +1.63 13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one [ C21 H24 O3, overall=43.62, db=43.62, CAS ID=51102-20-6, METLIN ID=3091 ] 51102-20-6 13-Ethyl-6a,17-dihydroxy-18,19-dinor-17a-pregna-4,9,11-trien-20-yn-3-one +1.63 + 324.1752 1.63 43.62 (347.1664, 1835.24)(342.2075, 2848.9) FindByMolecularFeature C21 H24 O3 1
13H-Dibenzo[a,g]fluorene 13H-Dibenzo[a,g]fluorene [ C21 H14, overall=63.33, db=63.33, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ] 207-83-0 13H-Dibenzo[a,g]fluorene + 283.1356 2.336 63.33 C19391 (284.1429, 9436.65)(285.1463, 886.15) FindByMolecularFeature C21 H14 1
13H-Dibenzo[a,g]fluorene +3.063 13H-Dibenzo[a,g]fluorene [ C21 H14, overall=68.95, db=68.95, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ] 207-83-0 13H-Dibenzo[a,g]fluorene +3.063 + 283.1366 3.063 68.95 C19391 (284.1438, 14310.14)(285.1433, 4249.3) FindByMolecularFeature C21 H14 1
13H-Dibenzo[a,g]fluorene -5.178 13H-Dibenzo[a,g]fluorene [ C21 H14, overall=66.06, db=66.06, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ] 207-83-0 13H-Dibenzo[a,g]fluorene -5.178 - 266.1121 5.178 66.06 C19391 (265.1049, 4234.83)(266.1077, 905.37) FindByMolecularFeature C21 H14 1
13-Hydroxypergolide glucuronide 13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=65.69, db=65.69, CAS ID=, METLIN ID=1794 ] 13-Hydroxypergolide glucuronide + 506.2101 7.474 65.69 (507.2174, 5751.67)(508.2199, 1757.11) FindByMolecularFeature C25 H34 N2 O7 S 1
13-Hydroxypergolide glucuronide -7.254 13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=63.74, db=63.74, CAS ID=, METLIN ID=1794 ] 13-Hydroxypergolide glucuronide -7.254 - 506.2073 7.254 63.74 (505.2, 2520.32)(506.2025, 796.65) FindByMolecularFeature C25 H34 N2 O7 S 1
13-Hydroxypergolide glucuronide -7.338 13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=89.78, db=89.78, CAS ID=, METLIN ID=1794 ] 13-Hydroxypergolide glucuronide -7.338 - 506.2066 7.338 89.78 (505.1993, 9928.72)(506.2026, 2735.83)(507.2031, 1064.5) FindByMolecularFeature C25 H34 N2 O7 S 1
13-Hydroxypergolide glucuronide -7.461 13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=93.73, db=93.73, CAS ID=, METLIN ID=1794 ] 13-Hydroxypergolide glucuronide -7.461 - 506.2071 7.461 93.73 (505.1998, 20531.59)(506.2035, 6202.4)(507.2027, 2142.37) FindByMolecularFeature C25 H34 N2 O7 S 1
13-tetradecen-2,4-diyn-1-ol +1.202 13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=45.08, db=45.08, Lipid ID=LMFA05000016, METLIN ID=36473 ] 13-tetradecen-2,4-diyn-1-ol +1.202 + 102.0753 1.202 45.08 (125.0644, 1293.56)(227.1399, 2234.98) FindByMolecularFeature C14 H20 O 1 LMFA05000016
13-tetradecen-2,4-diyn-1-ol +2.271 13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=81.40, db=81.40, Lipid ID=LMFA05000016, METLIN ID=36473 ] 13-tetradecen-2,4-diyn-1-ol +2.271 + 226.1326 2.271 81.4 (227.1399, 9665.63)(228.1422, 1588.85) FindByMolecularFeature C14 H20 O 1 LMFA05000016
14(Z)-Eicosenoic Acid 14(Z)-Eicosenoic Acid [ C20 H38 O2, overall=83.65, db=83.65, METLIN ID=34768 ] 14(Z)-Eicosenoic Acid + 327.3136 9.649 83.65 (328.3209, 9446.96)(329.3247, 2341.97) FindByMolecularFeature C20 H38 O2 1
14,14,14-Trifluoro-11Z-tetradecenyl acetate 14,14,14-Trifluoro-11Z-tetradecenyl acetate [ C16 H27 F3 O2, overall=51.96, db=51.96, Lipid ID=LMFA05000376, METLIN ID=46327 ] 14,14,14-Trifluoro-11Z-tetradecenyl acetate + 330.179 3.473 51.96 (331.1863, 4520.91)(332.1863, 2002.06) FindByMolecularFeature C16 H27 F3 O2 1 LMFA05000376
140.9522@0.839 140.9522@0.839 + 140.9522 0.839 (141.9594, 13476.24)(142.9614, 1173.57)(143.9596, 1040.29) FindByMolecularFeature 1
141.0827@1.399 141.0827@1.399 + 141.0827 1.399 (142.0895, 3986.86)(283.1735, 2985.4) FindByMolecularFeature 1
1438.731@8.337 1438.731@8.337 - 1438.731 8.337 (1437.7238, 2805.88)(1438.7242, 2186.36)(1439.7266, 1430.28)(1440.724, 782.3) FindByMolecularFeature 1
1442.5894@3.822 1442.5894@3.822 - 1442.5894 3.822 (1441.582, 1488.47)(1442.5853, 1086.54) FindByMolecularFeature 1
1460.7136@8.337 1460.7136@8.337 - 1460.7136 8.337 (1459.7064, 2527.63)(1460.7081, 2302.66)(1461.7062, 1299.79)(1462.706, 553.98) FindByMolecularFeature 1
1471.1877@13.723 1471.1877@13.723 - 1471.1877 13.723 (1470.1805, 3715.21)(1471.1831, 2342.05)(1472.185, 1313.93) FindByMolecularFeature 1
15(R)-17-phenyl trinor PGF2? isopropyl ester +8.216 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=51.84, db=51.84, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester +8.216 + 430.2694 8.216 51.84 (453.2628, 1363.2)(431.2762, 9221.58)(432.2802, 3699.14) FindByMolecularFeature C26 H38 O5 1
150.0856@2.695 150.0856@2.695 + 150.0856 2.695 (173.0746, 9892.31)(151.0931, 8477.72)(168.1196, 3728.13) FindByMolecularFeature 1
155.8878@0.896 155.8878@0.896 - 155.8878 0.896 (356.7718, 1072.42)(154.8807, 5887.24) FindByMolecularFeature 1
15-HETE-G -8.337 15-HETE-G [ C23 H38 O5, overall=36.70, db=36.70, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G -8.337 - 394.2697 8.337 36.7 (393.2625, 2082.29)(439.2671, 656.94) FindByMolecularFeature C23 H38 O5 1 LMGL01010030
15-HETE-GABA 15-HETE-GABA [ C24 H39 N O4, overall=80.04, db=80.04, Lipid ID=LMFA08020148, METLIN ID=75529 ] 15-HETE-GABA + 422.3146 8.975 80.04 (423.3219, 9291.91)(424.3245, 2798.77) FindByMolecularFeature C24 H39 N O4 1 LMFA08020148
15-hydroxy stearic acid -12.066 15-hydroxy stearic acid [ C18 H36 O3, overall=81.25, db=81.25, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.066 - 300.2653 12.066 81.25 (299.258, 4939.17)(300.2615, 1018.74) FindByMolecularFeature C18 H36 O3 1 LMFA01050067
15-hydroxy stearic acid -12.818 15-hydroxy stearic acid [ C18 H36 O3, overall=58.08, db=58.08, Lipid ID=LMFA01050067, METLIN ID=35445 ] 15-hydroxy stearic acid -12.818 - 300.2654 12.818 58.08 (299.2581, 2178.48)(300.262, 870.11) FindByMolecularFeature C18 H36 O3 1 LMFA01050067
15-octadecene-9,11,13-triynoic acid 15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=41.69, db=41.69, METLIN ID=35213 ] 15-octadecene-9,11,13-triynoic acid + 230.1313 3.185 41.69 (253.1211, 5299.41)(231.1366, 2319.7) FindByMolecularFeature C15 H18 O2 1
15-octadecene-9,11,13-triynoic acid +3.513 15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=22.40, db=22.40, METLIN ID=35213 ] 15-octadecene-9,11,13-triynoic acid +3.513 + 230.1284 3.513 22.4 (253.1203, 2005.01)(231.1351, 9258.77) FindByMolecularFeature C15 H18 O2 1
15-Oxo-5?-cholan-24-oic Acid +8.268 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=99.56, db=99.56, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid +8.268 + 374.282 8.268 99.56 (357.2789, 27792.28)(358.2823, 7847.26)(375.2898, 3103.52)(392.3157, 44206.23)(393.319, 11803.52)(394.3227, 2172.85) FindByMolecularFeature C24 H38 O3 1
15-oxo-hexadecanoic acid 15-oxo-hexadecanoic acid [ C16 H30 O3, overall=73.73, db=73.73, Lipid ID=LMFA01060105, METLIN ID=74743 ] 15-oxo-hexadecanoic acid - 270.2188 11.55 73.73 (269.2115, 4297.05)(270.2149, 1085.35) FindByMolecularFeature C16 H30 O3 1 LMFA01060105
15-oxo-hexadecanoic acid -12.419 15-oxo-hexadecanoic acid [ C16 H30 O3, overall=58.68, db=58.68, Lipid ID=LMFA01060105, METLIN ID=74743 ] 15-oxo-hexadecanoic acid -12.419 - 270.2183 12.419 58.68 (269.211, 2600.17)(270.2147, 870.76) FindByMolecularFeature C16 H30 O3 1 LMFA01060105
15-oxo-LXA4 15-oxo-LXA4 [ C20 H30 O5, overall=72.16, db=72.16, Lipid ID=LMFA03040009, METLIN ID=74991 ] 15-oxo-LXA4 + 372.1893 4.328 72.16 (373.1966, 15439.81)(374.2023, 2959.8) FindByMolecularFeature C20 H30 O5 1 LMFA03040009
15R-PGA2 methyl ester, 15-acetate 15R-PGA2 methyl ester, 15-acetate [ C23 H34 O5, overall=58.73, db=58.73, Lipid ID=LMFA03010202, METLIN ID=45957 ] 15R-PGA2 methyl ester, 15-acetate - 436.2447 6.553 58.73 (435.2375, 2442.3)(436.2408, 1046.44) FindByMolecularFeature C23 H34 O5 1 LMFA03010202
16,17-epoxy-DHA 16,17-epoxy-DHA [ C22 H30 O3, overall=47.19, db=47.19, Lipid ID=LMFA04000014, METLIN ID=36438 ] 16,17-epoxy-DHA + 320.2356 14.106 47.19 (343.2264, 1566.89)(663.4558, 1301.65) FindByMolecularFeature C22 H30 O3 1 LMFA04000014
161.8493@1.141 161.8493@1.141 - 161.8493 1.141 (160.842, 25452.67)(161.8423, 963.89)(162.839, 23315.86)(163.8393, 791.51) FindByMolecularFeature 1
163.8463@0.926 163.8463@0.926 - 163.8463 0.926 (162.839, 214453.64)(163.8391, 6847.34)(164.836, 72357.77)(165.8363, 1607.99) FindByMolecularFeature 1
1633.0988@10.597 1633.0988@10.597 - 1633.0988 10.597 (1632.0914, 2381.25)(1633.0955, 2022.41) FindByMolecularFeature 1
1636.1179@10.587 1636.1179@10.587 - 1636.1179 10.587 (1635.1106, 10693.63)(1636.1132, 5851.96)(1637.1168, 2609.12)(1638.1176, 458.52) FindByMolecularFeature 1
167.0975@1.629 167.0975@1.629 + 167.0975 1.629 (168.1048, 10071.03)(169.1008, 3147.76) FindByMolecularFeature 1
169.1137@12.21 169.1137@12.21 + 169.1137 12.21 (170.1209, 6443.4)(171.1326, 1277.49) FindByMolecularFeature 1
1693.0693@10.589 1693.0693@10.589 - 1693.0693 10.589 (1692.0621, 1012.42)(1693.0685, 706.16)(1694.066, 750.04) FindByMolecularFeature 1
1699.094@9.058 1699.094@9.058 - 1699.094 9.058 (1698.0868, 1939.57)(1699.0894, 2083.07) FindByMolecularFeature 1
16alpha,17alpha-Dihydroxyprogesterone acetophenide +6.742 16alpha,17alpha-Dihydroxyprogesterone acetophenide [ C29 H36 O4, overall=56.86, db=56.86, CAS ID=1179-87-9, KEGG ID=C14674, METLIN ID=70251 ] 1179-87-9 16alpha,17alpha-Dihydroxyprogesterone acetophenide +6.742 + 465.2888 6.742 56.86 C14674 (466.2961, 13449.42)(467.3005, 1070.77) FindByMolecularFeature C29 H36 O4 1
16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone [ C21 H24 O4, overall=63.58, db=63.58, CAS ID=337-68-8, KEGG ID=C14637, METLIN ID=70224 ] 337-68-8 16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone + 362.1497 4.181 63.58 C14637 (363.157, 3522.03)(364.1597, 1367.7) FindByMolecularFeature C21 H24 O4 1
16-Feruloyloxypalmitate 16-Feruloyloxypalmitate [ C26 H40 O6, overall=55.55, db=55.55, KEGG ID=C18217, METLIN ID=72077 ] 16-Feruloyloxypalmitate + 448.2825 14.069 55.55 C18217 (471.2704, 1982.05)(472.2736, 1141.78)(449.2909, 1507.3) FindByMolecularFeature C26 H40 O6 1
16-phenoxy tetranor PGF2? 16-phenoxy tetranor PGF2? [ C22 H30 O6, overall=58.15, db=58.15, CAS ID=51705-19-2, METLIN ID=45692 ] 51705-19-2 16-phenoxy tetranor PGF2? + 390.2027 6.313 58.15 (391.21, 5023.32)(392.2177, 1859.89) FindByMolecularFeature C22 H30 O6 1
17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate) 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate) [ C25 H32 O8, overall=72.14, db=72.14, KEGG ID=C15429, METLIN ID=70898 ] 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate) + 482.1907 3.458 72.14 C15429 (483.198, 14715.24)(484.2038, 3049.23) FindByMolecularFeature C25 H32 O8 1
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione +11.499 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione [ C21 H27 F O4, overall=68.98, db=68.98, 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 +11.499 + 384.1715 11.499 68.98 C15309 (385.1788, 5361.1)(386.1863, 1455.48) FindByMolecularFeature C21 H27 F O4 1
171.1108@7.169 171.1108@7.169 + 171.1108 7.169 (172.1181, 4344.32)(173.1184, 1920.67) FindByMolecularFeature 1
177.0357@1.656 177.0357@1.656 - 177.0357 1.656 (176.0284, 5605.59)(177.0294, 2045.27) FindByMolecularFeature 1
179.8876@1.094 179.8876@1.094 - 179.8876 1.094 (178.8803, 28263.22)(179.8823, 1208.74)(180.878, 14917.95)(181.8781, 873.49)(182.875, 1315.69) FindByMolecularFeature 1
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one [ C18 H28 O3, overall=85.33, db=85.33, KEGG ID=C14911, METLIN ID=70413 ] 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one + 292.204 7.634 85.33 C14911 (293.2113, 12523.28)(294.2146, 2634.73) FindByMolecularFeature C18 H28 O3 1
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate [ C23 H34 O3, overall=56.85, db=56.85, KEGG ID=C15374, METLIN ID=70846 ] 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate + 380.2343 5.99 56.85 C15374 (381.2415, 4193.31)(382.2467, 1513.81) FindByMolecularFeature C23 H34 O3 1
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate +10.393 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate [ C23 H34 O3, overall=41.51, db=41.51, KEGG ID=C15374, METLIN ID=70846 ] 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate +10.393 + 358.2525 10.393 41.51 C15374 (381.2415, 2720.61)(376.2867, 2053.13) FindByMolecularFeature C23 H34 O3 1
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol +7.36 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol [ C22 H32 N2 O, overall=70.82, db=70.82, KEGG ID=C15197, METLIN ID=70685 ] 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol +7.36 + 362.2323 7.36 70.82 C15197 (363.2396, 5594.0)(364.2415, 1724.49) FindByMolecularFeature C22 H32 N2 O 1
17-Epiestriol 17-Epiestriol [ C18 H24 O3, overall=45.53, db=45.53, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol + 288.1706 3.268 45.53 (311.161, 2337.87)(289.1755, 1553.95) FindByMolecularFeature C18 H24 O3 1 HMDB00356 LMST02010049
17-Epiestriol +3.407 17-Epiestriol [ C18 H24 O3, overall=67.43, db=67.43, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +3.407 + 310.1533 3.407 67.43 (311.1605, 6082.12)(312.1611, 1358.1) FindByMolecularFeature C18 H24 O3 1 HMDB00356 LMST02010049
17-Epiestriol +4.309 17-Epiestriol [ C18 H24 O3, overall=72.71, db=72.71, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +4.309 + 310.1546 4.309 72.71 (311.1619, 5417.75)(312.1674, 1404.35) FindByMolecularFeature C18 H24 O3 1 HMDB00356 LMST02010049
17-Epiestriol +4.471 17-Epiestriol [ C18 H24 O3, overall=20.46, db=20.46, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +4.471 + 288.1693 4.471 20.46 (311.1585, 2637.22)(289.1765, 4783.82) FindByMolecularFeature C18 H24 O3 1 HMDB00356 LMST02010049
17-Epiestriol +4.642 17-Epiestriol [ C18 H24 O3, overall=56.80, db=56.80, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +4.642 + 310.1532 4.642 56.8 (311.1605, 5794.0)(312.1658, 2155.81) FindByMolecularFeature C18 H24 O3 1 HMDB00356 LMST02010049
17-hydroxyandrostane-3-glucuronide +5.125 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=79.17, db=79.17, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide +5.125 + 506.2491 5.125 79.17 (507.2564, 18842.67)(508.2597, 5488.84) FindByMolecularFeature C25 H40 O9 1 LMST05010036
17-hydroxyandrostane-3-glucuronide +5.203 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=80.11, db=80.11, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide +5.203 + 506.2491 5.203 80.11 (507.2563, 20487.73)(508.2596, 5606.91) FindByMolecularFeature C25 H40 O9 1 LMST05010036
17-hydroxyandrostane-3-glucuronide +6.139 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=47.27, db=47.27, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide +6.139 + 468.272 6.139 47.27 C03033 (451.2687, 1311.64)(469.2792, 1719.38) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-hydroxyandrostane-3-glucuronide +6.333 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=74.01, db=74.01, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide +6.333 + 484.267 6.333 74.01 (507.2561, 5783.34)(508.2602, 1936.48)(502.3009, 10917.13)(503.3046, 3709.3) FindByMolecularFeature C25 H40 O9 1 LMST05010036
17-hydroxyandrostane-3-glucuronide +6.63 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=98.97, db=98.97, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide +6.63 + 490.2543 6.63 98.97 C03033 (491.2616, 62134.84)(492.2649, 17444.24)(493.2688, 4263.93) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-hydroxyandrostane-3-glucuronide +7.386 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=44.20, db=44.20, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide +7.386 + 468.2727 7.386 44.2 C03033 (491.2628, 2223.83)(486.3048, 1471.01) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-hydroxyandrostane-3-glucuronide -6.168 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=76.88, db=76.88, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide -6.168 - 484.2659 6.168 76.88 (483.2587, 3385.01)(484.2619, 883.34) FindByMolecularFeature C25 H40 O9 1 LMST05010036
17-hydroxyandrostane-3-glucuronide -6.316 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=92.50, db=92.50, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide -6.316 - 484.2654 6.316 92.5 (483.2581, 14778.4)(484.2616, 4273.91)(485.2637, 967.0) FindByMolecularFeature C25 H40 O9 1 LMST05010036
17-hydroxyandrostane-3-glucuronide -6.401 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=89.59, db=89.59, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -6.401 - 468.2706 6.401 89.59 C03033 (467.2633, 11119.77)(468.2664, 2848.03)(469.2718, 884.09) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-hydroxyandrostane-3-glucuronide -6.611 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=91.01, db=91.01, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -6.611 - 468.2705 6.611 91.01 C03033 (467.2624, 1067.51)(513.2688, 11063.21)(514.2721, 3476.42)(515.2743, 968.32) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-hydroxyandrostane-3-glucuronide -6.629 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=41.58, db=41.58, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -6.629 - 514.276 6.629 41.58 C03033 (513.2688, 8029.76)(514.2682, 3460.18) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-hydroxyandrostane-3-glucuronide -7.07 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=47.18, db=47.18, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -7.07 - 468.2709 7.07 47.18 C03033 (467.2636, 2218.66)(468.265, 1290.04) FindByMolecularFeature C25 H40 O8 1 HMDB10359
17-Methylmorphinan 17-Methylmorphinan [ C17 H23 N, overall=64.43, db=64.43, CAS ID=3882-38-0, KEGG ID=C11788, METLIN ID=69219 ] 3882-38-0 17-Methylmorphinan + 263.1628 1.618 64.43 C11788 (264.1701, 4889.56)(265.1727, 1128.28) FindByMolecularFeature C17 H23 N 1
17-phenoxy trinor PGF2? ethyl amide 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=63.78, db=63.78, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide - 431.2655 9.234 63.78 (430.2623, 1593.02)(476.2631, 6399.44)(477.265, 1943.81) FindByMolecularFeature C25 H37 N O5 1
17-phenoxy trinor PGF2? ethyl amide +6.546 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=42.09, db=42.09, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide +6.546 + 431.2684 6.546 42.09 (454.2566, 1645.54)(432.276, 2747.34) FindByMolecularFeature C25 H37 N O5 1
17-phenoxy trinor PGF2? ethyl amide -10.394 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=50.11, db=50.11, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide -10.394 - 477.2699 10.394 50.11 (476.2626, 2232.19)(477.2641, 811.5) FindByMolecularFeature C25 H37 N O5 1
17-phenoxy trinor Prostaglandin F2? isopropyl ester 17-phenoxy trinor Prostaglandin F2? isopropyl ester [ C26 H38 O6, overall=79.57, db=79.57, METLIN ID=45293 ] 17-phenoxy trinor Prostaglandin F2? isopropyl ester + 464.2771 6.849 79.57 (447.2736, 9710.94)(448.2773, 2919.84)(465.2853, 2928.79)(466.2887, 1308.91) FindByMolecularFeature C26 H38 O6 1
17-phenyl trinor PGF2? diethyl amide 17-phenyl trinor PGF2? diethyl amide [ C27 H41 N O4, overall=67.41, db=67.41, METLIN ID=45717 ] 17-phenyl trinor PGF2? diethyl amide + 443.3024 7.011 67.41 (444.3097, 4423.6)(445.3119, 1661.42) FindByMolecularFeature C27 H41 N O4 1
17-Propyl-5alpha-androst-2-en-17beta-ol 17-Propyl-5alpha-androst-2-en-17beta-ol [ C22 H36 O, overall=80.04, db=80.04, KEGG ID=C14933, METLIN ID=70435 ] 17-Propyl-5alpha-androst-2-en-17beta-ol + 338.2575 7.296 80.04 C14933 (339.2648, 5408.61)(340.2676, 1364.0) FindByMolecularFeature C22 H36 O 1
17-trifluoromethylphenyl trinor PGF2? 17-trifluoromethylphenyl trinor PGF2? [ C24 H31 F3 O5, overall=67.90, db=67.90, CAS ID=221246-34-0, METLIN ID=45726 ] 221246-34-0 17-trifluoromethylphenyl trinor PGF2? - 502.2186 7.581 67.9 (501.2113, 2416.03)(502.2139, 919.31) FindByMolecularFeature C24 H31 F3 O5 1
17-trifluoromethylphenyl trinor PGF2? -7.58 17-trifluoromethylphenyl trinor PGF2? [ C24 H31 F3 O5, overall=78.24, db=78.24, CAS ID=221246-34-0, METLIN ID=45726 ] 221246-34-0 17-trifluoromethylphenyl trinor PGF2? -7.58 - 456.2131 7.58 78.24 (455.2055, 1465.32)(501.2113, 13524.74)(502.2149, 4012.65) FindByMolecularFeature C24 H31 F3 O5 1
17-trifluoromethylphenyl trinor PGF2? -8.227 17-trifluoromethylphenyl trinor PGF2? [ C24 H31 F3 O5, overall=97.43, db=97.43, CAS ID=221246-34-0, METLIN ID=45726 ] 221246-34-0 17-trifluoromethylphenyl trinor PGF2? -8.227 - 456.2133 8.227 97.43 (455.2064, 1636.5)(515.2271, 41881.31)(516.2307, 12819.98)(517.2329, 2670.98)(518.2357, 263.91) FindByMolecularFeature C24 H31 F3 O5 1
17-trifluoromethylphenyl-13,14-dihydro trinor PGF2? 17-trifluoromethylphenyl-13,14-dihydro trinor PGF2? [ C24 H33 F3 O5, overall=64.07, db=64.07, METLIN ID=45727 ] 17-trifluoromethylphenyl-13,14-dihydro trinor PGF2? - 504.234 7.797 64.07 (503.2268, 3178.53)(504.231, 1295.45) FindByMolecularFeature C24 H33 F3 O5 1
17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1? 17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1? [ C24 H35 F3 O5, overall=74.41, db=74.41, METLIN ID=45619 ] 17-trifluoromethylphenyl-13,14-dihydro trinor Prostaglandin F1? - 460.2449 8.081 74.41 (459.2376, 6347.34)(460.24, 2008.1) FindByMolecularFeature C24 H35 F3 O5 1
183.1367@3.458 183.1367@3.458 + 183.1367 3.458 (184.144, 4212.65)(185.1443, 1668.36) FindByMolecularFeature 1
184.8556@1.091 184.8556@1.091 - 184.8556 1.091 (183.8483, 58467.45)(184.8491, 2507.96)(185.8452, 41114.69)(186.8465, 1741.47)(187.8426, 7712.27) FindByMolecularFeature 1
18-hydroxy-9R,10S-epoxy-stearic acid +10.579 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=82.15, db=82.15, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +10.579 + 331.2726 10.579 82.15 (332.2799, 12347.23)(333.283, 2926.73) FindByMolecularFeature C18 H34 O4 1 LMFA02000003
18-hydroxy-9R,10S-epoxy-stearic acid +13.44 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=47.61, db=47.61, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +13.44 + 349.2832 13.44 47.61 (332.2795, 2524.53)(350.2914, 1782.59) FindByMolecularFeature C18 H34 O4 1 LMFA02000003
18-hydroxy-9S,10R-epoxy-stearic acid +10.572 18-hydroxy-9S,10R-epoxy-stearic acid [ C18 H34 O4, overall=82.73, db=82.73, Lipid ID=LMFA02000004, METLIN ID=36011 ] 18-hydroxy-9S,10R-epoxy-stearic acid +10.572 + 336.2278 10.572 82.73 (337.2351, 19333.6)(338.2388, 4457.94) FindByMolecularFeature C18 H34 O4 1 LMFA02000004
18-Oxocortisol 18-Oxocortisol [ C21 H28 O6, overall=79.37, db=79.37, CAS ID=2410-60-8, METLIN ID=5321, HMP ID=HMDB00332 ] 2410-60-8 18-Oxocortisol + 398.1716 3.833 79.37 (399.1788, 9694.11)(400.1831, 2188.15) FindByMolecularFeature C21 H28 O6 1 HMDB00332
18-oxo-Resolvin E1 +6.21 18-oxo-Resolvin E1 [ C20 H28 O5, overall=77.49, db=77.49, Lipid ID=LMFA03070044, METLIN ID=75044 ] 18-oxo-Resolvin E1 +6.21 + 348.194 6.21 77.49 (371.1832, 3566.29)(349.201, 6795.86)(350.2049, 1894.51)(366.2286, 2953.25) FindByMolecularFeature C20 H28 O5 1 LMFA03070044
18-oxo-Resolvin E1 -6.181 18-oxo-Resolvin E1 [ C20 H28 O5, overall=80.08, db=80.08, Lipid ID=LMFA03070044, METLIN ID=75044 ] 18-oxo-Resolvin E1 -6.181 - 348.1926 6.181 80.08 (347.1853, 4171.08)(348.1892, 998.13) FindByMolecularFeature C20 H28 O5 1 LMFA03070044
18-oxo-Resolvin E1 -8.888 18-oxo-Resolvin E1 [ C20 H28 O5, overall=70.91, db=70.91, Lipid ID=LMFA03070044, METLIN ID=75044 ] 18-oxo-Resolvin E1 -8.888 - 348.193 8.888 70.91 (347.1857, 2763.64)(348.1907, 833.39) FindByMolecularFeature C20 H28 O5 1 LMFA03070044
198.1114@3.015 198.1114@3.015 + 198.1114 3.015 (199.1186, 4905.37)(200.127, 1823.19) FindByMolecularFeature 1
198.815@0.941 198.815@0.941 - 198.815 0.941 (197.8078, 37300.72)(198.8087, 1110.01)(199.8047, 18325.74) FindByMolecularFeature 1
19-hydroxy-PGA2 19-hydroxy-PGA2 [ C20 H30 O5, overall=58.41, db=58.41, Lipid ID=LMFA03010130, METLIN ID=36182 ] 19-hydroxy-PGA2 + 350.2098 6.13 58.41 (333.2054, 2382.53)(373.1998, 5754.17)(374.2035, 2204.03)(351.2167, 4953.24)(352.2206, 1930.28) FindByMolecularFeature C20 H30 O5 1 LMFA03010130
19-hydroxy-PGA2 +6.978 19-hydroxy-PGA2 [ C20 H30 O5, overall=41.65, db=41.65, Lipid ID=LMFA03010130, METLIN ID=36182 ] 19-hydroxy-PGA2 +6.978 + 350.209 6.978 41.65 (373.1996, 2653.34)(368.2417, 2803.51) FindByMolecularFeature C20 H30 O5 1 LMFA03010130
19-hydroxy-PGA2 +7.509 19-hydroxy-PGA2 [ C20 H30 O5, overall=66.90, db=66.90, Lipid ID=LMFA03010130, METLIN ID=36182 ] 19-hydroxy-PGA2 +7.509 + 350.2097 7.509 66.9 (373.1996, 2855.57)(351.2167, 5761.44)(352.2208, 1977.35) FindByMolecularFeature C20 H30 O5 1 LMFA03010130
19-hydroxy-Resolvin E1 +3.402 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=70.94, db=70.94, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 +3.402 + 388.1866 3.402 70.94 (389.1938, 12434.91)(390.1953, 3709.22) FindByMolecularFeature C20 H30 O6 1 LMFA03070045
19-Oxo-9-cis-retinoic acid 19-Oxo-9-cis-retinoic acid [ C20 H26 O3, overall=51.09, db=51.09, Lipid ID=LMPR01090031, METLIN ID=41522 ] 19-Oxo-9-cis-retinoic acid + 314.1908 5.18 51.09 (337.1801, 7495.26)(338.186, 1967.99)(332.2246, 6527.99)(333.2201, 1469.19) FindByMolecularFeature C20 H26 O3 1 LMPR01090031
1'-Acetoxyeugenol acetate 1'-Acetoxyeugenol acetate [ C14 H16 O5, overall=44.20, db=44.20, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ] 53890-24-7 1'-Acetoxyeugenol acetate + 264.1018 4.993 44.2 C10427 (265.108, 1737.88)(282.1373, 1394.16) FindByMolecularFeature C14 H16 O5 1
1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol [ C19 H32 O2 S2, overall=59.80, db=59.80, KEGG ID=C14960, METLIN ID=70459 ] 1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol - 416.2045 3.397 59.8 C14960 (415.1973, 5878.1)(416.2, 1784.97) FindByMolecularFeature C19 H32 O2 S2 1
1-amino-3,3-diethoxypropane 1-amino-3,3-diethoxypropane [ C7 H17 N O2, overall=86.88, db=86.88, METLIN ID=85016 ] 1-amino-3,3-diethoxypropane + 147.1263 1.284 86.88 (148.1336, 38089.2)(149.1369, 3121.5) FindByMolecularFeature C7 H17 N O2 1
1-Aminocyclohexanecarboxylic acid +1.844 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=82.69, db=82.69, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +1.844 + 143.0947 1.844 82.69 (144.102, 11958.84)(145.104, 1295.04) FindByMolecularFeature C7 H13 N O2 1 HMDB02279
1-Aminocyclohexanecarboxylic acid +2.185 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 +2.185 + 143.0947 2.185 87.2 (144.102, 37517.0)(145.1053, 3511.89) FindByMolecularFeature C7 H13 N O2 1 HMDB02279
1-Aminocyclohexanecarboxylic acid +2.262 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.54, db=87.54, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +2.262 + 143.0948 2.262 87.54 (144.1021, 48777.93)(145.105, 3738.23) FindByMolecularFeature C7 H13 N O2 1 HMDB02279
1-Caffeoyl-beta-D-glucose 1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=82.44, db=82.44, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ] 14364-08-0 1-Caffeoyl-beta-D-glucose - 342.0945 1.388 82.44 C10433 (341.0872, 17957.25)(342.0916, 3161.52) FindByMolecularFeature C15 H18 O9 1
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol [ C20 H21 N3 O, overall=42.62, db=42.62, KEGG ID=C11560, METLIN ID=69093 ] 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol + 319.1704 3.291 42.62 C11560 (342.1603, 2018.36)(320.177, 2969.61) FindByMolecularFeature C20 H21 N3 O 1
1-Epideacetylbowdensine +3.503 1-Epideacetylbowdensine [ C19 H23 N O6, overall=51.77, db=51.77, KEGG ID=C12169, METLIN ID=69339 ] 1-Epideacetylbowdensine +3.503 + 361.1536 3.503 51.77 C12169 (362.1608, 4196.02)(363.1659, 1740.65) FindByMolecularFeature C19 H23 N O6 1
1-Epideacetylbowdensine +4.148 1-Epideacetylbowdensine [ C19 H23 N O6, overall=80.07, db=80.07, KEGG ID=C12169, METLIN ID=69339 ] 1-Epideacetylbowdensine +4.148 + 361.1523 4.148 80.07 C12169 (362.1595, 9988.22)(363.1631, 2542.83) FindByMolecularFeature C19 H23 N O6 1
1-Fluorocyclohexadiene-cis,cis-1,2-diol 1-Fluorocyclohexadiene-cis,cis-1,2-diol [ C6 H7 F O2, overall=72.16, db=72.16, KEGG ID=C16484, METLIN ID=71225 ] 1-Fluorocyclohexadiene-cis,cis-1,2-diol + 152.0266 0.842 72.16 C16484 (153.0339, 16606.97)(154.0375, 1307.47) FindByMolecularFeature C6 H7 F O2 1
1-Guanidino-1-deoxy-scyllo-inositol 1-Guanidino-1-deoxy-scyllo-inositol [ C7 H15 N3 O5, overall=44.82, db=44.82, CAS ID=, KEGG ID=C04280, METLIN ID=64555 ] 1-Guanidino-1-deoxy-scyllo-inositol - 267.1097 3.173 44.82 C04280 (266.1024, 2259.6)(267.0974, 721.74) FindByMolecularFeature C7 H15 N3 O5 1
1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- [ C16 H15 F2 N3 O5 S, overall=51.42, db=51.42, CAS ID=127780-16-9, METLIN ID=1700 ] 127780-16-9 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- - 459.0937 1.686 51.42 (458.0865, 2330.68)(459.0896, 684.58) FindByMolecularFeature C16 H15 F2 N3 O5 S 1
1-Hydroxyhexane-1,2,6-tricarboxylate +1.339 1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=46.45, db=46.45, KEGG ID=C16600, METLIN ID=71256 ] 1-Hydroxyhexane-1,2,6-tricarboxylate +1.339 + 234.0744 1.339 46.45 C16600 (257.0634, 2674.35)(252.1083, 3631.1) FindByMolecularFeature C9 H14 O7 1
1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone +5.542 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone [ C16 H17 N O2, overall=64.93, db=64.93, KEGG ID=C14901, METLIN ID=70403 ] 1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone +5.542 + 255.1262 5.542 64.93 C14901 (256.1334, 5651.04)(257.1364, 1824.02) FindByMolecularFeature C16 H17 N O2 1
1-Methylhypoxanthine +2.314 1-Methylhypoxanthine [ C6 H6 N4 O, overall=47.81, db=47.81, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine +2.314 + 150.0543 2.314 47.81 (151.0616, 6129.15)(152.0703, 1231.88) FindByMolecularFeature C6 H6 N4 O 1
1-Methylhypoxanthine +3.451 1-Methylhypoxanthine [ C6 H6 N4 O, overall=65.38, db=65.38, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine +3.451 + 150.0543 3.451 65.38 (151.0615, 13743.36)(152.0696, 1918.65) FindByMolecularFeature C6 H6 N4 O 1
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.238 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide [ C25 H34 N4 O8, overall=78.84, db=78.84, CAS ID=, METLIN ID=3146 ] 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.238 + 518.2383 5.238 78.84 (519.2456, 10941.96)(520.2476, 2943.98) FindByMolecularFeature C25 H34 N4 O8 1
1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.52 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide [ C25 H34 N4 O8, overall=66.00, db=66.00, CAS ID=, METLIN ID=3146 ] 1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-7-(sulfooxy)-, endo- glucuronide +5.52 + 518.2376 5.52 66 (519.2449, 4687.39)(520.2494, 1884.71) FindByMolecularFeature C25 H34 N4 O8 1
1-Methylpyrrolinium 1-Methylpyrrolinium [ C5 H10 N, overall=47.57, db=47.57, CAS ID=, KEGG ID=C06178, METLIN ID=63887 ] 1-Methylpyrrolinium + 83.0736 0.839 47.57 C06178 (84.0807, 2809.13)(101.1078, 2035.03) FindByMolecularFeature C5 H10 N 1
1-Methyluric acid -2.872 1-Methyluric acid [ C6 H6 N4 O3, overall=75.19, db=75.19, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ] 708-79-2 1-Methyluric acid -2.872 - 182.0439 2.872 75.19 C16359 (181.0366, 5652.56)(182.0432, 614.37) FindByMolecularFeature C6 H6 N4 O3 1 HMDB03099
1-Naphthylamine +4.66 1-Naphthylamine [ C10 H9 N, overall=44.93, db=44.93, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ] 134-32-7 1-Naphthylamine +4.66 + 121.09 4.66 44.93 C14790 (144.0801, 2478.82)(139.1226, 2362.83) FindByMolecularFeature C10 H9 N 1
1-Naphthylmethanol glucuronide -4.159 1-Naphthylmethanol glucuronide [ C17 H18 O7, overall=78.64, db=78.64, CAS ID=99473-19-5, METLIN ID=2761 ] 99473-19-5 1-Naphthylmethanol glucuronide -4.159 - 380.1098 4.159 78.64 (379.1025, 4130.1)(380.1055, 914.52) FindByMolecularFeature C17 H18 O7 1
1-NBD-decanoyl-2-decanoyl-sn-Glycerol 1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=61.74, db=61.74, METLIN ID=62997 ] 1-NBD-decanoyl-2-decanoyl-sn-Glycerol + 600.316 6.89 61.74 (601.3233, 7403.09)(602.3271, 2831.69) FindByMolecularFeature C29 H46 N4 O8 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=43.68, db=43.68, KEGG ID=C19784, METLIN ID=73358 ] 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol + 383.1441 1.023 43.68 C19784 (406.1332, 4942.22)(384.1518, 1671.11) FindByMolecularFeature C14 H25 N O11 1
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.1 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, overall=79.11, db=79.11, KEGG ID=C19784, METLIN ID=73358 ] 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol +1.1 + 405.1248 1.1 79.11 C19784 (406.132, 16724.8)(407.1353, 3437.57) FindByMolecularFeature C14 H25 N O11 1
1-O-Feruloyl-?-D-glucose 1-O-Feruloyl-?-D-glucose [ C16 H20 O9, overall=71.46, db=71.46, CAS ID=, KEGG ID=C17759, METLIN ID=64481 ] 1-O-Feruloyl-?-D-glucose - 416.1307 3.345 71.46 C17759 (415.1234, 3303.39)(416.1266, 857.98) FindByMolecularFeature C16 H20 O9 1
1-Oleoyl Lysophosphatidic Acid 1-Oleoyl Lysophosphatidic Acid [ C21 H41 O7 P, overall=62.85, db=62.85, CAS ID=22556-62-3, METLIN ID=5432, HMP ID=HMDB00443 ] 22556-62-3 1-Oleoyl Lysophosphatidic Acid + 458.2411 5.536 62.85 (459.2484, 5626.0)(460.2516, 2271.16) FindByMolecularFeature C21 H41 O7 P 1 HMDB00443
1-O-Methyl-myo-inositol -1.215 1-O-Methyl-myo-inositol [ C7 H14 O6, overall=47.28, db=47.28, CAS ID=, KEGG ID=C03659, METLIN ID=63285 ] 1-O-Methyl-myo-inositol -1.215 - 194.0787 1.215 47.28 C03659 (193.0715, 4340.44)(175.0604, 595.95) FindByMolecularFeature C7 H14 O6 1
1-Phenyl-5-heptene-1,3-diyne 1-Phenyl-5-heptene-1,3-diyne [ C13 H10, overall=47.59, db=47.59, CAS ID=13678-98-3, KEGG ID=C08457, METLIN ID=66991 ] 13678-98-3 1-Phenyl-5-heptene-1,3-diyne + 149.0523 1.406 47.59 C08457 (167.0856, 5439.13)(316.1391, 5355.31)(317.1369, 1991.71) FindByMolecularFeature C13 H10 1
1-Phenylbiguanide 1-Phenylbiguanide [ C8 H11 N5, overall=41.32, db=41.32, CAS ID=102-02-3, METLIN ID=44226 ] 102-02-3 1-Phenylbiguanide + 177.1033 3.871 41.32 (200.0927, 15062.15)(201.1003, 2516.54)(178.1075, 1385.46) FindByMolecularFeature C8 H11 N5 1
1-tert-Butoxy-2-propanol 1-tert-Butoxy-2-propanol [ C7 H16 O2, overall=76.34, db=76.34, CAS ID=57018-52-7, KEGG ID=C19356, METLIN ID=73061 ] 57018-52-7 1-tert-Butoxy-2-propanol + 154.0975 5.157 76.34 C19356 (137.0941, 7343.52)(155.1047, 37937.1)(156.1079, 5300.01) FindByMolecularFeature C7 H16 O2 1
1-Tridecene-3,5,7,9,11-pentayne +6.287 1-Tridecene-3,5,7,9,11-pentayne [ C13 H6, overall=60.07, db=60.07, CAS ID=2060-59-5, KEGG ID=C08464, METLIN ID=66997 ] 2060-59-5 1-Tridecene-3,5,7,9,11-pentayne +6.287 + 179.0744 6.287 60.07 C08464 (180.0817, 3551.82)(181.0878, 746.59) FindByMolecularFeature C13 H6 1
2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) 2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) [ C19 H23 N O5, overall=83.32, db=83.32, CAS ID=, METLIN ID=44361 ] 2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) + 362.1846 4.876 83.32 (363.1919, 14904.95)(364.1945, 3239.89)(365.2018, 1421.18) FindByMolecularFeature C19 H23 N O5 1
2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +4.389 2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) [ C19 H23 N O5, overall=57.16, db=57.16, CAS ID=, METLIN ID=44361 ] 2- (2,6-Dimethoxyphenoxyethyl)Aminomethyl-1,4-Benzodioxane (WB 4101) +4.389 + 362.1843 4.389 57.16 (363.1916, 4066.5)(364.193, 1770.29) FindByMolecularFeature C19 H23 N O5 1
2(3H)-Furanone +1.625 2(3H)-Furanone [ C4 H4 O2, overall=21.30, db=21.30, CAS ID=20825-71-2, KEGG ID=C17602, METLIN ID=71807 ] 20825-71-2 2(3H)-Furanone +1.625 + 84.0219 1.625 21.3 C17602 (85.0286, 3969.93)(186.0783, 8902.83) FindByMolecularFeature C4 H4 O2 1
2-(Acetamidomethylene)succinate 2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=31.01, db=31.01, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ] 2-(Acetamidomethylene)succinate - 187.0465 0.937 31.01 C01215 (186.0388, 2170.42)(232.0461, 1085.46) FindByMolecularFeature C7 H9 N O5 1
2-(Acetamidomethylene)succinate +1.835 2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=40.23, db=40.23, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ] 2-(Acetamidomethylene)succinate +1.835 + 187.0492 1.835 40.23 C01215 (210.038, 4845.33)(188.0566, 11467.38) FindByMolecularFeature C7 H9 N O5 1
2-(beta-D-Glucosyl)-sn-glycerol 2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=47.27, db=47.27, KEGG ID=C11546, METLIN ID=69092 ] 2-(beta-D-Glucosyl)-sn-glycerol - 254.0998 1.152 47.27 C11546 (253.0926, 2750.35)(299.0975, 720.36) FindByMolecularFeature C9 H18 O8 1
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine [ C8 H16 N3 O8 P, overall=51.95, db=51.95, CAS ID=6157-85-3, KEGG ID=C04640, METLIN ID=3442, HMP ID=HMDB06211 ] 6157-85-3 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine + 330.0945 1.623 51.95 C04640 (331.1017, 7853.2)(332.1117, 1589.94) FindByMolecularFeature C8 H16 N3 O8 P 1 HMDB06211
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile [ C16 H12 Cl N O, overall=55.21, db=55.21, KEGG ID=C14936, METLIN ID=70438 ] 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile - 329.0823 5.716 55.21 C14936 (328.075, 6638.33)(329.0798, 1350.12) FindByMolecularFeature C16 H12 Cl N O 1
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol [ C12 H3 Cl7 O, overall=43.82, db=43.82, KEGG ID=C15213, METLIN ID=70700 ] 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol + 407.8003 0.894 43.82 C15213 (838.5956, 4793.08)(408.8064, 7461.57) FindByMolecularFeature C12 H3 Cl7 O 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.229 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=73.65, db=73.65, KEGG ID=C15061, METLIN ID=70555 ] 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +6.229 + 422.245 6.229 73.65 C15061 (445.235, 4768.4)(446.2396, 1702.52)(440.278, 3590.22) FindByMolecularFeature C27 H34 O4 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.479 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=60.75, db=60.75, KEGG ID=C15061, METLIN ID=70555 ] 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.479 + 444.2274 7.479 60.75 C15061 (445.2347, 4608.05)(446.2431, 1736.9) FindByMolecularFeature C27 H34 O4 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.803 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=69.05, db=69.05, KEGG ID=C15061, METLIN ID=70555 ] 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +7.803 + 444.2284 7.803 69.05 C15061 (445.2356, 6386.85)(446.2398, 2457.81) FindByMolecularFeature C27 H34 O4 1
2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +8.414 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate [ C27 H34 O4, overall=74.32, db=74.32, KEGG ID=C15061, METLIN ID=70555 ] 2,2-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate +8.414 + 422.2457 8.414 74.32 C15061 (445.2361, 5488.88)(446.2395, 1860.93)(867.4721, 2350.7) FindByMolecularFeature C27 H34 O4 1
2,2-Dimethyl Succinic acid +3.216 2,2-Dimethyl Succinic acid [ C6 H10 O4, overall=38.87, db=38.87, Lipid ID=LMFA01170080, CAS ID=597-43-3, METLIN ID=6473, HMP ID=HMDB02074 ] 597-43-3 2,2-Dimethyl Succinic acid +3.216 + 146.0593 3.216 38.87 (169.0484, 3434.56)(147.0653, 2507.55)(164.0948, 2233.55) FindByMolecularFeature C6 H10 O4 1 HMDB02074 LMFA01170080
2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.515 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate [ C27 H26 O5, overall=79.63, db=79.63, KEGG ID=C15027, METLIN ID=70521 ] 2,2-Dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate +10.515 + 452.1605 10.515 79.63 C15027 (453.1678, 3969.05)(454.1715, 1193.59) FindByMolecularFeature C27 H26 O5 1
2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate +4.498 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate [ C23 H24 O5, overall=39.42, db=39.42, KEGG ID=C15050, METLIN ID=70544 ] 2,2-Dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate +4.498 + 380.1609 4.498 39.42 C15050 (403.1498, 2169.04)(381.1691, 1568.8) FindByMolecularFeature C23 H24 O5 1
2,3,3-Triphenylacrylonitrile 2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=70.80, db=70.80, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ] 6304-33-2 2,3,3-Triphenylacrylonitrile + 298.1469 3.057 70.8 C14599 (299.1542, 99275.59)(300.1569, 15345.55)(301.1517, 7739.18) FindByMolecularFeature C21 H15 N 1
2,3,3-Triphenylacrylonitrile +3.239 2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=79.13, db=79.13, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ] 6304-33-2 2,3,3-Triphenylacrylonitrile +3.239 + 298.1471 3.239 79.13 C14599 (299.1544, 5123424.5)(300.1574, 785305.0)(301.1536, 262684.9)(302.1545, 36153.05)(303.1568, 6313.28) FindByMolecularFeature C21 H15 N 1
2,3,3-Triphenylacrylonitrile +3.664 2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=44.29, db=44.29, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ] 6304-33-2 2,3,3-Triphenylacrylonitrile +3.664 + 281.1178 3.664 44.29 C14599 (282.1251, 5861.5)(283.1317, 2876.97)(299.1513, 2073.76) FindByMolecularFeature C21 H15 N 1
2,3,3-Triphenylacrylonitrile +5.05 2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=76.81, db=76.81, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ] 6304-33-2 2,3,3-Triphenylacrylonitrile +5.05 + 298.147 5.05 76.81 C14599 (299.1542, 46923.6)(300.157, 8390.53)(301.154, 3713.95) FindByMolecularFeature C21 H15 N 1
2,3,5-Trimethacarb +0.756 2,3,5-Trimethacarb [ C11 H15 N O2, overall=85.10, db=85.10, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb +0.756 + 193.1108 0.756 85.1 C18957 (194.1181, 11625.95)(195.1219, 1456.0) FindByMolecularFeature C11 H15 N O2 1
2,3-di-0-hexanoyl-alpha-glucopyranose 2,3-di-0-hexanoyl-alpha-glucopyranose [ C18 H32 O8, overall=70.94, db=70.94, Lipid ID=LMSL05000001, METLIN ID=53893 ] 2,3-di-0-hexanoyl-alpha-glucopyranose + 393.2384 5.559 70.94 (394.2456, 7534.4)(395.2459, 1398.62) FindByMolecularFeature C18 H32 O8 1 LMSL05000001
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=66.53, db=66.53, CAS ID=, METLIN ID=44018 ] 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid - 552.3101 8.05 66.53 (551.3028, 3691.53)(552.3082, 1351.35) FindByMolecularFeature C33 H44 O7 1
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -9.05 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=70.73, db=70.73, CAS ID=, METLIN ID=44018 ] 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid -9.05 - 552.3105 9.05 70.73 (551.3032, 3628.57)(552.3063, 1294.3) FindByMolecularFeature C33 H44 O7 1
2,3-diamino-propionic acid 2,3-diamino-propionic acid [ C3 H8 N2 O2, overall=19.81, db=19.81, Lipid ID=LMFA01100051, METLIN ID=74880, HMP ID=HMDB02006 ] 2,3-diamino-propionic acid + 104.0595 1.392 19.81 (127.0479, 1850.89)(226.1534, 4531.01) FindByMolecularFeature C3 H8 N2 O2 1 HMDB02006 LMFA01100051
2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid 2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid [ C10 H10 N2 O3, overall=42.34, db=42.34, CAS ID=75655-44-6, METLIN ID=2386 ] 75655-44-6 2,3-dihydro-2-oxo-1H-Benzimidazole-1-propanoic acid + 206.0701 4.037 42.34 (229.0592, 2175.79)(207.0775, 2310.69) FindByMolecularFeature C10 H10 N2 O3 1
2,3-Dihydroisogedunin 2,3-Dihydroisogedunin [ C28 H36 O7, overall=77.19, db=77.19, CAS ID=, METLIN ID=44041 ] 2,3-Dihydroisogedunin + 506.2282 6.632 77.19 (507.2355, 5925.24)(508.2392, 1976.18) FindByMolecularFeature C28 H36 O7 1
2,3-dihydroxy-3-methylbutyric acid 2,3-dihydroxy-3-methylbutyric acid [ C5 H10 O4, overall=46.77, db=46.77, CAS ID=19451-56-0, KEGG ID=C04272, METLIN ID=3257 ] 19451-56-0 2,3-dihydroxy-3-methylbutyric acid + 134.058 1.101 46.77 C04272 (157.0475, 5975.29)(269.1217, 1723.14) FindByMolecularFeature C5 H10 O4 1
2,3-dinor Fluprostenol 2,3-dinor Fluprostenol [ C21 H25 F3 O6, overall=70.54, db=70.54, METLIN ID=45699 ] 2,3-dinor Fluprostenol + 447.1873 4.012 70.54 (448.1946, 7708.5)(449.1994, 2410.22) FindByMolecularFeature C21 H25 F3 O6 1
2,3-dinor Thromboxane B1 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=45.11, db=45.11, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 + 344.2172 9.351 45.11 (362.2528, 1798.39)(706.4641, 1508.97) FindByMolecularFeature C18 H32 O6 1
2,3-dinor Thromboxane B1 +6.425 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=46.90, db=46.90, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +6.425 + 344.2202 6.425 46.9 (367.209, 1421.76)(362.2542, 2508.12) FindByMolecularFeature C18 H32 O6 1
2,3-dinor Thromboxane B1 +7.377 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=98.89, db=98.89, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +7.377 + 344.2202 7.377 98.89 (327.2168, 14962.17)(328.2194, 3499.76)(367.2095, 197169.47)(368.2129, 40394.06)(369.2176, 7019.52)(345.2275, 84571.32)(346.2309, 17179.3)(347.2321, 3391.79)(362.2537, 23192.11)(363.2559, 5408.38) FindByMolecularFeature C18 H32 O6 1
2,3-dinor Thromboxane B1 +8.079 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=76.28, db=76.28, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +8.079 + 344.22 8.079 76.28 (327.2165, 1667.14)(367.2089, 8750.94)(368.2139, 3100.9)(345.2292, 3095.97)(362.2537, 11697.93)(363.256, 3082.17) FindByMolecularFeature C18 H32 O6 1
2,3-dinor Thromboxane B1 -7.365 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=95.79, db=95.79, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 -7.365 - 344.219 7.365 95.79 (343.2117, 117634.98)(344.2146, 21256.22)(345.2171, 3410.67) FindByMolecularFeature C18 H32 O6 1
2,3-Dinor-6-keto-prostaglandin F1 a +7.197 2,3-Dinor-6-keto-prostaglandin F1 a [ C18 H30 O6, overall=47.61, db=47.61, METLIN ID=58112, HMP ID=HMDB02277 ] 2,3-Dinor-6-keto-prostaglandin F1 a +7.197 + 342.204 7.197 47.61 (365.1935, 1716.12)(343.2111, 1614.57) FindByMolecularFeature C18 H30 O6 1 HMDB02277
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile [ C20 H14 N2, overall=62.53, db=62.53, CAS ID=39077-64-0, KEGG ID=C15084, METLIN ID=70577 ] 39077-64-0 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile + 299.1438 1.387 62.53 C15084 (300.1511, 8588.69)(301.1539, 2274.23)(302.1513, 1956.54) FindByMolecularFeature C20 H14 N2 1
2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile +4.411 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile [ C20 H14 N2, overall=57.90, db=57.90, CAS ID=39077-64-0, KEGG ID=C15084, METLIN ID=70577 ] 39077-64-0 2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile +4.411 + 299.1439 4.411 57.9 C15084 (300.1511, 3025.98)(301.1486, 1093.33) FindByMolecularFeature C20 H14 N2 1
2,4,5-Trihydroxytoluene +3.289 2,4,5-Trihydroxytoluene [ C7 H8 O3, overall=43.10, db=43.10, CAS ID=1124-09-0, KEGG ID=C18317, METLIN ID=72152 ] 1124-09-0 2,4,5-Trihydroxytoluene +3.289 + 140.0485 3.289 43.1 C18317 (141.0555, 2636.6)(158.0837, 1499.92) FindByMolecularFeature C7 H8 O3 1
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl- [ C12 H12 N2 O4, overall=33.73, db=33.73, CAS ID=98793-61-4, METLIN ID=1820 ] 98793-61-4 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxyethyl)-5-phenyl- + 248.0788 3.457 33.73 (249.0862, 1878.78)(497.1647, 5135.04) FindByMolecularFeature C12 H12 N2 O4 1
2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone [ C30 H38 O6, overall=46.72, db=46.72, Lipid ID=LMPK12120532, METLIN ID=52334 ] 2',4',6',3,4-Pentahydroxy-3'-geranyl-5-prenyldihydrochalcone + 258.125 3.433 46.72 (259.1336, 2686.74)(517.2554, 3588.55) FindByMolecularFeature C30 H38 O6 1 LMPK12120532
2,4,6,8-decatetraenal 2,4,6,8-decatetraenal [ C10 H12 O, overall=0.20, db=0.20, Lipid ID=LMFA06000061, METLIN ID=75339 ] 2,4,6,8-decatetraenal + 148.0862 3.446 0.2 (171.0759, 1581.65)(297.1783, 1637.74) FindByMolecularFeature C10 H12 O 1 LMFA06000061
2,4,6,8-decatetraenal +3.399 2,4,6,8-decatetraenal [ C10 H12 O, overall=45.94, db=45.94, Lipid ID=LMFA06000061, METLIN ID=75339 ] 2,4,6,8-decatetraenal +3.399 + 170.0706 3.399 45.94 (171.0775, 3632.3)(341.1503, 1192.04) FindByMolecularFeature C10 H12 O 1 LMFA06000061
2,4,6-trimethyl-3,5-dinitrobenzonitrile 2,4,6-trimethyl-3,5-dinitrobenzonitrile [ C10 H9 N3 O4, overall=37.54, db=37.54, CAS ID=, METLIN ID=34473 ] 2,4,6-trimethyl-3,5-dinitrobenzonitrile + 235.0607 3.408 37.54 (258.0495, 1963.01)(236.0682, 3523.42) FindByMolecularFeature C10 H9 N3 O4 1
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose +1.229 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose [ C10 H18 N2 O5, overall=47.11, db=47.11, KEGG ID=C19972, METLIN ID=73461 ] 2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose +1.229 + 246.1208 1.229 47.11 C19972 (247.1292, 2177.75)(264.1533, 1503.76) FindByMolecularFeature C10 H18 N2 O5 1
2,4-Diamino-6,7-dimethoxyquinazoline +1.403 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=33.06, db=33.06, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +1.403 + 220.097 1.403 33.06 (243.0872, 2307.96)(221.1027, 2013.12) FindByMolecularFeature C10 H12 N4 O2 1
2,4-Diamino-6,7-dimethoxyquinazoline +1.565 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=55.44, db=55.44, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +1.565 + 220.0952 1.565 55.44 (203.092, 3247.6)(221.1023, 3833.09)(222.1121, 967.92) FindByMolecularFeature C10 H12 N4 O2 1
2,4-Diamino-6,7-dimethoxyquinazoline +3.183 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=77.80, db=77.80, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +3.183 + 237.1223 3.183 77.8 (238.1296, 9912.33)(239.1363, 1363.88) FindByMolecularFeature C10 H12 N4 O2 1
2,4-Diamino-6-hydroxylaminotoluene 2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=44.76, db=44.76, KEGG ID=C16399, METLIN ID=71187 ] 2,4-Diamino-6-hydroxylaminotoluene + 136.0644 1.38 44.76 C16399 (154.0982, 307056.75)(290.1642, 3868.21) FindByMolecularFeature C7 H11 N3 O 1
2,4-Diaminoanisole +3.832 2,4-Diaminoanisole [ C7 H10 N2 O, overall=84.21, db=84.21, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ] 615-05-4 2,4-Diaminoanisole +3.832 + 155.1062 3.832 84.21 C19218 (156.1135, 31482.19)(157.116, 3729.31) FindByMolecularFeature C7 H10 N2 O 1
2,4'-Diphenyldiamine 2,4'-Diphenyldiamine [ C12 H12 N2, overall=33.81, db=33.81, CAS ID=492-17-1, KEGG ID=C19411, METLIN ID=73114 ] 492-17-1 2,4'-Diphenyldiamine + 201.1244 1.18 33.81 C19411 (202.1321, 12931.12)(403.2546, 6877.1)(404.2585, 1772.59) FindByMolecularFeature C12 H12 N2 1
2,4-heptadienal 2,4-heptadienal [ C7 H10 O, overall=43.78, db=43.78, Lipid ID=LMFA06000024, METLIN ID=75306 ] 2,4-heptadienal + 110.0736 4.492 43.78 (111.0812, 1995.46)(128.107, 1830.61) FindByMolecularFeature C7 H10 O 1 LMFA06000024
2,5-Diaminotoluene 2,5-Diaminotoluene [ C7 H10 N2, overall=47.51, db=47.51, CAS ID=95-70-5, KEGG ID=C19386, METLIN ID=73089 ] 95-70-5 2,5-Diaminotoluene + 100.102 1.229 47.51 C19386 (123.0918, 3510.32)(101.1071, 2101.06) FindByMolecularFeature C7 H10 N2 1
2,5-Diaminotoluene +1.229 2,5-Diaminotoluene [ C7 H10 N2, overall=55.29, db=55.29, CAS ID=95-70-5, KEGG ID=C19386, METLIN ID=73089 ] 95-70-5 2,5-Diaminotoluene +1.229 + 122.0843 1.229 55.29 C19386 (123.0916, 4561.28)(124.0963, 1122.06) FindByMolecularFeature C7 H10 N2 1
2,5-Xylidine +4.17 2,5-Xylidine [ C8 H11 N, overall=47.12, db=47.12, CAS ID=95-78-3, KEGG ID=C18993, METLIN ID=72749 ] 95-78-3 2,5-Xylidine +4.17 + 121.089 4.17 47.12 C18993 (122.0966, 2395.91)(139.1227, 2416.96) FindByMolecularFeature C8 H11 N 1
2,6-Diamino-4-nitrotoluene 2,6-Diamino-4-nitrotoluene [ C7 H9 N3 O2, overall=45.49, db=45.49, CAS ID=59229-75-3, KEGG ID=C16397, METLIN ID=71185 ] 59229-75-3 2,6-Diamino-4-nitrotoluene + 167.0702 1.396 45.49 C16397 (185.104, 95990.83)(186.1097, 22915.5)(335.1471, 1392.69) FindByMolecularFeature C7 H9 N3 O2 1
2,6-Dimethoxyphenol 2,6-Dimethoxyphenol [ C8 H10 O3, overall=48.03, db=48.03, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ] 91-10-1 2,6-Dimethoxyphenol + 154.0638 3.373 48.03 C10787 (155.0711, 5856.23)(156.0695, 2325.86) FindByMolecularFeature C8 H10 O3 1
2,6-Dimethoxyphenol +4.351 2,6-Dimethoxyphenol [ C8 H10 O3, overall=84.21, db=84.21, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ] 91-10-1 2,6-Dimethoxyphenol +4.351 + 154.0634 4.351 84.21 C10787 (137.0626, 1508.63)(155.0705, 13331.39)(156.0727, 1337.48) FindByMolecularFeature C8 H10 O3 1
2,6-Dimethoxyphenol +4.426 2,6-Dimethoxyphenol [ C8 H10 O3, overall=83.58, db=83.58, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ] 91-10-1 2,6-Dimethoxyphenol +4.426 + 154.063 4.426 83.58 C10787 (137.0604, 1874.23)(155.0703, 22514.87)(156.0732, 2736.33) FindByMolecularFeature C8 H10 O3 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +7.587 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=76.88, db=76.88, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +7.587 + 404.2567 7.587 76.88 (427.2467, 4291.92)(428.2531, 1918.71)(405.2645, 2828.46)(422.2901, 8457.12)(423.2924, 2662.61) FindByMolecularFeature C24 H36 O5 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +8.473 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=74.37, db=74.37, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid +8.473 + 404.2565 8.473 74.37 (427.2475, 3140.96)(428.254, 1195.99)(422.2898, 10378.57)(423.2918, 3345.86) FindByMolecularFeature C24 H36 O5 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -7.601 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=70.70, db=70.70, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -7.601 - 404.2547 7.601 70.7 (403.2481, 2682.33)(404.2511, 921.59)(449.252, 2024.9)(450.2561, 706.88) FindByMolecularFeature C24 H36 O5 1
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -8.471 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=68.41, db=68.41, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -8.471 - 404.2541 8.471 68.41 (403.2472, 2371.9)(404.2507, 978.1)(449.252, 2523.37)(450.2568, 701.67) FindByMolecularFeature C24 H36 O5 1
2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol 2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol [ C28 H46 O3, overall=58.45, db=58.45, Lipid ID=LMST03020352, METLIN ID=42285 ] 2?-methyl-1?,25-dihydroxyvitamin D3 / 2?-methyl-1?,25-dihydroxycholecalciferol + 452.3247 9.078 58.45 (453.332, 4205.59)(454.335, 1804.14) FindByMolecularFeature C28 H46 O3 1 LMST03020352
2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +13.442 2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid [ C18 H29 N O6, overall=41.23, db=41.23, CAS ID=109791-17-5, METLIN ID=1357 ] 109791-17-5 2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +13.442 + 355.1979 13.442 41.23 (356.2048, 1252.57)(373.2318, 3973.43) FindByMolecularFeature C18 H29 N O6 1
2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +4.977 2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid [ C18 H29 N O6, overall=28.96, db=28.96, CAS ID=109791-17-5, METLIN ID=1357 ] 109791-17-5 2-{2-[4[(2-Hydroxy-3-isopropylaminopropoxy)-benzyloxy]ethoxy}-propionic acid +4.977 + 355.1966 4.977 28.96 (373.2305, 3880.31)(728.4266, 1797.63) FindByMolecularFeature C18 H29 N O6 1
20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol [ C21 H25 F3 O2, overall=42.93, db=42.93, KEGG ID=C15340, METLIN ID=70813 ] 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol + 383.2056 4.38 42.93 C15340 (384.2129, 4929.64)(385.2129, 1902.5) FindByMolecularFeature C21 H25 F3 O2 1
20?-Dihydroprogesterone glucuronide 20?-Dihydroprogesterone glucuronide [ C27 H40 O8, overall=67.24, db=67.24, CAS ID=84713-68-8, METLIN ID=2127 ] 84713-68-8 20?-Dihydroprogesterone glucuronide + 492.2698 7.158 67.24 (493.2771, 8122.96)(494.2807, 2547.8) FindByMolecularFeature C27 H40 O8 1
201.8772@0.891 201.8772@0.891 + 201.8772 0.891 (224.8665, 21650.39)(426.7415, 1593.72) FindByMolecularFeature 1
206.8693@0.891 206.8693@0.891 + 206.8693 0.891 (224.9026, 4686.67)(414.75, 2240.06) FindByMolecularFeature 1
207.8617@1.091 207.8617@1.091 - 207.8617 1.091 (206.8544, 115257.01)(207.8555, 7602.65)(208.851, 45825.9)(209.8523, 3190.17)(210.8554, 4087.33) FindByMolecularFeature 1
20-hydroxy-PGE2 +6.304 20-hydroxy-PGE2 [ C20 H32 O6, overall=47.52, db=47.52, Lipid ID=LMFA03010014, METLIN ID=36096 ] 20-hydroxy-PGE2 +6.304 + 368.2198 6.304 47.52 (391.2093, 10119.56)(386.2528, 3395.91) FindByMolecularFeature C20 H32 O6 1 LMFA03010014
211.1633@8.736 211.1633@8.736 + 211.1633 8.736 (212.1686, 1633.14)(229.1982, 3154.82) FindByMolecularFeature 1
211.8491@0.895 211.8491@0.895 - 211.8491 0.895 (468.6939, 6683.95)(210.8421, 27102.03) FindByMolecularFeature 1
215.1009@3.766 215.1009@3.766 + 215.1009 3.766 (216.1082, 4739.09)(217.1073, 1362.41)(218.1006, 1186.3) FindByMolecularFeature 1
224.8564@0.945 224.8564@0.945 - 224.8564 0.945 (223.8475, 2115.22)(205.8397, 2602.61) FindByMolecularFeature 1
227.1383@3.223 227.1383@3.223 + 227.1383 3.223 (228.1456, 3352.09)(229.1532, 1527.96) FindByMolecularFeature 1
230.868@1.092 230.868@1.092 - 230.868 1.092 (229.8608, 48794.33)(230.8619, 3610.11)(231.857, 6797.33)(232.8584, 735.59)(233.8719, 1776.55) FindByMolecularFeature 1
237.1085@1.404 237.1085@1.404 + 237.1085 1.404 (238.1158, 5678.77)(239.1126, 1979.42) FindByMolecularFeature 1
239.8435@0.895 239.8435@0.895 + 239.8435 0.895 (502.6771, 7710.35)(240.8491, 1933.04) FindByMolecularFeature 1
23-nor-22-oxo-chol-5-en-3beta-ol 23-nor-22-oxo-chol-5-en-3beta-ol [ C23 H36 O2, overall=83.31, db=83.31, Lipid ID=LMST01010302, METLIN ID=83904 ] 23-nor-22-oxo-chol-5-en-3beta-ol - 344.2721 12.178 83.31 (343.2649, 11056.72)(344.2683, 2855.81)(345.2563, 979.33) FindByMolecularFeature C23 H36 O2 1 LMST01010302
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=70.31, db=70.31, Lipid ID=LMST03020145, METLIN ID=42084 ] 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol + 474.2921 5.701 70.31 (475.2994, 12735.92)(476.3016, 2444.72) FindByMolecularFeature C27 H42 F2 O3 1 LMST03020145
24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +8.241 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol [ C27 H42 F2 O2, overall=60.53, db=60.53, Lipid ID=LMST03020141, METLIN ID=42080 ] 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +8.241 + 453.3441 8.241 60.53 (454.3513, 4745.86)(455.3555, 1800.66) FindByMolecularFeature C27 H42 F2 O2 1 LMST03020141
241.1393@4.757 241.1393@4.757 + 241.1393 4.757 (242.1466, 3366.99)(243.151, 1178.73) FindByMolecularFeature 1
242.9024@0.839 242.9024@0.839 + 242.9024 0.839 (243.9097, 3974.49)(244.9062, 1889.99) FindByMolecularFeature 1
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol +11.649 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol [ C23 H40 O5, overall=48.05, db=48.05, Lipid ID=LMST04060001, METLIN ID=84906 ] 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol +11.649 + 396.2844 11.649 48.05 (397.2917, 4793.95)(398.2944, 1694.1) FindByMolecularFeature C23 H40 O5 1 LMST04060001
24-vinyloxy-cholest-5,23Z-dien-3beta-ol 24-vinyloxy-cholest-5,23Z-dien-3beta-ol [ C29 H46 O2, overall=70.99, db=70.99, Lipid ID=LMST01010285, METLIN ID=83887 ] 24-vinyloxy-cholest-5,23Z-dien-3beta-ol + 448.3306 14.148 70.99 (449.3379, 6174.59)(450.341, 2375.62) FindByMolecularFeature C29 H46 O2 1 LMST01010285
256.1425@1.131 256.1425@1.131 + 256.1425 1.131 (257.1498, 3319.44)(258.1425, 628.59)(259.1372, 2471.86) FindByMolecularFeature 1
256.9985@0.83 256.9985@0.83 + 256.9985 0.83 (258.0057, 4812.12)(258.9984, 2087.31)(260.0065, 2041.41) FindByMolecularFeature 1
257.1321@3.426 257.1321@3.426 + 257.1321 3.426 (258.1393, 3351.42)(259.1367, 1657.79) FindByMolecularFeature 1
258.8263@0.915 258.8263@0.915 - 258.8263 0.915 (257.819, 15369.31)(258.819, 1021.16)(259.8159, 5887.77) FindByMolecularFeature 1
259.114@1.01 259.114@1.01 + 259.114 1.01 (260.1213, 6974.93)(261.1147, 2582.07) FindByMolecularFeature 1
263.1554@6.878 263.1554@6.878 + 263.1554 6.878 (264.1627, 4321.7)(265.1708, 1688.85) FindByMolecularFeature 1
264.8263@0.893 264.8263@0.893 + 264.8263 0.893 (282.8599, 3889.11)(530.6613, 1619.95) FindByMolecularFeature 1
268.1638@1.622 268.1638@1.622 + 268.1638 1.622 (269.1711, 8154.95)(270.1779, 3284.23) FindByMolecularFeature 1
268.9501@0.844 268.9501@0.844 + 268.9501 0.844 (269.9574, 9183.61)(270.9525, 3507.54)(271.9591, 3154.78) FindByMolecularFeature 1
273.802@0.893 273.802@0.893 - 273.802 0.893 (546.6042, 1293.87)(272.7945, 27952.95) FindByMolecularFeature 1
274.8194@0.891 274.8194@0.891 + 274.8194 0.891 (572.6306, 5283.19)(292.8526, 8553.3) FindByMolecularFeature 1
275.2067@11.018 275.2067@11.018 + 275.2067 11.018 (276.214, 5959.9)(277.2154, 2098.14) FindByMolecularFeature 1
275.8296@0.9 275.8296@0.9 + 275.8296 0.9 (298.8194, 3154.07)(276.8355, 1576.12) FindByMolecularFeature 1
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +8.912 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=63.21, db=63.21, Lipid ID=LMST01010213, METLIN ID=57654 ] 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +8.912 + 455.36 8.912 63.21 (456.3672, 3925.12)(457.3709, 1682.26) FindByMolecularFeature C26 H46 O5 1 LMST01010213
283.931@0.836 283.931@0.836 + 283.931 0.836 (284.9383, 4081.75)(285.9324, 1426.56) FindByMolecularFeature 1
286.1523@3.466 286.1523@3.466 + 286.1523 3.466 (287.1596, 4719.19)(288.157, 2273.33) FindByMolecularFeature 1
289.191@8.353 289.191@8.353 + 289.191 8.353 (290.1982, 3558.98)(291.1921, 1923.15) FindByMolecularFeature 1
289.8982@0.912 289.8982@0.912 + 289.8982 0.912 (290.9055, 12692.28)(291.9054, 1791.57) FindByMolecularFeature 1
289.9267@5.605 289.9267@5.605 - 289.9267 5.605 (288.9194, 1675.93)(289.92, 590.3) FindByMolecularFeature 1
290.1479@1.391 290.1479@1.391 + 290.1479 1.391 (291.1552, 14898.71)(292.1492, 7241.48) FindByMolecularFeature 1
298.169@6.171 298.169@6.171 + 298.169 6.171 (299.1762, 5447.4)(300.1905, 2251.25) FindByMolecularFeature 1
2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate 2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate [ C22 H32 F2 O2, overall=82.22, db=82.22, KEGG ID=C15322, METLIN ID=70795 ] 2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate + 366.2381 11.439 82.22 C15322 (367.2453, 5792.82)(368.2482, 1425.81) FindByMolecularFeature C22 H32 F2 O2 1
2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.138 2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=53.83, db=53.83, KEGG ID=C15427, METLIN ID=70896 ] 2-Amino-1,2-bis(p-chlorophenyl)ethanol -2.138 - 281.035 2.138 53.83 C15427 (280.0277, 11969.74)(281.0312, 2432.97)(282.0275, 771.69) FindByMolecularFeature C14 H13 Cl2 N O 1
2-Amino-2-methyl-1-propanol 2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=46.64, db=46.64, CAS ID=124-68-5, METLIN ID=4136 ] 124-68-5 2-Amino-2-methyl-1-propanol + 72.0577 1.043 46.64 (90.0917, 9519.7)(162.1473, 2281.12) FindByMolecularFeature C4 H11 N O 1
2-Amino-2-methylbutanoate -1.221 2-Amino-2-methylbutanoate [ C5 H11 N O2, overall=86.30, db=86.30, KEGG ID=C03571, METLIN ID=66000 ] 2-Amino-2-methylbutanoate -1.221 - 117.0791 1.221 86.3 C03571 (116.0718, 10441.31)(117.0748, 834.39) FindByMolecularFeature C5 H11 N O2 1
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.98 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=63.83, db=63.83, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ] 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid +0.98 + 191.0801 0.98 63.83 C16850 (192.0874, 12796.39)(193.088, 2144.68) FindByMolecularFeature C7 H13 N O5 1
2-Amino-3-methyl-1-butanol +1.394 2-Amino-3-methyl-1-butanol [ C5 H13 N O, overall=26.63, db=26.63, CAS ID=473-75-6, METLIN ID=44703 ] 473-75-6 2-Amino-3-methyl-1-butanol +1.394 + 103.1012 1.394 26.63 (126.0909, 5806.33)(104.1072, 1934.05) FindByMolecularFeature C5 H13 N O 1
2-Amino-3-oxobutanoate 2-Amino-3-oxobutanoate [ C4 H7 N O3, overall=44.15, db=44.15, KEGG ID=C03214, METLIN ID=65931 ] 2-Amino-3-oxobutanoate + 100.0167 1.349 44.15 C03214 (118.0506, 6178.98)(218.0673, 2857.48) FindByMolecularFeature C4 H7 N O3 1
2-amino-4'-hydroxy-Propiophenone +1.261 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=50.08, db=50.08, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +1.261 + 182.1061 1.261 50.08 (183.1133, 6403.68)(184.1128, 2204.74) FindByMolecularFeature C9 H11 N O2 1
2-amino-4'-hydroxy-Propiophenone +3.274 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=43.44, db=43.44, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +3.274 + 182.1062 3.274 43.44 (183.1135, 5449.19)(184.1066, 1443.23) FindByMolecularFeature C9 H11 N O2 1
2-amino-4'-hydroxy-Propiophenone +4.582 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=84.21, db=84.21, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +4.582 + 182.1059 4.582 84.21 (183.1132, 16340.79)(184.1161, 2221.2) FindByMolecularFeature C9 H11 N O2 1
2-Amino-5-nitrobenzophenone 2-Amino-5-nitrobenzophenone [ C13 H10 N2 O3, overall=59.85, db=59.85, CAS ID=1775-95-7, METLIN ID=1570 ] 1775-95-7 2-Amino-5-nitrobenzophenone + 259.0967 4.18 59.85 (260.104, 10232.27)(261.1152, 1720.71) FindByMolecularFeature C13 H10 N2 O3 1
2-Amino-5-oxohexanoate +3.136 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=46.52, db=46.52, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +3.136 + 145.0747 3.136 46.52 C05825 (168.0651, 2394.71)(146.0816, 6969.45) FindByMolecularFeature C6 H11 N O3 1
2-Amino-5-oxohexanoate +3.466 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=47.30, db=47.30, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +3.466 + 145.0746 3.466 47.3 C05825 (168.0652, 1889.59)(146.0814, 4292.61) FindByMolecularFeature C6 H11 N O3 1
2-Amino-5-oxohexanoate -0.968 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=47.62, db=47.62, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate -0.968 - 145.0739 0.968 47.62 C05825 (144.0666, 2966.93)(190.0721, 876.57) FindByMolecularFeature C6 H11 N O3 1
2-Amino-6-(benzylthio)purine 2-Amino-6-(benzylthio)purine [ C12 H11 N5 S, overall=47.57, db=47.57, CAS ID=1874-58-4, KEGG ID=C15279, METLIN ID=70755 ] 1874-58-4 2-Amino-6-(benzylthio)purine + 257.0739 4.141 47.57 C15279 (280.0636, 2503.2)(258.0809, 2935.98) FindByMolecularFeature C12 H11 N5 S 1
2-amino-tetradecanoic acid 2-amino-tetradecanoic acid [ C14 H29 N O2, overall=84.36, db=84.36, Lipid ID=LMFA01100007, METLIN ID=74860 ] 2-amino-tetradecanoic acid + 261.2309 10.643 84.36 (244.2277, 13747.4)(245.23, 2331.89)(262.2381, 1298.01) FindByMolecularFeature C14 H29 N O2 1 LMFA01100007
2-Benzimidazolylguanidine 2-Benzimidazolylguanidine [ C8 H9 N5, overall=75.75, db=75.75, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ] 5418-95-1 2-Benzimidazolylguanidine + 175.0849 3.775 75.75 C10898 (176.0921, 20690.73)(177.0969, 2784.24) FindByMolecularFeature C8 H9 N5 1
2-Benzimidazolylguanidine +1.316 2-Benzimidazolylguanidine [ C8 H9 N5, overall=21.16, db=21.16, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ] 5418-95-1 2-Benzimidazolylguanidine +1.316 + 175.0877 1.316 21.16 C10898 (198.0777, 7611.2)(176.0936, 3776.73) FindByMolecularFeature C8 H9 N5 1
2-Butanone, 4-(6-hydroxy-2-naphthalenyl)- 2-Butanone, 4-(6-hydroxy-2-naphthalenyl)- [ C14 H14 O2, overall=70.28, db=70.28, CAS ID=68427-22-5, METLIN ID=1368 ] 68427-22-5 2-Butanone, 4-(6-hydroxy-2-naphthalenyl)- + 236.0807 2.029 70.28 (237.088, 6341.44)(238.0944, 1383.83) FindByMolecularFeature C14 H14 O2 1
2-Dehydro-3-deoxy-D-xylonate 2-Dehydro-3-deoxy-D-xylonate [ C5 H8 O5, overall=46.43, db=46.43, CAS ID=, KEGG ID=C03826, METLIN ID=63141 ] 2-Dehydro-3-deoxy-D-xylonate + 166.0479 11.918 46.43 C03826 (149.044, 5028.67)(167.0563, 2813.59) FindByMolecularFeature C5 H8 O5 1
2-Dehydro-3-deoxy-L-rhamnonate -1.129 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=46.51, db=46.51, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate -1.129 - 162.0524 1.129 46.51 C03979 (323.0974, 1466.94)(161.0451, 2673.0) FindByMolecularFeature C6 H10 O5 1
2-Dehydro-3-deoxy-L-rhamnonate -1.65 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=47.60, db=47.60, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate -1.65 - 162.0529 1.65 47.6 C03979 (383.1205, 975.41)(161.0456, 5453.84) FindByMolecularFeature C6 H10 O5 1
2-Dehydro-3-deoxy-L-rhamnonate -3.361 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=43.75, db=43.75, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate -3.361 - 162.0522 3.361 43.75 C03979 (323.0979, 952.52)(161.0447, 1576.44) FindByMolecularFeature C6 H10 O5 1
2'-Deoxymugineic acid -1.064 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=80.72, db=80.72, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid -1.064 - 304.1268 1.064 80.72 C15485 (303.1195, 7370.82)(304.1212, 1233.82) FindByMolecularFeature C12 H20 N2 O7 1
2'-Deoxymugineic acid -1.271 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=83.09, db=83.09, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid -1.271 - 304.1262 1.271 83.09 C15485 (303.1189, 5427.02)(304.1222, 682.33) FindByMolecularFeature C12 H20 N2 O7 1
2'-Deoxymugineic acid -3.044 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=57.44, db=57.44, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid -3.044 - 350.1333 3.044 57.44 C15485 (349.126, 3826.26)(350.1297, 763.87)(351.1233, 1579.22) FindByMolecularFeature C12 H20 N2 O7 1
2-Deoxystreptidine 2-Deoxystreptidine [ C8 H18 N6 O3, overall=46.13, db=46.13, KEGG ID=C02628, METLIN ID=65800 ] 2-Deoxystreptidine + 246.1437 6.873 46.13 C02628 (264.1776, 1312.76)(510.3213, 4016.86) FindByMolecularFeature C8 H18 N6 O3 1
2'-Deoxyuridine 2'-Deoxyuridine [ C9 H12 N2 O5, overall=85.79, db=85.79, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine + 228.0752 2.483 85.79 C00526 (251.0644, 23816.64)(252.0673, 2475.68)(229.0831, 1412.57) FindByMolecularFeature C9 H12 N2 O5 1
2'-Deoxyuridine +2.52 2'-Deoxyuridine [ C9 H12 N2 O5, overall=84.07, db=84.07, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine +2.52 + 250.057 2.52 84.07 C00526 (251.0643, 24485.18)(252.0682, 2874.12) FindByMolecularFeature C9 H12 N2 O5 1
2'-Deoxyuridine -1.388 2'-Deoxyuridine [ C9 H12 N2 O5, overall=44.51, db=44.51, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine -1.388 - 274.0816 1.388 44.51 C00526 (273.0743, 5002.26)(274.0882, 785.77)(275.0751, 1775.14) FindByMolecularFeature C9 H12 N2 O5 1
2'-Deoxyuridine -2.449 2'-Deoxyuridine [ C9 H12 N2 O5, overall=47.09, db=47.09, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine -2.449 - 228.0742 2.449 47.09 C00526 (227.067, 3573.2)(273.0724, 3227.78) FindByMolecularFeature C9 H12 N2 O5 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.067 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=86.45, db=86.45, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.067 + 167.1064 1.067 86.45 C10916 (168.1153, 2371.51)(185.1402, 46910.23)(186.1427, 4685.71) FindByMolecularFeature C8 H13 N3 O 1
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.068 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=44.11, db=44.11, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +1.068 + 202.1437 1.068 44.11 C10916 (185.1405, 7493.93)(203.1507, 7034.81) FindByMolecularFeature C8 H13 N3 O 1
2E,4E,8E,10E-Dodecatetraenedioic acid +8.458 2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=32.38, db=32.38, Lipid ID=LMFA01170008, METLIN ID=74901 ] 2E,4E,8E,10E-Dodecatetraenedioic acid +8.458 + 222.0904 8.458 32.38 (245.0788, 2781.31)(223.0985, 3214.72) FindByMolecularFeature C12 H14 O4 1 LMFA01170008
2E,8E-Undecadiene-4,6-diynoic acid 2E,8E-Undecadiene-4,6-diynoic acid [ C11 H10 O2, overall=31.65, db=31.65, Lipid ID=LMFA01030751, METLIN ID=74341 ] 2E,8E-Undecadiene-4,6-diynoic acid + 196.0492 0.973 31.65 (197.0554, 2788.24)(214.0844, 1918.33) FindByMolecularFeature C11 H10 O2 1 LMFA01030751
2E-hexenol +1.022 2E-hexenol [ C6 H12 O, overall=59.49, db=59.49, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +1.022 + 117.1133 1.022 59.49 (118.1205, 89915.66)(119.1261, 3511.05) FindByMolecularFeature C6 H12 O 1 LMFA05000060
2E-hexenol +1.605 2E-hexenol [ C6 H12 O, overall=87.27, db=87.27, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +1.605 + 117.1153 1.605 87.27 (118.1226, 52028.71)(119.1261, 4250.8) FindByMolecularFeature C6 H12 O 1 LMFA05000060
2E-hexenol +2.972 2E-hexenol [ C6 H12 O, overall=87.91, db=87.91, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +2.972 + 117.1155 2.972 87.91 (118.1227, 123223.16)(119.1259, 9198.35) FindByMolecularFeature C6 H12 O 1 LMFA05000060
2-Ethylacrylylcarnitine 2-Ethylacrylylcarnitine [ C12 H22 N O4, overall=45.41, db=45.41, CAS ID=, METLIN ID=6417, HMP ID=HMDB01990 ] 2-Ethylacrylylcarnitine + 243.1459 3.402 45.41 (266.1315, 1340.72)(244.1536, 6601.94) FindByMolecularFeature C12 H22 N O4 1 HMDB01990
2-Ethyltoluene +3.762 2-Ethyltoluene [ C9 H12, overall=47.28, db=47.28, CAS ID=611-14-3, KEGG ID=C14572, METLIN ID=70167 ] 611-14-3 2-Ethyltoluene +3.762 + 120.0931 3.762 47.28 C14572 (138.1275, 2037.67)(258.2183, 1876.45) FindByMolecularFeature C9 H12 1
2-Formyloxymethylclavam +1.393 2-Formyloxymethylclavam [ C7 H9 N O4, overall=47.24, db=47.24, KEGG ID=C17356, METLIN ID=71630 ] 2-Formyloxymethylclavam +1.393 + 171.0536 1.393 47.24 C17356 (172.0607, 1844.27)(189.0876, 1756.05) FindByMolecularFeature C7 H9 N O4 1
2-glyceryl-PGF2? 2-glyceryl-PGF2? [ C23 H40 O7, overall=81.46, db=81.46, Lipid ID=LMFA03010182, METLIN ID=36229 ] 2-glyceryl-PGF2? + 445.3043 6.863 81.46 (446.3116, 27763.1)(447.3148, 7317.6) FindByMolecularFeature C23 H40 O7 1 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=46.46, db=46.46, CAS ID=75567-55-4, METLIN ID=1212 ] 75567-55-4 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- + 126.0319 3.666 46.46 (127.0391, 1383.4)(253.0712, 2204.55) FindByMolecularFeature C12 H12 O6 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=88.36, db=88.36, 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)- + 326.1191 5.58 88.36 (327.1264, 7623.58)(328.13, 1853.71)(329.1244, 2586.07) FindByMolecularFeature C19 H19 Cl N2 O 1
2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- +6.346 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=90.37, db=90.37, 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)- +6.346 + 326.1191 6.346 90.37 (327.1264, 14796.25)(328.1292, 2953.83)(329.1246, 4778.91) FindByMolecularFeature C19 H19 Cl N2 O 1
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +3.46 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=47.27, db=47.27, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- +3.46 + 174.0531 3.46 47.27 (157.0501, 7451.21)(197.0423, 11270.63)(175.0606, 3539.9)(192.0866, 4470.42) FindByMolecularFeature C7 H10 O5 1 LMFA01050242
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.085 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=46.95, db=46.95, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.085 - 174.053 1.085 46.95 (173.0459, 4652.98)(233.066, 1127.75) FindByMolecularFeature C7 H10 O5 1 LMFA01050242
2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.216 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- [ C7 H10 O5, overall=47.44, db=47.44, Lipid ID=LMFA01050242, METLIN ID=74608 ] 2-Heptenoic acid, 6,7-dihydroxy-4-oxo- -1.216 - 174.053 1.216 47.44 (173.0451, 1088.12)(233.0677, 913.72)(155.0348, 1126.59) FindByMolecularFeature C7 H10 O5 1 LMFA01050242
2-Hexynoic acid, 6-hydroxy- +1.632 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.12, db=47.12, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +1.632 + 128.0483 1.632 47.12 (129.0549, 3163.05)(146.0832, 1522.75) FindByMolecularFeature C6 H8 O3 1 LMFA01050273
2-Hexynoic acid, 6-hydroxy- +2.955 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=41.24, db=41.24, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +2.955 + 128.0483 2.955 41.24 (129.0549, 1468.43)(146.0822, 4467.07) FindByMolecularFeature C6 H8 O3 1 LMFA01050273
2-Hexynoic acid, 6-hydroxy- +3.121 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.51, db=47.51, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +3.121 + 128.0475 3.121 47.51 (129.055, 1107.17)(146.0813, 4727.65) FindByMolecularFeature C6 H8 O3 1 LMFA01050273
2-Hexynoic acid, 6-hydroxy- -4.215 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=47.51, db=47.51, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- -4.215 - 128.0477 4.215 47.51 (127.0402, 2385.11)(187.0619, 1643.66) FindByMolecularFeature C6 H8 O3 1 LMFA01050273
2'-Hydroxy-2,4',6'-trimethoxychalcone +10.615 2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=47.59, db=47.59, Lipid ID=LMPK12120205, METLIN ID=52009 ] 2'-Hydroxy-2,4',6'-trimethoxychalcone +10.615 + 314.116 10.615 47.59 (315.1228, 15000.3)(332.1504, 12248.29) FindByMolecularFeature C18 H18 O5 1 LMPK12120205
2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +3.438 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=67.57, db=67.57, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +3.438 + 405.1426 3.438 67.57 (406.1499, 4983.35)(407.1536, 1689.01) FindByMolecularFeature C20 H20 O8 1 LMPK12111611
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.086 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=49.85, db=49.85, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.086 - 288.0841 3.086 49.85 C06581 (287.0766, 1831.6)(288.0782, 798.13)(269.0665, 1341.17) FindByMolecularFeature C10 H12 O6 1
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.115 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=44.58, db=44.58, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -3.115 - 228.0627 3.115 44.58 C06581 (227.0559, 811.14)(287.0764, 2657.5) FindByMolecularFeature C10 H12 O6 1
2-Hydroxy-3-carboxybenzalpyruvate 2-Hydroxy-3-carboxybenzalpyruvate [ C11 H8 O6, overall=50.19, db=50.19, CAS ID=162794-83-4, KEGG ID=C14095, METLIN ID=69790 ] 162794-83-4 2-Hydroxy-3-carboxybenzalpyruvate - 282.0386 2.104 50.19 C14095 (281.0314, 4282.26)(282.0265, 1264.41) FindByMolecularFeature C11 H8 O6 1
2-Hydroxy-3-carboxybenzalpyruvate -2.137 2-Hydroxy-3-carboxybenzalpyruvate [ C11 H8 O6, overall=46.19, db=46.19, CAS ID=162794-83-4, KEGG ID=C14095, METLIN ID=69790 ] 162794-83-4 2-Hydroxy-3-carboxybenzalpyruvate -2.137 - 282.0387 2.137 46.19 C14095 (281.0314, 5230.01)(282.0257, 1698.03) FindByMolecularFeature C11 H8 O6 1
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.193 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate [ C12 H11 N O4, overall=46.39, db=46.39, KEGG ID=C08062, METLIN ID=66796 ] 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.193 + 233.0668 1.193 46.39 C08062 (256.0535, 1657.28)(251.1021, 2110.84) FindByMolecularFeature C12 H11 N O4 1
2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.254 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate [ C12 H11 N O4, overall=71.34, db=71.34, KEGG ID=C08062, METLIN ID=66796 ] 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate +1.254 + 250.096 1.254 71.34 C08062 (251.1033, 8314.47)(252.1085, 662.98) FindByMolecularFeature C12 H11 N O4 1
2-hydroxy-decanedioic acid +5.992 2-hydroxy-decanedioic acid [ C10 H18 O5, overall=45.72, db=45.72, Lipid ID=LMFA01170076, METLIN ID=74931, HMP ID=HMDB00424 ] 2-hydroxy-decanedioic acid +5.992 + 218.1168 5.992 45.72 (219.1253, 1263.04)(236.1499, 1709.8) FindByMolecularFeature C10 H18 O5 1 HMDB00424 LMFA01170076
2-Hydroxydesmethylimipramine glucuronide 2-Hydroxydesmethylimipramine glucuronide [ C24 H30 N2 O7, overall=76.12, db=76.12, CAS ID=25521-31-7, METLIN ID=804 ] 25521-31-7 2-Hydroxydesmethylimipramine glucuronide + 458.2058 5.046 76.12 (459.213, 6085.04)(460.2157, 1955.75) FindByMolecularFeature C24 H30 N2 O7 1
2-Hydroxyethinylestradiol +3.848 2-Hydroxyethinylestradiol [ C20 H24 O3, overall=61.07, db=61.07, CAS ID=50394-89-3, METLIN ID=1160 ] 50394-89-3 2-Hydroxyethinylestradiol +3.848 + 334.154 3.848 61.07 (335.1613, 4677.03)(336.163, 1643.7) FindByMolecularFeature C20 H24 O3 1
2-Hydroxyimipramine glucuronide 2-Hydroxyimipramine glucuronide [ C25 H32 N2 O7, overall=71.45, db=71.45, CAS ID=54190-76-0, METLIN ID=805 ] 54190-76-0 2-Hydroxyimipramine glucuronide + 472.2218 5.298 71.45 (473.2291, 4807.89)(474.231, 1691.16) FindByMolecularFeature C25 H32 N2 O7 1
2-Hydroxypyridine +1.347 2-Hydroxypyridine [ C5 H5 N O, overall=87.95, db=87.95, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ] 142-08-5 2-Hydroxypyridine +1.347 + 95.0372 1.347 87.95 C02502 (96.0445, 27585.06)(97.0474, 1591.57) FindByMolecularFeature C5 H5 N O 1
2-Indanone oxime -5.172 2-Indanone oxime [ C9 H9 N O, overall=87.47, db=87.47, CAS ID=3349-63-1, KEGG ID=C14639, METLIN ID=70226 ] 3349-63-1 2-Indanone oxime -5.172 - 147.0685 5.172 87.47 C14639 (146.0612, 9100.58)(147.0647, 869.7) FindByMolecularFeature C9 H9 N O 1
2-Iodophenol methyl ether +0.885 2-Iodophenol methyl ether [ C7 H7 I O, overall=43.20, db=43.20, KEGG ID=C03575, METLIN ID=66002 ] 2-Iodophenol methyl ether +0.885 + 255.9344 0.885 43.2 C03575 (256.9417, 26652.52)(257.9515, 1356.97)(258.9403, 3107.22) FindByMolecularFeature C7 H7 I O 1
2-Methoxyestradiol-17? 3-sulfate 2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=61.81, db=61.81, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ] 2-Methoxyestradiol-17? 3-sulfate - 382.1448 6.295 61.81 C08359 (381.1375, 2103.65)(382.1414, 750.97) FindByMolecularFeature C19 H26 O6 S 1 LMST05020007
2-Methoxyestradiol-17? 3-sulfate -5.388 2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=90.43, db=90.43, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ] 2-Methoxyestradiol-17? 3-sulfate -5.388 - 428.149 5.388 90.43 C08359 (427.1417, 8252.9)(428.1445, 2048.22)(429.1446, 842.76) FindByMolecularFeature C19 H26 O6 S 1 LMST05020007
2-Methyl-3-Hydroxyethylenepyran-4-One 2-Methyl-3-Hydroxyethylenepyran-4-One [ C8 H8 O3, overall=87.52, db=87.52, CAS ID=, METLIN ID=44405 ] 2-Methyl-3-Hydroxyethylenepyran-4-One - 152.0474 4.638 87.52 (151.0401, 19034.45)(152.0438, 1663.84) FindByMolecularFeature C8 H8 O3 1
2methyl-3-ketovaleric acid +1.302 2methyl-3-ketovaleric acid [ C5 H8 O3, overall=40.52, db=40.52, Lipid ID=LMFA01060192, METLIN ID=45873 ] 2methyl-3-ketovaleric acid +1.302 + 116.0472 1.302 40.52 (134.0814, 1940.75)(233.1009, 2876.45) FindByMolecularFeature C5 H8 O3 1 LMFA01060192
2-methyl-3-oxo-propanoic acid -1.282 2-methyl-3-oxo-propanoic acid [ C4 H6 O3, overall=47.59, db=47.59, Lipid ID=LMFA01060193, METLIN ID=74801, HMP ID=HMDB01172 ] 2-methyl-3-oxo-propanoic acid -1.282 - 102.0319 1.282 47.59 (263.0773, 2055.85)(101.025, 1260.06)(161.0457, 1379.38) FindByMolecularFeature C4 H6 O3 1 HMDB01172 LMFA01060193
2-methyl-3-Pyrimidin-2-yl-Propionic Acid 2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=45.44, db=45.44, METLIN ID=45030 ] 2-methyl-3-Pyrimidin-2-yl-Propionic Acid + 166.0746 4.332 45.44 (167.0818, 6143.57)(168.0937, 1704.41)(169.0864, 1299.16) FindByMolecularFeature C8 H10 N2 O2 1
2-methyl-3-Pyrimidin-2-yl-Propionic Acid +1.179 2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=43.81, db=43.81, METLIN ID=45030 ] 2-methyl-3-Pyrimidin-2-yl-Propionic Acid +1.179 + 166.0747 1.179 43.81 (167.0816, 1649.02)(184.1089, 2453.0) FindByMolecularFeature C8 H10 N2 O2 1
2-methyl-3-Pyrimidin-2-yl-Propionic Acid +3.463 2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=46.53, db=46.53, METLIN ID=45030 ] 2-methyl-3-Pyrimidin-2-yl-Propionic Acid +3.463 + 166.0741 3.463 46.53 (167.0802, 4210.0)(184.1085, 8958.24) FindByMolecularFeature C8 H10 N2 O2 1
2-Methylbenzaldehyde 2-Methylbenzaldehyde [ C8 H8 O, overall=92.94, db=92.94, CAS ID=529-20-4, KEGG ID=C07214, METLIN ID=66609 ] 529-20-4 2-Methylbenzaldehyde + 120.0572 2.688 92.94 C07214 (121.0642, 142466.39)(122.0677, 18252.89)(123.0707, 1138.39)(138.0913, 97439.55)(139.094, 9929.89) FindByMolecularFeature C8 H8 O 1
2-Methylbenzaldehyde +1.222 2-Methylbenzaldehyde [ C8 H8 O, overall=77.84, db=77.84, CAS ID=529-20-4, KEGG ID=C07214, METLIN ID=66609 ] 529-20-4 2-Methylbenzaldehyde +1.222 + 120.0575 1.222 77.84 C07214 (138.0912, 8821.58)(139.0949, 1331.03)(241.1242, 1743.25) FindByMolecularFeature C8 H8 O 1
2-methylbutanal oxime 2-methylbutanal oxime [ C5 H11 N O, overall=87.05, db=87.05, KEGG ID=C19491, METLIN ID=73185 ] 2-methylbutanal oxime + 118.1107 0.84 87.05 C19491 (119.118, 132152.23)(120.1214, 9280.87) FindByMolecularFeature C5 H11 N O 1
2-Methylerythritol 2-Methylerythritol [ C5 H12 O4, overall=45.86, db=45.86, CAS ID=93921-83-6, METLIN ID=62404, HMP ID=HMDB11659 ] 93921-83-6 2-Methylerythritol + 136.0731 1.402 45.86 (159.0629, 6610.82)(137.0803, 18753.2)(273.1511, 2771.39) FindByMolecularFeature C5 H12 O4 1 HMDB11659
2-Methylerythritol +1.197 2-Methylerythritol [ C5 H12 O4, overall=50.06, db=50.06, CAS ID=93921-83-6, METLIN ID=62404, HMP ID=HMDB11659 ] 93921-83-6 2-Methylerythritol +1.197 + 158.0567 1.197 50.06 (159.064, 5474.39)(160.0622, 1725.75) FindByMolecularFeature C5 H12 O4 1 HMDB11659
2-Methylpyridine +3.658 2-Methylpyridine [ C6 H7 N, overall=45.96, db=45.96, CAS ID=109-06-8, KEGG ID=C14447, METLIN ID=70069 ] 109-06-8 2-Methylpyridine +3.658 + 93.0569 3.658 45.96 C14447 (209.1003, 2011.75)(111.0912, 3500.67) FindByMolecularFeature C6 H7 N 1
2-methyl-tridecanedioic acid +11.121 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=57.77, db=57.77, Lipid ID=LMFA01170015, METLIN ID=74906 ] 2-methyl-tridecanedioic acid +11.121 + 258.1838 11.121 57.77 (281.1731, 6884.46)(282.176, 3062.71)(259.191, 2123.46) FindByMolecularFeature C14 H26 O4 1 LMFA01170015
2-methyl-tridecanedioic acid -9.25 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=80.06, db=80.06, METLIN ID=35972 ] 2-methyl-tridecanedioic acid -9.25 - 258.1828 9.25 80.06 (257.1755, 3337.95)(258.179, 686.88) FindByMolecularFeature C14 H26 O4 1
2-methyl-tridecanedioic acid -9.444 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=46.50, db=46.50, METLIN ID=35972 ] 2-methyl-tridecanedioic acid -9.444 - 258.1824 9.444 46.5 (257.1753, 2021.3)(239.1635, 560.19) FindByMolecularFeature C14 H26 O4 1
2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine 2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine [ C20 H22 N2 O8, overall=81.82, db=81.82, KEGG ID=C06446, METLIN ID=66403 ] 2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine + 418.1374 3.313 81.82 C06446 (419.1446, 32412.51)(420.1478, 7891.99) FindByMolecularFeature C20 H22 N2 O8 1
2'-N-Acetylparomamine 2'-N-Acetylparomamine [ C14 H27 N3 O8, overall=49.14, db=49.14, KEGG ID=C17582, METLIN ID=71791 ] 2'-N-Acetylparomamine + 387.1586 1.404 49.14 C17582 (388.1659, 6494.7)(389.1774, 2573.94) FindByMolecularFeature C14 H27 N3 O8 1
2'-N-Acetylparomamine +1.402 2'-N-Acetylparomamine [ C14 H27 N3 O8, overall=37.87, db=37.87, KEGG ID=C17582, METLIN ID=71791 ] 2'-N-Acetylparomamine +1.402 + 185.0672 1.402 37.87 C17582 (203.1032, 2291.47)(388.1671, 4305.12) FindByMolecularFeature C14 H27 N3 O8 1
2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate -1.069 2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate [ C15 H18 O5 S, overall=59.10, db=59.10, CAS ID=91488-16-3, METLIN ID=1379 ] 91488-16-3 2-Naphthalenepropanol, 6-methoxy-a-methyl-, hydrogen sulfate -1.069 - 310.0878 1.069 59.1 (309.0818, 872.29)(369.102, 2672.8)(370.1058, 929.84)(291.0676, 1003.18) FindByMolecularFeature C15 H18 O5 S 1
2-Naphthalenesulfonic acid -5.204 2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=89.68, db=89.68, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ] 120-18-3 2-Naphthalenesulfonic acid -5.204 - 208.0193 5.204 89.68 C16202 (207.0121, 5907.05)(208.0156, 585.81)(209.0082, 610.78) FindByMolecularFeature C10 H8 O3 S 1
2-Naphthylalanine +3.369 2-Naphthylalanine [ C13 H13 N O2, overall=22.52, db=22.52, CAS ID=58438-03-2, METLIN ID=1387 ] 58438-03-2 2-Naphthylalanine +3.369 + 215.0953 3.369 22.52 (216.1026, 6344.49)(217.1134, 2750.08) FindByMolecularFeature C13 H13 N O2 1
2-O-Acetylpseudolycorine +3.643 2-O-Acetylpseudolycorine [ C18 H21 N O5, overall=79.02, db=79.02, KEGG ID=C12237, METLIN ID=69384 ] 2-O-Acetylpseudolycorine +3.643 + 331.1424 3.643 79.02 C12237 (332.1497, 16690.14)(333.1522, 4163.21) FindByMolecularFeature C18 H21 N O5 1
2-Oxo-6-methylthiohexanoic acid 2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=46.08, db=46.08, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ] 2-Oxo-6-methylthiohexanoic acid + 211.0881 0.981 46.08 C17216 (194.084, 3651.02)(212.0962, 2558.91) FindByMolecularFeature C7 H12 O3 S 1
2-Oxo-6-methylthiohexanoic acid +0.99 2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=47.26, db=47.26, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ] 2-Oxo-6-methylthiohexanoic acid +0.99 + 193.0756 0.99 47.26 C17216 (194.0848, 3629.31)(211.1077, 3045.68) FindByMolecularFeature C7 H12 O3 S 1
2-Oxo-6-methylthiohexanoic acid +1.354 2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=64.47, db=64.47, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ] 2-Oxo-6-methylthiohexanoic acid +1.354 + 176.0502 1.354 64.47 C17216 (177.0575, 13451.64)(178.0594, 2142.86) FindByMolecularFeature C7 H12 O3 S 1
2-Oxo-7-methylthioheptanoic acid 2-Oxo-7-methylthioheptanoic acid [ C8 H14 O3 S, overall=41.95, db=41.95, CAS ID=, KEGG ID=C17220, METLIN ID=64499 ] 2-Oxo-7-methylthioheptanoic acid + 207.0905 1.406 41.95 C17220 (208.0991, 4000.88)(225.123, 3407.59) FindByMolecularFeature C8 H14 O3 S 1
2-Oxo-8-methylthiooctanoic acid 2-Oxo-8-methylthiooctanoic acid [ C9 H16 O3 S, overall=42.05, db=42.05, CAS ID=, KEGG ID=C17224, METLIN ID=64503 ] 2-Oxo-8-methylthiooctanoic acid + 204.083 1.473 42.05 C17224 (227.072, 1932.02)(205.0904, 3226.2) FindByMolecularFeature C9 H16 O3 S 1
2-oxo-docosanoic acid +7.677 2-oxo-docosanoic acid [ C22 H42 O3, overall=80.09, db=80.09, METLIN ID=35830 ] 2-oxo-docosanoic acid +7.677 + 371.3405 7.677 80.09 (372.3478, 7061.15)(373.3498, 1940.28) FindByMolecularFeature C22 H42 O3 1
2-oxo-dodecanoic acid +5.554 2-oxo-dodecanoic acid [ C12 H22 O3, overall=61.15, db=61.15, METLIN ID=35780 ] 2-oxo-dodecanoic acid +5.554 + 231.1843 5.554 61.15 (232.1916, 5679.53)(233.1951, 1547.51) FindByMolecularFeature C12 H22 O3 1
2-oxo-dodecanoic acid +6.842 2-oxo-dodecanoic acid [ C12 H22 O3, overall=47.62, db=47.62, METLIN ID=35780 ] 2-oxo-dodecanoic acid +6.842 + 214.1573 6.842 47.62 (215.1648, 1743.37)(232.1907, 1793.45) FindByMolecularFeature C12 H22 O3 1
2-oxo-heneicosanoic acid 2-oxo-heneicosanoic acid [ C21 H40 O3, overall=79.24, db=79.24, Lipid ID=LMFA01060135, METLIN ID=74773 ] 2-oxo-heneicosanoic acid + 340.2976 13.602 79.24 (341.3048, 6019.56)(342.3077, 1687.77) FindByMolecularFeature C21 H40 O3 1 LMFA01060135
2-Oxosuberate +1.099 2-Oxosuberate [ C8 H12 O5, overall=44.06, db=44.06, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate +1.099 + 188.0691 1.099 44.06 C16589 (189.0766, 3249.32)(206.1023, 1612.31) FindByMolecularFeature C8 H12 O5 1
2-Oxosuberate +1.629 2-Oxosuberate [ C8 H12 O5, overall=47.00, db=47.00, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate +1.629 + 188.068 1.629 47 C16589 (189.0754, 2165.12)(394.1693, 1432.1) FindByMolecularFeature C8 H12 O5 1
2-Oxosuberate +3.993 2-Oxosuberate [ C8 H12 O5, overall=45.51, db=45.51, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate +3.993 + 188.0691 3.993 45.51 C16589 (171.0661, 3299.74)(211.058, 3352.76)(189.0764, 3469.01) FindByMolecularFeature C8 H12 O5 1
2-Oxosuberate -1.385 2-Oxosuberate [ C8 H12 O5, overall=47.62, db=47.62, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate -1.385 - 188.0682 1.385 47.62 C16589 (375.1294, 878.58)(187.0601, 3479.35)(247.0826, 2672.78)(248.079, 996.5)(233.0667, 4766.0) FindByMolecularFeature C8 H12 O5 1
2-Oxosuberate -1.616 2-Oxosuberate [ C8 H12 O5, overall=47.62, db=47.62, KEGG ID=C16589, METLIN ID=71247 ] 2-Oxosuberate -1.616 - 188.069 1.616 47.62 C16589 (375.129, 598.83)(187.063, 1222.62)(233.0667, 1898.44) FindByMolecularFeature C8 H12 O5 1
2-Phenylbutyrolactone +11.496 2-Phenylbutyrolactone [ C10 H10 O2, overall=76.24, db=76.24, CAS ID=6836-98-2, METLIN ID=1824 ] 6836-98-2 2-Phenylbutyrolactone +11.496 + 162.0687 11.496 76.24 (163.076, 7663.19)(164.0796, 1294.69) FindByMolecularFeature C10 H10 O2 1
2-Phenylbutyrolactone +3.335 2-Phenylbutyrolactone [ C10 H10 O2, overall=43.32, db=43.32, CAS ID=6836-98-2, METLIN ID=1824 ] 6836-98-2 2-Phenylbutyrolactone +3.335 + 162.069 3.335 43.32 (180.1028, 5707.34)(325.1454, 1134.18) FindByMolecularFeature C10 H10 O2 1
2-Phenylbutyrolactone +5.028 2-Phenylbutyrolactone [ C10 H10 O2, overall=46.52, db=46.52, CAS ID=6836-98-2, METLIN ID=1824 ] 6836-98-2 2-Phenylbutyrolactone +5.028 + 162.0687 5.028 46.52 (163.0758, 3589.51)(342.1716, 2934.25) FindByMolecularFeature C10 H10 O2 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=47.45, db=47.45, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- + 248.1516 1.63 47.45 (271.1399, 2113.46)(266.1861, 2708.41) FindByMolecularFeature C14 H20 N2 O2 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +1.397 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=24.08, db=24.08, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +1.397 + 248.1504 1.397 24.08 (271.1389, 2723.06)(266.1865, 1245.61) FindByMolecularFeature C14 H20 N2 O2 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.004 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=71.28, db=71.28, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.004 + 265.1795 3.004 71.28 (266.1868, 6941.59)(267.1883, 1723.63) FindByMolecularFeature C14 H20 N2 O2 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.038 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=81.56, db=81.56, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.038 + 248.1525 3.038 81.56 (249.1598, 7621.04)(250.1633, 1580.72) FindByMolecularFeature C14 H20 N2 O2 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.472 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=44.40, db=44.40, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +3.472 + 248.1525 3.472 44.4 (271.14, 1732.08)(266.1872, 3213.66) FindByMolecularFeature C14 H20 N2 O2 1
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +5.109 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=83.79, db=83.79, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- +5.109 + 248.1532 5.109 83.79 (249.1605, 20149.64)(250.1638, 3573.21) FindByMolecularFeature C14 H20 N2 O2 1
2-Propylmalate 2-Propylmalate [ C7 H12 O5, overall=47.62, db=47.62, CAS ID=, KEGG ID=C05994, METLIN ID=63240 ] 2-Propylmalate - 176.0687 1.377 47.62 C05994 (397.1325, 616.32)(175.0622, 981.43)(235.0823, 1100.37) FindByMolecularFeature C7 H12 O5 1
2-Propynal 2-Propynal [ C3 H2 O, overall=47.59, db=47.59, CAS ID=624-67-9, KEGG ID=C05985, METLIN ID=66341 ] 624-67-9 2-Propynal + 54.0107 1.397 47.59 C05985 (55.0182, 1628.59)(126.0549, 1866.21) FindByMolecularFeature C3 H2 O 1
2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +1.621 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole [ C16 H16 N2 S, overall=44.20, db=44.20, KEGG ID=C11571, METLIN ID=69104 ] 2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole +1.621 + 268.1052 1.621 44.2 C11571 (269.1158, 1333.04)(286.1382, 3001.19) FindByMolecularFeature C16 H16 N2 S 1
2-Pyridyl hydroxymethane sulfonic acid -1.217 2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=74.92, db=74.92, KEGG ID=C11327, METLIN ID=68992 ] 2-Pyridyl hydroxymethane sulfonic acid -1.217 - 189.0095 1.217 74.92 C11327 (188.0022, 8088.88)(189.0045, 892.82) FindByMolecularFeature C6 H7 N O4 S 1
2-Pyridylethanol 2-Pyridylethanol [ C7 H9 N O, overall=83.19, db=83.19, CAS ID=103-74-2, METLIN ID=1310 ] 103-74-2 2-Pyridylethanol + 123.0684 1.674 83.19 (124.0757, 21325.52)(125.0788, 2547.8) FindByMolecularFeature C7 H9 N O 1
2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl- 2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl- [ C22 H26 N2 O2, overall=57.51, db=57.51, CAS ID=42595-90-4, METLIN ID=2439 ] 42595-90-4 2-Pyrrolidinone, 4-(2-morpholinoethyl)-3,3-diphenyl- + 186.0919 3.17 57.51 (187.1008, 2263.15)(373.1894, 2688.75)(374.1931, 1350.93) FindByMolecularFeature C22 H26 N2 O2 1
2R-aminoheptanoic acid +0.95 2R-aminoheptanoic acid [ C7 H15 N O2, overall=54.41, db=54.41, METLIN ID=35932 ] 2R-aminoheptanoic acid +0.95 + 145.1102 0.95 54.41 (146.1175, 208503.17)(147.1168, 40945.66) FindByMolecularFeature C7 H15 N O2 1
2-Succinylbenzoate 2-Succinylbenzoate [ C11 H10 O5, overall=53.52, db=53.52, CAS ID=, KEGG ID=C02730, METLIN ID=63982 ] 2-Succinylbenzoate + 239.0812 1.818 53.52 C02730 (240.0885, 6878.39)(241.0892, 1636.2) FindByMolecularFeature C11 H10 O5 1
2-tridecenal 2-tridecenal [ C13 H24 O, overall=11.76, db=11.76, Lipid ID=LMFA06000075, METLIN ID=75352 ] 2-tridecenal + 196.1856 10.611 11.76 (219.1756, 2384.38)(197.1906, 1929.07) FindByMolecularFeature C13 H24 O 1 LMFA06000075
2-undecenal 2-undecenal [ C11 H20 O, overall=47.62, db=47.62, Lipid ID=LMFA06000065, METLIN ID=75343 ] 2-undecenal + 186.162 8.504 47.62 (169.1587, 2988.64)(187.1693, 1561.54) FindByMolecularFeature C11 H20 O 1 LMFA06000065
3-(1-Carboxyvinyloxy)anthranilate +4.124 3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=30.49, db=30.49, KEGG ID=C19686, METLIN ID=73296 ] 3-(1-Carboxyvinyloxy)anthranilate +4.124 + 223.0506 4.124 30.49 C19686 (224.056, 1662.8)(241.0847, 12947.58)(242.093, 2490.07)(243.0846, 1941.68) FindByMolecularFeature C10 H9 N O5 1
3-(2'-Methylthio)ethylmalic acid 3-(2'-Methylthio)ethylmalic acid [ C7 H12 O5 S, overall=74.85, db=74.85, CAS ID=, KEGG ID=C17212, METLIN ID=64492 ] 3-(2'-Methylthio)ethylmalic acid - 254.0459 3.23 74.85 C17212 (253.0386, 8204.21)(254.0417, 978.44) FindByMolecularFeature C7 H12 O5 S 1
3-(3,4-Dihydroxyphenyl)lactate 3-(3,4-Dihydroxyphenyl)lactate [ C9 H10 O5, overall=51.65, db=51.65, CAS ID=, KEGG ID=C01207, METLIN ID=63515 ] 3-(3,4-Dihydroxyphenyl)lactate - 198.0537 3.195 51.65 C01207 (197.0465, 2600.67)(198.0465, 762.35) FindByMolecularFeature C9 H10 O5 1
3-(4-Chlorophenyl)-2H-1-benzopyran-2-one 3-(4-Chlorophenyl)-2H-1-benzopyran-2-one [ C15 H9 Cl O2, overall=43.90, db=43.90, KEGG ID=C15189, METLIN ID=70678 ] 3-(4-Chlorophenyl)-2H-1-benzopyran-2-one - 316.0482 0.941 43.9 C15189 (315.0409, 41371.82)(316.0437, 5374.79) FindByMolecularFeature C15 H9 Cl O2 1
3-(N-Nitrosomethylamino)propionaldehyde 3-(N-Nitrosomethylamino)propionaldehyde [ C4 H8 N2 O2, overall=53.18, db=53.18, CAS ID=85502-23-4, KEGG ID=C19484, METLIN ID=73178 ] 85502-23-4 3-(N-Nitrosomethylamino)propionaldehyde + 116.0611 1.395 53.18 C19484 (139.0504, 63632.41)(140.054, 5013.95)(250.1541, 1540.64) FindByMolecularFeature C4 H8 N2 O2 1
3-(N-Nitrosomethylamino)propionitrile +1.237 3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=77.13, db=77.13, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ] 60153-49-3 3-(N-Nitrosomethylamino)propionitrile +1.237 + 113.059 1.237 77.13 C19280 (114.0663, 17362.16)(115.0722, 1295.2) FindByMolecularFeature C4 H7 N3 O 1
3-(N-Nitrosomethylamino)propionitrile -1.041 3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=68.33, db=68.33, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ] 60153-49-3 3-(N-Nitrosomethylamino)propionitrile -1.041 - 113.0585 1.041 68.33 C19280 (112.0513, 13470.01)(113.0551, 824.99)(114.0561, 3796.35) FindByMolecularFeature C4 H7 N3 O 1
3-(Pyrazol-1-yl)-L-alanine -0.877 3-(Pyrazol-1-yl)-L-alanine [ C6 H9 N3 O2, overall=87.76, db=87.76, CAS ID=10162-27-3, KEGG ID=C01162, METLIN ID=65565 ] 10162-27-3 3-(Pyrazol-1-yl)-L-alanine -0.877 - 155.0695 0.877 87.76 C01162 (154.0622, 14575.82)(155.065, 1144.04) FindByMolecularFeature C6 H9 N3 O2 1
3,3-Bis(4-hydroxyphenyl)pentane 3,3-Bis(4-hydroxyphenyl)pentane [ C17 H20 O2, overall=65.77, db=65.77, KEGG ID=C15206, METLIN ID=70693 ] 3,3-Bis(4-hydroxyphenyl)pentane + 278.1288 3.3 65.77 C15206 (279.1361, 7574.87)(280.1402, 2305.95) FindByMolecularFeature C17 H20 O2 1
3,3-Bis(4-hydroxyphenyl)pentane +3.656 3,3-Bis(4-hydroxyphenyl)pentane [ C17 H20 O2, overall=69.40, db=69.40, KEGG ID=C15206, METLIN ID=70693 ] 3,3-Bis(4-hydroxyphenyl)pentane +3.656 + 256.1466 3.656 69.4 C15206 (279.1353, 8271.73)(280.1388, 2458.61)(257.1573, 1562.44) FindByMolecularFeature C17 H20 O2 1
3,3'-Dimethoxybenzidine 3,3'-Dimethoxybenzidine [ C14 H16 N2 O2, overall=44.90, db=44.90, CAS ID=119-90-4, KEGG ID=C19231, METLIN ID=72954 ] 119-90-4 3,3'-Dimethoxybenzidine + 244.1226 6.7 44.9 C19231 (245.1299, 4359.17)(246.1346, 1574.95) FindByMolecularFeature C14 H16 N2 O2 1
3,3-Dimethyl-butanoic acid 3,3-Dimethyl-butanoic acid [ C6 H12 O2, overall=41.37, db=41.37, Lipid ID=LMFA01020079, CAS ID=1070-83-3, METLIN ID=4480 ] 1070-83-3 3,3-Dimethyl-butanoic acid + 116.0851 5.03 41.37 (255.1609, 1773.18)(117.092, 2640.47) FindByMolecularFeature C6 H12 O2 1 LMFA01020079
3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone 3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone [ C16 H16 O6, overall=65.16, db=65.16, Lipid ID=LMPK12120578, METLIN ID=52380 ] 3,4,4',alpha-Tetrahydroxy-2'-methoxydihydrochalcone + 304.0923 3.742 65.16 (305.0996, 9124.9)(306.1043, 2019.24) FindByMolecularFeature C16 H16 O6 1 LMPK12120578
3,4-Dihydroxy-3,4-dihydro-9-fluorenone 3,4-Dihydroxy-3,4-dihydro-9-fluorenone [ C13 H10 O3, overall=85.23, db=85.23, KEGG ID=C07722, METLIN ID=66726 ] 3,4-Dihydroxy-3,4-dihydro-9-fluorenone + 231.0901 5.809 85.23 C07722 (232.0974, 12835.85)(233.1009, 1801.64) FindByMolecularFeature C13 H10 O3 1
3,4-Dihydroxyrottlerin 3,4-Dihydroxyrottlerin [ C30 H28 O10, overall=58.51, db=58.51, Lipid ID=LMPK12120269, METLIN ID=52072 ] 3,4-Dihydroxyrottlerin - 594.1757 6.931 58.51 (593.1684, 2940.32)(594.1722, 1315.78) FindByMolecularFeature C30 H28 O10 1 LMPK12120269
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +11.105 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=74.54, db=74.54, 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 +11.105 + 280.1659 11.105 74.54 C19417 (303.1556, 1303.67)(281.1731, 12249.85)(282.1762, 2815.33)(283.1798, 1359.27) FindByMolecularFeature C16 H24 O4 1
3,5-Dichloro-2-methylmuconolactone 3,5-Dichloro-2-methylmuconolactone [ C7 H6 Cl2 O4, overall=47.72, db=47.72, KEGG ID=C18308, METLIN ID=72144 ] 3,5-Dichloro-2-methylmuconolactone + 223.9671 0.841 47.72 C18308 (246.9551, 1264.14)(242.0011, 7510.82)(243.003, 3173.37)(243.9973, 3023.09) FindByMolecularFeature C7 H6 Cl2 O4 1
3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone 3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone [ C19 H16 O9, overall=70.21, db=70.21, Lipid ID=LMPK12113348, METLIN ID=51760 ] 3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone - 388.0805 3.261 70.21 (387.0732, 4453.6)(388.077, 1179.43)(389.0772, 1002.48) FindByMolecularFeature C19 H16 O9 1 LMPK12113348
3,5-Dinitroguaiacol 3,5-Dinitroguaiacol [ C7 H6 N2 O6, overall=62.94, db=62.94, CAS ID=63975-57-5, KEGG ID=C17101, METLIN ID=71560 ] 63975-57-5 3,5-Dinitroguaiacol - 214.0222 6.876 62.94 C17101 (213.0149, 6298.11)(214.018, 1392.72) FindByMolecularFeature C7 H6 N2 O6 1
3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol 3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol [ C22 H26 O6, overall=42.43, db=42.43, Lipid ID=LMPK12020216, METLIN ID=47432 ] 3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol + 403.2032 1.629 42.43 (404.2105, 3851.27)(405.2141, 1357.5) FindByMolecularFeature C22 H26 O6 1 LMPK12020216
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl [ C19 H22 N2 O8, overall=34.91, db=34.91, CAS ID=, METLIN ID=1557 ] 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxy-2-methylpropyl - 406.14 3.416 34.91 (405.1328, 1023.57)(451.1382, 3087.54) FindByMolecularFeature C19 H22 N2 O8 1
3,6,8-Trimethylallantoin +2.513 3,6,8-Trimethylallantoin [ C7 H12 N4 O3, overall=45.39, db=45.39, CAS ID=42794-72-9, KEGG ID=C16362, METLIN ID=64464 ] 42794-72-9 3,6,8-Trimethylallantoin +2.513 + 200.0917 2.513 45.39 C16362 (223.0811, 3488.63)(201.0989, 9300.09) FindByMolecularFeature C7 H12 N4 O3 1
3,6,8-Trimethylallantoin +3.46 3,6,8-Trimethylallantoin [ C7 H12 N4 O3, overall=46.33, db=46.33, CAS ID=42794-72-9, KEGG ID=C16362, METLIN ID=64464 ] 42794-72-9 3,6,8-Trimethylallantoin +3.46 + 200.0904 3.46 46.33 C16362 (201.0977, 3702.98)(401.188, 2835.55) FindByMolecularFeature C7 H12 N4 O3 1
3,6-dioxo-decanoic acid +4.007 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=74.45, db=74.45, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +4.007 + 217.1317 4.007 74.45 (218.139, 12056.82)(219.1413, 2231.89) FindByMolecularFeature C10 H16 O4 1 LMFA01060079
3,6-dioxo-decanoic acid -6.607 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=72.11, db=72.11, METLIN ID=35769 ] 3,6-dioxo-decanoic acid -6.607 - 200.1044 6.607 72.11 (199.0971, 2801.65)(200.0998, 522.01) FindByMolecularFeature C10 H16 O4 1
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.724 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=69.31, db=69.31, METLIN ID=42939 ] 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.724 - 400.2267 7.724 69.31 (399.2194, 2466.08)(400.2225, 804.93) FindByMolecularFeature C24 H32 O5 1
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.979 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=74.61, db=74.61, METLIN ID=42939 ] 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid -7.979 - 400.2266 7.979 74.61 (399.2193, 8221.55)(400.2232, 2264.44) FindByMolecularFeature C24 H32 O5 1
3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid [ C24 H38 O5, overall=67.06, db=67.06, METLIN ID=42917 ] 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid - 406.2698 7.101 67.06 (405.2625, 3237.7)(406.2662, 1030.97) FindByMolecularFeature C24 H38 O5 1
3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid 3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid [ C24 H36 O5, overall=65.35, db=65.35, METLIN ID=42915 ] 3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid + 426.2366 12.921 65.35 (427.2439, 5280.03)(428.2495, 2394.8)(429.2527, 1341.89) FindByMolecularFeature C24 H36 O5 1
3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid +12.755 3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid [ C24 H36 O5, overall=75.06, db=75.06, METLIN ID=42915 ] 3?,11-Dihydroxy-12-oxo-5?-chol-9(11)-en-24-oic Acid +12.755 + 426.2383 12.755 75.06 (427.2456, 6572.44)(428.249, 2185.69) FindByMolecularFeature C24 H36 O5 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.118 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=47.47, db=47.47, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +10.118 + 390.2777 10.118 47.47 C11637 (413.2681, 2020.47)(408.3106, 2632.07) FindByMolecularFeature C24 H38 O4 1
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.735 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=58.63, db=58.63, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +13.735 + 390.2777 13.735 58.63 C11637 (391.285, 5008.82)(392.2885, 2649.99) FindByMolecularFeature C24 H38 O4 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.738 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=75.58, db=75.58, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid +9.738 + 392.292 9.738 75.58 (807.5739, 3735.06)(808.5793, 1878.26)(410.3257, 6313.88)(411.3292, 2051.21) FindByMolecularFeature C24 H40 O4 1
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.662 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=95.05, db=95.05, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -9.662 - 392.2913 9.662 95.05 (391.284, 68502.75)(392.2875, 18204.36)(393.2903, 2519.53)(437.2893, 6393.66)(438.2929, 1840.66) FindByMolecularFeature C24 H40 O4 1
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +10.043 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=80.19, db=80.19, METLIN ID=43065 ] 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +10.043 + 448.3184 10.043 80.19 (471.3063, 1685.46)(466.3523, 10946.67)(467.3558, 3309.63) FindByMolecularFeature C27 H44 O5 1
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=48.89, db=48.89, METLIN ID=42712 ] 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid + 424.2807 13.079 48.89 (425.288, 2950.73)(426.2905, 1812.73) FindByMolecularFeature C24 H40 O6 1
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -7.139 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=72.49, db=72.49, METLIN ID=42712 ] 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -7.139 - 470.2862 7.139 72.49 (469.279, 8525.38)(470.2822, 2502.32) FindByMolecularFeature C24 H40 O6 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +6.852 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=65.69, db=65.69, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +6.852 + 428.2543 6.852 65.69 (411.2477, 1739.04)(429.2632, 4774.01)(430.2665, 1581.55) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.214 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=45.55, db=45.55, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.214 + 406.2723 7.214 45.55 (429.263, 1792.67)(407.2783, 2319.94) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.381 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=47.59, db=47.59, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.381 + 406.2719 7.381 47.59 (429.2613, 2805.4)(407.2791, 5243.65) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.918 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=47.30, db=47.30, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +7.918 + 406.2709 7.918 47.3 (429.2583, 1584.06)(424.3054, 3273.04) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.254 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=47.20, db=47.20, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +8.254 + 406.2716 8.254 47.2 (429.2608, 2028.7)(407.2788, 4814.46) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -6.845 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=90.51, db=90.51, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -6.845 - 466.2912 6.845 90.51 (465.2839, 28872.26)(466.2871, 7876.38)(467.2894, 1560.93) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.36 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=68.94, db=68.94, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.36 - 466.2911 7.36 68.94 (465.2839, 5348.32)(466.2877, 1767.45) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.794 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=43.85, db=43.85, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.794 - 406.2707 7.794 43.85 (405.2634, 1458.05)(451.2689, 1528.91) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.796 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=67.53, db=67.53, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -7.796 - 452.279 7.796 67.53 (451.2717, 5754.92)(452.2728, 1981.36) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.187 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=77.65, db=77.65, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.187 - 452.2785 8.187 77.65 (451.2712, 3034.04)(452.275, 831.5) FindByMolecularFeature C24 H38 O5 1
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.94 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=73.80, db=73.80, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -8.94 - 452.2756 8.94 73.8 (451.2683, 4110.35)(452.272, 1092.2) FindByMolecularFeature C24 H38 O5 1
3?-Acetoxydeoxodihydrogedunin -6.337 3?-Acetoxydeoxodihydrogedunin [ C30 H40 O8, overall=75.21, db=75.21, CAS ID=, METLIN ID=43759 ] 3?-Acetoxydeoxodihydrogedunin -6.337 - 528.2732 6.337 75.21 (527.2659, 2281.24)(528.2678, 752.21) FindByMolecularFeature C30 H40 O8 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.644 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=47.58, db=47.58, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +9.644 + 388.2616 9.644 47.58 (411.2507, 4092.17)(389.269, 3429.45) FindByMolecularFeature C24 H36 O4 1
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.721 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=79.37, db=79.37, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid -9.721 - 388.26 9.721 79.37 (387.253, 3034.0)(388.2562, 822.14)(433.2566, 965.74) FindByMolecularFeature C24 H36 O4 1
3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene [ C15 H20 O, overall=31.56, db=31.56, CAS ID=, METLIN ID=43725 ] 3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene + 221.1073 1.626 31.56 (222.1132, 2866.28)(239.1427, 3096.49) FindByMolecularFeature C15 H20 O 1
3?-Hydroxy-5?-chol-7-en-24-oic Acid +13.603 3?-Hydroxy-5?-chol-7-en-24-oic Acid [ C24 H38 O3, overall=82.71, db=82.71, METLIN ID=42791 ] 3?-Hydroxy-5?-chol-7-en-24-oic Acid +13.603 + 396.264 13.603 82.71 (397.2712, 5754.79)(398.2753, 1558.14) FindByMolecularFeature C24 H38 O3 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.772 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=60.10, db=60.10, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +8.772 + 372.2668 8.772 60.1 (373.2741, 2405.06)(374.278, 1157.21) FindByMolecularFeature C24 H36 O3 1
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.728 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=82.01, db=82.01, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +9.728 + 372.2661 9.728 82.01 (355.2614, 8399.96)(356.2645, 2260.36)(373.2739, 26869.77)(374.2778, 7539.61) FindByMolecularFeature C24 H36 O3 1
3?-Hydroxydeoxydesacetoxy-7-Oxogedunin 3?-Hydroxydeoxydesacetoxy-7-Oxogedunin [ C26 H32 O6, overall=61.06, db=61.06, CAS ID=, METLIN ID=43788 ] 3?-Hydroxydeoxydesacetoxy-7-Oxogedunin + 457.2474 6.658 61.06 (458.2546, 3300.47)(459.2566, 1525.14) FindByMolecularFeature C26 H32 O6 1
3-?-Hydroxydeoxygedinin 3-?-Hydroxydeoxygedinin [ C28 H36 O6, overall=36.77, db=36.77, CAS ID=, METLIN ID=43685 ] 3-?-Hydroxydeoxygedinin - 468.2501 9.033 36.77 (467.2428, 2635.18)(468.2564, 1564.7) FindByMolecularFeature C28 H36 O6 1
301.7569@0.893 301.7569@0.893 - 301.7569 0.893 (648.5145, 6359.46)(649.5304, 2373.96)(650.5006, 10705.92)(651.5137, 1966.75)(300.7481, 4953.96) FindByMolecularFeature 1
303.1693@9.302 303.1693@9.302 + 303.1693 9.302 (304.1766, 5030.74)(305.1768, 2070.77) FindByMolecularFeature 1
303.7527@0.892 303.7527@0.892 - 303.7527 0.892 (652.5037, 5406.98)(653.5221, 3023.98)(654.5098, 4947.2)(302.7455, 1425.07) FindByMolecularFeature 1
304.2965@12.533 304.2965@12.533 + 304.2965 12.533 (305.3037, 9522.24)(306.3016, 3828.2) FindByMolecularFeature 1
304.9187@0.832 304.9187@0.832 - 304.9187 0.832 (303.9114, 14135.18)(304.9116, 7282.81)(305.9103, 3329.22) FindByMolecularFeature 1
306.1417@1.282 306.1417@1.282 + 306.1417 1.282 (307.1489, 3894.07)(308.1411, 1790.64) FindByMolecularFeature 1
311.7839@0.886 311.7839@0.886 - 311.7839 0.886 (668.5645, 2887.02)(310.779, 738.33) FindByMolecularFeature 1
322.075@3.407 322.075@3.407 - 322.075 3.407 (321.0678, 1840.21)(322.0698, 834.97)(323.0648, 863.89) FindByMolecularFeature 1
322.1391@1.149 322.1391@1.149 + 322.1391 1.149 (323.1464, 5501.37)(324.1374, 2367.12) FindByMolecularFeature 1
322.7859@0.899 322.7859@0.899 + 322.7859 0.899 (340.8187, 3675.99)(646.5837, 2246.04) FindByMolecularFeature 1
325.1832@1.397 325.1832@1.397 + 325.1832 1.397 (326.1905, 6636.73)(327.1995, 3159.72)(328.1851, 6284.04) FindByMolecularFeature 1
327.7659@0.897 327.7659@0.897 - 327.7659 0.897 (700.535, 2312.49)(326.7586, 54903.47) FindByMolecularFeature 1
327.9252@0.842 327.9252@0.842 + 327.9252 0.842 (328.9324, 3830.33)(329.9324, 1602.66)(330.9301, 1408.42) FindByMolecularFeature 1
335.157@3.185 335.157@3.185 + 335.157 3.185 (336.1642, 3224.2)(337.1673, 1454.66)(338.1558, 1949.96) FindByMolecularFeature 1
339.2067@6.69 339.2067@6.69 + 339.2067 6.69 (340.214, 3697.08)(341.223, 1656.48) FindByMolecularFeature 1
339.9801@0.834 339.9801@0.834 + 339.9801 0.834 (340.9874, 3912.25)(341.9921, 2140.73)(342.9828, 3364.57) FindByMolecularFeature 1
349.3201@12.743 349.3201@12.743 + 349.3201 12.743 (350.3273, 2509.89)(351.3293, 1241.18) FindByMolecularFeature 1
349.7292@0.889 349.7292@0.889 - 349.7292 0.889 (744.4556, 6134.35)(745.4512, 4867.07)(746.4579, 5274.35)(348.7242, 1517.48) FindByMolecularFeature 1
351.0586@0.962 351.0586@0.962 - 351.0586 0.962 (350.0513, 2349.5)(351.0481, 1489.78) FindByMolecularFeature 1
355.7638@0.895 355.7638@0.895 + 355.7638 0.895 (734.5126, 2477.65)(356.7726, 2436.15) FindByMolecularFeature 1
355.9223@0.835 355.9223@0.835 + 355.9223 0.835 (356.9296, 6538.46)(357.9283, 2437.29) FindByMolecularFeature 1
359.7165@0.895 359.7165@0.895 - 359.7165 0.895 (778.449, 2832.88)(779.4396, 1930.75)(780.4294, 3639.73)(358.7072, 1267.0) FindByMolecularFeature 1
360.0404@0.961 360.0404@0.961 - 360.0404 0.961 (359.0331, 1910.05)(360.0353, 1053.23)(361.0344, 1098.05) FindByMolecularFeature 1
367.7487@6.134 367.7487@6.134 + 367.7487 6.134 (368.756, 49383.46)(369.758, 2801.32) FindByMolecularFeature 1
369.7534@0.889 369.7534@0.889 - 369.7534 0.889 (784.5038, 2473.4)(368.748, 1122.88) FindByMolecularFeature 1
370.1799@3.409 370.1799@3.409 + 370.1799 3.409 (371.1872, 3147.0)(372.1767, 2366.92) FindByMolecularFeature 1
371.736@5.569 371.736@5.569 + 371.736 5.569 (372.7433, 16781.63)(373.7447, 1601.07) FindByMolecularFeature 1
372.198@1.396 372.198@1.396 + 372.198 1.396 (373.2053, 8910.46)(374.2034, 3952.43)(375.2081, 3615.96) FindByMolecularFeature 1
373.1949@1.403 373.1949@1.403 + 373.1949 1.403 (374.2022, 5244.85)(375.1951, 2506.51) FindByMolecularFeature 1
373.2318@1.294 373.2318@1.294 + 373.2318 1.294 (374.2391, 5570.74)(375.2293, 2562.76) FindByMolecularFeature 1
374.7574@6.159 374.7574@6.159 + 374.7574 6.159 (375.7647, 389050.12)(376.7668, 22947.69) FindByMolecularFeature 1
378.9515@7.162 378.9515@7.162 - 378.9515 7.162 (377.9442, 1560.35)(378.9472, 634.8)(379.9411, 1722.46) FindByMolecularFeature 1
379.9002@5.988 379.9002@5.988 + 379.9002 5.988 (380.9074, 8599.7)(381.913, 2677.35) FindByMolecularFeature 1
381.3079@10.786 381.3079@10.786 + 381.3079 10.786 (382.3152, 2004.03)(383.3163, 1034.95) FindByMolecularFeature 1
387.2484@2.242 387.2484@2.242 + 387.2484 2.242 (388.2557, 2432.64)(389.2459, 1415.91) FindByMolecularFeature 1
388.9011@6.052 388.9011@6.052 + 388.9011 6.052 (389.9084, 5341.78)(390.9143, 1604.11) FindByMolecularFeature 1
397.7505@0.889 397.7505@0.889 - 397.7505 0.889 (396.7432, 7440.35)(397.7382, 994.99)(398.7391, 3494.37) FindByMolecularFeature 1
397.9345@0.841 397.9345@0.841 + 397.9345 0.841 (398.9417, 2661.89)(399.9394, 1803.84) FindByMolecularFeature 1
399.7435@0.896 399.7435@0.896 + 399.7435 0.896 (400.7501, 7161.15)(800.4985, 5512.76) FindByMolecularFeature 1
3-Acetamidopropanal +2.331 3-Acetamidopropanal [ C5 H9 N O2, overall=47.54, db=47.54, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +2.331 + 115.0633 2.331 47.54 C18170 (138.053, 1156.18)(116.0705, 8463.98) FindByMolecularFeature C5 H9 N O2 1
3-Acetylnerbowdine 3-Acetylnerbowdine [ C19 H23 N O6, overall=58.28, db=58.28, CAS ID=100196-22-3, KEGG ID=C08514, METLIN ID=67035 ] 100196-22-3 3-Acetylnerbowdine + 378.1779 4.172 58.28 C08514 (379.1852, 3722.77)(380.1894, 1537.87) FindByMolecularFeature C19 H23 N O6 1
3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid 3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid [ C24 H36 O5, overall=75.47, db=75.47, Lipid ID=LMST04010336, METLIN ID=84645 ] 3alpha,11-Dihydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid - 404.2548 8.423 75.47 (403.2475, 3078.96)(404.2517, 901.32) FindByMolecularFeature C24 H36 O5 1 LMST04010336
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -7.181 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=68.98, db=68.98, KEGG ID=C15272, METLIN ID=70748 ] 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -7.181 - 464.275 7.181 68.98 C15272 (463.2678, 3151.0)(464.2725, 943.44) FindByMolecularFeature C25 H38 O5 1
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -9.231 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=76.38, db=76.38, KEGG ID=C15272, METLIN ID=70748 ] 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -9.231 - 418.2705 9.231 76.38 C15272 (417.2633, 3445.11)(418.2662, 833.81) FindByMolecularFeature C25 H38 O5 1
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide [ C27 H44 O8, overall=64.18, db=64.18, KEGG ID=C03033, METLIN ID=61668, HMP ID=HMDB10352 ] 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide + 496.3049 5.782 64.18 C03033 (497.3122, 17795.36)(498.3139, 3191.06) FindByMolecularFeature C27 H44 O8 1 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=77.35, db=77.35, Lipid ID=LMST04010274, METLIN ID=84587 ] 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid - 422.2657 7.217 77.35 (421.2585, 3335.27)(422.262, 977.27) FindByMolecularFeature C24 H38 O6 1 LMST04010274
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid -8.125 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid [ C24 H38 O6, overall=73.95, db=73.95, Lipid ID=LMST04010274, METLIN ID=84587 ] 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid -8.125 - 422.265 8.125 73.95 (421.2578, 11355.44)(422.2614, 3231.61) FindByMolecularFeature C24 H38 O6 1 LMST04010274
3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=71.12, db=71.12, Lipid ID=LMST04030210, METLIN ID=84898 ] 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid + 483.3555 9.549 71.12 (484.3627, 4194.47)(485.3653, 1566.86) FindByMolecularFeature C27 H46 O6 1 LMST04030210
3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid [ C26 H42 O5, overall=57.48, db=57.48, Lipid ID=LMST04030199, METLIN ID=84887 ] 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid + 434.3035 9.241 57.48 (417.2993, 1254.56)(435.311, 2545.52)(436.3122, 1265.09) FindByMolecularFeature C26 H42 O5 1 LMST04030199
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=79.53, db=79.53, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide + 466.2562 6.653 79.53 (467.2635, 8561.88)(468.2677, 2067.01) FindByMolecularFeature C25 H38 O8 1 LMST05010001
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +6.66 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=80.74, db=80.74, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +6.66 + 488.2387 6.66 80.74 (489.246, 4380.07)(490.2494, 1187.94) FindByMolecularFeature C25 H38 O8 1 LMST05010001
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +7.139 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=73.57, db=73.57, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +7.139 + 466.2563 7.139 73.57 (449.2513, 2301.08)(489.2461, 2567.26)(467.2637, 9231.43)(468.2677, 3152.99) FindByMolecularFeature C25 H38 O8 1 LMST05010001
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +8.143 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=79.00, db=79.00, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +8.143 + 466.257 8.143 79 (489.246, 18217.01)(490.2499, 5151.85)(467.2644, 21173.99)(468.2673, 6213.38) FindByMolecularFeature C25 H38 O8 1 LMST05010001
3-Amino-L-Tyrosine +2.412 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=46.48, db=46.48, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine +2.412 + 196.0854 2.412 46.48 (197.0931, 1824.24)(214.1191, 7623.88) FindByMolecularFeature C9 H12 N2 O3 1
3-Amino-L-Tyrosine +2.477 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=96.91, db=96.91, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine +2.477 + 213.1121 2.477 96.91 (214.1194, 119228.13)(215.1223, 12966.23)(216.1242, 1724.78) FindByMolecularFeature C9 H12 N2 O3 1
3-Amino-L-Tyrosine +4.35 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=58.99, db=58.99, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine +4.35 + 196.0841 4.35 58.99 (197.0913, 7023.08)(198.0938, 1801.66) FindByMolecularFeature C9 H12 N2 O3 1
3-Aminoquinoline 3-Aminoquinoline [ C9 H8 N2, overall=43.62, db=43.62, CAS ID=580-17-6, METLIN ID=4108 ] 580-17-6 3-Aminoquinoline + 144.0694 1.635 43.62 (167.0588, 3842.99)(289.1429, 1217.21) FindByMolecularFeature C9 H8 N2 1
3b,16a-Dihydroxyandrostenone sulfate -5.864 3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=58.38, db=58.38, Lipid ID=LMST05020022, METLIN ID=57974 ] 3b,16a-Dihydroxyandrostenone sulfate -5.864 - 430.1653 5.864 58.38 (429.158, 2221.84)(430.1609, 876.99) FindByMolecularFeature C19 H28 O6 S 1 LMST05020022
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=75.95, db=75.95, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol + 455.3246 9.379 75.95 (456.3319, 4048.21)(457.3348, 1349.12) FindByMolecularFeature C25 H42 O6 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.001 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=67.66, db=67.66, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.001 - 438.2962 9.001 67.66 (437.2889, 4119.29)(438.2923, 1364.82) FindByMolecularFeature C25 H42 O6 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.228 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=76.25, db=76.25, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.228 - 438.2967 9.228 76.25 (437.2894, 4902.27)(438.2924, 1281.63) FindByMolecularFeature C25 H42 O6 1
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.657 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=93.66, db=93.66, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -9.657 - 438.2966 9.657 93.66 (437.2893, 17851.59)(438.2927, 5148.77)(439.2958, 1166.78) FindByMolecularFeature C25 H42 O6 1
3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole [ C10 H13 N O8, overall=35.91, db=35.91, KEGG ID=C11107, METLIN ID=68848 ] 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole - 275.0658 0.951 35.91 C11107 (274.0579, 1321.34)(320.0642, 6078.01) FindByMolecularFeature C10 H13 N O8 1
3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone 3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone [ C18 H17 Br O5, overall=56.53, db=56.53, Lipid ID=LMPK12120312, METLIN ID=52115 ] 3'-Bromo-6'-hydroxy-2',4,4'-trimethoxychalcone + 392.027 1.873 56.53 (393.0343, 8405.81)(394.0369, 1941.43) FindByMolecularFeature C18 H17 Br O5 1 LMPK12120312
3-Buten-1-amine 3-Buten-1-amine [ C4 H9 N, overall=43.98, db=43.98, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine + 71.0736 0.817 43.98 C12244 (72.0806, 3281.05)(160.1815, 3615.28) FindByMolecularFeature C4 H9 N 1
3-Buten-1-amine +1.334 3-Buten-1-amine [ C4 H9 N, overall=47.61, db=47.61, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +1.334 + 89.0841 1.334 47.61 C12244 (72.0808, 3321.86)(90.0917, 624.23) FindByMolecularFeature C4 H9 N 1
3-Chlorophenol 3-Chlorophenol [ C6 H5 Cl O, overall=26.67, db=26.67, CAS ID=108-43-0, KEGG ID=C14270, METLIN ID=69929 ] 108-43-0 3-Chlorophenol + 128.0007 0.842 26.67 C14270 (129.0081, 3048.85)(257.0076, 2285.38) FindByMolecularFeature C6 H5 Cl O 1
3-cis-Hydroxyglipizide 3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=69.60, db=69.60, CAS ID=38207-37-3, METLIN ID=3122 ] 38207-37-3 3-cis-Hydroxyglipizide - 521.1937 3.252 69.6 (520.1864, 5599.56)(521.1889, 1363.76) FindByMolecularFeature C21 H27 N5 O5 S 1
3-cis-Hydroxyglipizide -3.581 3-cis-Hydroxyglipizide [ C21 H27 N5 O5 S, overall=62.65, db=62.65, CAS ID=38207-37-3, METLIN ID=3122 ] 38207-37-3 3-cis-Hydroxyglipizide -3.581 - 521.1943 3.581 62.65 (520.187, 3859.3)(521.1926, 1255.68) FindByMolecularFeature C21 H27 N5 O5 S 1
3-Deazaneplanocin A +1.356 3-Deazaneplanocin A [ C12 H14 N4 O3, overall=77.01, db=77.01, CAS ID=102052-95-9, METLIN ID=64841 ] 102052-95-9 3-Deazaneplanocin A +1.356 + 279.1322 1.356 77.01 (280.1394, 12945.4)(281.1405, 2212.26) FindByMolecularFeature C12 H14 N4 O3 1
3-Dehydrocarnitine +4.459 3-Dehydrocarnitine [ C7 H14 N O3, overall=40.33, db=40.33, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +4.459 + 159.0913 4.459 40.33 C02636 (182.0822, 1845.51)(160.098, 3546.27) FindByMolecularFeature C7 H14 N O3 1
3-Deoxyestradiol 3-Deoxyestradiol [ C18 H24 O, overall=80.43, db=80.43, CAS ID=2529-64-8, KEGG ID=C14239, METLIN ID=69901 ] 2529-64-8 3-Deoxyestradiol + 278.1637 4.82 80.43 C14239 (279.171, 19886.49)(280.1738, 4370.06) FindByMolecularFeature C18 H24 O 1
3-Dimethylallyl-4-hydroxymandelic acid -6.972 3-Dimethylallyl-4-hydroxymandelic acid [ C13 H16 O4, overall=56.97, db=56.97, CAS ID=, KEGG ID=C12457, METLIN ID=64596 ] 3-Dimethylallyl-4-hydroxymandelic acid -6.972 - 236.1043 6.972 56.97 C12457 (235.097, 2486.65)(236.0996, 863.73) FindByMolecularFeature C13 H16 O4 1
3-Epihydroxymugineic acid 3-Epihydroxymugineic acid [ C12 H20 N2 O9, overall=24.20, db=24.20, KEGG ID=C15501, METLIN ID=70949 ] 3-Epihydroxymugineic acid + 371.1553 0.965 24.2 C15501 (354.1539, 2730.93)(372.1602, 2291.52) FindByMolecularFeature C12 H20 N2 O9 1
3-Epihydroxymugineic acid -3.674 3-Epihydroxymugineic acid [ C12 H20 N2 O9, overall=44.49, db=44.49, KEGG ID=C15501, METLIN ID=70949 ] 3-Epihydroxymugineic acid -3.674 - 396.1406 3.674 44.49 C15501 (395.1333, 2635.08)(396.136, 1009.69) FindByMolecularFeature C12 H20 N2 O9 1
3-Furoic acid 3-Furoic acid [ C5 H4 O3, overall=47.50, db=47.50, CAS ID=488-93-7, METLIN ID=5433, HMP ID=HMDB00444 ] 488-93-7 3-Furoic acid + 112.0161 1.398 47.5 (130.05, 14938.11)(225.0387, 1567.87) FindByMolecularFeature C5 H4 O3 1 HMDB00444
3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone +6.076 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone [ C30 H38 O5, overall=43.14, db=43.14, Lipid ID=LMPK12120523, METLIN ID=52326 ] 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone +6.076 + 495.3018 6.076 43.14 (496.3091, 13414.95)(497.312, 1984.08) FindByMolecularFeature C30 H38 O5 1 LMPK12120523
3-Guanidinopropanoate 3-Guanidinopropanoate [ C4 H9 N3 O2, overall=70.72, db=70.72, CAS ID=353-09-3, KEGG ID=C03065, METLIN ID=65896 ] 353-09-3 3-Guanidinopropanoate + 131.0698 1.019 70.72 C03065 (132.0771, 61486.07)(133.0795, 3400.12)(134.0813, 14399.15) FindByMolecularFeature C4 H9 N3 O2 1
3-Gymnomitren-15-al 3-Gymnomitren-15-al [ C15 H22 O, overall=70.08, db=70.08, METLIN ID=53572 ] 3-Gymnomitren-15-al + 240.148 2.475 70.08 (241.1553, 8455.31)(242.1586, 2096.78) FindByMolecularFeature C15 H22 O 1
3-hexenedial 3-hexenedial [ C6 H8 O2, overall=62.04, db=62.04, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial + 112.0525 1.399 62.04 (113.0598, 25943.59)(114.0585, 3745.51) FindByMolecularFeature C6 H8 O2 1 LMFA06000010
3-hexenedial +1.613 3-hexenedial [ C6 H8 O2, overall=58.84, db=58.84, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial +1.613 + 112.0528 1.613 58.84 (113.0601, 12123.05)(114.0617, 2299.3) FindByMolecularFeature C6 H8 O2 1 LMFA06000010
3-hexenedial +3.263 3-hexenedial [ C6 H8 O2, overall=61.79, db=61.79, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial +3.263 + 112.0532 3.263 61.79 (113.0605, 7896.15)(114.0636, 1443.39) FindByMolecularFeature C6 H8 O2 1 LMFA06000010
3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one 3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one [ C20 H26 O2, overall=61.18, db=61.18, KEGG ID=C15277, METLIN ID=70753 ] 3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one + 320.1745 5.673 61.18 C15277 (321.1818, 5598.36)(322.1871, 2063.22) FindByMolecularFeature C20 H26 O2 1
3-Hydroxy-1-indanone +5.62 3-Hydroxy-1-indanone [ C9 H8 O2, overall=46.70, db=46.70, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ] 26976-59-0 3-Hydroxy-1-indanone +5.62 + 126.0695 5.62 46.7 C07720 (149.0601, 3697.16)(127.0753, 3235.43) FindByMolecularFeature C9 H8 O2 1
3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.099 3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=73.27, db=73.27, KEGG ID=C04237, METLIN ID=34692 ] 3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.099 - 146.0582 4.099 73.27 C04237 (145.051, 6311.71)(146.0534, 842.78) FindByMolecularFeature C6 H10 O4 1
3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.482 3-hydroxy-3-methyl-2-oxo-pentanoic acid [ C6 H10 O4, overall=85.63, db=85.63, KEGG ID=C04237, METLIN ID=34692 ] 3-hydroxy-3-methyl-2-oxo-pentanoic acid -4.482 - 146.0578 4.482 85.63 C04237 (145.0505, 10471.61)(146.0539, 940.75) FindByMolecularFeature C6 H10 O4 1
3-Hydroxy-7-aminonitrazepam 3-Hydroxy-7-aminonitrazepam [ C15 H13 N3 O2, overall=43.49, db=43.49, CAS ID=22362-35-2, METLIN ID=1562 ] 22362-35-2 3-Hydroxy-7-aminonitrazepam + 125.0368 3.168 43.49 (143.0713, 2845.23)(268.107, 7662.29) FindByMolecularFeature C15 H13 N3 O2 1
3-Hydroxybenzyl alcohol 3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=46.34, db=46.34, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ] 620-24-6 3-Hydroxybenzyl alcohol + 124.0529 3.609 46.34 C03351 (125.06, 1800.75)(142.0867, 4698.47)(266.1401, 1385.91) FindByMolecularFeature C7 H8 O2 1
3-Hydroxybenzyl alcohol -5.822 3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=87.54, db=87.54, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ] 620-24-6 3-Hydroxybenzyl alcohol -5.822 - 124.0524 5.822 87.54 C03351 (123.0452, 16693.18)(124.0486, 1443.29) FindByMolecularFeature C7 H8 O2 1
3-Hydroxybiphenyl +4.923 3-Hydroxybiphenyl [ C12 H10 O, overall=73.90, db=73.90, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ] 580-51-8 3-Hydroxybiphenyl +4.923 + 187.1004 4.923 73.9 C14342 (188.1077, 10088.9)(189.1122, 1877.09) FindByMolecularFeature C12 H10 O 1
3-Hydroxy-DL-kynurenine 3-Hydroxy-DL-kynurenine [ C10 H12 N2 O4, overall=40.43, db=40.43, CAS ID=2147-61-7, KEGG ID=C02794, METLIN ID=365 ] 2147-61-7 3-Hydroxy-DL-kynurenine + 224.0807 1.193 40.43 C02794 (225.0883, 7257.55)(242.1132, 1679.58) FindByMolecularFeature C10 H12 N2 O4 1
3-hydroxy-dodecanedioic acid +1.624 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=70.84, db=70.84, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +1.624 + 246.1485 1.624 70.84 (247.1558, 13346.69)(248.1536, 2149.22) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +6.212 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=66.57, db=66.57, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +6.212 + 268.1291 6.212 66.57 (269.1364, 6914.37)(270.1399, 1722.65) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +6.415 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=69.98, db=69.98, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +6.415 + 246.148 6.415 69.98 (269.1368, 9571.02)(270.1418, 1860.58)(264.181, 5451.97)(265.1856, 1942.65)(493.3055, 7588.78) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +7.204 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=47.11, db=47.11, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +7.204 + 263.1743 7.204 47.11 (246.1717, 1569.97)(264.1809, 1674.25) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +7.348 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=36.97, db=36.97, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +7.348 + 246.1479 7.348 36.97 (247.1557, 2872.23)(264.1808, 1524.81) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +7.367 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=46.24, db=46.24, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +7.367 + 263.1736 7.367 46.24 (264.1809, 2288.74)(265.1782, 761.7) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid +7.812 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=51.81, db=51.81, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +7.812 + 263.1739 7.812 51.81 (264.1811, 3638.58)(265.181, 1275.02) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3-hydroxy-dodecanedioic acid -6.49 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=79.04, db=79.04, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid -6.49 - 246.1462 6.49 79.04 (245.1389, 5591.84)(246.1426, 1030.11) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089
3''-Hydroxy-geranylhydroquinone +1.286 3''-Hydroxy-geranylhydroquinone [ C16 H22 O3, overall=35.23, db=35.23, CAS ID=, KEGG ID=C18132, METLIN ID=64007 ] 3''-Hydroxy-geranylhydroquinone +1.286 + 284.1385 1.286 35.23 C18132 (285.1457, 3768.81)(286.1408, 1248.96) FindByMolecularFeature C16 H22 O3 1
3''-Hydroxy-geranylhydroquinone +3.132 3''-Hydroxy-geranylhydroquinone [ C16 H22 O3, overall=52.52, db=52.52, CAS ID=, KEGG ID=C18132, METLIN ID=64007 ] 3''-Hydroxy-geranylhydroquinone +3.132 + 284.1401 3.132 52.52 C18132 (285.1474, 4954.34)(286.141, 1535.09) FindByMolecularFeature C16 H22 O3 1
3-Hydroxyhexobarbital 3-Hydroxyhexobarbital [ C12 H16 N2 O4, overall=45.56, db=45.56, KEGG ID=C03068, METLIN ID=65899 ] 3-Hydroxyhexobarbital + 252.1114 1.015 45.56 C03068 (253.1193, 1674.39)(270.1451, 4414.28)(271.1417, 1443.64) FindByMolecularFeature C12 H16 N2 O4 1
3-Hydroxyhexobarbital +1.403 3-Hydroxyhexobarbital [ C12 H16 N2 O4, overall=38.92, db=38.92, KEGG ID=C03068, METLIN ID=65899 ] 3-Hydroxyhexobarbital +1.403 + 252.1107 1.403 38.92 C03068 (253.1205, 3168.71)(270.1433, 5904.18) FindByMolecularFeature C12 H16 N2 O4 1
3-Hydroxymethyltriazolopthalazinone 3-Hydroxymethyltriazolopthalazinone [ C11 H9 N3 O, overall=21.38, db=21.38, CAS ID=, METLIN ID=3167 ] 3-Hydroxymethyltriazolopthalazinone + 199.0719 3.224 21.38 (421.1333, 2604.05)(217.1056, 7411.53) FindByMolecularFeature C11 H9 N3 O 1
3-hydroxy-phenylglycol 3-hydroxy-phenylglycol [ C8 H10 O3, overall=86.38, db=86.38, CAS ID=20150-19-0, METLIN ID=733 ] 20150-19-0 3-hydroxy-phenylglycol - 154.0631 3.904 86.38 (153.0558, 6685.09)(154.0594, 711.44) FindByMolecularFeature C8 H10 O3 1
3-Hydroxyquinaldic acid 3-Hydroxyquinaldic acid [ C10 H7 N O3, overall=81.89, db=81.89, KEGG ID=C18621, METLIN ID=72415 ] 3-Hydroxyquinaldic acid + 189.0432 3.683 81.89 C18621 (190.0505, 13105.67)(191.0548, 1647.12) FindByMolecularFeature C10 H7 N O3 1
3-Hydroxystachydrine +0.946 3-Hydroxystachydrine [ C7 H14 N O3, overall=39.88, db=39.88, CAS ID=51795-35-8, KEGG ID=C10151, METLIN ID=68156 ] 51795-35-8 3-Hydroxystachydrine +0.946 + 142.0618 0.946 39.88 C10151 (165.0512, 2081.69)(160.0956, 16960.99) FindByMolecularFeature C7 H14 N O3 1
3-Hydroxystachydrine +3.933 3-Hydroxystachydrine [ C7 H14 N O3, overall=45.74, db=45.74, CAS ID=51795-35-8, KEGG ID=C10151, METLIN ID=68156 ] 51795-35-8 3-Hydroxystachydrine +3.933 + 142.0636 3.933 45.74 C10151 (143.0711, 2403.01)(160.0974, 8627.1) FindByMolecularFeature C7 H14 N O3 1
3-hydroxy-tetradecanedioic acid 3-hydroxy-tetradecanedioic acid [ C14 H26 O5, overall=82.31, db=82.31, Lipid ID=LMFA01170094, METLIN ID=74937, HMP ID=HMDB00394 ] 3-hydroxy-tetradecanedioic acid + 274.1784 3.296 82.31 (297.1681, 1747.57)(292.2121, 11825.62)(293.2148, 2305.59) FindByMolecularFeature C14 H26 O5 1 HMDB00394 LMFA01170094
3-Indolebutyric acid +3.703 3-Indolebutyric acid [ C12 H13 N O2, overall=45.79, db=45.79, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ] 133-32-4 3-Indolebutyric acid +3.703 + 203.0968 3.703 45.79 C11284 (204.1041, 4253.92)(205.103, 1438.23) FindByMolecularFeature C12 H13 N O2 1 HMDB02096
3-Indolebutyric acid +5.205 3-Indolebutyric acid [ C12 H13 N O2, overall=53.89, db=53.89, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ] 133-32-4 3-Indolebutyric acid +5.205 + 225.0769 5.205 53.89 C11284 (226.0842, 2510.12)(227.089, 889.75) FindByMolecularFeature C12 H13 N O2 1 HMDB02096
3-Indolecarboxylic acid 3-Indolecarboxylic acid [ C13 H19 N O4, overall=60.96, db=60.96, METLIN ID=6660, HMP ID=HMDB02389 ] 3-Indolecarboxylic acid + 253.1338 3.832 60.96 (276.124, 1854.1)(254.141, 15464.05)(255.1381, 3391.33) FindByMolecularFeature C13 H19 N O4 1 HMDB02389
3-Indolecarboxylic acid +3.219 3-Indolecarboxylic acid [ C13 H19 N O4, overall=81.39, db=81.39, METLIN ID=6660, HMP ID=HMDB02389 ] 3-Indolecarboxylic acid +3.219 + 253.132 3.219 81.39 (254.1393, 17527.66)(255.1405, 2568.09) FindByMolecularFeature C13 H19 N O4 1 HMDB02389
3-Isopropyl-3-butenoic acid 3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=83.35, db=83.35, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ] 65860-53-9 3-Isopropyl-3-butenoic acid - 128.0836 7.377 83.35 C11950 (127.0763, 5947.93)(128.0806, 625.25) FindByMolecularFeature C7 H12 O2 1 LMFA01020123
3-Isopropyl-3-butenoic acid -5.531 3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=47.48, db=47.48, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ] 65860-53-9 3-Isopropyl-3-butenoic acid -5.531 - 146.0942 5.531 47.48 C11950 (145.0866, 1233.68)(127.0766, 1427.66) FindByMolecularFeature C7 H12 O2 1 LMFA01020123
3-Isopropyl-3-butenoic acid -5.555 3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=47.27, db=47.27, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ] 65860-53-9 3-Isopropyl-3-butenoic acid -5.555 - 128.0837 5.555 47.27 C11950 (127.0766, 1185.68)(173.0817, 1466.75) FindByMolecularFeature C7 H12 O2 1 LMFA01020123
3-Isopropyl-3-butenoic acid -5.851 3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=87.87, db=87.87, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ] 65860-53-9 3-Isopropyl-3-butenoic acid -5.851 - 128.0838 5.851 87.87 C11950 (127.0765, 27224.13)(128.0799, 2042.86) FindByMolecularFeature C7 H12 O2 1 LMFA01020123
3-Isopropylcatechol +1.394 3-Isopropylcatechol [ C9 H12 O2, overall=47.60, db=47.60, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol +1.394 + 152.0841 1.394 47.6 C01014 (327.1593, 3583.37)(170.1175, 11598.92) FindByMolecularFeature C9 H12 O2 1
3-Isopropylcatechol +4.959 3-Isopropylcatechol [ C9 H12 O2, overall=61.07, db=61.07, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol +4.959 + 152.0841 4.959 61.07 C01014 (153.0913, 13445.14)(154.0924, 2785.69) FindByMolecularFeature C9 H12 O2 1
3-Isopropylcatechol -4.414 3-Isopropylcatechol [ C9 H12 O2, overall=87.56, db=87.56, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol -4.414 - 152.0836 4.414 87.56 C01014 (151.0763, 38200.65)(152.0797, 3963.03) FindByMolecularFeature C9 H12 O2 1
3-keto palmitic acid +7.638 3-keto palmitic acid [ C16 H30 O3, overall=45.31, db=45.31, Lipid ID=LMFA01060051, METLIN ID=35745 ] 3-keto palmitic acid +7.638 + 310.2135 7.638 45.31 (293.2095, 3506.31)(311.2215, 3359.36)(312.2238, 1152.1) FindByMolecularFeature C16 H30 O3 1 LMFA01060051
3-Keto-beta-D-galactose 3-Keto-beta-D-galactose [ C6 H10 O6, overall=46.26, db=46.26, KEGG ID=C05394, METLIN ID=66316 ] 3-Keto-beta-D-galactose - 178.048 1.047 46.26 C05394 (177.0402, 1857.67)(237.0621, 2176.93) FindByMolecularFeature C6 H10 O6 1
3-Methoxyestra-1,3,5(10),16-tetraene +9.08 3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=57.65, db=57.65, KEGG ID=C15107, METLIN ID=70600 ] 3-Methoxyestra-1,3,5(10),16-tetraene +9.08 + 290.1649 9.08 57.65 C15107 (291.1722, 6409.52)(292.1776, 2331.32) FindByMolecularFeature C19 H24 O 1
3-methyl-adipic acid -3.071 3-methyl-adipic acid [ C7 H12 O4, overall=87.43, db=87.43, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -3.071 - 160.0735 3.071 87.43 (159.0662, 24948.88)(160.0695, 1808.09) FindByMolecularFeature C7 H12 O4 1 HMDB00555 LMFA01170095
3-methyl-adipic acid -3.408 3-methyl-adipic acid [ C7 H12 O4, overall=43.43, db=43.43, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -3.408 - 160.0738 3.408 43.43 (365.1462, 2548.0)(159.0662, 779.28) FindByMolecularFeature C7 H12 O4 1 HMDB00555 LMFA01170095
3-Methylcytosine 3-Methylcytosine [ C5 H7 N3 O, overall=20.37, db=20.37, CAS ID=4776-08-3, METLIN ID=62376, HMP ID=HMDB11601 ] 8/3/4776 3-Methylcytosine + 125.0575 0.936 20.37 (126.0637, 4981.56)(251.1246, 2496.1) FindByMolecularFeature C5 H7 N3 O 1 HMDB11601
3-Methylorsellinic Acid +3.804 3-Methylorsellinic Acid [ C9 H10 O4, overall=37.63, db=37.63, CAS ID=4707-46-4, METLIN ID=43818 ] 4707-46-4 3-Methylorsellinic Acid +3.804 + 199.0856 3.804 37.63 (182.0819, 2850.17)(200.0932, 2865.66) FindByMolecularFeature C9 H10 O4 1
3-Methylsuberic acid 3-Methylsuberic acid [ C9 H16 O4, overall=79.92, db=79.92, CAS ID=34284-35-0, METLIN ID=3800 ] 34284-35-0 3-Methylsuberic acid + 210.0875 3.874 79.92 (211.0948, 13677.34)(212.0976, 1912.76) FindByMolecularFeature C9 H16 O4 1
3-methyl-tetradecanedioic acid -6.133 3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=81.61, db=81.61, Lipid ID=LMFA01170019, METLIN ID=74909 ] 3-methyl-tetradecanedioic acid -6.133 - 272.1979 6.133 81.61 (271.1906, 5229.56)(272.1937, 982.96) FindByMolecularFeature C15 H28 O4 1 LMFA01170019
3-methyl-tetradecanedioic acid -6.503 3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=77.12, db=77.12, Lipid ID=LMFA01170019, METLIN ID=74909 ] 3-methyl-tetradecanedioic acid -6.503 - 272.1987 6.503 77.12 (271.1914, 4390.08)(272.1948, 1023.91) FindByMolecularFeature C15 H28 O4 1 LMFA01170019
3-Methyluridine 3-Methyluridine [ C10 H14 N2 O6, overall=88.58, db=88.58, CAS ID=2140-69-4, METLIN ID=7077, HMP ID=HMDB04813 ] 2140-69-4 3-Methyluridine + 258.0861 1.251 88.58 (259.0967, 1727.51)(276.1198, 29086.71)(277.1244, 2781.41)(278.1288, 825.96) FindByMolecularFeature C10 H14 N2 O6 1 HMDB04813
3-Methyluridine +3.235 3-Methyluridine [ C10 H14 N2 O6, overall=46.66, db=46.66, CAS ID=2140-69-4, METLIN ID=7077, HMP ID=HMDB04813 ] 2140-69-4 3-Methyluridine +3.235 + 258.086 3.235 46.66 (281.0743, 2257.49)(259.0934, 7352.67)(260.1064, 1454.15)(261.0967, 1405.7) FindByMolecularFeature C10 H14 N2 O6 1 HMDB04813
3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol 3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C58 H98 O27, overall=40.42, db=40.42, Lipid ID=LMST01080076, METLIN ID=84227 ] 3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol + 1226.6224 9.186 40.42 (1227.6298, 5125.27)(1228.6351, 2717.59) FindByMolecularFeature C58 H98 O27 1 LMST01080076
3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol -6.943 3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C58 H98 O27, overall=80.00, db=80.00, Lipid ID=LMST01080076, METLIN ID=84227 ] 3-O-(Rhaa1-3Glcb1-2(Glcb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol -6.943 - 1226.631 6.943 80 (1225.6237, 2438.4)(1226.629, 1861.59)(1227.629, 925.45) FindByMolecularFeature C58 H98 O27 1 LMST01080076
3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol 3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol [ C56 H94 O27, overall=45.76, db=45.76, Lipid ID=LMST01080075, METLIN ID=84226 ] 3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-5alpha-spirostan-3beta-ol + 1220.5853 6.943 45.76 (1221.5927, 3382.0)(1222.5939, 2384.6)(1223.6036, 2209.56)(1224.6105, 1308.23) FindByMolecularFeature C56 H94 O27 1 LMST01080075
3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose 3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose [ C16 H22 O6, overall=40.21, db=40.21, METLIN ID=85019 ] 3-O-Benzyl-4,5-O-(1-methylethyldiene)-b-D-fructopyranose + 310.1447 1.393 40.21 (311.1545, 1961.63)(328.177, 2569.05) FindByMolecularFeature C16 H22 O6 1
3-Octanone -8.212 3-Octanone [ C8 H16 O, overall=69.91, db=69.91, CAS ID=106-68-3, KEGG ID=C17145, METLIN ID=71588 ] 106-68-3 3-Octanone -8.212 - 128.1198 8.212 69.91 C17145 (127.1131, 707.7)(187.1335, 2752.73)(188.1366, 552.46) FindByMolecularFeature C8 H16 O 1
3-o-Ethyl-L-ascorbic acid 3-o-Ethyl-L-ascorbic acid [ C8 H12 O6, overall=45.98, db=45.98, KEGG ID=C18342, METLIN ID=72162 ] 3-o-Ethyl-L-ascorbic acid - 204.0632 1.615 45.98 C18342 (467.1383, 1009.11)(203.0567, 1658.88)(263.0768, 1262.78) FindByMolecularFeature C8 H12 O6 1
3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid +5.926 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid [ C27 H50 O9, overall=49.36, db=49.36, Lipid ID=LMFA13030001, METLIN ID=46612 ] 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid +5.926 + 540.3313 5.926 49.36 (541.3386, 33215.41)(542.3418, 6603.92) FindByMolecularFeature C27 H50 O9 1 LMFA13030001
3-O-Methylisoproterenol 3-O-Methylisoproterenol [ C12 H19 N O3, overall=43.89, db=43.89, CAS ID=1212-03-9, METLIN ID=853 ] 1212-03-9 3-O-Methylisoproterenol + 225.1374 5.678 43.89 (208.1341, 1267.25)(226.1447, 4832.24) FindByMolecularFeature C12 H19 N O3 1
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]- [ C18 H24 N O3, overall=35.82, db=35.82, CAS ID=752160-28-4, METLIN ID=1678 ] 752160-28-4 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-ethyl-9-methyl-7-[(phenylacetyl)oxy]- + 284.1399 3.777 35.82 (285.1493, 1402.5)(302.1731, 1751.05) FindByMolecularFeature C18 H24 N O3 1
3-oxo-4-methyl-pentanoic acid -3.973 3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=85.76, db=85.76, KEGG ID=C03467, METLIN ID=34691 ] 3-oxo-4-methyl-pentanoic acid -3.973 - 130.0631 3.973 85.76 C03467 (129.0558, 11541.01)(130.0589, 1027.04) FindByMolecularFeature C6 H10 O3 1
3-oxo-4-methyl-pentanoic acid -4.18 3-oxo-4-methyl-pentanoic acid [ C6 H10 O3, overall=47.41, db=47.41, KEGG ID=C03467, METLIN ID=34691 ] 3-oxo-4-methyl-pentanoic acid -4.18 - 130.0632 4.18 47.41 C03467 (129.0559, 2362.29)(189.077, 1356.89) FindByMolecularFeature C6 H10 O3 1
3-Oxo-5beta-chola-7,11-dien-24-oic Acid 3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=81.45, db=81.45, Lipid ID=LMST04010333, METLIN ID=84642 ] 3-Oxo-5beta-chola-7,11-dien-24-oic Acid + 370.2489 7.484 81.45 (353.2441, 4080.83)(354.2471, 1516.74)(371.2573, 7252.36)(372.2616, 1951.97) FindByMolecularFeature C24 H34 O3 1 LMST04010333
3-oxo-nonanoic acid 3-oxo-nonanoic acid [ C9 H16 O3, overall=47.59, db=47.59, METLIN ID=35844 ] 3-oxo-nonanoic acid + 172.1094 3.238 47.59 (190.1437, 2021.6)(345.2243, 1640.77) FindByMolecularFeature C9 H16 O3 1
3-oxo-nonanoic acid +5.157 3-oxo-nonanoic acid [ C9 H16 O3, overall=74.12, db=74.12, METLIN ID=35844 ] 3-oxo-nonanoic acid +5.157 + 172.1085 5.157 74.12 (195.0988, 19028.6)(196.1009, 2748.65)(367.2077, 1475.39)(173.1155, 84054.18)(174.1191, 8601.49) FindByMolecularFeature C9 H16 O3 1
3-oxo-nonanoic acid +5.225 3-oxo-nonanoic acid [ C9 H16 O3, overall=85.12, db=85.12, METLIN ID=35844 ] 3-oxo-nonanoic acid +5.225 + 172.1104 5.225 85.12 (195.0997, 9324.14)(196.1018, 1737.65)(173.1176, 33699.95)(174.1205, 4039.62) FindByMolecularFeature C9 H16 O3 1
3-oxo-nonanoic acid -6.939 3-oxo-nonanoic acid [ C9 H16 O3, overall=47.61, db=47.61, METLIN ID=35844 ] 3-oxo-nonanoic acid -6.939 - 172.1098 6.939 47.61 (403.2314, 841.6)(171.1027, 3210.54) FindByMolecularFeature C9 H16 O3 1
3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime [ C22 H34 N2 O2, overall=65.46, db=65.46, KEGG ID=C15106, METLIN ID=70599 ] 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime + 375.2895 14.39 65.46 C15106 (376.2968, 4021.81)(377.3011, 1424.3) FindByMolecularFeature C22 H34 N2 O2 1
3-Phenylpropionaldoxim +6.21 3-Phenylpropionaldoxim [ C9 H11 N O, overall=55.32, db=55.32, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ] 3-Phenylpropionaldoxim +6.21 + 149.0849 6.21 55.32 C17236 (150.0919, 4113.47)(151.0959, 1299.03)(299.1782, 1963.84) FindByMolecularFeature C9 H11 N O 1
3-Phenylpropionaldoxim +7.16 3-Phenylpropionaldoxim [ C9 H11 N O, overall=35.18, db=35.18, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ] 3-Phenylpropionaldoxim +7.16 + 149.0859 7.16 35.18 C17236 (150.0929, 1884.14)(299.1809, 1108.43) FindByMolecularFeature C9 H11 N O 1
3-Prenyl-4-Hydroxyacetophenone 3-Prenyl-4-Hydroxyacetophenone [ C13 H16 O2, overall=45.63, db=45.63, CAS ID=26932-05-8, KEGG ID=C10702, METLIN ID=43938 ] 26932-05-8 3-Prenyl-4-Hydroxyacetophenone + 226.0985 1.008 45.63 C10702 (227.1049, 2154.33)(453.2076, 1280.63) FindByMolecularFeature C13 H16 O2 1
3R-hydroxy-tridecanoic acid 3R-hydroxy-tridecanoic acid [ C13 H26 O3, overall=82.58, db=82.58, METLIN ID=35679 ] 3R-hydroxy-tridecanoic acid - 276.1929 6.108 82.58 (275.1856, 15085.3)(276.1885, 2434.19) FindByMolecularFeature C13 H26 O3 1
3'-Sialyllactosamine -6.914 3'-Sialyllactosamine [ C23 H40 N2 O18, overall=78.16, db=78.16, CAS ID=126151-66-4, METLIN ID=58489, HMP ID=HMDB06607 ] 126151-66-4 3'-Sialyllactosamine -6.914 - 692.2484 6.914 78.16 (691.2411, 4668.01)(692.2457, 1970.26)(693.2465, 970.86) FindByMolecularFeature C23 H40 N2 O18 1 HMDB06607
4-(?-D-Glucosyloxy)benzoate -1.384 4-(?-D-Glucosyloxy)benzoate [ C13 H16 O8, overall=58.79, db=58.79, CAS ID=, KEGG ID=C03993, METLIN ID=64012 ] 4-(?-D-Glucosyloxy)benzoate -1.384 - 300.0822 1.384 58.79 C03993 (299.0763, 1945.75)(300.0782, 795.5)(359.0956, 6585.62)(360.1012, 1390.35) FindByMolecularFeature C13 H16 O8 1
4-(1-Ethyl-2-phenylbutyl)phenol +5.881 4-(1-Ethyl-2-phenylbutyl)phenol [ C18 H22 O, overall=64.92, db=64.92, KEGG ID=C15082, METLIN ID=70575 ] 4-(1-Ethyl-2-phenylbutyl)phenol +5.881 + 276.1485 5.881 64.92 C15082 (277.1558, 7127.18)(278.1598, 2403.8) FindByMolecularFeature C18 H22 O 1
4-(1-piperazinyl)-1H-Indole 4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=60.96, db=60.96, CAS ID=255714-24-0, METLIN ID=44966 ] 255714-24-0 4-(1-piperazinyl)-1H-Indole - 246.1213 3.681 60.96 (245.114, 5079.4)(246.1262, 1102.49)(227.1041, 1345.88) FindByMolecularFeature C12 H14 N3 1
4-(1-piperazinyl)-1H-Indole +1.393 4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=38.94, db=38.94, CAS ID=255714-24-0, METLIN ID=44966 ] 255714-24-0 4-(1-piperazinyl)-1H-Indole +1.393 + 200.1212 1.393 38.94 (223.1106, 6239.54)(401.2495, 6755.56)(402.2494, 1782.01) FindByMolecularFeature C12 H14 N3 1
4-(1-piperazinyl)-1H-Indole +1.408 4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=66.51, db=66.51, CAS ID=255714-24-0, METLIN ID=44966 ] 255714-24-0 4-(1-piperazinyl)-1H-Indole +1.408 + 222.1015 1.408 66.51 (223.1087, 59628.74)(224.1128, 13843.52) FindByMolecularFeature C12 H14 N3 1
4-(2-Benzofuranyl)pyridine 4-(2-Benzofuranyl)pyridine [ C13 H9 N O, overall=69.36, db=69.36, CAS ID=7035-04-3, KEGG ID=C14591, METLIN ID=70186 ] 4/3/7035 4-(2-Benzofuranyl)pyridine + 195.0683 4.983 69.36 C14591 (196.0756, 3624.38)(197.0792, 914.83) FindByMolecularFeature C13 H9 N O 1
4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid 4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid [ C15 H23 N O5, overall=35.89, db=35.89, CAS ID=109791-19-7, METLIN ID=1356 ] 109791-19-7 4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid + 297.1556 3.764 35.89 (320.1447, 1332.22)(315.1895, 2497.8) FindByMolecularFeature C15 H23 N O5 1
4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate 4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate [ C12 H16 O12, overall=47.13, db=47.13, CAS ID=, KEGG ID=C06118, METLIN ID=63148 ] 4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate + 352.0641 0.934 47.13 C06118 (375.0539, 4368.19)(370.0976, 8072.94) FindByMolecularFeature C12 H16 O12 1
4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate -0.933 4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate [ C12 H16 O12, overall=82.03, db=82.03, CAS ID=, KEGG ID=C06118, METLIN ID=63148 ] 4-(4-Deoxy-?-D-gluc-4-enuronosyl)-D-galacturonate -0.933 - 352.0635 0.933 82.03 C06118 (351.0562, 6284.12)(352.059, 815.04) FindByMolecularFeature C12 H16 O12 1
4-(Hydroxylamino)-N,N-dimethylaniline 4-(Hydroxylamino)-N,N-dimethylaniline [ C8 H12 N2 O, overall=46.39, db=46.39, KEGG ID=C19681, METLIN ID=73291 ] 4-(Hydroxylamino)-N,N-dimethylaniline + 152.0949 1.391 46.39 C19681 (327.1766, 2549.43)(153.1027, 5157.43) FindByMolecularFeature C8 H12 N2 O 1
4-(Hydroxylamino)-N,N-dimethylaniline +4.663 4-(Hydroxylamino)-N,N-dimethylaniline [ C8 H12 N2 O, overall=69.02, db=69.02, KEGG ID=C19681, METLIN ID=73291 ] 4-(Hydroxylamino)-N,N-dimethylaniline +4.663 + 169.1216 4.663 69.02 C19681 (170.1288, 10422.88)(171.1312, 2100.75) FindByMolecularFeature C8 H12 N2 O 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol [ C10 H15 N3 O2, overall=52.61, db=52.61, CAS ID=76014-81-8, KEGG ID=C19574, METLIN ID=73239 ] 76014-81-8 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + 226.1434 4.309 52.61 C19574 (227.1507, 6010.3)(228.156, 1612.24) FindByMolecularFeature C10 H15 N3 O2 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +1.622 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol [ C10 H15 N3 O2, overall=47.33, db=47.33, CAS ID=76014-81-8, KEGG ID=C19574, METLIN ID=73239 ] 76014-81-8 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol +1.622 + 209.1168 1.622 47.33 C19574 (210.1246, 1883.22)(227.1505, 6937.28) FindByMolecularFeature C10 H15 N3 O2 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide [ C16 H23 N3 O8, overall=46.82, db=46.82, CAS ID=131119-04-5, KEGG ID=C19605, METLIN ID=73260 ] 131119-04-5 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + 201.0877 0.944 46.82 C19605 (202.0955, 3899.76)(403.1818, 6686.99) FindByMolecularFeature C16 H23 N3 O8 1
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide -5.408 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide [ C16 H23 N3 O8, overall=77.01, db=77.01, CAS ID=131119-04-5, KEGG ID=C19605, METLIN ID=73260 ] 131119-04-5 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide -5.408 - 385.1473 5.408 77.01 C19605 (384.14, 6111.18)(385.1421, 1275.73) FindByMolecularFeature C16 H23 N3 O8 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.003 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=95.68, db=95.68, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.003 + 242.1385 1.003 95.68 C19603 (243.1458, 59932.59)(244.1485, 8917.64)(245.151, 2011.35) FindByMolecularFeature C10 H15 N3 O3 1
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +3.043 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=78.87, db=78.87, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +3.043 + 242.1382 3.043 78.87 C19603 (243.1455, 22170.01)(244.1459, 3447.01) FindByMolecularFeature C10 H15 N3 O3 1
4-(N-Maleimido)phenyltrimethylammonium +4.849 4-(N-Maleimido)phenyltrimethylammonium [ C13 H15 N2 O2, overall=79.96, db=79.96, CAS ID=17804-54-5, KEGG ID=C13678, METLIN ID=69631 ] 17804-54-5 4-(N-Maleimido)phenyltrimethylammonium +4.849 + 213.0796 4.849 79.96 C13678 (214.0869, 2188.42)(231.1135, 31689.51)(232.1174, 5849.7) FindByMolecularFeature C13 H15 N2 O2 1
4,10-undecadiynal 4,10-undecadiynal [ C11 H14 O, overall=47.41, db=47.41, Lipid ID=LMFA06000070, METLIN ID=75348 ] 4,10-undecadiynal + 162.104 3.141 47.41 (347.196, 2442.55)(180.1381, 4039.41) FindByMolecularFeature C11 H14 O 1 LMFA06000070
4,10-undecadiynal +1.316 4,10-undecadiynal [ C11 H14 O, overall=41.12, db=41.12, METLIN ID=36590 ] 4,10-undecadiynal +1.316 + 167.0619 1.316 41.12 (185.0948, 3590.74)(352.1608, 3030.55) FindByMolecularFeature C11 H14 O 1
4,12-dihydroxy-hexadecanoic acid 4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=56.52, db=56.52, Lipid ID=LMFA01050189, METLIN ID=74567 ] 4,12-dihydroxy-hexadecanoic acid + 310.2112 9.731 56.52 (311.2184, 8542.72)(312.2186, 2314.24) FindByMolecularFeature C16 H32 O4 1 LMFA01050189
4,12-dihydroxy-hexadecanoic acid -8.21 4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=81.82, db=81.82, Lipid ID=LMFA01050189, METLIN ID=74567 ] 4,12-dihydroxy-hexadecanoic acid -8.21 - 288.2293 8.21 81.82 (287.222, 4249.76)(288.2261, 869.57) FindByMolecularFeature C16 H32 O4 1 LMFA01050189
4,4'-Diapolycopene 4,4'-Diapolycopene [ C30 H40, overall=57.42, db=57.42, Lipid ID=LMPR01070143, KEGG ID=C19797, METLIN ID=41398 ] 4,4'-Diapolycopene - 460.3322 14.016 57.42 C19797 (459.325, 1475.29)(460.3272, 651.82) FindByMolecularFeature C30 H40 1 LMPR01070143
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one [ C20 H28 F2 O2, overall=78.98, db=78.98, KEGG ID=C14910, METLIN ID=70412 ] 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one - 398.2264 8.022 78.98 C14910 (397.2192, 2627.09)(398.2227, 759.24) FindByMolecularFeature C20 H28 F2 O2 1
4,4-Difluoropregn-5-ene-3,20-dione +4.003 4,4-Difluoropregn-5-ene-3,20-dione [ C21 H28 F2 O2, overall=75.80, db=75.80, KEGG ID=C15152, METLIN ID=70642 ] 4,4-Difluoropregn-5-ene-3,20-dione +4.003 + 372.1896 4.003 75.8 C15152 (373.1968, 20893.47)(374.2003, 4869.14) FindByMolecularFeature C21 H28 F2 O2 1
4,4-Disubstituted cyclohexenone 4,4-Disubstituted cyclohexenone [ C19 H25 N O5, overall=56.56, db=56.56, KEGG ID=C12262, METLIN ID=69404 ] 4,4-Disubstituted cyclohexenone + 364.199 6.81 56.56 C12262 (365.2063, 5967.37)(366.2126, 2181.89)(367.2089, 3727.03) FindByMolecularFeature C19 H25 N O5 1
4,4-Disubstituted cyclohexenone +5.009 4,4-Disubstituted cyclohexenone [ C19 H25 N O5, overall=80.71, db=80.71, KEGG ID=C12262, METLIN ID=69404 ] 4,4-Disubstituted cyclohexenone +5.009 + 364.2004 5.009 80.71 C12262 (365.2077, 17219.94)(366.2097, 4191.43) FindByMolecularFeature C19 H25 N O5 1
4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole [ C8 H Cl4 F3 N2, overall=56.67, db=56.67, CAS ID=2338-29-6, KEGG ID=C11322, METLIN ID=68989 ] 2338-29-6 4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole - 367.8904 0.908 56.67 C11322 (366.8831, 4394.47)(367.8874, 810.35) FindByMolecularFeature C8 H Cl4 F3 N2 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +1.624 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=55.54, db=55.54, 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 +1.624 + 140.0591 1.624 55.54 C13693 (303.1072, 1828.93)(158.0929, 10254.31)(159.0997, 1676.44) FindByMolecularFeature C6 H8 N2 O2 1
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol -1.042 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=46.10, db=46.10, 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 -1.042 - 140.0577 1.042 46.1 C13693 (325.1118, 1403.99)(139.0508, 1672.07) FindByMolecularFeature C6 H8 N2 O2 1
4,5-didemethylsimmondsin +0.936 4,5-didemethylsimmondsin [ C15 H23 N O8, overall=64.07, db=64.07, CAS ID=135074-86-1, METLIN ID=84952 ] 135074-86-1 4,5-didemethylsimmondsin +0.936 + 362.1676 0.936 64.07 (363.1749, 12405.19)(364.1799, 2474.3)(365.183, 4087.29) FindByMolecularFeature C15 H23 N O8 1
4,5-didemethylsimmondsin +1.398 4,5-didemethylsimmondsin [ C15 H23 N O8, overall=23.99, db=23.99, CAS ID=135074-86-1, METLIN ID=84952 ] 135074-86-1 4,5-didemethylsimmondsin +1.398 + 345.1451 1.398 23.99 (346.1529, 3185.9)(363.1777, 1739.03) FindByMolecularFeature C15 H23 N O8 1
4,5-didemethylsimmondsin +4.012 4,5-didemethylsimmondsin [ C15 H23 N O8, overall=37.60, db=37.60, CAS ID=135074-86-1, METLIN ID=84952 ] 135074-86-1 4,5-didemethylsimmondsin +4.012 + 345.1431 4.012 37.6 (368.1335, 2075.91)(346.1496, 2054.12) FindByMolecularFeature C15 H23 N O8 1
4,5-hexadienal +1.4 4,5-hexadienal [ C6 H8 O, overall=42.58, db=42.58, Lipid ID=LMFA06000007, METLIN ID=75296 ] 4,5-hexadienal +1.4 + 96.058 1.4 42.58 (215.1051, 5747.14)(114.0918, 3739.76) FindByMolecularFeature C6 H8 O 1 LMFA06000007
4,5-hexadienal +4.335 4,5-hexadienal [ C6 H8 O, overall=86.44, db=86.44, Lipid ID=LMFA06000007, METLIN ID=75296 ] 4,5-hexadienal +4.335 + 96.0575 4.335 86.44 (215.1035, 8232.02)(114.0913, 94736.08)(115.094, 8360.75) FindByMolecularFeature C6 H8 O 1 LMFA06000007
4,6,11-hexadecatrienal 4,6,11-hexadecatrienal [ C16 H26 O, overall=80.95, db=80.95, Lipid ID=LMFA06000096, METLIN ID=75371 ] 4,6,11-hexadecatrienal + 256.1796 4.731 80.95 (257.1869, 8500.94)(258.1889, 1508.62) FindByMolecularFeature C16 H26 O 1 LMFA06000096
4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside -3.26 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside [ C25 H30 O11, overall=34.48, db=34.48, Lipid ID=LMPK12120280, METLIN ID=52083 ] 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside -3.26 - 552.1807 3.26 34.48 (551.1735, 3206.57)(552.1747, 1444.09) FindByMolecularFeature C25 H30 O11 1 LMPK12120280
4,7,10,13,16-Docosapentaynoic acid 4,7,10,13,16-Docosapentaynoic acid [ C22 H24 O2, overall=65.32, db=65.32, Lipid ID=LMFA01030678, METLIN ID=74279 ] 4,7,10,13,16-Docosapentaynoic acid + 342.1589 6.173 65.32 (343.1662, 2736.24)(344.1694, 1024.12) FindByMolecularFeature C22 H24 O2 1 LMFA01030678
4,7,10,13,16-Docosapentaynoic acid +5.203 4,7,10,13,16-Docosapentaynoic acid [ C22 H24 O2, overall=52.59, db=52.59, Lipid ID=LMFA01030678, METLIN ID=74279 ] 4,7,10,13,16-Docosapentaynoic acid +5.203 + 320.1755 5.203 52.59 (343.1655, 5544.55)(344.1675, 2250.55)(321.18, 1865.75) FindByMolecularFeature C22 H24 O2 1 LMFA01030678
4,7-dioxo-octanoic acid +2.989 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=39.05, db=39.05, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid +2.989 + 172.0745 2.989 39.05 (195.0641, 2584.12)(173.081, 2015.59) FindByMolecularFeature C8 H12 O4 1 LMFA01060156
4,7-dioxo-octanoic acid +3.272 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=44.15, db=44.15, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid +3.272 + 172.0744 3.272 44.15 (173.0822, 1646.81)(190.1082, 4775.5) FindByMolecularFeature C8 H12 O4 1 LMFA01060156
4,7-dioxo-octanoic acid +3.985 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=43.73, db=43.73, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid +3.985 + 172.0746 3.985 43.73 (173.0817, 4852.06)(190.1094, 1904.09) FindByMolecularFeature C8 H12 O4 1 LMFA01060156
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.399 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=83.70, db=83.70, CAS ID=219583-10-5, METLIN ID=3057 ] 219583-10-5 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.399 + 458.2004 3.399 83.7 (481.1897, 259616.28)(482.1927, 53499.72)(483.1979, 13926.25)(484.2015, 2513.84)(939.3882, 10928.85)(940.3926, 4055.05) FindByMolecularFeature C25 H25 N3 O4 S 1
4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.744 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide [ C25 H25 N3 O4 S, overall=61.11, db=61.11, CAS ID=219583-10-5, METLIN ID=3057 ] 219583-10-5 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-Benzamide +3.744 + 480.181 3.744 61.11 (481.1883, 8678.88)(482.1922, 2848.98) FindByMolecularFeature C25 H25 N3 O4 S 1
4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B [ C27 H27 N3 O6 S, overall=45.27, db=45.27, CAS ID=219583-05-8, METLIN ID=3060 ] 219583-05-8 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B - 567.1707 8.34 45.27 (566.1634, 2265.87)(567.1661, 1184.4) FindByMolecularFeature C27 H27 N3 O6 S 1
4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol 4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol [ C19 H24 O, overall=42.75, db=42.75, KEGG ID=C15217, METLIN ID=70702 ] 4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol + 290.1675 4.949 42.75 C15217 (291.1748, 3895.47)(292.1755, 1438.33) FindByMolecularFeature C19 H24 O 1
403.7279@5.936 403.7279@5.936 + 403.7279 5.936 (404.7362, 1235.25)(421.7617, 129002.18)(422.7643, 8949.63) FindByMolecularFeature 1
406.7512@0.893 406.7512@0.893 + 406.7512 0.893 (424.7828, 2348.52)(814.5122, 5110.73) FindByMolecularFeature 1
407.7611@0.893 407.7611@0.893 + 407.7611 0.893 (408.7692, 10191.43)(816.5241, 3418.76) FindByMolecularFeature 1
409.7269@0.885 409.7269@0.885 - 409.7269 0.885 (818.4411, 3588.18)(408.7214, 2392.98) FindByMolecularFeature 1
411.7486@0.887 411.7486@0.887 - 411.7486 0.887 (410.7385, 6670.84)(470.7644, 10189.3) FindByMolecularFeature 1
411.8664@0.915 411.8664@0.915 + 411.8664 0.915 (412.8737, 7894.54)(413.8734, 2151.91) FindByMolecularFeature 1
414.3433@14.08 414.3433@14.08 + 414.3433 14.08 (415.3505, 2795.14)(416.3635, 1740.31) FindByMolecularFeature 1
415.1902@9.152 415.1902@9.152 + 415.1902 9.152 (416.1975, 2602.5)(417.2033, 1963.97) FindByMolecularFeature 1
415.7397@0.894 415.7397@0.894 + 415.7397 0.894 (438.7287, 10749.5)(849.516, 1498.53) FindByMolecularFeature 1
417.7361@0.901 417.7361@0.901 + 417.7361 0.901 (440.7253, 17019.5)(858.462, 2643.91) FindByMolecularFeature 1
423.7518@0.887 423.7518@0.887 - 423.7518 0.887 (892.4967, 1909.19)(422.7457, 2515.13) FindByMolecularFeature 1
426.4984@6.605 426.4984@6.605 + 426.4984 6.605 (444.5326, 4688.89)(871.0295, 3663.38) FindByMolecularFeature 1
427.765@0.891 427.765@0.891 + 427.765 0.891 (450.7541, 20358.35)(878.5205, 3049.29) FindByMolecularFeature 1
427.8593@0.903 427.8593@0.903 - 427.8593 0.903 (426.852, 10220.42)(427.8518, 2495.7) FindByMolecularFeature 1
434.8762@0.831 434.8762@0.831 - 434.8762 0.831 (433.8689, 4213.83)(434.8679, 2701.65)(435.8672, 1306.33) FindByMolecularFeature 1
435.1849@1.632 435.1849@1.632 + 435.1849 1.632 (436.1922, 2509.23)(437.1991, 1476.11)(438.1966, 1433.55) FindByMolecularFeature 1
437.5058@6.644 437.5058@6.644 + 437.5058 6.644 (455.5399, 6238.3)(893.0431, 1877.58) FindByMolecularFeature 1
437.7204@0.895 437.7204@0.895 + 437.7204 0.895 (460.7076, 3294.94)(438.7285, 9118.04) FindByMolecularFeature 1
443.6827@0.897 443.6827@0.897 - 443.6827 0.897 (886.3567, 1995.59)(887.3591, 1502.22)(888.3464, 2524.53)(442.6755, 43189.86) FindByMolecularFeature 1
448.5121@6.757 448.5121@6.757 + 448.5121 6.757 (466.5462, 12866.15)(915.0557, 2799.42) FindByMolecularFeature 1
449.691@0.891 449.691@0.891 + 449.691 0.891 (472.6782, 2328.35)(922.3762, 1979.54) FindByMolecularFeature 1
450.7022@0.894 450.7022@0.894 + 450.7022 0.894 (924.3886, 2242.91)(468.7374, 4056.4) FindByMolecularFeature 1
451.7137@0.885 451.7137@0.885 - 451.7137 0.885 (948.4245, 1468.13)(450.7065, 5032.36) FindByMolecularFeature 1
457.7047@0.884 457.7047@0.884 - 457.7047 0.884 (914.4083, 2119.09)(456.6966, 5156.25) FindByMolecularFeature 1
458.2776@5.771 458.2776@5.771 + 458.2776 5.771 (459.2848, 2734.44)(460.2872, 1907.23) FindByMolecularFeature 1
459.5183@6.792 459.5183@6.792 + 459.5183 6.792 (477.5522, 14838.83)(937.0683, 2358.33) FindByMolecularFeature 1
461.744@0.884 461.744@0.884 - 461.744 0.884 (968.4914, 1698.84)(460.7364, 9028.36) FindByMolecularFeature 1
463.7401@0.883 463.7401@0.883 - 463.7401 0.883 (986.4965, 1596.88)(462.7327, 15814.0) FindByMolecularFeature 1
466.0174@5.031 466.0174@5.031 - 466.0174 5.031 (465.0101, 2144.7)(466.0093, 1250.05)(467.008, 3033.18)(468.0096, 662.5) FindByMolecularFeature 1
467.3098@8.414 467.3098@8.414 + 467.3098 8.414 (468.3171, 2713.6)(469.3163, 1845.15) FindByMolecularFeature 1
467.7318@0.885 467.7318@0.885 - 467.7318 0.885 (980.47, 1656.4)(466.724, 6249.96) FindByMolecularFeature 1
469.1798@1.389 469.1798@1.389 + 469.1798 1.389 (470.1871, 2522.85)(471.1914, 1551.14) FindByMolecularFeature 1
471.686@0.885 471.686@0.885 - 471.686 0.885 (1002.3928, 661.66)(470.6782, 3493.67) FindByMolecularFeature 1
473.636@0.89 473.636@0.89 - 473.636 0.89 (992.2731, 2944.15)(993.2702, 2040.7)(994.2669, 3287.41)(472.6266, 1945.81) FindByMolecularFeature 1
473.6795@0.888 473.6795@0.888 - 473.6795 0.888 (992.3498, 888.12)(472.6728, 2906.86) FindByMolecularFeature 1
474.6565@0.891 474.6565@0.891 - 474.6565 0.891 (948.3032, 3032.01)(949.3118, 2048.31)(950.3217, 2141.49)(473.6515, 1394.24) FindByMolecularFeature 1
475.632@0.893 475.632@0.893 - 475.632 0.893 (996.2679, 2167.23)(997.2705, 1778.93)(998.263, 2477.23)(999.2816, 1294.21)(474.624, 6814.89) FindByMolecularFeature 1
475.6509@0.891 475.6509@0.891 - 475.6509 0.891 (474.6421, 1709.32)(475.6516, 1057.82)(476.6262, 1483.24)(534.6676, 1661.04) FindByMolecularFeature 1
477.7171@0.883 477.7171@0.883 - 477.7171 0.883 (954.4325, 1419.35)(476.7087, 2408.25) FindByMolecularFeature 1
479.7157@0.884 479.7157@0.884 - 479.7157 0.884 (958.4274, 1692.36)(478.7081, 6762.58) FindByMolecularFeature 1
481.6239@0.891 481.6239@0.891 - 481.6239 0.891 (1022.2625, 2483.42)(1023.2444, 1732.16)(1024.2562, 3642.12)(1025.2467, 1628.54)(1026.2574, 5075.07)(1027.2537, 1361.67)(1028.256, 6005.95)(1029.2509, 2010.32)(1030.253, 5373.48)(1031.2489, 1343.04)(1032.2502, 4301.45)(480.616, 1481.75) FindByMolecularFeature 1
481.7325@0.899 481.7325@0.899 + 481.7325 0.899 (464.7302, 5396.04)(482.7377, 2127.79) FindByMolecularFeature 1
482.3351@13.74 482.3351@13.74 - 482.3351 13.74 (481.3278, 2127.11)(482.3315, 1359.91)(483.3276, 670.0) FindByMolecularFeature 1
483.7066@0.886 483.7066@0.886 - 483.7066 0.886 (966.4038, 1984.08)(482.6998, 2453.75) FindByMolecularFeature 1
487.6578@0.888 487.6578@0.888 - 487.6578 0.888 (974.3048, 2794.39)(975.3208, 2592.71)(976.2956, 2747.19)(486.6541, 1473.1) FindByMolecularFeature 1
487.7435@0.883 487.7435@0.883 - 487.7435 0.883 (486.7381, 3666.54)(468.7221, 2488.15) FindByMolecularFeature 1
488.2701@7.76 488.2701@7.76 - 488.2701 7.76 (487.2628, 1751.23)(488.2656, 946.02)(489.2711, 888.24) FindByMolecularFeature 1
489.7122@0.893 489.7122@0.893 + 489.7122 0.893 (512.7021, 6311.03)(1002.4043, 1121.32) FindByMolecularFeature 1
494.7994@6.075 494.7994@6.075 + 494.7994 6.075 (495.807, 27872.18)(496.81, 5354.81)(990.6042, 6857.67)(991.6085, 3424.8) FindByMolecularFeature 1
495.3564@10.61 495.3564@10.61 + 495.3564 10.61 (496.3637, 2384.73)(497.3669, 1701.49) FindByMolecularFeature 1
496.1668@7.856 496.1668@7.856 - 496.1668 7.856 (495.1595, 1552.99)(496.1631, 768.8)(497.1668, 1298.12) FindByMolecularFeature 1
4-Acetamido-2-amino-6-nitrotoluene 4-Acetamido-2-amino-6-nitrotoluene [ C9 H11 N3 O3, overall=52.22, db=52.22, KEGG ID=C16420, METLIN ID=71196 ] 4-Acetamido-2-amino-6-nitrotoluene - 255.0871 3.67 52.22 C16420 (254.0798, 1839.6)(255.0865, 892.9)(256.0769, 980.76) FindByMolecularFeature C9 H11 N3 O3 1
4-Amino-1-piperidinecarboxylic acid 4-Amino-1-piperidinecarboxylic acid [ C6 H12 N2 O2, overall=47.61, db=47.61, CAS ID=959317-82-9, KEGG ID=C16837, METLIN ID=71376 ] 959317-82-9 4-Amino-1-piperidinecarboxylic acid + 144.09 0.947 47.61 C16837 (167.0793, 9881.92)(145.0972, 56774.4) FindByMolecularFeature C6 H12 N2 O2 1
4-Amino-2-nitrotoluene +1.662 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=79.64, db=79.64, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +1.662 + 152.0589 1.662 79.64 C18320 (153.0662, 39941.96)(154.0712, 3802.25) FindByMolecularFeature C7 H8 N2 O2 1
4-Amino-2-nitrotoluene +2.89 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=86.12, db=86.12, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +2.89 + 152.0587 2.89 86.12 C18320 (175.0473, 1377.63)(153.066, 23019.82)(154.0691, 2409.34) 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=18.21, db=18.21, CAS ID=60547-97-9, METLIN ID=2460 ] 60547-97-9 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline + 289.1569 1.393 18.21 (312.1456, 2841.89)(290.1647, 4185.44) FindByMolecularFeature C14 H19 N5 O2 1
4-Aminobenzenesulfonate 4-Aminobenzenesulfonate [ C6 H7 N O3 S, overall=61.90, db=61.90, CAS ID=121-57-3, KEGG ID=C06335, METLIN ID=66374 ] 121-57-3 4-Aminobenzenesulfonate + 194.9975 0.835 61.9 C06335 (196.0048, 21122.3)(197.0025, 7175.57)(198.0023, 4015.34) FindByMolecularFeature C6 H7 N O3 S 1
4-Aminobenzenesulfonate +1.001 4-Aminobenzenesulfonate [ C6 H7 N O3 S, overall=92.86, db=92.86, CAS ID=121-57-3, KEGG ID=C06335, METLIN ID=66374 ] 121-57-3 4-Aminobenzenesulfonate +1.001 + 173.0159 1.001 92.86 C06335 (174.0231, 33918.82)(175.0254, 3011.97)(176.0204, 1826.9) FindByMolecularFeature C6 H7 N O3 S 1
4-Aminoestra-1,3,5(10)-triene-3,17beta-diol 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol [ C18 H25 N O2, overall=41.40, db=41.40, KEGG ID=C15005, METLIN ID=70501 ] 4-Aminoestra-1,3,5(10)-triene-3,17beta-diol + 287.1873 1.398 41.4 C15005 (310.1764, 2620.12)(288.1946, 1701.88) FindByMolecularFeature C18 H25 N O2 1
4-Aminomethylindole +3.019 4-Aminomethylindole [ C9 H9 N2, overall=67.86, db=67.86, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +3.019 + 167.0587 3.019 67.86 (168.066, 7327.41)(169.0657, 1266.95) FindByMolecularFeature C9 H9 N2 1
4-Aminomethylindole +3.87 4-Aminomethylindole [ C9 H9 N2, overall=41.90, db=41.90, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +3.87 + 167.0595 3.87 41.9 (168.0668, 2751.79)(335.1262, 1448.81) FindByMolecularFeature C9 H9 N2 1
4-Aminostilbene 4-Aminostilbene [ C14 H13 N, overall=58.27, db=58.27, CAS ID=834-24-2, METLIN ID=509 ] 834-24-2 4-Aminostilbene + 195.1061 3.213 58.27 (218.0953, 6672.91)(219.0907, 1814.88)(413.2024, 1531.03) FindByMolecularFeature C14 H13 N 1
4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone 4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone [ C26 H26 O7, overall=63.14, db=63.14, KEGG ID=C15080, METLIN ID=70573 ] 4-Benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone + 467.1913 3.594 63.14 C15080 (468.1985, 8125.21)(469.2034, 2251.69) FindByMolecularFeature C26 H26 O7 1
4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol [ C15 H14 Cl N, overall=43.58, db=43.58, KEGG ID=C15045, METLIN ID=70539 ] 4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol - 261.0924 0.948 43.58 C15045 (260.0868, 1797.6)(242.0732, 2043.38) FindByMolecularFeature C15 H14 Cl N 1
4-Chlorotestosterone 4-Chlorotestosterone [ C19 H27 Cl O2, overall=48.07, db=48.07, Lipid ID=LMST02020019, METLIN ID=41843 ] 4-Chlorotestosterone + 339.1946 3.138 48.07 (340.2019, 3302.32)(341.2132, 1642.41) FindByMolecularFeature C19 H27 Cl O2 1 LMST02020019
4-Coumaryl alcohol 4-Coumaryl alcohol [ C9 H10 O2, overall=47.23, db=47.23, CAS ID=1076-38-6, KEGG ID=C02646, METLIN ID=6971, HMP ID=HMDB03654 ] 1076-38-6 4-Coumaryl alcohol + 150.0681 4.426 47.23 C02646 (133.0653, 1745.88)(151.0751, 3852.42) FindByMolecularFeature C9 H10 O2 1 HMDB03654
4-Dedimethylamino-4-oxo-anhydrotetracycline 4-Dedimethylamino-4-oxo-anhydrotetracycline [ C20 H15 N O8, overall=70.18, db=70.18, Lipid ID=LMPK07000007, KEGG ID=C06627, METLIN ID=41028 ] 4-Dedimethylamino-4-oxo-anhydrotetracycline - 397.082 4.316 70.18 C06627 (396.0747, 3836.31)(397.0769, 966.81) FindByMolecularFeature C20 H15 N O8 1 LMPK07000007
4-Dedimethylamino-4-oxo-anhydrotetracycline -4.397 4-Dedimethylamino-4-oxo-anhydrotetracycline [ C20 H15 N O8, overall=53.75, db=53.75, Lipid ID=LMPK07000007, KEGG ID=C06627, METLIN ID=41028 ] 4-Dedimethylamino-4-oxo-anhydrotetracycline -4.397 - 397.0814 4.397 53.75 C06627 (396.0741, 2406.42)(397.0786, 897.95) FindByMolecularFeature C20 H15 N O8 1 LMPK07000007
4-Dimethylamino-L-phenylalanine +1.715 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=59.80, db=59.80, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +1.715 + 208.1217 1.715 59.8 C18619 (209.1289, 8424.34)(210.1289, 2041.94) FindByMolecularFeature C11 H16 N2 O2 1
4-Dimethylamino-L-phenylalanine +2.431 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=78.65, db=78.65, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +2.431 + 208.1217 2.431 78.65 C18619 (209.129, 16372.16)(210.1328, 2873.55) FindByMolecularFeature C11 H16 N2 O2 1
4-Dimethylamino-L-phenylalanine +3.434 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=53.31, db=53.31, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +3.434 + 208.1222 3.434 53.31 C18619 (209.1295, 7864.98)(210.1284, 2276.36) FindByMolecularFeature C11 H16 N2 O2 1
4E,9Z-Tetradecadienal +3.109 4E,9Z-Tetradecadienal [ C14 H24 O, overall=77.37, db=77.37, Lipid ID=LMFA06000174, METLIN ID=46464 ] 4E,9Z-Tetradecadienal +3.109 + 230.1634 3.109 77.37 (231.1707, 9420.95)(232.1744, 1799.54) FindByMolecularFeature C14 H24 O 1 LMFA06000174
4E-Tridecenyl acetate -12.365 4E-Tridecenyl acetate [ C15 H28 O2, overall=46.33, db=46.33, Lipid ID=LMFA05000313, METLIN ID=46264 ] 4E-Tridecenyl acetate -12.365 - 240.2086 12.365 46.33 (239.2011, 1951.22)(299.2229, 1088.42) FindByMolecularFeature C15 H28 O2 1 LMFA05000313
4-Formylsalicylic acid +1.135 4-Formylsalicylic acid [ C8 H6 O4, overall=35.79, db=35.79, CAS ID=51572-88-4, KEGG ID=C14100, METLIN ID=69795 ] 51572-88-4 4-Formylsalicylic acid +1.135 + 166.0285 1.135 35.79 C14100 (184.062, 3589.18)(333.0658, 1524.9) FindByMolecularFeature C8 H6 O4 1
4-Guanidino-1-butanol +1.015 4-Guanidino-1-butanol [ C5 H13 N3 O, overall=94.17, db=94.17, KEGG ID=C17146, METLIN ID=71589 ] 4-Guanidino-1-butanol +1.015 + 131.1059 1.015 94.17 C17146 (132.1132, 133599.75)(133.1164, 9463.13)(134.117, 5382.3) FindByMolecularFeature C5 H13 N3 O 1
4-Heptyloxyphenol +13.286 4-Heptyloxyphenol [ C13 H20 O2, overall=48.44, db=48.44, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +13.286 + 225.1744 13.286 48.44 C14236 (226.1816, 4494.54)(227.1772, 1715.01) FindByMolecularFeature C13 H20 O2 1
4-Heptyloxyphenol +5.183 4-Heptyloxyphenol [ C13 H20 O2, overall=71.16, db=71.16, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +5.183 + 225.1737 5.183 71.16 C14236 (226.181, 11653.42)(227.1842, 2671.85) FindByMolecularFeature C13 H20 O2 1
4-Heptyloxyphenol +9.58 4-Heptyloxyphenol [ C13 H20 O2, overall=68.74, db=68.74, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +9.58 + 208.1468 9.58 68.74 C14236 (209.154, 7679.23)(210.1589, 1730.98) FindByMolecularFeature C13 H20 O2 1
4-heptynoic acid 4-heptynoic acid [ C7 H10 O2, overall=47.23, db=47.23, METLIN ID=35143 ] 4-heptynoic acid + 144.0792 4.148 47.23 (127.0756, 4131.29)(145.0869, 3794.99) FindByMolecularFeature C7 H10 O2 1
4-hydroperoxy 2-Nonenal 4-hydroperoxy 2-Nonenal [ C9 H16 O3, overall=61.36, db=61.36, CAS ID=7439-43-2, METLIN ID=44823 ] 7439-43-2 4-hydroperoxy 2-Nonenal - 172.11 7.775 61.36 (171.1027, 3052.29)(172.1061, 830.7) FindByMolecularFeature C9 H16 O3 1
4-hydroxy-2-oxo-Heptanedioic acid 4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, overall=26.29, db=26.29, Lipid ID=LMFA01170052, METLIN ID=74924 ] 4-hydroxy-2-oxo-Heptanedioic acid - 190.0455 1.015 26.29 (379.0839, 1386.52)(189.0381, 1757.68) FindByMolecularFeature C7 H10 O6 1 LMFA01170052
4-hydroxy-2-oxo-Heptanedioic acid -1.386 4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, overall=47.61, db=47.61, Lipid ID=LMFA01170052, METLIN ID=74924 ] 4-hydroxy-2-oxo-Heptanedioic acid -1.386 - 190.0467 1.386 47.61 (189.0405, 2965.56)(249.0592, 2360.81) FindByMolecularFeature C7 H10 O6 1 LMFA01170052
4-Hydroxy-2-quinolone 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=47.56, db=47.56, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone - 161.0478 3.455 47.56 C16716 (160.0405, 2805.06)(206.0462, 1038.61) FindByMolecularFeature C9 H7 N O2 1
4-Hydroxy-2-quinolone +3.684 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=85.35, db=85.35, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +3.684 + 161.0482 3.684 85.35 C16716 (162.0555, 55050.33)(163.0591, 5862.88) FindByMolecularFeature C9 H7 N O2 1
4-Hydroxy-3-nitrosobenzamide 4-Hydroxy-3-nitrosobenzamide [ C7 H6 N2 O3, overall=45.11, db=45.11, KEGG ID=C12114, METLIN ID=69313 ] 4-Hydroxy-3-nitrosobenzamide + 166.0385 3.505 45.11 C12114 (189.028, 2118.69)(167.0458, 15045.12) FindByMolecularFeature C7 H6 N2 O3 1
4-Hydroxy-6-methylpretetramide 4-Hydroxy-6-methylpretetramide [ C20 H15 N O7, overall=68.85, db=68.85, CAS ID=, KEGG ID=C06628, METLIN ID=63774 ] 4-Hydroxy-6-methylpretetramide - 381.0872 5.134 68.85 C06628 (380.08, 4134.78)(381.0826, 773.67) FindByMolecularFeature C20 H15 N O7 1
4-Hydroxyethinylestradiol +5.04 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=46.99, db=46.99, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol +5.04 + 312.1725 5.04 46.99 (335.1622, 2843.17)(313.179, 2806.72) FindByMolecularFeature C20 H24 O3 1
4-Hydroxy-N-desmethyltamoxifen 4-Hydroxy-N-desmethyltamoxifen [ C25 H27 N O2, overall=58.90, db=58.90, CAS ID=112093-28-4, KEGG ID=C16547, METLIN ID=71233 ] 112093-28-4 4-Hydroxy-N-desmethyltamoxifen + 373.2023 7.71 58.9 C16547 (374.2096, 4145.85)(375.2109, 1421.89) FindByMolecularFeature C25 H27 N O2 1
4-Hydroxyoxprenolol glucuronide 4-Hydroxyoxprenolol glucuronide [ C21 H31 N O10, overall=43.83, db=43.83, CAS ID=, METLIN ID=1683 ] 4-Hydroxyoxprenolol glucuronide + 457.1938 3.428 43.83 (458.2011, 3557.34)(459.2082, 1671.58)(460.194, 1193.99) FindByMolecularFeature C21 H31 N O10 1
4'-Hydroxypenbutolol glucuronide 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=91.56, db=91.56, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide - 543.2658 6.807 91.56 (542.2586, 21695.95)(543.2628, 6392.31)(544.2636, 1460.59) FindByMolecularFeature C24 H37 N O9 1
4'-Hydroxypenbutolol glucuronide -6.903 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=95.54, db=95.54, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide -6.903 - 543.2664 6.903 95.54 (542.2592, 83615.23)(543.2625, 24783.64)(544.2656, 5661.76)(545.2685, 784.28) FindByMolecularFeature C24 H37 N O9 1
4'-Hydroxypenbutolol glucuronide -7.285 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=71.50, db=71.50, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide -7.285 - 543.2661 7.285 71.5 (542.2588, 6503.0)(543.2634, 1946.26) FindByMolecularFeature C24 H37 N O9 1
4'-Hydroxytrimethoprim +3.046 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=80.18, db=80.18, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim +3.046 + 293.1478 3.046 80.18 (294.1551, 11821.18)(295.157, 2173.09) FindByMolecularFeature C13 H16 N4 O3 1
4'-Hydroxytrimethoprim +3.136 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=83.47, db=83.47, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim +3.136 + 293.1478 3.136 83.47 (294.1551, 10098.27)(295.1584, 1591.17) FindByMolecularFeature C13 H16 N4 O3 1
4'-Hydroxytrimethoprim +7.993 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=82.28, db=82.28, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim +7.993 + 276.122 7.993 82.28 (277.1293, 10497.67)(278.1338, 1850.36) FindByMolecularFeature C13 H16 N4 O3 1
4-Isopropylbenzoic acid +1.4 4-Isopropylbenzoic acid [ C10 H12 O2, overall=27.87, db=27.87, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ] 536-66-3 4-Isopropylbenzoic acid +1.4 + 164.0827 1.4 27.87 C06578 (182.1165, 5390.79)(329.1726, 8643.99) FindByMolecularFeature C10 H12 O2 1
4-Isopropylbenzoic acid +11.291 4-Isopropylbenzoic acid [ C10 H12 O2, overall=67.77, db=67.77, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ] 536-66-3 4-Isopropylbenzoic acid +11.291 + 164.0845 11.291 67.77 C06578 (165.0918, 5745.67)(166.0932, 1069.56) FindByMolecularFeature C10 H12 O2 1
4-Ketoretinoic acid glucuronide 4-Ketoretinoic acid glucuronide [ C26 H34 O9, overall=71.37, db=71.37, CAS ID=129518-39-4, METLIN ID=2283 ] 129518-39-4 4-Ketoretinoic acid glucuronide - 490.2185 5.263 71.37 (489.2112, 2841.79)(490.2155, 903.63) FindByMolecularFeature C26 H34 O9 1
4-Methoxytyramine +1.686 4-Methoxytyramine [ C9 H13 N O2, overall=58.31, db=58.31, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ] 3213-30-7 4-Methoxytyramine +1.686 + 167.0958 1.686 58.31 (168.103, 7832.31)(169.1017, 1649.86) FindByMolecularFeature C9 H13 N O2 1 HMDB12162
4-Methoxytyramine +2.844 4-Methoxytyramine [ C9 H13 N O2, overall=78.62, db=78.62, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ] 3213-30-7 4-Methoxytyramine +2.844 + 167.095 2.844 78.62 (168.1023, 7229.91)(169.1058, 1135.83) FindByMolecularFeature C9 H13 N O2 1 HMDB12162
4-Methyl-3-oxoadipate 4-Methyl-3-oxoadipate [ C7 H10 O5, overall=47.29, db=47.29, KEGG ID=C18312, METLIN ID=72148 ] 4-Methyl-3-oxoadipate - 174.0524 3.414 47.29 C18312 (347.0924, 773.75)(173.0453, 4729.77) FindByMolecularFeature C7 H10 O5 1
4-Methyl-3-oxoadipate-enol-lactone 4-Methyl-3-oxoadipate-enol-lactone [ C7 H8 O4, overall=47.43, db=47.43, KEGG ID=C18311, METLIN ID=72147 ] 4-Methyl-3-oxoadipate-enol-lactone - 156.0424 1.22 47.43 C18311 (155.0348, 2527.5)(215.0566, 1333.96) FindByMolecularFeature C7 H8 O4 1
4-Methyl-5-thiazoleethanol 4-Methyl-5-thiazoleethanol [ C6 H9 N O S, overall=98.62, db=98.62, CAS ID=137-00-8, KEGG ID=C04294, METLIN ID=1873 ] 137-00-8 4-Methyl-5-thiazoleethanol + 143.0408 3.92 98.62 C04294 (144.0481, 34231.16)(145.0511, 2774.47)(146.0456, 1748.2) FindByMolecularFeature C6 H9 N O S 1
4-Methylburimamide 4-Methylburimamide [ C10 H18 N4 S, overall=40.26, db=40.26, KEGG ID=C11801, METLIN ID=69230 ] 4-Methylburimamide + 226.1228 6.578 40.26 C11801 (249.1131, 3437.14)(227.1278, 2036.82) FindByMolecularFeature C10 H18 N4 S 1
4-Methylhistamine +3.425 4-Methylhistamine [ C6 H11 N3, overall=67.61, db=67.61, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ] 36507-31-0 4-Methylhistamine +3.425 + 125.0939 3.425 67.61 C17929 (126.1012, 213574.64)(127.104, 5078.54) FindByMolecularFeature C6 H11 N3 1
4-Methylthiobutyl-desulfoglucosinolate 4-Methylthiobutyl-desulfoglucosinolate [ C12 H23 N O6 S2, overall=52.83, db=52.83, CAS ID=, KEGG ID=C17248, METLIN ID=64514 ] 4-Methylthiobutyl-desulfoglucosinolate - 387.1003 1.283 52.83 C17248 (386.093, 4098.59)(387.0958, 942.81) FindByMolecularFeature C12 H23 N O6 S2 1
4-Methylumbelliferyl heptanoate 4-Methylumbelliferyl heptanoate [ C17 H20 O4, overall=78.59, db=78.59, CAS ID=18319-92-1, METLIN ID=34517 ] 18319-92-1 4-Methylumbelliferyl heptanoate - 334.1404 5.234 78.59 (333.1331, 14523.56)(334.1365, 3102.96) FindByMolecularFeature C17 H20 O4 1
4-n-Hexylphenol 4-n-Hexylphenol [ C12 H18 O, overall=70.06, db=70.06, CAS ID=2446-69-7, KEGG ID=C14465, METLIN ID=70082 ] 2446-69-7 4-n-Hexylphenol + 200.1168 3.162 70.06 C14465 (201.124, 7272.53)(202.1344, 1376.42) FindByMolecularFeature C12 H18 O 1
4-Nitrophenol-alpha-D-galactopyranoside 4-Nitrophenol-alpha-D-galactopyranoside [ C12 H15 N O8, overall=56.55, db=56.55, KEGG ID=C04452, METLIN ID=66185 ] 4-Nitrophenol-alpha-D-galactopyranoside - 301.08 1.352 56.55 C04452 (300.0728, 5543.54)(301.073, 1539.42) FindByMolecularFeature C12 H15 N O8 1
4-O-alpha-Cadinylangolensin +6.713 4-O-alpha-Cadinylangolensin [ C31 H40 O4, overall=49.56, db=49.56, Lipid ID=LMPK12160053, METLIN ID=53226 ] 4-O-alpha-Cadinylangolensin +6.713 + 459.2679 6.713 49.56 (477.302, 12202.38)(478.2986, 1850.68)(936.5624, 1391.0) FindByMolecularFeature C31 H40 O4 1 LMPK12160053
4-O-alpha-Cadinylangolensin +6.792 4-O-alpha-Cadinylangolensin [ C31 H40 O4, overall=51.12, db=51.12, Lipid ID=LMPK12160053, METLIN ID=53226 ] 4-O-alpha-Cadinylangolensin +6.792 + 459.2675 6.792 51.12 (477.3014, 14347.35)(478.3004, 1956.03)(936.5668, 1918.84) FindByMolecularFeature C31 H40 O4 1 LMPK12160053
4-octenal 4-octenal [ C8 H14 O, overall=47.57, db=47.57, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal + 126.1043 7.883 47.57 (127.1111, 1606.65)(144.1382, 3731.98) FindByMolecularFeature C8 H14 O 1 LMFA06000031
4-octenal +12.917 4-octenal [ C8 H14 O, overall=47.19, db=47.19, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal +12.917 + 126.1042 12.917 47.19 (127.112, 3202.93)(144.1368, 1219.61) FindByMolecularFeature C8 H14 O 1 LMFA06000031
4-octenal +8.355 4-octenal [ C8 H14 O, overall=47.46, db=47.46, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal +8.355 + 126.1046 8.355 47.46 (275.1994, 1266.9)(127.1119, 2850.63)(253.2158, 1683.38) FindByMolecularFeature C8 H14 O 1 LMFA06000031
4-octenal +8.872 4-octenal [ C8 H14 O, overall=69.28, db=69.28, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal +8.872 + 126.1046 8.872 69.28 (109.1015, 3776.01)(127.1119, 6697.33)(128.115, 1250.28) FindByMolecularFeature C8 H14 O 1 LMFA06000031
4-octenal -6.196 4-octenal [ C8 H14 O, overall=47.62, db=47.62, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal -6.196 - 144.1151 6.196 47.62 (143.1082, 644.79)(125.0972, 3369.64) FindByMolecularFeature C8 H14 O 1 LMFA06000031
4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside) 4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside) [ C31 H30 O13, overall=66.72, db=66.72, Lipid ID=LMPK12140617, METLIN ID=53094 ] 4'-O-Methylcarthamidin 7-(2-p-coumaroylglucoside) - 610.1709 5.692 66.72 (609.1637, 3726.91)(610.1663, 1286.05) FindByMolecularFeature C31 H30 O13 1 LMPK12140617
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.966 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) [ C36 H36 O11, overall=61.85, db=61.85, Lipid ID=LMPK12050012, METLIN ID=47535 ] 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) -6.966 - 690.2335 6.966 61.85 (689.2262, 7523.59)(690.2298, 3164.32) FindByMolecularFeature C36 H36 O11 1 LMPK12050012
4-Oxo-1-(3-pyridyl)-1-butanone +5.051 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=50.56, db=50.56, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone +5.051 + 141.0816 5.051 50.56 C19567 (164.0715, 6495.58)(165.0687, 1836.56)(305.1503, 3712.62) FindByMolecularFeature C9 H9 N O2 1
4-Oxo-1-(3-pyridyl)-1-butanone +5.807 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=49.43, db=49.43, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone +5.807 + 163.0638 5.807 49.43 C19567 (164.0711, 18953.71)(165.0818, 3571.06) FindByMolecularFeature C9 H9 N O2 1
4-Oxo-1-(3-pyridyl)-1-butanone -3.669 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=87.24, db=87.24, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone -3.669 - 163.0632 3.669 87.24 C19567 (162.0559, 35260.92)(163.0593, 3928.92) FindByMolecularFeature C9 H9 N O2 1
4-Oxo-1-(3-pyridyl)-1-butanone -5.493 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=87.42, db=87.42, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone -5.493 - 163.0632 5.493 87.42 C19567 (162.0559, 20701.21)(163.0588, 2153.5) FindByMolecularFeature C9 H9 N O2 1
4-Oxovalproic acid 4-Oxovalproic acid [ C8 H14 O3, overall=47.43, db=47.43, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid + 158.0943 1.239 47.43 C16655 (339.1757, 1505.19)(176.1283, 9081.35) FindByMolecularFeature C8 H14 O3 1
4-Pentenoic acid, 3-oxo- +1.254 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=46.17, db=46.17, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- +1.254 + 114.0315 1.254 46.17 (132.0655, 1898.6)(229.0702, 3670.26) FindByMolecularFeature C5 H6 O3 1 LMFA01060166
4-Pentenoic acid, 3-oxo- +3.213 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=47.61, db=47.61, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- +3.213 + 114.032 3.213 47.61 (115.039, 2529.58)(246.1, 1224.93) FindByMolecularFeature C5 H6 O3 1 LMFA01060166
4-Pentenoic acid, 3-oxo- -1.611 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=47.52, db=47.52, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- -1.611 - 114.0317 1.611 47.52 (287.0777, 1596.58)(113.0243, 2166.87) FindByMolecularFeature C5 H6 O3 1 LMFA01060166
4-Phenethylphenol 4-Phenethylphenol [ C14 H14 O, overall=47.60, db=47.60, CAS ID=6335-83-7, KEGG ID=C14340, METLIN ID=69978 ] 6335-83-7 4-Phenethylphenol + 198.1041 1.614 47.6 C14340 (181.0988, 1617.78)(199.1118, 3626.14) FindByMolecularFeature C14 H14 O 1
4-Phenethylphenol +1.399 4-Phenethylphenol [ C14 H14 O, overall=32.02, db=32.02, CAS ID=6335-83-7, KEGG ID=C14340, METLIN ID=69978 ] 6335-83-7 4-Phenethylphenol +1.399 + 198.1067 1.399 32.02 C14340 (221.0984, 1559.73)(199.1137, 7840.34) FindByMolecularFeature C14 H14 O 1
4-PIOL +1.1 4-PIOL [ C8 H12 N2 O2, overall=44.66, db=44.66, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL +1.1 + 186.1009 1.1 44.66 C13710 (169.0979, 3395.27)(187.1073, 1797.41) FindByMolecularFeature C8 H12 N2 O2 1
4-PIOL +3.862 4-PIOL [ C8 H12 N2 O2, overall=43.77, db=43.77, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL +3.862 + 168.089 3.862 43.77 C13710 (169.0963, 19467.42)(337.1851, 12352.57)(338.1884, 2552.89) FindByMolecularFeature C8 H12 N2 O2 1
4-Prenyldihydropinosylvin 4-Prenyldihydropinosylvin [ C19 H22 O2, overall=59.59, db=59.59, Lipid ID=LMPK13090041, KEGG ID=C10281, METLIN ID=53268 ] 4-Prenyldihydropinosylvin + 304.1436 5.43 59.59 C10281 (305.1508, 4223.51)(306.1564, 1525.71) FindByMolecularFeature C19 H22 O2 1 LMPK13090041
4-Prenyldihydropinosylvin +3.099 4-Prenyldihydropinosylvin [ C19 H22 O2, overall=58.90, db=58.90, Lipid ID=LMPK13090041, KEGG ID=C10281, METLIN ID=53268 ] 4-Prenyldihydropinosylvin +3.099 + 304.144 3.099 58.9 C10281 (305.1513, 3054.06)(306.1559, 1246.83) FindByMolecularFeature C19 H22 O2 1 LMPK13090041
4-Prenyldihydropinosylvin +6.177 4-Prenyldihydropinosylvin [ C19 H22 O2, overall=62.46, db=62.46, Lipid ID=LMPK13090041, KEGG ID=C10281, METLIN ID=53268 ] 4-Prenyldihydropinosylvin +6.177 + 304.1434 6.177 62.46 C10281 (305.1506, 3976.92)(306.1537, 1451.49) FindByMolecularFeature C19 H22 O2 1 LMPK13090041
4S,5S-antillatoxin A 4S,5S-antillatoxin A [ C28 H45 N3 O5, overall=27.72, db=27.72, METLIN ID=65432 ] 4S,5S-antillatoxin A + 525.3173 6.466 27.72 (526.3245, 2721.04)(527.3183, 1501.28) FindByMolecularFeature C28 H45 N3 O5 1
4S,5S-antillatoxin A +6.075 4S,5S-antillatoxin A [ C28 H45 N3 O5, overall=69.95, db=69.95, METLIN ID=65432 ] 4S,5S-antillatoxin A +6.075 + 525.3173 6.075 69.95 (526.3246, 8763.44)(527.329, 1860.89) FindByMolecularFeature C28 H45 N3 O5 1
4-Sulfobenzaldehyde 4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=74.68, db=74.68, KEGG ID=C06679, METLIN ID=66490 ] 4-Sulfobenzaldehyde - 232.0037 3.748 74.68 C06679 (230.9964, 17076.36)(232.0003, 1750.86) FindByMolecularFeature C7 H6 O4 S 1
4-Sulfobenzoate -4.064 4-Sulfobenzoate [ C7 H6 O5 S, overall=72.05, db=72.05, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ] 636-78-2 4-Sulfobenzoate -4.064 - 262.0143 4.064 72.05 C02236 (261.007, 4190.48)(262.0099, 603.53) FindByMolecularFeature C7 H6 O5 S 1
4-Sulfobenzoate -4.175 4-Sulfobenzoate [ C7 H6 O5 S, overall=97.49, db=97.49, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ] 636-78-2 4-Sulfobenzoate -4.175 - 262.0143 4.175 97.49 C02236 (261.007, 69650.44)(262.01, 8596.47)(263.0064, 3611.01) FindByMolecularFeature C7 H6 O5 S 1
4-tert-Octylphenol 4-tert-Octylphenol [ C14 H22 O, overall=97.83, db=97.83, CAS ID=140-66-9, KEGG ID=C14205, METLIN ID=69877 ] 140-66-9 4-tert-Octylphenol + 223.1943 8.139 97.83 C14205 (224.2015, 146860.98)(225.2046, 25396.56)(226.2058, 2065.25) FindByMolecularFeature C14 H22 O 1
4-Vinylcyclohexene 4-Vinylcyclohexene [ C8 H12, overall=47.58, db=47.58, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ] 100-40-3 4-Vinylcyclohexene + 91.0668 7.798 47.58 C19310 (109.1011, 3029.25)(200.1644, 2241.92) FindByMolecularFeature C8 H12 1
4-Vinylcyclohexene +5.221 4-Vinylcyclohexene [ C8 H12, overall=47.09, db=47.09, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ] 100-40-3 4-Vinylcyclohexene +5.221 + 126.1043 5.221 47.09 C19310 (109.1009, 5668.82)(127.112, 1368.77) FindByMolecularFeature C8 H12 1
4-Vinylcyclohexene +5.263 4-Vinylcyclohexene [ C8 H12, overall=31.44, db=31.44, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ] 100-40-3 4-Vinylcyclohexene +5.263 + 130.077 5.263 31.44 C19310 (131.0848, 2464.66)(261.1599, 1582.84) FindByMolecularFeature C8 H12 1
5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=62.27, db=62.27, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ] 1137-87-7 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene - 234.0162 0.964 62.27 C04486 (233.0091, 14853.87)(234.013, 1264.64)(293.0287, 3377.01) FindByMolecularFeature C12 H10 O S2 1
5(6)-EpETrE-EA 5(6)-EpETrE-EA [ C22 H37 N O3, overall=62.05, db=62.05, Lipid ID=LMFA08040032, METLIN ID=36762 ] 5(6)-EpETrE-EA + 380.3049 7.795 62.05 (381.3121, 3728.06)(382.3133, 1454.52) FindByMolecularFeature C22 H37 N O3 1 LMFA08040032
5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone 5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone [ C19 H18 O9, overall=72.24, db=72.24, Lipid ID=LMPK12113288, METLIN ID=51700 ] 5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone - 390.0937 4.619 72.24 (389.0864, 3394.78)(390.0894, 878.33) FindByMolecularFeature C19 H18 O9 1 LMPK12113288
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone [ C19 H20 O8, overall=77.69, db=77.69, Lipid ID=LMPK12140676, METLIN ID=53153 ] 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone + 376.1161 5.763 77.69 (399.1059, 3943.27)(394.1498, 13141.72)(395.1551, 2309.03) FindByMolecularFeature C19 H20 O8 1 LMPK12140676
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone -5.752 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone [ C19 H20 O8, overall=75.70, db=75.70, Lipid ID=LMPK12140676, METLIN ID=53153 ] 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone -5.752 - 376.1147 5.752 75.7 (375.1074, 8208.8)(376.1113, 2098.75) FindByMolecularFeature C19 H20 O8 1 LMPK12140676
5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone 5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone [ C18 H18 O7, overall=74.04, db=74.04, Lipid ID=LMPK12140536, METLIN ID=53018 ] 5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone + 346.1035 6.15 74.04 (347.1107, 6163.16)(348.1135, 1187.96) FindByMolecularFeature C18 H18 O7 1 LMPK12140536
5,6,7,8-tetrahydro-2-Naphthoic Acid 5,6,7,8-tetrahydro-2-Naphthoic Acid [ C11 H12 O2, overall=46.54, db=46.54, CAS ID=1131-63-1, KEGG ID=C14111, METLIN ID=45039 ] 1131-63-1 5,6,7,8-tetrahydro-2-Naphthoic Acid + 176.0825 3.692 46.54 C14111 (199.0725, 1999.56)(353.1716, 1867.56) FindByMolecularFeature C11 H12 O2 1
5,6-Dihydroxy-7,8,4'-trimethoxyflavone 5,6-Dihydroxy-7,8,4'-trimethoxyflavone [ C18 H16 O7, overall=82.02, db=82.02, Lipid ID=LMPK12111449, METLIN ID=49872 ] 5,6-Dihydroxy-7,8,4'-trimethoxyflavone - 344.0887 5.171 82.02 (343.0814, 6782.57)(344.0852, 1361.41) FindByMolecularFeature C18 H16 O7 1 LMPK12111449
5,6-Dihydroxy-7,8,4'-trimethoxyflavone -5.529 5,6-Dihydroxy-7,8,4'-trimethoxyflavone [ C18 H16 O7, overall=78.98, db=78.98, Lipid ID=LMPK12111449, METLIN ID=49872 ] 5,6-Dihydroxy-7,8,4'-trimethoxyflavone -5.529 - 344.0882 5.529 78.98 (343.081, 5897.37)(344.085, 1246.36) FindByMolecularFeature C18 H16 O7 1 LMPK12111449
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=47.21, db=47.21, Lipid ID=LMPK12140458, METLIN ID=52940 ] 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone + 360.1216 6.306 47.21 (383.1117, 2595.37)(378.1551, 4942.08) FindByMolecularFeature C19 H20 O7 1 LMPK12140458
5,7-Dihydroxy-8,2'-dimethoxyflavanone 5,7-Dihydroxy-8,2'-dimethoxyflavanone [ C17 H16 O6, overall=81.72, db=81.72, Lipid ID=LMPK12140643, METLIN ID=53120 ] 5,7-Dihydroxy-8,2'-dimethoxyflavanone - 316.0942 5.36 81.72 (315.0869, 4558.33)(316.0907, 994.54) FindByMolecularFeature C17 H16 O6 1 LMPK12140643
5,7-Dihydroxyflavone 7-benzoate 5,7-Dihydroxyflavone 7-benzoate [ C22 H14 O5, overall=70.76, db=70.76, Lipid ID=LMPK12110191, METLIN ID=48622 ] 5,7-Dihydroxyflavone 7-benzoate + 358.0839 3.527 70.76 (359.0912, 7641.78)(360.0983, 1377.01) FindByMolecularFeature C22 H14 O5 1 LMPK12110191
5?-Cholestane-3?,6?,7?,25,26-pentol 5?-Cholestane-3?,6?,7?,25,26-pentol [ C27 H48 O5, overall=47.52, db=47.52, METLIN ID=43041 ] 5?-Cholestane-3?,6?,7?,25,26-pentol + 452.3502 9.263 47.52 (475.3396, 2064.07)(470.3839, 1551.67) FindByMolecularFeature C27 H48 O5 1
508.6561@0.895 508.6561@0.895 + 508.6561 0.895 (1040.2972, 2208.14)(526.6908, 4980.96) FindByMolecularFeature 1
510.3527@13.787 510.3527@13.787 + 510.3527 13.787 (511.36, 2999.24)(512.3693, 1726.51) FindByMolecularFeature 1
511.3486@7.781 511.3486@7.781 + 511.3486 7.781 (512.3559, 1986.28)(513.3443, 1207.11) FindByMolecularFeature 1
511.6702@0.885 511.6702@0.885 - 511.6702 0.885 (510.663, 11334.12)(511.6605, 1042.62)(512.6601, 14191.06) FindByMolecularFeature 1
514.6326@0.894 514.6326@0.894 - 514.6326 0.894 (1028.2585, 5265.86)(1029.2792, 1352.82)(1030.2585, 4559.63)(1031.2572, 1626.8)(1032.2538, 3682.22)(1033.2577, 1389.21)(1034.252, 3014.79)(513.6239, 1334.78) FindByMolecularFeature 1
516.8121@6.145 516.8121@6.145 + 516.8121 6.145 (517.8196, 15486.44)(518.8233, 2956.78)(1034.628, 3137.07)(1035.6349, 2035.54) FindByMolecularFeature 1
517.8121@5.971 517.8121@5.971 + 517.8121 5.971 (518.8194, 8805.27)(519.8231, 1908.73) FindByMolecularFeature 1
522.6547@6.278 522.6547@6.278 + 522.6547 6.278 (523.662, 16442.32)(524.6664, 1962.77) FindByMolecularFeature 1
525.6214@0.9 525.6214@0.9 + 525.6214 0.9 (548.6105, 30312.71)(1074.2345, 3118.3) FindByMolecularFeature 1
527.5974@0.891 527.5974@0.891 - 527.5974 0.891 (1100.189, 2155.09)(1101.1948, 2156.74)(1102.1996, 1863.84)(526.5924, 1646.7) FindByMolecularFeature 1
527.6197@0.9 527.6197@0.9 + 527.6197 0.9 (550.6084, 24087.22)(1078.2402, 2433.39) FindByMolecularFeature 1
527.6634@0.887 527.6634@0.887 - 527.6634 0.887 (526.6535, 6358.8)(586.6799, 6438.54) FindByMolecularFeature 1
527.683@0.888 527.683@0.888 - 527.683 0.888 (526.6792, 3838.69)(508.6636, 5053.01) FindByMolecularFeature 1
530.8107@5.81 530.8107@5.81 + 530.8107 5.81 (531.818, 7398.68)(532.8196, 1915.17) FindByMolecularFeature 1
531.6498@0.89 531.6498@0.89 - 531.6498 0.89 (530.6395, 3646.09)(576.6504, 4638.02) FindByMolecularFeature 1
532.6185@0.891 532.6185@0.891 - 532.6185 0.891 (1064.2283, 2127.06)(1065.2236, 1818.24)(1066.2242, 2072.26)(531.6125, 1200.09) FindByMolecularFeature 1
533.5967@0.89 533.5967@0.89 - 533.5967 0.89 (1126.2144, 1725.13)(1127.188, 1312.5)(532.5876, 2580.79) FindByMolecularFeature 1
533.6087@0.891 533.6087@0.891 - 533.6087 0.891 (1112.2112, 2209.17)(532.6018, 2627.52)(592.6244, 2504.39) FindByMolecularFeature 1
535.5978@0.89 535.5978@0.89 - 535.5978 0.89 (1116.1964, 2528.85)(534.5891, 1752.9) FindByMolecularFeature 1
535.6548@6.575 535.6548@6.575 + 535.6548 6.575 (536.6621, 8407.23)(537.6661, 1860.91) FindByMolecularFeature 1
537.712@0.883 537.712@0.883 - 537.712 0.883 (536.7059, 2843.72)(518.6938, 7650.59) FindByMolecularFeature 1
538.827@6.211 538.827@6.211 + 538.827 6.211 (539.8343, 7655.9)(540.8337, 2061.24) FindByMolecularFeature 1
539.5797@0.892 539.5797@0.892 - 539.5797 0.892 (1138.1685, 1962.21)(1139.1656, 1614.94)(1140.162, 2002.07)(538.5738, 2985.42) FindByMolecularFeature 1
539.8244@6.052 539.8244@6.052 + 539.8244 6.052 (540.8317, 10271.78)(541.8346, 1935.77) FindByMolecularFeature 1
540.8326@5.926 540.8326@5.926 + 540.8326 5.926 (541.8399, 17103.75)(542.8439, 1841.51) FindByMolecularFeature 1
541.6671@0.886 541.6671@0.886 - 541.6671 0.886 (1128.3391, 574.35)(540.6593, 3729.06) FindByMolecularFeature 1
543.7532@0.883 543.7532@0.883 - 543.7532 0.883 (542.7459, 12683.63)(543.7495, 1459.2)(544.7303, 5247.18) FindByMolecularFeature 1
546.8365@6.571 546.8365@6.571 + 546.8365 6.571 (547.8438, 12815.64)(548.8486, 1435.1) FindByMolecularFeature 1
547.6346@0.887 547.6346@0.887 - 547.6346 0.887 (546.6227, 2520.94)(606.6501, 7368.72) FindByMolecularFeature 1
549.2141@9.056 549.2141@9.056 - 549.2141 9.056 (548.2068, 2773.69)(549.2082, 1769.94) FindByMolecularFeature 1
549.7007@0.885 549.7007@0.885 - 549.7007 0.885 (548.6934, 5248.25)(549.6863, 634.23)(550.6881, 2727.25) FindByMolecularFeature 1
549.8579@0.832 549.8579@0.832 - 549.8579 0.832 (548.8506, 1938.49)(549.8482, 1285.31)(550.8483, 1202.85) FindByMolecularFeature 1
552.1792@9.055 552.1792@9.055 - 552.1792 9.055 (551.172, 1045.76)(552.1698, 881.53)(553.1713, 1585.48) FindByMolecularFeature 1
553.5995@0.899 553.5995@0.899 + 553.5995 0.899 (1130.1948, 3394.14)(554.6048, 5124.0) FindByMolecularFeature 1
553.6214@0.897 553.6214@0.897 + 553.6214 0.897 (576.6115, 3400.66)(554.628, 2961.75) FindByMolecularFeature 1
553.6335@0.898 553.6335@0.898 + 553.6335 0.898 (576.6213, 4543.12)(554.643, 3330.59) FindByMolecularFeature 1
553.6715@0.883 553.6715@0.883 - 553.6715 0.883 (552.667, 2242.05)(612.6841, 4979.54) FindByMolecularFeature 1
553.8226@6.338 553.8226@6.338 + 553.8226 6.338 (554.8299, 6698.68)(555.8324, 1441.98) FindByMolecularFeature 1
556.6@0.899 556.6@0.899 + 556.6 0.899 (1136.1957, 3510.29)(574.6322, 5558.17) FindByMolecularFeature 1
557.7316@0.88 557.7316@0.88 - 557.7316 0.88 (556.7243, 11320.1)(557.7294, 872.33)(558.7202, 8380.05) FindByMolecularFeature 1
560.8392@6.271 560.8392@6.271 + 560.8392 6.271 (561.8465, 4092.85)(562.8446, 1500.15) FindByMolecularFeature 1
562.846@5.994 562.846@5.994 + 562.846 5.994 (563.8533, 19775.57)(564.8552, 2226.64) FindByMolecularFeature 1
563.5941@0.896 563.5941@0.896 - 563.5941 0.896 (1126.1862, 1965.94)(562.5867, 34156.7) FindByMolecularFeature 1
563.7116@0.879 563.7116@0.879 - 563.7116 0.879 (562.7037, 1773.57)(622.7256, 6596.8) FindByMolecularFeature 1
564.1735@10.589 564.1735@10.589 - 564.1735 10.589 (563.1662, 1114.58)(564.1702, 925.73)(565.1686, 1688.48) FindByMolecularFeature 1
564.8486@11.628 564.8486@11.628 + 564.8486 11.628 (565.8559, 8657.58)(566.8579, 1904.86) FindByMolecularFeature 1
566.6818@6.404 566.6818@6.404 + 566.6818 6.404 (567.6891, 17333.66)(568.692, 2713.6) FindByMolecularFeature 1
571.6455@0.894 571.6455@0.894 + 571.6455 0.894 (554.6429, 4951.99)(572.6522, 5028.58) FindByMolecularFeature 1
572.6046@0.89 572.6046@0.89 - 572.6046 0.89 (1144.2029, 1963.58)(1145.1909, 2150.38)(571.5966, 1327.5) FindByMolecularFeature 1
573.6956@0.891 573.6956@0.891 + 573.6956 0.891 (596.682, 3014.07)(574.7042, 6219.32) FindByMolecularFeature 1
573.7168@0.885 573.7168@0.885 - 573.7168 0.885 (572.7095, 2207.06)(573.7202, 1261.06)(574.6972, 2151.85) FindByMolecularFeature 1
573.7277@0.877 573.7277@0.877 - 573.7277 0.877 (572.716, 1778.53)(632.7432, 7467.74) FindByMolecularFeature 1
575.6938@0.892 575.6938@0.892 + 575.6938 0.892 (576.701, 9352.74)(577.696, 2573.8)(578.6957, 9713.83) FindByMolecularFeature 1
577.6592@0.882 577.6592@0.882 - 577.6592 0.882 (576.6525, 5310.45)(636.6696, 1893.15) FindByMolecularFeature 1
58.053@14.051 58.053@14.051 + 58.053 14.051 (59.0603, 20948.89)(60.0631, 1613.66) FindByMolecularFeature 1
581.1824@13.153 581.1824@13.153 + 581.1824 13.153 (582.1897, 4534.9)(583.187, 3033.9) FindByMolecularFeature 1
581.6541@0.883 581.6541@0.883 - 581.6541 0.883 (580.6469, 16265.89)(581.6529, 962.22)(582.6441, 11256.3) FindByMolecularFeature 1
587.602@0.886 587.602@0.886 - 587.602 0.886 (586.5947, 9532.76)(587.5801, 1756.3)(588.585, 7662.4) FindByMolecularFeature 1
593.7013@0.888 593.7013@0.888 + 593.7013 0.888 (576.6995, 12811.13)(594.7044, 5053.95) FindByMolecularFeature 1
597.549@0.893 597.549@0.893 - 597.549 0.893 (596.5417, 6661.61)(597.5571, 3977.61)(598.5524, 5437.72) FindByMolecularFeature 1
5-Acetoxypalisadin B 5-Acetoxypalisadin B [ C16 H24 Br2 O3, overall=45.04, db=45.04, METLIN ID=65388 ] 5-Acetoxypalisadin B - 422.0119 3.074 45.04 (421.0046, 6959.24)(422.0062, 1631.2) FindByMolecularFeature C16 H24 Br2 O3 1
5-Acetylamino-6-formylamino-3-methyluracil -2.26 5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=80.66, db=80.66, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ] 5-Acetylamino-6-formylamino-3-methyluracil -2.26 - 226.0702 2.26 80.66 C16365 (225.063, 7974.11)(226.0668, 1106.17) FindByMolecularFeature C8 H10 N4 O4 1 HMDB11105
5a-Dihydrotestosterone sulfate -6.726 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=58.31, db=58.31, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -6.726 - 416.1857 6.726 58.31 (415.1785, 3113.55)(416.1879, 905.86) FindByMolecularFeature C19 H30 O5 S 1 LMST05020023
5-Aminoacenaphthene 5-Aminoacenaphthene [ C12 H11 N, overall=47.33, db=47.33, CAS ID=4657-93-6, KEGG ID=C19319, METLIN ID=73029 ] 4657-93-6 5-Aminoacenaphthene + 191.0723 3.266 47.33 C19319 (192.0786, 1728.54)(400.1808, 1682.98) FindByMolecularFeature C12 H11 N 1
5-aminosalicyluric acid 5-aminosalicyluric acid [ C9 H10 N2 O4, overall=46.13, db=46.13, CAS ID=207747-14-6, METLIN ID=1147 ] 207747-14-6 5-aminosalicyluric acid + 210.0646 3.277 46.13 (233.0537, 4485.75)(211.0719, 6093.2) FindByMolecularFeature C9 H10 N2 O4 1
5-aminosalicyluric acid -2.197 5-aminosalicyluric acid [ C9 H10 N2 O4, overall=82.72, db=82.72, CAS ID=207747-14-6, METLIN ID=1147 ] 207747-14-6 5-aminosalicyluric acid -2.197 - 210.0638 2.197 82.72 (209.0565, 9717.69)(210.0609, 1227.47) FindByMolecularFeature C9 H10 N2 O4 1
5-azauridine 5-azauridine [ C8 H11 N3 O6, overall=46.92, db=46.92, CAS ID=1476-82-0, METLIN ID=686 ] 1476-82-0 5-azauridine + 262.0895 3.503 46.92 (263.0982, 2379.33)(280.1216, 1309.92) FindByMolecularFeature C8 H11 N3 O6 1
5beta-Chola-3,8(14),11-trien-24-oic Acid +6.724 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=81.20, db=81.20, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +6.724 + 354.255 6.724 81.2 (355.2623, 7540.84)(356.2664, 2086.77) FindByMolecularFeature C24 H34 O2 1 LMST04010327
5beta-Chola-3,8(14),11-trien-24-oic Acid +9.895 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=83.88, db=83.88, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +9.895 + 354.2556 9.895 83.88 (355.2629, 17302.38)(356.2664, 4506.86) FindByMolecularFeature C24 H34 O2 1 LMST04010327
5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676 5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676 [ C12 H14 Cl N3 O, overall=44.64, db=44.64, CAS ID=53786-28-0, METLIN ID=2383 ] 53786-28-0 5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676 + 251.0817 3.347 44.64 (252.089, 2001.82)(269.1155, 4852.37) FindByMolecularFeature C12 H14 Cl N3 O 1
5-Chloro-3-methylcatechol 5-Chloro-3-methylcatechol [ C7 H7 Cl O2, overall=47.23, db=47.23, KEGG ID=C03591, METLIN ID=66006 ] 5-Chloro-3-methylcatechol - 158.0135 0.962 47.23 C03591 (157.0078, 14740.37)(217.0263, 9964.54)(203.0114, 45585.81) FindByMolecularFeature C7 H7 Cl O2 1
5-Cholestene-3?,7?,12?,25,26-pentol +10.784 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=78.76, db=78.76, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol +10.784 + 450.3345 10.784 78.76 (473.3242, 1451.62)(468.3683, 7335.68)(469.3703, 2209.22) FindByMolecularFeature C27 H46 O5 1
5-Cholestene-3?,7?,12?,25,26-pentol +9.275 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=55.90, db=55.90, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol +9.275 + 467.3605 9.275 55.9 (468.3678, 4088.4)(469.3692, 2034.85) FindByMolecularFeature C27 H46 O5 1
5-Cholestene-3?,7?,12?,25,26-pentol -9.25 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=71.79, db=71.79, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol -9.25 - 450.3324 9.25 71.79 (449.3251, 4484.31)(450.3292, 1352.12) FindByMolecularFeature C27 H46 O5 1
5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one [ C7 H10 O4, overall=25.02, db=25.02, KEGG ID=C04815, METLIN ID=66262 ] 5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one + 158.0599 3.269 25.02 C04815 (159.0675, 2453.78)(176.0929, 1634.19) FindByMolecularFeature C7 H10 O4 1
5'-Deoxy-5'-fluoroadenosine +1.619 5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=46.64, db=46.64, KEGG ID=C19766, METLIN ID=73343 ] 5'-Deoxy-5'-fluoroadenosine +1.619 + 269.0932 1.619 46.64 C19766 (270.1002, 2851.15)(287.1274, 2723.86) FindByMolecularFeature C10 H12 F N5 O3 1
5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid 5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid [ C11 H16 N2 O5, overall=46.49, db=46.49, CAS ID=18523-97-2, METLIN ID=1764 ] 18523-97-2 5-Ethyl-5-(1-methyl-3-carboxypropyl)barbituric acid + 256.1078 1.381 46.49 (274.1429, 5670.33)(530.2462, 9291.97) FindByMolecularFeature C11 H16 N2 O5 1
5-exo-Hydroxy-1,2-campholide 5-exo-Hydroxy-1,2-campholide [ C10 H16 O3, overall=55.15, db=55.15, KEGG ID=C03843, METLIN ID=66059 ] 5-exo-Hydroxy-1,2-campholide + 206.0939 3.214 55.15 C03843 (207.1012, 6131.24)(208.096, 1462.71) FindByMolecularFeature C10 H16 O3 1
5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- 5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- [ C20 H21 N O2, overall=31.78, db=31.78, CAS ID=99473-15-1, METLIN ID=2745 ] 99473-15-1 5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- + 307.1599 3.531 31.78 (308.1672, 3891.33)(309.1721, 1910.29) FindByMolecularFeature C20 H21 N O2 1
5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- +1.397 5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- [ C20 H21 N O2, overall=61.96, db=61.96, CAS ID=99473-15-1, METLIN ID=2745 ] 99473-15-1 5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- +1.397 + 307.1597 1.397 61.96 (308.167, 6128.59)(309.1703, 1707.75) FindByMolecularFeature C20 H21 N O2 1
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +4.689 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=45.94, db=45.94, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +4.689 + 142.0634 4.689 45.94 (125.06, 5217.07)(143.0708, 5489.63) FindByMolecularFeature C7 H10 O3 1 LMFA01050262
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=38.99, db=38.99, Lipid ID=LMFA01040028, METLIN ID=74460 ] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid + 371.2334 6.582 38.99 (372.2407, 2423.78)(373.2451, 1065.02) FindByMolecularFeature C19 H30 O6 1 LMFA01040028
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -4.293 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid [ C19 H30 O6, overall=75.17, db=75.17, Lipid ID=LMFA01040028, METLIN ID=74460 ] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -4.293 - 354.2033 4.293 75.17 (353.196, 2723.22)(354.1997, 731.83) FindByMolecularFeature C19 H30 O6 1 LMFA01040028
5-Hydroxy-2-acetamidofluorene 5-Hydroxy-2-acetamidofluorene [ C15 H13 N O2, overall=28.34, db=28.34, CAS ID=1147-55-3, KEGG ID=C14678, METLIN ID=70254 ] 1147-55-3 5-Hydroxy-2-acetamidofluorene + 239.0915 1.776 28.34 C14678 (240.0995, 3021.06)(257.1236, 1389.58) FindByMolecularFeature C15 H13 N O2 1
5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone 5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone [ C23 H22 O8, overall=66.57, db=66.57, Lipid ID=LMPK12113227, METLIN ID=51639 ] 5-Hydroxy-3,8-dimethoxy-3',4'-methylenedioxy-7-prenyloxyflavone - 426.1338 6.418 66.57 (425.1265, 2817.44)(426.1305, 792.37) FindByMolecularFeature C23 H22 O8 1 LMPK12113227
5-Hydroxy-6-desmethylprimaquine 5-Hydroxy-6-desmethylprimaquine [ C14 H19 N3 O2, overall=85.70, db=85.70, CAS ID=87321-06-0, METLIN ID=2081 ] 87321-06-0 5-Hydroxy-6-desmethylprimaquine + 278.1745 3.411 85.7 (279.1818, 16315.54)(280.1853, 2864.19) FindByMolecularFeature C14 H19 N3 O2 1
5-Hydroxy-6-desmethylprimaquine +1.718 5-Hydroxy-6-desmethylprimaquine [ C14 H19 N3 O2, overall=67.55, db=67.55, CAS ID=87321-06-0, METLIN ID=2081 ] 87321-06-0 5-Hydroxy-6-desmethylprimaquine +1.718 + 283.1283 1.718 67.55 (284.1356, 4305.42)(285.1408, 1033.77) FindByMolecularFeature C14 H19 N3 O2 1
5-Hydroxyconiferaldehyde 5-Hydroxyconiferaldehyde [ C10 H10 O4, overall=74.49, db=74.49, CAS ID=249647-14-1, KEGG ID=C12204, METLIN ID=64178 ] 249647-14-1 5-Hydroxyconiferaldehyde - 194.0579 3.632 74.49 C12204 (193.0506, 8378.95)(194.0542, 1562.06) FindByMolecularFeature C10 H10 O4 1
5-Hydroxydopamine +1.403 5-Hydroxydopamine [ C8 H11 N O3, overall=50.15, db=50.15, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +1.403 + 169.076 1.403 50.15 (170.0836, 12967.66)(171.0811, 2362.12)(187.1081, 6510.01) FindByMolecularFeature C8 H11 N O3 1 HMDB04817
5-Hydroxydopamine +3.259 5-Hydroxydopamine [ C8 H11 N O3, overall=73.34, db=73.34, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +3.259 + 169.0743 3.259 73.34 (170.0817, 12389.03)(171.0834, 1911.17)(339.1542, 1520.24) FindByMolecularFeature C8 H11 N O3 1 HMDB04817
5-Hydroxydopamine +3.516 5-Hydroxydopamine [ C8 H11 N O3, overall=37.62, db=37.62, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +3.516 + 169.0756 3.516 37.62 (170.0826, 4800.1)(339.1603, 1523.63) FindByMolecularFeature C8 H11 N O3 1 HMDB04817
5-Hydroxyectoine +1.735 5-Hydroxyectoine [ C6 H10 N2 O3, overall=43.94, db=43.94, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine +1.735 + 141.0417 1.735 43.94 C16432 (159.0756, 3401.98)(300.1168, 1696.17) FindByMolecularFeature C6 H10 N2 O3 1
5-Hydroxyferulate 5-Hydroxyferulate [ C10 H10 O5, overall=47.62, db=47.62, CAS ID=, KEGG ID=C05619, METLIN ID=64176 ] 5-Hydroxyferulate - 210.0534 3.67 47.62 C05619 (209.0475, 944.01)(269.0667, 1817.64) FindByMolecularFeature C10 H10 O5 1
5-Hydroxyferulate -3.281 5-Hydroxyferulate [ C10 H10 O5, overall=42.47, db=42.47, CAS ID=, KEGG ID=C05619, METLIN ID=64176 ] 5-Hydroxyferulate -3.281 - 210.0536 3.281 42.47 C05619 (209.046, 1825.29)(255.0521, 1911.22) FindByMolecularFeature C10 H10 O5 1
5-Hydroxykynurenine 5-Hydroxykynurenine [ C10 H12 N2 O4, overall=44.71, db=44.71, CAS ID=, KEGG ID=C05651, METLIN ID=63541 ] 5-Hydroxykynurenine + 101.0487 1.192 44.71 C05651 (225.0878, 2374.98)(102.0552, 2140.3) FindByMolecularFeature C10 H12 N2 O4 1
5-Hydroxymethyl-2-furaldehyde +2.041 5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=46.69, db=46.69, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ] 67-47-0 5-Hydroxymethyl-2-furaldehyde +2.041 + 126.0321 2.041 46.69 C11101 (275.0533, 1499.01)(144.0659, 5583.77) FindByMolecularFeature C6 H6 O3 1
5-Hydroxymethyl-2-furaldehyde +3.133 5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=39.37, db=39.37, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ] 67-47-0 5-Hydroxymethyl-2-furaldehyde +3.133 + 126.0326 3.133 39.37 C11101 (127.0394, 2845.44)(144.0667, 4542.6) FindByMolecularFeature C6 H6 O3 1
5-Hydroxymethyl-2-furaldehyde +3.362 5-Hydroxymethyl-2-furaldehyde [ C6 H6 O3, overall=44.28, db=44.28, CAS ID=67-47-0, KEGG ID=C11101, METLIN ID=68842 ] 67-47-0 5-Hydroxymethyl-2-furaldehyde +3.362 + 126.0329 3.362 44.28 C11101 (127.0397, 3768.85)(270.1005, 2356.84) FindByMolecularFeature C6 H6 O3 1
5-Hydroxymethylcimetidine +1.621 5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=38.71, db=38.71, CAS ID=59359-50-1, METLIN ID=1756 ] 59359-50-1 5-Hydroxymethylcimetidine +1.621 + 286.1248 1.621 38.71 (269.1195, 2014.48)(287.1337, 1827.93) FindByMolecularFeature C10 H16 N6 O S 1
5-Hydroxymethylcimetidine +1.624 5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=42.28, db=42.28, CAS ID=59359-50-1, METLIN ID=1756 ] 59359-50-1 5-Hydroxymethylcimetidine +1.624 + 268.1113 1.624 42.28 (269.1199, 3238.39)(286.1446, 7198.15)(287.1433, 2733.39)(288.1353, 2329.95) FindByMolecularFeature C10 H16 N6 O S 1
5-Hydroxypropafenone 5-Hydroxypropafenone [ C21 H27 N O4, overall=68.57, db=68.57, CAS ID=86384-10-3, METLIN ID=2150 ] 86384-10-3 5-Hydroxypropafenone + 374.2231 1.393 68.57 (375.2303, 18452.58)(376.2284, 4096.32) FindByMolecularFeature C21 H27 N O4 1
5-keto palmitic acid 5-keto palmitic acid [ C16 H30 O3, overall=81.66, db=81.66, Lipid ID=LMFA01060053, METLIN ID=35747 ] 5-keto palmitic acid + 292.2018 11.669 81.66 (293.2091, 6614.8)(294.2132, 905.42) FindByMolecularFeature C16 H30 O3 1 LMFA01060053
5-Ketoeicosatetraenoic acid 5-Ketoeicosatetraenoic acid [ C20 H30 O3, overall=63.17, db=63.17, CAS ID=, METLIN ID=43392 ] 5-Ketoeicosatetraenoic acid - 318.2185 10.612 63.17 (317.2112, 2197.42)(318.2139, 747.91) FindByMolecularFeature C20 H30 O3 1
5-Methoxytryptophan +3.55 5-Methoxytryptophan [ C12 H14 N2 O3, overall=41.59, db=41.59, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ] 2504-22-5 5-Methoxytryptophan +3.55 + 234.0974 3.55 41.59 (235.1065, 1949.1)(252.1293, 1550.21) FindByMolecularFeature C12 H14 N2 O3 1 HMDB02339
5-Methoxytryptophan +3.924 5-Methoxytryptophan [ C12 H14 N2 O3, overall=45.04, db=45.04, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ] 2504-22-5 5-Methoxytryptophan +3.924 + 234.1017 3.924 45.04 (257.0922, 4047.34)(235.1085, 14364.94)(252.1365, 2251.4) FindByMolecularFeature C12 H14 N2 O3 1 HMDB02339
5-Methyl-2-furaldehyde +1.641 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=45.60, db=45.60, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde +1.641 + 88.0538 1.641 45.6 C11115 (111.0446, 1860.63)(89.0596, 1620.78) FindByMolecularFeature C6 H6 O2 1
5-Methyl-2-furaldehyde +3.135 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=45.60, db=45.60, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde +3.135 + 110.0373 3.135 45.6 C11115 (111.0446, 3009.79)(128.0711, 1930.16) FindByMolecularFeature C6 H6 O2 1
5-Methyl-2-furaldehyde -1.388 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=47.01, db=47.01, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde -1.388 - 110.0365 1.388 47.01 C11115 (109.0298, 2576.77)(169.048, 1098.04)(155.0345, 679.15) FindByMolecularFeature C6 H6 O2 1
5-Methyl-2-furaldehyde -3.93 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=47.35, db=47.35, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde -3.93 - 110.0369 3.93 47.35 C11115 (265.0715, 838.85)(109.0297, 2782.08) FindByMolecularFeature C6 H6 O2 1
5-methyl-7-methoxyisoflavone +3.734 5-methyl-7-methoxyisoflavone [ C17 H14 O3, overall=70.18, db=70.18, CAS ID=82517-12-2, METLIN ID=84979 ] 82517-12-2 5-methyl-7-methoxyisoflavone +3.734 + 288.0786 3.734 70.18 (271.0786, 1833.67)(289.0858, 31966.08)(290.0897, 4714.68)(291.0868, 2160.77) FindByMolecularFeature C17 H14 O3 1
5-Methylcytidine +1.403 5-Methylcytidine [ C10 H15 N3 O5, overall=26.33, db=26.33, CAS ID=2140-61-6, METLIN ID=5919, HMP ID=HMDB00982 ] 2140-61-6 5-Methylcytidine +1.403 + 257.0984 1.403 26.33 (258.1058, 3155.45)(275.1321, 2339.29) FindByMolecularFeature C10 H15 N3 O5 1 HMDB00982
5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] 5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] [ C16 H16 N2 O4, overall=79.96, db=79.96, CAS ID=107254-86-4, KEGG ID=C13705, METLIN ID=44306 ] 107254-86-4 5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] + 322.0935 4.658 79.96 C13705 (323.1008, 8366.88)(324.1058, 1483.58) FindByMolecularFeature C16 H16 N2 O4 1
5-Nitro-ortho-anisidine 5-Nitro-ortho-anisidine [ C7 H8 N2 O3, overall=27.65, db=27.65, CAS ID=99-59-2, KEGG ID=C19469, METLIN ID=73163 ] 99-59-2 5-Nitro-ortho-anisidine + 168.0514 0.938 27.65 C19469 (191.0413, 2929.23)(169.0586, 17967.06) FindByMolecularFeature C7 H8 N2 O3 1
5'-O-beta-D-Glucosylpyridoxine +1.337 5'-O-beta-D-Glucosylpyridoxine [ C14 H21 N O8, overall=65.58, db=65.58, KEGG ID=C03996, METLIN ID=66097 ] 5'-O-beta-D-Glucosylpyridoxine +1.337 + 331.1276 1.337 65.58 C03996 (332.1348, 6234.06)(333.1362, 1624.26) FindByMolecularFeature C14 H21 N O8 1
5'-O-beta-D-Glucosylpyridoxine +1.39 5'-O-beta-D-Glucosylpyridoxine [ C14 H21 N O8, overall=56.74, db=56.74, KEGG ID=C03996, METLIN ID=66097 ] 5'-O-beta-D-Glucosylpyridoxine +1.39 + 348.1527 1.39 56.74 C03996 (349.16, 10252.34)(350.1596, 2735.97) FindByMolecularFeature C14 H21 N O8 1
5-O-Feruloylquinic acid 5-O-Feruloylquinic acid [ C17 H20 O9, overall=27.12, db=27.12, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid + 368.1141 1.198 27.12 C02572 (391.103, 2870.88)(386.1485, 2126.88) FindByMolecularFeature C17 H20 O9 1
5-O-Feruloylquinic acid +0.956 5-O-Feruloylquinic acid [ C17 H20 O9, overall=36.94, db=36.94, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid +0.956 + 368.1127 0.956 36.94 C02572 (391.102, 22303.63)(386.1464, 6326.19) FindByMolecularFeature C17 H20 O9 1
5-Phenyl-1,3-oxazinane-2,4-dione +3.189 5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=45.34, db=45.34, KEGG ID=C16596, METLIN ID=71253 ] 5-Phenyl-1,3-oxazinane-2,4-dione +3.189 + 191.0591 3.189 45.34 C16596 (192.0662, 10507.5)(209.0954, 1072.67) FindByMolecularFeature C10 H9 N O3 1
5-Phenylvaleric acid 5-Phenylvaleric acid [ C11 H14 O2, overall=77.65, db=77.65, CAS ID=2270-20-4, METLIN ID=6456, HMP ID=HMDB02043 ] 2270-20-4 5-Phenylvaleric acid - 178.0993 9.456 77.65 (177.092, 3444.64)(178.0954, 639.17) FindByMolecularFeature C11 H14 O2 1 HMDB02043
5''-Phosphoribostamycin 5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=53.64, db=53.64, KEGG ID=C18004, METLIN ID=72000 ] 5''-Phosphoribostamycin - 580.195 6.808 53.64 C18004 (579.1877, 5222.53)(580.1911, 1648.19)(581.1923, 934.13) FindByMolecularFeature C17 H35 N4 O13 P 1
5''-Phosphoribostamycin -6.901 5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=60.16, db=60.16, KEGG ID=C18004, METLIN ID=72000 ] 5''-Phosphoribostamycin -6.901 - 580.1953 6.901 60.16 C18004 (579.188, 9628.89)(580.1919, 2971.31)(581.1922, 1408.2) FindByMolecularFeature C17 H35 N4 O13 P 1
5''-Phosphoribostamycin -7.287 5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=56.13, db=56.13, KEGG ID=C18004, METLIN ID=72000 ] 5''-Phosphoribostamycin -7.287 - 580.1957 7.287 56.13 C18004 (579.1884, 5437.96)(580.1932, 2463.88)(581.1941, 929.06) FindByMolecularFeature C17 H35 N4 O13 P 1
5-Phosphoribosyl-5-aminoimidazole 5-Phosphoribosyl-5-aminoimidazole [ C8 H14 N3 O7 P, overall=45.71, db=45.71, CAS ID=25635-88-5, METLIN ID=6614, HMP ID=HMDB02316 ] 25635-88-5 5-Phosphoribosyl-5-aminoimidazole + 290.1004 3.391 45.71 (313.0915, 2264.82)(308.1326, 2144.15) FindByMolecularFeature C8 H14 N3 O7 P 1 HMDB02316
5-Phosphoribosyl-5-aminoimidazole +3.404 5-Phosphoribosyl-5-aminoimidazole [ C8 H14 N3 O7 P, overall=76.31, db=76.31, CAS ID=25635-88-5, METLIN ID=6614, HMP ID=HMDB02316 ] 25635-88-5 5-Phosphoribosyl-5-aminoimidazole +3.404 + 312.0826 3.404 76.31 (313.0899, 30488.66)(314.0936, 4742.61) FindByMolecularFeature C8 H14 N3 O7 P 1 HMDB02316
5-Phosphoribosyl-5-aminoimidazole +3.484 5-Phosphoribosyl-5-aminoimidazole [ C8 H14 N3 O7 P, overall=60.21, db=60.21, CAS ID=25635-88-5, METLIN ID=6614, HMP ID=HMDB02316 ] 25635-88-5 5-Phosphoribosyl-5-aminoimidazole +3.484 + 312.0824 3.484 60.21 (313.0897, 5930.02)(314.0938, 1377.24) FindByMolecularFeature C8 H14 N3 O7 P 1 HMDB02316
5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone 5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone [ C20 H20 O5, overall=52.95, db=52.95, Lipid ID=LMPK12120090, METLIN ID=51896 ] 5-Prenyl-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxychalcone + 340.1278 3.602 52.95 (341.1351, 4858.27)(342.1475, 1805.1) FindByMolecularFeature C20 H20 O5 1 LMPK12120090
5S-HETE di-endoperoxide -5.337 5S-HETE di-endoperoxide [ C20 H34 O8, overall=77.23, db=77.23, Lipid ID=LMFA03000011, METLIN ID=74966 ] 5S-HETE di-endoperoxide -5.337 - 462.2455 5.337 77.23 (461.2382, 7921.48)(462.2418, 2111.41) FindByMolecularFeature C20 H34 O8 1 LMFA03000011
5Z,7E-Dodecadienal 5Z,7E-Dodecadienal [ C12 H20 O, overall=84.06, db=84.06, Lipid ID=LMFA06000165, METLIN ID=46455 ] 5Z,7E-Dodecadienal + 185.106 5.35 84.06 (203.1398, 24626.15)(204.1437, 3369.28)(388.2483, 1419.48) FindByMolecularFeature C12 H20 O 1 LMFA06000165
6-(Pentylthio)purine 6-(Pentylthio)purine [ C10 H14 N4 S, overall=45.70, db=45.70, CAS ID=5443-89-0, KEGG ID=C14614, METLIN ID=70204 ] 5443-89-0 6-(Pentylthio)purine + 222.0943 1.406 45.7 C14614 (240.1284, 10532.59)(445.1908, 1956.29) FindByMolecularFeature C10 H14 N4 S 1
6-(Pentylthio)purine +1.629 6-(Pentylthio)purine [ C10 H14 N4 S, overall=47.35, db=47.35, CAS ID=5443-89-0, KEGG ID=C14614, METLIN ID=70204 ] 5443-89-0 6-(Pentylthio)purine +1.629 + 222.0935 1.629 47.35 C14614 (240.1275, 5524.97)(445.1935, 1735.64) FindByMolecularFeature C10 H14 N4 S 1
6-(Pentylthio)purine +3.54 6-(Pentylthio)purine [ C10 H14 N4 S, overall=41.42, db=41.42, CAS ID=5443-89-0, KEGG ID=C14614, METLIN ID=70204 ] 5443-89-0 6-(Pentylthio)purine +3.54 + 239.1207 3.54 41.42 C14614 (240.128, 12109.01)(241.1234, 4126.53) FindByMolecularFeature C10 H14 N4 S 1
6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.186 6,7-Dimethyl-8-(1-D-ribityl)lumazine [ C13 H18 N4 O6, overall=75.45, db=75.45, CAS ID=2535-20-8, KEGG ID=C04332, METLIN ID=3455 ] 2535-20-8 6,7-Dimethyl-8-(1-D-ribityl)lumazine +1.186 + 348.1034 1.186 75.45 C04332 (349.1106, 9707.38)(350.1137, 2021.78) FindByMolecularFeature C13 H18 N4 O6 1
6,7-Dimethyl-8-(1-D-ribityl)lumazine +6.328 6,7-Dimethyl-8-(1-D-ribityl)lumazine [ C13 H18 N4 O6, overall=45.11, db=45.11, CAS ID=2535-20-8, KEGG ID=C04332, METLIN ID=3455 ] 2535-20-8 6,7-Dimethyl-8-(1-D-ribityl)lumazine +6.328 + 163.0623 6.328 45.11 C04332 (164.0712, 1531.05)(327.1308, 2289.04) FindByMolecularFeature C13 H18 N4 O6 1
6,7-Dimethyltetrahydropterin 6,7-Dimethyltetrahydropterin [ C8 H13 N5 O, overall=96.08, db=96.08, CAS ID=167423-51-0, METLIN ID=6665, HMP ID=HMDB02397 ] 167423-51-0 6,7-Dimethyltetrahydropterin + 195.1117 0.921 96.08 (218.103, 1801.04)(196.119, 478512.88)(197.1218, 43242.13)(198.1211, 13291.9) FindByMolecularFeature C8 H13 N5 O 1 HMDB02397
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone -7.646 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone [ C33 H46 O7, overall=64.17, db=64.17, CAS ID=, KEGG ID=C11961, METLIN ID=63702 ] 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone -7.646 - 554.3266 7.646 64.17 C11961 (553.3194, 3084.41)(554.3211, 1270.43) FindByMolecularFeature C33 H46 O7 1
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone -7.958 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone [ C33 H46 O7, overall=60.90, db=60.90, CAS ID=, KEGG ID=C11961, METLIN ID=63702 ] 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone -7.958 - 554.3257 7.958 60.9 C11961 (553.3185, 2227.07)(554.3204, 1129.74) FindByMolecularFeature C33 H46 O7 1
6,8-Dihydroxypurine +1.617 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=51.62, db=51.62, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine +1.617 + 152.0323 1.617 51.62 (153.0409, 7783.09)(170.0653, 9359.72)(171.0695, 1488.24) FindByMolecularFeature C5 H4 N4 O2 1 HMDB01182
6,9,12,15,18-Tetracosapentaynoic acid +6.109 6,9,12,15,18-Tetracosapentaynoic acid [ C24 H28 O2, overall=80.86, db=80.86, METLIN ID=35336 ] 6,9,12,15,18-Tetracosapentaynoic acid +6.109 + 370.19 6.109 80.86 (371.1973, 6149.15)(372.2011, 1734.08) FindByMolecularFeature C24 H28 O2 1
6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6b,11b,16b,17a)-Androsta-1,4-diene-17-c 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6b,11b,16b,17a)-Androsta-1,4-diene-17-c [ C24 H30 F2 O6, overall=46.43, db=46.43, CAS ID=59860-88-7, METLIN ID=2938 ] 59860-88-7 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6b,11b,16b,17a)-Androsta-1,4-diene-17-c + 452.2002 0.937 46.43 (475.189, 1456.81)(453.2076, 5364.15) FindByMolecularFeature C24 H30 F2 O6 1
6?-Hydroxy-3-oxochol-4-en-24-oic Acid 6?-Hydroxy-3-oxochol-4-en-24-oic Acid [ C24 H36 O4, overall=75.41, db=75.41, METLIN ID=42982 ] 6?-Hydroxy-3-oxochol-4-en-24-oic Acid + 410.2433 10.011 75.41 (411.2506, 5550.83)(412.253, 1804.38) FindByMolecularFeature C24 H36 O4 1
6'?-Hydroxylovastatin +7.79 6'?-Hydroxylovastatin [ C24 H36 O6, overall=46.08, db=46.08, CAS ID=125638-71-3, METLIN ID=1038 ] 125638-71-3 6'?-Hydroxylovastatin +7.79 + 420.2504 7.79 46.08 (443.2412, 1855.41)(421.2553, 1589.57) FindByMolecularFeature C24 H36 O6 1
6?-Methylprednisolone Acetate -6.614 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=78.24, db=78.24, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate -6.614 - 416.222 6.614 78.24 C08179 (415.2147, 14689.25)(416.2143, 4093.3)(417.2113, 1257.82) FindByMolecularFeature C24 H32 O6 1
6?-Methylprednisolone Acetate -7.345 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=74.47, db=74.47, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate -7.345 - 416.2218 7.345 74.47 C08179 (415.2145, 4915.2)(416.2165, 1261.93) FindByMolecularFeature C24 H32 O6 1
6?-Naltrexol-3-glucuronide 6?-Naltrexol-3-glucuronide [ C26 H33 N O10, overall=92.21, db=92.21, CAS ID=, METLIN ID=1427 ] 6?-Naltrexol-3-glucuronide - 519.2089 7.58 92.21 (518.2016, 7472.24)(519.2052, 2275.36)(520.2056, 654.08) FindByMolecularFeature C26 H33 N O10 1
600.7001@6.638 600.7001@6.638 + 600.7001 6.638 (601.7074, 32880.05)(602.7093, 1613.64) FindByMolecularFeature 1
601.3674@6.764 601.3674@6.764 + 601.3674 6.764 (602.3747, 3549.59)(603.3752, 2817.03) FindByMolecularFeature 1
604.6913@6.291 604.6913@6.291 + 604.6913 6.291 (605.6986, 5852.73)(606.6997, 1569.51) FindByMolecularFeature 1
607.6585@0.881 607.6585@0.881 - 607.6585 0.881 (606.6512, 7867.44)(607.6361, 1186.43)(608.6477, 4560.94) FindByMolecularFeature 1
610.7084@6.52 610.7084@6.52 + 610.7084 6.52 (611.7157, 10031.85)(612.7182, 2363.14) FindByMolecularFeature 1
610.7929@6.931 610.7929@6.931 + 610.7929 6.931 (611.8001, 3685.54)(612.809, 2338.39) FindByMolecularFeature 1
611.7273@8.476 611.7273@8.476 + 611.7273 8.476 (629.7636, 1943.22)(1241.4807, 1736.98) FindByMolecularFeature 1
613.7317@0.881 613.7317@0.881 - 613.7317 0.881 (612.7245, 5715.79)(613.7444, 1335.23) FindByMolecularFeature 1
614.4511@14.472 614.4511@14.472 + 614.4511 14.472 (615.4584, 2759.39)(616.4612, 2182.39) FindByMolecularFeature 1
618.7813@6.93 618.7813@6.93 + 618.7813 6.93 (641.772, 2048.83)(642.7772, 1540.01)(619.7881, 5325.6)(620.7945, 2239.38) FindByMolecularFeature 1
623.6352@0.886 623.6352@0.886 - 623.6352 0.886 (622.6279, 3251.71)(623.6264, 1356.72)(624.6178, 3053.28) FindByMolecularFeature 1
625.7683@0.9 625.7683@0.9 - 625.7683 0.9 (624.761, 2582.02)(625.7592, 974.27) FindByMolecularFeature 1
629.7709@6.942 629.7709@6.942 + 629.7709 6.942 (630.7791, 6763.6)(631.7848, 3653.45)(1260.5461, 3502.14)(1261.5569, 3124.1)(1262.5591, 1971.8) FindByMolecularFeature 1
630.0521@6.794 630.0521@6.794 + 630.0521 6.794 (631.0594, 28528.84)(632.0598, 1689.58) FindByMolecularFeature 1
630.7789@6.943 630.7789@6.943 + 630.7789 6.943 (631.7862, 3691.67)(632.7887, 1671.7) FindByMolecularFeature 1
632.7941@6.964 632.7941@6.964 + 632.7941 6.964 (633.8014, 6314.94)(634.8035, 1603.52) FindByMolecularFeature 1
633.6506@0.892 633.6506@0.892 + 633.6506 0.892 (634.6579, 7171.46)(635.6634, 1420.71)(636.658, 7617.77) FindByMolecularFeature 1
636.0548@6.348 636.0548@6.348 + 636.0548 6.348 (637.062, 25828.5)(638.0601, 1555.86) FindByMolecularFeature 1
638.2951@8.634 638.2951@8.634 + 638.2951 8.634 (639.3024, 3763.01)(640.3034, 2935.79) FindByMolecularFeature 1
638.2952@8.456 638.2952@8.456 + 638.2952 8.456 (639.3024, 2846.18)(640.3067, 2192.76) FindByMolecularFeature 1
640.8843@6.62 640.8843@6.62 + 640.8843 6.62 (641.8916, 3306.09)(642.891, 1821.09) FindByMolecularFeature 1
641.2744@6.949 641.2744@6.949 + 641.2744 6.949 (642.2816, 1973.1)(643.2905, 1540.21) FindByMolecularFeature 1
641.6951@0.879 641.6951@0.879 - 641.6951 0.879 (640.6878, 5486.58)(641.6993, 1686.96)(642.6824, 4938.56) FindByMolecularFeature 1
645.6455@0.883 645.6455@0.883 - 645.6455 0.883 (644.6382, 4119.54)(645.6243, 1372.64)(646.6375, 7070.8) FindByMolecularFeature 1
646.7492@6.924 646.7492@6.924 + 646.7492 6.924 (647.7564, 2462.38)(648.7618, 1858.21) FindByMolecularFeature 1
648.719@6.44 648.719@6.44 + 648.719 6.44 (649.7263, 8844.73)(650.7295, 2779.03) FindByMolecularFeature 1
649.2507@9.243 649.2507@9.243 + 649.2507 9.243 (650.258, 2819.69)(651.2523, 2306.42) FindByMolecularFeature 1
65.0115@0.836 65.0115@0.836 + 65.0115 0.836 (66.0188, 9423.54)(67.0206, 1500.22) FindByMolecularFeature 1
650.5338@0.891 650.5338@0.891 - 650.5338 0.891 (649.5266, 12536.57)(650.5245, 11277.24)(651.5237, 6041.81) FindByMolecularFeature 1
655.2012@13.656 655.2012@13.656 + 655.2012 13.656 (656.2085, 7570.68)(657.2071, 5461.54)(658.2059, 2551.08) FindByMolecularFeature 1
655.6819@0.88 655.6819@0.88 - 655.6819 0.88 (654.6746, 3673.72)(655.6792, 1112.6)(656.667, 6836.46)(657.6683, 1548.11) FindByMolecularFeature 1
656.3784@6.153 656.3784@6.153 + 656.3784 6.153 (657.3857, 3262.96)(658.3915, 2461.23) FindByMolecularFeature 1
658.7344@6.779 658.7344@6.779 + 658.7344 6.779 (659.7416, 16599.22)(660.7453, 4787.97) FindByMolecularFeature 1
659.3038@6.924 659.3038@6.924 + 659.3038 6.924 (660.3111, 2320.3)(661.2997, 1673.16) FindByMolecularFeature 1
661.5403@0.892 661.5403@0.892 - 661.5403 0.892 (660.533, 2875.79)(661.535, 1761.52)(662.5321, 2424.05) FindByMolecularFeature 1
664.791@0.933 664.791@0.933 + 664.791 0.933 (665.7983, 2843.98)(666.797, 1677.36) FindByMolecularFeature 1
665.617@0.884 665.617@0.884 - 665.617 0.884 (664.6097, 4390.5)(665.5977, 763.34)(666.6055, 2773.25)(667.5932, 0.0) FindByMolecularFeature 1
665.7048@0.879 665.7048@0.879 - 665.7048 0.879 (664.6975, 7247.96)(665.6993, 1821.66) FindByMolecularFeature 1
667.7254@0.886 667.7254@0.886 + 667.7254 0.886 (668.7327, 11967.26)(669.7285, 3536.76)(670.7282, 9741.61) FindByMolecularFeature 1
67.9876@13.441 67.9876@13.441 + 67.9876 13.441 (90.9768, 7572.03)(158.9645, 2568.27) FindByMolecularFeature 1
673.651@0.88 673.651@0.88 - 673.651 0.88 (672.6437, 6679.54)(673.6514, 1163.84)(674.6373, 5880.75) FindByMolecularFeature 1
683.6803@0.88 683.6803@0.88 - 683.6803 0.88 (682.673, 6244.15)(683.6715, 1118.17)(684.6665, 5227.62) FindByMolecularFeature 1
689.7571@0.874 689.7571@0.874 - 689.7571 0.874 (688.7498, 6929.3)(689.7359, 1715.81) FindByMolecularFeature 1
691.7465@0.873 691.7465@0.873 - 691.7465 0.873 (690.7393, 4284.98)(691.761, 2121.44) FindByMolecularFeature 1
697.5717@0.882 697.5717@0.882 - 697.5717 0.882 (696.5644, 4229.05)(697.5627, 1581.28)(698.5615, 3741.63) FindByMolecularFeature 1
6-Acetamido-3-oxohexanoate +2.343 6-Acetamido-3-oxohexanoate [ C8 H13 N O4, overall=70.62, db=70.62, KEGG ID=C03682, METLIN ID=66023 ] 6-Acetamido-3-oxohexanoate +2.343 + 187.0853 2.343 70.62 C03682 (210.0755, 1192.55)(188.0925, 9867.15)(189.0948, 1670.71) FindByMolecularFeature C8 H13 N O4 1
6-Acetamido-3-oxohexanoate +2.993 6-Acetamido-3-oxohexanoate [ C8 H13 N O4, overall=22.79, db=22.79, KEGG ID=C03682, METLIN ID=66023 ] 6-Acetamido-3-oxohexanoate +2.993 + 187.0868 2.993 22.79 C03682 (205.1209, 4005.77)(375.1786, 1670.37) FindByMolecularFeature C8 H13 N O4 1
6-Acetyl-D-glucose -1.129 6-Acetyl-D-glucose [ C8 H14 O7, overall=47.27, db=47.27, KEGG ID=C02655, METLIN ID=65808 ] 6-Acetyl-D-glucose -1.129 - 222.0735 1.129 47.27 C02655 (221.0664, 1967.12)(281.087, 1196.22) FindByMolecularFeature C8 H14 O7 1
6-Acetyl-D-glucose -1.377 6-Acetyl-D-glucose [ C8 H14 O7, overall=47.55, db=47.55, KEGG ID=C02655, METLIN ID=65808 ] 6-Acetyl-D-glucose -1.377 - 222.0739 1.377 47.55 C02655 (221.0668, 1625.11)(281.0874, 1002.66) FindByMolecularFeature C8 H14 O7 1
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.317 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=61.74, db=61.74, KEGG ID=C15256, METLIN ID=70733 ] 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -7.317 - 468.2168 7.317 61.74 C15256 (467.2095, 2605.24)(468.2115, 1099.93) FindByMolecularFeature C23 H31 F O6 1
6-Benzylaminopurine 6-Benzylaminopurine [ C12 H11 N5, overall=85.01, db=85.01, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine + 242.1272 3.879 85.01 C11263 (243.1345, 24966.0)(244.137, 3675.24) FindByMolecularFeature C12 H11 N5 1
6-Benzylaminopurine +1.948 6-Benzylaminopurine [ C12 H11 N5, overall=81.10, db=81.10, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +1.948 + 225.1009 1.948 81.1 C11263 (226.1082, 11728.64)(227.1118, 2226.95) FindByMolecularFeature C12 H11 N5 1
6-Benzylaminopurine +3.007 6-Benzylaminopurine [ C12 H11 N5, overall=85.93, db=85.93, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +3.007 + 225.1013 3.007 85.93 C11263 (226.1086, 23574.61)(227.1111, 4069.12) FindByMolecularFeature C12 H11 N5 1
6-Benzylaminopurine +3.015 6-Benzylaminopurine [ C12 H11 N5, overall=47.59, db=47.59, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +3.015 + 203.1182 3.015 47.59 C11263 (226.1088, 9259.36)(204.1239, 4590.46) FindByMolecularFeature C12 H11 N5 1
6-Benzylaminopurine +3.773 6-Benzylaminopurine [ C12 H11 N5, overall=83.65, db=83.65, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +3.773 + 208.0747 3.773 83.65 C11263 (226.1085, 43784.89)(227.1107, 4961.41)(434.1887, 1436.17) FindByMolecularFeature C12 H11 N5 1
6-Benzylaminopurine +5.314 6-Benzylaminopurine [ C12 H11 N5, overall=44.28, db=44.28, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +5.314 + 225.1019 5.314 44.28 C11263 (248.0905, 1912.85)(226.1096, 3257.99) FindByMolecularFeature C12 H11 N5 1
6-Bromo-2-naphthol 6-Bromo-2-naphthol [ C10 H7 Br O, overall=52.37, db=52.37, CAS ID=15231-91-1, KEGG ID=C14352, METLIN ID=69987 ] 15231-91-1 6-Bromo-2-naphthol + 238.9949 0.835 52.37 C14352 (240.0021, 5219.25)(241.0093, 2238.97)(242.0014, 2342.69) FindByMolecularFeature C10 H7 Br O 1
6-bromo-5,9-hexacosadienoic acid 6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=31.58, db=31.58, Lipid ID=LMFA01090016, METLIN ID=74834 ] 6-bromo-5,9-hexacosadienoic acid + 470.2739 6.823 31.58 (471.2841, 2071.02)(488.3068, 4254.76) FindByMolecularFeature C26 H47 Br O2 1 LMFA01090016
6'''-Deamino-6'''-hydroxyneomycin C 6'''-Deamino-6'''-hydroxyneomycin C [ C23 H45 N5 O14, overall=69.17, db=69.17, KEGG ID=C17588, METLIN ID=71797 ] 6'''-Deamino-6'''-hydroxyneomycin C + 637.2789 3.26 69.17 C17588 (638.2862, 8647.94)(639.2887, 3073.55) FindByMolecularFeature C23 H45 N5 O14 1
6-dehydrotestosterone 17-glucosiduronic acid 6-dehydrotestosterone 17-glucosiduronic acid [ C25 H34 O8, overall=23.89, db=23.89, Lipid ID=LMST05010024, METLIN ID=57942 ] 6-dehydrotestosterone 17-glucosiduronic acid + 462.2283 3.475 23.89 (485.2184, 2334.13)(463.2345, 1642.5) FindByMolecularFeature C25 H34 O8 1 LMST05010024
6-Desmethylprazosin 6-Desmethylprazosin [ C18 H19 N5 O4, overall=81.74, db=81.74, CAS ID=60548-04-1, METLIN ID=2064 ] 60548-04-1 6-Desmethylprazosin + 369.1436 3.366 81.74 (370.1509, 7242.09)(371.1525, 1714.41) FindByMolecularFeature C18 H19 N5 O4 1
6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid [ C16 H20 O2, overall=52.02, db=52.02, METLIN ID=35301 ] 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid + 266.1272 4.719 52.02 (267.1345, 3484.37)(268.1424, 1293.6) FindByMolecularFeature C16 H20 O2 1
6E,8E,14E-Hexadecatriene-10,12-diynoic acid 6E,8E,14E-Hexadecatriene-10,12-diynoic acid [ C16 H18 O2, overall=43.23, db=43.23, Lipid ID=LMFA01030704, METLIN ID=74305 ] 6E,8E,14E-Hexadecatriene-10,12-diynoic acid + 260.141 1.397 43.23 (243.139, 7247.78)(261.1463, 6081.55) FindByMolecularFeature C16 H18 O2 1 LMFA01030704
6E-Dodecen-1-ol 6E-Dodecen-1-ol [ C12 H24 O, overall=85.21, db=85.21, Lipid ID=LMFA05000147, METLIN ID=46099 ] 6E-Dodecen-1-ol + 201.21 8.911 85.21 (202.2172, 35313.69)(203.2203, 5154.05) FindByMolecularFeature C12 H24 O 1 LMFA05000147
6-hydroxy caproic acid +3.701 6-hydroxy caproic acid [ C6 H12 O3, overall=25.19, db=25.19, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ] 6-hydroxy caproic acid +3.701 + 132.0794 3.701 25.19 C06103 (133.0864, 1949.86)(282.1933, 1958.41) FindByMolecularFeature C6 H12 O3 1 LMFA01050015
6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside 6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside [ C25 H28 O11, overall=67.09, db=67.09, Lipid ID=LMPK12130045, METLIN ID=52460 ] 6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside + 521.1917 4.711 67.09 (522.1989, 4622.56)(523.2002, 1551.37) FindByMolecularFeature C25 H28 O11 1 LMPK12130045
6-Hydroxyindolelactate 6-Hydroxyindolelactate [ C11 H11 N O4, overall=51.61, db=51.61, KEGG ID=C05657, METLIN ID=66327 ] 6-Hydroxyindolelactate + 221.0694 4.737 51.61 C05657 (222.0775, 1825.36)(239.1031, 8146.49)(240.111, 3156.34)(241.1081, 1806.44) FindByMolecularFeature C11 H11 N O4 1
6-Hydroxyindolelactate -3.466 6-Hydroxyindolelactate [ C11 H11 N O4, overall=63.95, db=63.95, KEGG ID=C05657, METLIN ID=66327 ] 6-Hydroxyindolelactate -3.466 - 221.0685 3.466 63.95 C05657 (220.0612, 2850.74)(221.0638, 723.16) FindByMolecularFeature C11 H11 N O4 1
6-Hydroxymelatonin +3.473 6-Hydroxymelatonin [ C13 H16 N2 O3, overall=49.84, db=49.84, CAS ID=2208-41-5, KEGG ID=C05643, METLIN ID=7013, HMP ID=HMDB04081 ] 2208-41-5 6-Hydroxymelatonin +3.473 + 248.1164 3.473 49.84 C05643 (249.1237, 3629.63)(250.1294, 1300.83) FindByMolecularFeature C13 H16 N2 O3 1 HMDB04081
6-Hydroxyondansetron 6-Hydroxyondansetron [ C18 H19 N3 O2, overall=41.79, db=41.79, CAS ID=110708-17-3, METLIN ID=1651 ] 110708-17-3 6-Hydroxyondansetron + 349.1381 1.033 41.79 (332.1356, 4022.85)(350.1447, 1644.72) FindByMolecularFeature C18 H19 N3 O2 1
6-Methylthiopurine ribonucleotide 6-Methylthiopurine ribonucleotide [ C11 H15 N4 O7 P S, overall=59.27, db=59.27, CAS ID=7021-52-5, KEGG ID=C16615, METLIN ID=719 ] 7021-52-5 6-Methylthiopurine ribonucleotide - 438.0602 4.954 59.27 C16615 (437.053, 3151.25)(438.0606, 732.53) FindByMolecularFeature C11 H15 N4 O7 P S 1
6-Nitrochrysene 6-Nitrochrysene [ C18 H11 N O2, overall=74.94, db=74.94, CAS ID=7496-02-8, KEGG ID=C19271, METLIN ID=72989 ] 2/8/7496 6-Nitrochrysene + 273.0787 3.407 74.94 C19271 (274.086, 12267.49)(275.0952, 2301.0) FindByMolecularFeature C18 H11 N O2 1
6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose [ C11 H20 O10, overall=83.20, db=83.20, KEGG ID=C11535, METLIN ID=69089 ] 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose + 312.1061 1.205 83.2 C11535 (335.0953, 14053.12)(336.0986, 2034.49)(330.1401, 4575.22) FindByMolecularFeature C11 H20 O10 1
6-O-Methylguanine +1.077 6-O-Methylguanine [ C6 H7 N5 O, overall=47.06, db=47.06, CAS ID=20535-83-5, METLIN ID=64619 ] 20535-83-5 6-O-Methylguanine +1.077 + 165.0658 1.077 47.06 (188.0546, 2826.59)(331.1415, 1781.17) FindByMolecularFeature C6 H7 N5 O 1
6Z,11Z-octadecadienoic acid 6Z,11Z-octadecadienoic acid [ C18 H32 O2, overall=82.74, db=82.74, METLIN ID=34995 ] 6Z,11Z-octadecadienoic acid + 280.2412 9.726 82.74 (303.2321, 3554.14)(281.2478, 5957.79)(282.2514, 1391.19) FindByMolecularFeature C18 H32 O2 1
6Z-hexadecenoic acid +9.741 6Z-hexadecenoic acid [ C16 H30 O2, overall=43.72, db=43.72, METLIN ID=34931 ] 6Z-hexadecenoic acid +9.741 + 254.2245 9.741 43.72 (277.2128, 1790.45)(272.2588, 1663.54) FindByMolecularFeature C16 H30 O2 1
6Z-Nonen-1-ol 6Z-Nonen-1-ol [ C9 H18 O, overall=56.76, db=56.76, Lipid ID=LMFA05000135, METLIN ID=46087 ] 6Z-Nonen-1-ol - 142.1354 8.904 56.76 (141.1289, 865.11)(201.149, 1806.68)(202.1536, 813.73) FindByMolecularFeature C9 H18 O 1 LMFA05000135
7-(3-Methylbut-2-enyl)-L-tryptophan +3.155 7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=55.45, db=55.45, KEGG ID=C19767, METLIN ID=73344 ] 7-(3-Methylbut-2-enyl)-L-tryptophan +3.155 + 294.1324 3.155 55.45 C19767 (295.1397, 5407.52)(296.1432, 1671.27)(297.1443, 1618.31) FindByMolecularFeature C16 H20 N2 O2 1
7-(3-Methylbut-2-enyl)-L-tryptophan +4.178 7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=44.58, db=44.58, KEGG ID=C19767, METLIN ID=73344 ] 7-(3-Methylbut-2-enyl)-L-tryptophan +4.178 + 294.1315 4.178 44.58 C19767 (295.1388, 3678.57)(296.1469, 1301.92) FindByMolecularFeature C16 H20 N2 O2 1
7,12-Dimethylbenz[a]anthracene 7,12-Dimethylbenz[a]anthracene [ C20 H16, overall=84.65, db=84.65, CAS ID=57-97-6, KEGG ID=C19488, METLIN ID=73182 ] 57-97-6 7,12-Dimethylbenz[a]anthracene + 256.1249 3.968 84.65 C19488 (257.1322, 10156.69)(258.1358, 1903.01) FindByMolecularFeature C20 H16 1
7,12-Dimethylbenz[a]anthracene 5,6-oxide 7,12-Dimethylbenz[a]anthracene 5,6-oxide [ C20 H16 O, overall=58.24, db=58.24, CAS ID=39834-38-3, KEGG ID=C19604, METLIN ID=73259 ] 39834-38-3 7,12-Dimethylbenz[a]anthracene 5,6-oxide + 289.1472 7.159 58.24 C19604 (290.1544, 6582.39)(291.1644, 1818.22) FindByMolecularFeature C20 H16 O 1
7,8,7',8'-Tetradehydroastaxanthin 7,8,7',8'-Tetradehydroastaxanthin [ C40 H48 O4, overall=47.42, db=47.42, Lipid ID=LMPR01070052, METLIN ID=41316 ] 7,8,7',8'-Tetradehydroastaxanthin - 592.3584 13.72 47.42 (591.3511, 1568.91)(592.354, 1151.74) FindByMolecularFeature C40 H48 O4 1 LMPR01070052
7,8-Dihydro-14-hydroxynormorphine +6.026 7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=68.78, db=68.78, CAS ID=58477-92-2, METLIN ID=1401 ] 58477-92-2 7,8-Dihydro-14-hydroxynormorphine +6.026 + 306.1582 6.026 68.78 (307.1655, 7140.5)(308.1687, 2111.95) FindByMolecularFeature C16 H19 N O4 1
7,8-Dihydropyrene-7-carboxylate 7,8-Dihydropyrene-7-carboxylate [ C17 H12 O2, overall=42.07, db=42.07, KEGG ID=C18274, METLIN ID=72118 ] 7,8-Dihydropyrene-7-carboxylate + 248.0844 3.211 42.07 C18274 (249.0922, 2219.27)(266.1172, 1616.65) FindByMolecularFeature C17 H12 O2 1
7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid -9.144 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid [ C24 H34 O4, overall=44.77, db=44.77, METLIN ID=42865 ] 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid -9.144 - 386.2447 9.144 44.77 (385.2374, 2393.93)(431.2428, 842.57) FindByMolecularFeature C24 H34 O4 1
7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid 7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid [ C18 H21 F3 O5, overall=58.08, db=58.08, CAS ID=, METLIN ID=44667 ] 7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic Acid - 420.1407 4.933 58.08 (419.1334, 1997.89)(420.1366, 831.05) FindByMolecularFeature C18 H21 F3 O5 1
701.2066@14.178 701.2066@14.178 + 701.2066 14.178 (702.2139, 2798.65)(703.2141, 2172.42) FindByMolecularFeature 1
702.4769@0.893 702.4769@0.893 - 702.4769 0.893 (701.4696, 2510.63)(702.4658, 2052.26)(703.4854, 2253.53) FindByMolecularFeature 1
707.6014@0.883 707.6014@0.883 - 707.6014 0.883 (706.5942, 4019.86)(707.5858, 1484.21)(708.5891, 3473.28) FindByMolecularFeature 1
711.572@0.884 711.572@0.884 - 711.572 0.884 (710.5647, 2166.77)(711.5606, 1076.79)(712.5652, 2681.31) FindByMolecularFeature 1
713.4786@0.891 713.4786@0.891 - 713.4786 0.891 (712.4713, 2796.6)(713.4764, 2509.29)(714.4741, 4266.72) FindByMolecularFeature 1
715.4829@0.891 715.4829@0.891 - 715.4829 0.891 (1429.9689, 963.13)(714.4745, 5371.65)(715.4736, 4042.57)(716.474, 3791.48) FindByMolecularFeature 1
716.3041@7.732 716.3041@7.732 - 716.3041 7.732 (715.2968, 1744.65)(716.3029, 1597.23) FindByMolecularFeature 1
718.4792@0.89 718.4792@0.89 - 718.4792 0.89 (717.4719, 2718.84)(718.488, 2531.07) FindByMolecularFeature 1
719.5054@0.892 719.5054@0.892 - 719.5054 0.892 (718.4982, 2699.1)(719.4909, 1695.83)(720.4934, 2371.32) FindByMolecularFeature 1
725.5625@0.886 725.5625@0.886 - 725.5625 0.886 (724.5552, 1709.97)(725.546, 1038.57)(726.5516, 1463.25) FindByMolecularFeature 1
725.6616@0.88 725.6616@0.88 - 725.6616 0.88 (724.6544, 5402.51)(725.6497, 2387.71)(726.6511, 5877.14) FindByMolecularFeature 1
727.4938@0.891 727.4938@0.891 - 727.4938 0.891 (726.4866, 2059.22)(727.4911, 1659.12)(728.4929, 1664.46) FindByMolecularFeature 1
727.6582@0.878 727.6582@0.878 - 727.6582 0.878 (726.651, 5462.4)(727.6433, 1528.92)(728.6481, 3781.7) FindByMolecularFeature 1
731.4826@0.889 731.4826@0.889 - 731.4826 0.889 (1461.9592, 1114.61)(730.4747, 2054.59)(731.4951, 802.02)(732.4703, 4654.35)(733.4705, 3384.09)(734.4678, 9996.32) FindByMolecularFeature 1
735.6904@0.878 735.6904@0.878 - 735.6904 0.878 (734.6831, 5892.79)(735.6785, 1851.37)(736.6802, 5924.65) FindByMolecularFeature 1
743.2346@14.258 743.2346@14.258 + 743.2346 14.258 (744.2419, 5462.44)(745.2374, 4486.09)(746.2347, 2623.68) FindByMolecularFeature 1
745.7187@0.873 745.7187@0.873 - 745.7187 0.873 (744.7114, 8699.01)(745.7111, 2593.73)(746.7075, 5593.17) FindByMolecularFeature 1
746.3268@8.337 746.3268@8.337 - 746.3268 8.337 (1491.6475, 925.9)(1492.6498, 888.19)(745.3192, 1465.16)(746.3183, 1166.0) FindByMolecularFeature 1
747.7159@0.875 747.7159@0.875 - 747.7159 0.875 (746.7087, 4232.31)(747.6959, 1611.15)(748.6922, 3057.62) FindByMolecularFeature 1
759.5244@0.882 759.5244@0.882 - 759.5244 0.882 (758.5171, 1867.81)(759.5314, 1263.72)(760.5283, 1371.86) FindByMolecularFeature 1
759.7464@0.886 759.7464@0.886 + 759.7464 0.886 (760.7537, 6890.0)(761.7347, 2221.98)(762.745, 6367.9) FindByMolecularFeature 1
761.4719@0.891 761.4719@0.891 - 761.4719 0.891 (760.4646, 2446.59)(761.4555, 1426.27)(762.4705, 2452.06) FindByMolecularFeature 1
767.6629@0.894 767.6629@0.894 + 767.6629 0.894 (768.6702, 3854.46)(769.6511, 2858.27)(770.6585, 4120.4) FindByMolecularFeature 1
768.4486@0.891 768.4486@0.891 - 768.4486 0.891 (767.4414, 3590.08)(768.4316, 3535.89)(769.4443, 2132.44) FindByMolecularFeature 1
778.2062@13.781 778.2062@13.781 + 778.2062 13.781 (779.2135, 2617.9)(780.2112, 1957.62) FindByMolecularFeature 1
779.1843@13.22 779.1843@13.22 + 779.1843 13.22 (780.1916, 2145.07)(781.1914, 1947.53) FindByMolecularFeature 1
78.0817@0.922 78.0817@0.922 + 78.0817 0.922 (101.071, 4708.52)(157.1699, 1298.77) FindByMolecularFeature 1
783.5236@0.889 783.5236@0.889 - 783.5236 0.889 (782.5163, 3200.22)(783.5405, 1289.73)(784.5072, 3503.3) FindByMolecularFeature 1
788.4772@0.891 788.4772@0.891 - 788.4772 0.891 (787.4699, 5921.28)(788.4949, 2067.49)(789.4672, 7240.1) FindByMolecularFeature 1
79.9665@0.903 79.9665@0.903 - 79.9665 0.903 (78.9593, 60478.6)(79.9579, 725.16) FindByMolecularFeature 1
797.4272@0.895 797.4272@0.895 - 797.4272 0.895 (796.42, 20956.86)(797.4304, 2459.13)(798.4168, 13591.77)(799.4333, 1901.93)(800.4174, 8734.65) FindByMolecularFeature 1
7alpha-Hydroxytestololactone 7alpha-Hydroxytestololactone [ C19 H26 O4, overall=16.57, db=16.57, KEGG ID=C15351, METLIN ID=70824 ] 7alpha-Hydroxytestololactone + 318.1797 1.393 16.57 C15351 (341.1708, 2589.28)(319.1865, 5887.71) FindByMolecularFeature C19 H26 O4 1
7-Aminonitrazepam +0.965 7-Aminonitrazepam [ C15 H13 N3 O, overall=27.58, db=27.58, CAS ID=4928-02-3, METLIN ID=1561 ] 2/3/4928 7-Aminonitrazepam +0.965 + 273.0878 0.965 27.58 (274.0976, 2272.38)(291.1201, 1775.0) FindByMolecularFeature C15 H13 N3 O 1
7-Chloroethyltheophylline 7-Chloroethyltheophylline [ C9 H11 Cl N4 O2, overall=73.19, db=73.19, CAS ID=5878-61-5, METLIN ID=44523 ] 5878-61-5 7-Chloroethyltheophylline - 288.0629 1.148 73.19 (287.0556, 6175.15)(288.0593, 830.67)(289.0591, 1765.21) FindByMolecularFeature C9 H11 Cl N4 O2 1
7-Deoxyloganate +1.209 7-Deoxyloganate [ C16 H24 O9, overall=72.16, db=72.16, CAS ID=, KEGG ID=C11636, METLIN ID=64040 ] 7-Deoxyloganate +1.209 + 377.1688 1.209 72.16 C11636 (378.1761, 6902.41)(379.1787, 688.71) FindByMolecularFeature C16 H24 O9 1
7-Epiloganin tetraacetate 7-Epiloganin tetraacetate [ C25 H34 O14, overall=52.33, db=52.33, KEGG ID=C11662, METLIN ID=41174 ] 7-Epiloganin tetraacetate + 575.2185 7.275 52.33 C11662 (576.2257, 3828.06)(577.2302, 1598.13) FindByMolecularFeature C25 H34 O14 1
7H-Dibenzo[c,g]carbazole +3.166 7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=49.52, db=49.52, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ] 194-59-2 7H-Dibenzo[c,g]carbazole +3.166 + 284.1317 3.166 49.52 C19221 (285.139, 24144.52)(286.1365, 4978.9)(287.1321, 3192.05) FindByMolecularFeature C20 H13 N 1
7H-Dibenzo[c,g]carbazole +4.721 7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=72.37, db=72.37, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ] 194-59-2 7H-Dibenzo[c,g]carbazole +4.721 + 267.1048 4.721 72.37 C19221 (268.1121, 12154.91)(269.1213, 2409.36) FindByMolecularFeature C20 H13 N 1
7-Hydroxyrisperidone 7-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=61.98, db=61.98, CAS ID=147663-04-5, METLIN ID=2350 ] 147663-04-5 7-Hydroxyrisperidone + 443.2366 2.263 61.98 (444.2439, 5023.64)(445.2468, 1387.87) FindByMolecularFeature C23 H27 F N4 O3 1
7-keto-n-caprylic acid 7-keto-n-caprylic acid [ C8 H14 O3, overall=75.45, db=75.45, Lipid ID=LMFA01060021, METLIN ID=35716 ] 7-keto-n-caprylic acid - 158.0944 4.267 75.45 (157.0872, 3440.02)(158.0898, 528.57) FindByMolecularFeature C8 H14 O3 1 LMFA01060021
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=20.09, db=20.09, KEGG ID=C15060, METLIN ID=70554 ] 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran + 310.1535 6.177 20.09 C15060 (333.143, 3868.11)(311.1607, 5188.44) FindByMolecularFeature C20 H22 O3 1
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +1.629 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran [ C20 H22 O3, overall=34.42, db=34.42, KEGG ID=C15060, METLIN ID=70554 ] 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +1.629 + 310.1596 1.629 34.42 C15060 (311.1663, 1945.63)(328.1943, 1715.23) FindByMolecularFeature C20 H22 O3 1
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +6.374 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran [ C20 H22 O3, overall=84.47, db=84.47, KEGG ID=C15060, METLIN ID=70554 ] 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran +6.374 + 327.1837 6.374 84.47 C15060 (328.191, 9554.29)(329.1938, 2204.65) FindByMolecularFeature C20 H22 O3 1
7-Methylthioheptyl glucosinolate 7-Methylthioheptyl glucosinolate [ C15 H29 N O9 S3, overall=70.86, db=70.86, KEGG ID=C17252, METLIN ID=71612 ] 7-Methylthioheptyl glucosinolate + 480.1238 3.138 70.86 C17252 (481.1311, 14190.69)(482.134, 3397.33)(483.1272, 1939.63) FindByMolecularFeature C15 H29 N O9 S3 1
7-Methylxanthosine 7-Methylxanthosine [ C11 H15 N4 O6, overall=42.10, db=42.10, CAS ID=, KEGG ID=C16352, METLIN ID=64465 ] 7-Methylxanthosine + 276.1108 3.663 42.1 C16352 (299.0999, 4501.5)(294.1448, 1344.06) FindByMolecularFeature C11 H15 N4 O6 1
7-nonynoic acid +5.223 7-nonynoic acid [ C9 H14 O2, overall=65.90, db=65.90, METLIN ID=35162 ] 7-nonynoic acid +5.223 + 154.0998 5.223 65.9 (137.0962, 2918.79)(155.1071, 15092.21)(156.1093, 3045.38)(172.134, 1818.08) FindByMolecularFeature C9 H14 O2 1
7-Octenoic acid, 5-oxo- +1.317 7-Octenoic acid, 5-oxo- [ C8 H12 O3, overall=46.36, db=46.36, Lipid ID=LMFA01060165, METLIN ID=74797 ] 7-Octenoic acid, 5-oxo- +1.317 + 156.078 1.317 46.36 (335.1446, 1966.0)(174.112, 4668.77) FindByMolecularFeature C8 H12 O3 1 LMFA01060165
7-Octenoic acid, 5-oxo- +5.233 7-Octenoic acid, 5-oxo- [ C8 H12 O3, overall=47.52, db=47.52, Lipid ID=LMFA01060165, METLIN ID=74797 ] 7-Octenoic acid, 5-oxo- +5.233 + 156.079 5.233 47.52 (157.0866, 1872.36)(174.1126, 3406.14) FindByMolecularFeature C8 H12 O3 1 LMFA01060165
7-Oxoheptanoic acid +1.394 7-Oxoheptanoic acid [ C7 H12 O3, overall=47.46, db=47.46, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +1.394 + 144.0784 1.394 47.46 C16590 (162.1119, 3574.69)(289.1644, 3655.43) FindByMolecularFeature C7 H12 O3 1
7-Oxoheptanoic acid +3.524 7-Oxoheptanoic acid [ C7 H12 O3, overall=53.66, db=53.66, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +3.524 + 144.079 3.524 53.66 C16590 (145.0863, 8124.86)(146.0852, 1701.17) FindByMolecularFeature C7 H12 O3 1
7-Oxoheptanoic acid +3.847 7-Oxoheptanoic acid [ C7 H12 O3, overall=45.63, db=45.63, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +3.847 + 144.0791 3.847 45.63 C16590 (127.0754, 2619.25)(145.0865, 5634.87) FindByMolecularFeature C7 H12 O3 1
7-Tridecenoic acid; C13:1n-6 7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=32.74, db=32.74, Lipid ID=LMFA01030595, METLIN ID=74252 ] 7-Tridecenoic acid; C13:1n-6 + 234.1575 0.944 32.74 (217.1542, 4811.04)(235.1649, 4833.25) FindByMolecularFeature C13 H24 O2 1 LMFA01030595
7-Tridecenoic acid; C13:1n-6 +10.239 7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=46.90, db=46.90, Lipid ID=LMFA01030595, METLIN ID=74252 ] 7-Tridecenoic acid; C13:1n-6 +10.239 + 212.178 10.239 46.9 (213.1853, 3936.99)(230.2121, 1859.29) FindByMolecularFeature C13 H24 O2 1 LMFA01030595
8,11,14-nonadecatriynoic acid 8,11,14-nonadecatriynoic acid [ C19 H26 O2, overall=69.02, db=69.02, METLIN ID=35156 ] 8,11,14-nonadecatriynoic acid + 286.1935 11.297 69.02 (287.2007, 5859.88)(288.2086, 1465.56) FindByMolecularFeature C19 H26 O2 1
8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid 8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid [ C20 H32 O6, overall=63.73, db=63.73, METLIN ID=36300 ] 8,15-dihydroperoxy-5,9,11,13-eicosatetraenoic acid + 390.2016 7.377 63.73 (391.2088, 5058.71)(392.2147, 2487.27)(393.2123, 2568.3) FindByMolecularFeature C20 H32 O6 1
8,2'-Dimethoxyflavone 8,2'-Dimethoxyflavone [ C17 H14 O4, overall=71.90, db=71.90, CAS ID=, METLIN ID=43744 ] 8,2'-Dimethoxyflavone + 282.0882 5.191 71.9 (283.0955, 12066.41)(284.1021, 1633.35) FindByMolecularFeature C17 H14 O4 1
8,9-dihydroxy-5,11,14-eicosatrienoic acid 8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=40.11, db=40.11, METLIN ID=36274 ] 8,9-dihydroxy-5,11,14-eicosatrienoic acid + 338.2467 9.725 40.11 (321.2398, 1806.41)(361.2372, 1846.65)(339.2546, 1969.74) FindByMolecularFeature C20 H34 O4 1
8,9-dihydroxy-5,11,14-eicosatrienoic acid +7.093 8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=45.95, db=45.95, METLIN ID=36274 ] 8,9-dihydroxy-5,11,14-eicosatrienoic acid +7.093 + 355.2718 7.093 45.95 (338.269, 2439.43)(356.2788, 3268.51) FindByMolecularFeature C20 H34 O4 1
80.9648@0.915 80.9648@0.915 - 80.9648 0.915 (79.9576, 17757.15)(80.9652, 920.48) FindByMolecularFeature 1
80.9651@5.111 80.9651@5.111 - 80.9651 5.111 (79.9578, 4168.54)(80.9649, 673.63) FindByMolecularFeature 1
802.5368@7.801 802.5368@7.801 + 802.5368 7.801 (803.544, 4506.44)(804.5335, 3504.36) FindByMolecularFeature 1
806.4275@0.901 806.4275@0.901 + 806.4275 0.901 (807.4347, 5141.24)(808.4543, 4898.91)(809.4345, 5295.63) FindByMolecularFeature 1
813.4007@0.894 813.4007@0.894 - 813.4007 0.894 (812.3934, 24111.06)(813.4124, 2386.89)(814.3913, 14151.98)(815.4084, 1608.05)(816.3946, 8390.77)(817.4136, 1733.48)(818.4336, 4135.47) FindByMolecularFeature 1
815.4@0.892 815.4@0.892 - 815.4 0.892 (814.3927, 15988.28)(815.4114, 1564.68)(816.3911, 8705.02)(817.408, 1448.25)(818.3885, 3773.57) FindByMolecularFeature 1
815.4846@0.886 815.4846@0.886 - 815.4846 0.886 (814.4774, 6072.19)(815.4827, 1360.01)(816.4719, 5559.54) FindByMolecularFeature 1
819.4363@0.889 819.4363@0.889 - 819.4363 0.889 (818.429, 6222.02)(819.4095, 2732.7)(820.4246, 6813.29) FindByMolecularFeature 1
82.0443@6.816 82.0443@6.816 + 82.0443 6.816 (105.0335, 4795.36)(182.1222, 1475.99) FindByMolecularFeature 1
821.5189@0.882 821.5189@0.882 - 821.5189 0.882 (820.5117, 2930.76)(821.5071, 1014.8)(822.5108, 2544.78)(823.5178, 1043.21)(824.5071, 3693.0) FindByMolecularFeature 1
823.5166@0.881 823.5166@0.881 - 823.5166 0.881 (822.5094, 3008.0)(823.5243, 1331.58)(824.5061, 3619.72) FindByMolecularFeature 1
825.3846@0.892 825.3846@0.892 - 825.3846 0.892 (824.3773, 12930.89)(825.4034, 3150.12) FindByMolecularFeature 1
828.4092@0.89 828.4092@0.89 - 828.4092 0.89 (827.4019, 4065.97)(828.3834, 4668.08)(829.3958, 3439.4) FindByMolecularFeature 1
83.0063@1.008 83.0063@1.008 + 83.0063 1.008 (101.0408, 2476.16)(184.0457, 2546.56) FindByMolecularFeature 1
831.397@0.891 831.397@0.891 - 831.397 0.891 (830.3897, 6021.7)(831.3905, 5807.99)(832.3893, 7206.24) FindByMolecularFeature 1
831.5499@0.88 831.5499@0.88 - 831.5499 0.88 (830.5426, 2632.13)(831.5253, 1313.63)(832.5429, 2745.8) FindByMolecularFeature 1
834.5253@7.799 834.5253@7.799 + 834.5253 7.799 (835.5326, 10433.09)(836.5364, 5384.55)(837.5487, 51783.95) FindByMolecularFeature 1
835.4131@0.892 835.4131@0.892 - 835.4131 0.892 (834.4059, 4269.94)(835.3906, 2983.6)(836.4039, 4118.43)(837.3847, 2591.93)(838.3979, 4619.85) FindByMolecularFeature 1
839.4926@0.881 839.4926@0.881 - 839.4926 0.881 (838.4853, 4677.43)(839.4922, 1575.62)(840.4813, 4427.24) FindByMolecularFeature 1
849.3939@0.891 849.3939@0.891 - 849.3939 0.891 (848.3866, 2030.2)(849.375, 1325.51)(850.3857, 4703.44)(851.3849, 2405.24)(852.3829, 7666.81) FindByMolecularFeature 1
849.5204@0.881 849.5204@0.881 - 849.5204 0.881 (848.5131, 3850.28)(849.5005, 1296.89)(850.5086, 3825.93) FindByMolecularFeature 1
85.9853@0.839 85.9853@0.839 + 85.9853 0.839 (68.982, 4610.02)(86.9928, 1180.1) FindByMolecularFeature 1
851.2253@14.407 851.2253@14.407 + 851.2253 14.407 (852.2325, 1331.0)(853.2284, 1363.96)(854.2291, 1162.12) FindByMolecularFeature 1
852.2242@14.536 852.2242@14.536 + 852.2242 14.536 (853.2315, 2217.07)(854.2316, 1903.1) FindByMolecularFeature 1
878.4575@7.898 878.4575@7.898 - 878.4575 7.898 (877.4502, 1225.93)(878.4513, 762.4)(879.4641, 941.13) FindByMolecularFeature 1
881.6773@0.874 881.6773@0.874 - 881.6773 0.874 (880.67, 3019.44)(881.6804, 1517.72)(882.6794, 2185.24) FindByMolecularFeature 1
882.3693@0.89 882.3693@0.89 - 882.3693 0.89 (881.362, 2916.94)(882.3543, 2720.14)(883.3634, 2413.92) FindByMolecularFeature 1
883.6752@0.872 883.6752@0.872 - 883.6752 0.872 (882.668, 2637.35)(883.6759, 1241.04)(884.6616, 2335.62) FindByMolecularFeature 1
886.3658@0.89 886.3658@0.89 - 886.3658 0.89 (885.3585, 2967.7)(886.3572, 2816.74)(887.3536, 2250.79) FindByMolecularFeature 1
8-Azaadenosine 8-Azaadenosine [ C9 H12 N6 O4, overall=81.58, db=81.58, CAS ID=10299-44-2, KEGG ID=C11265, METLIN ID=68949 ] 10299-44-2 8-Azaadenosine + 246.1106 4.095 81.58 C11265 (269.0999, 32835.7)(270.1034, 4626.21)(515.2091, 1603.45) FindByMolecularFeature C9 H12 N6 O4 1
8-Bromoadenosine 8-Bromoadenosine [ C10 H12 Br N5 O4, overall=53.42, db=53.42, CAS ID=2946-39-6, KEGG ID=C11266, METLIN ID=68950 ] 2946-39-6 8-Bromoadenosine - 391.0138 3.671 53.42 C11266 (390.0065, 4161.89)(391.0065, 925.49) FindByMolecularFeature C10 H12 Br N5 O4 1
8-C-p-Hydroxybenzylkaempferol 8-C-p-Hydroxybenzylkaempferol [ C22 H16 O7, overall=72.02, db=72.02, Lipid ID=LMPK12111976, METLIN ID=50392 ] 8-C-p-Hydroxybenzylkaempferol - 438.0969 6.74 72.02 (437.0896, 5143.61)(438.0936, 1299.83) FindByMolecularFeature C22 H16 O7 1 LMPK12111976
8-Epideoxyloganin 8-Epideoxyloganin [ C17 H26 O9, overall=47.50, db=47.50, KEGG ID=C11648, METLIN ID=41165 ] 8-Epideoxyloganin + 374.1578 5.02 47.5 C11648 (397.1467, 3997.48)(392.1928, 1416.84) FindByMolecularFeature C17 H26 O9 1
8-Epiiridodial glucoside tetraacetate 8-Epiiridodial glucoside tetraacetate [ C24 H34 O11, overall=66.13, db=66.13, KEGG ID=C11658, METLIN ID=41172 ] 8-Epiiridodial glucoside tetraacetate + 515.2341 3.31 66.13 C11658 (516.2414, 6421.02)(517.2471, 1916.72) FindByMolecularFeature C24 H34 O11 1
8-Epiiridotrial glucoside 8-Epiiridotrial glucoside [ C16 H24 O8, overall=60.75, db=60.75, KEGG ID=C11652, METLIN ID=41168 ] 8-Epiiridotrial glucoside + 361.1737 8.815 60.75 C11652 (362.181, 3781.01)(363.1832, 1341.46) FindByMolecularFeature C16 H24 O8 1
8-Epiiridotrial glucoside +1.632 8-Epiiridotrial glucoside [ C16 H24 O8, overall=58.73, db=58.73, KEGG ID=C11652, METLIN ID=41168 ] 8-Epiiridotrial glucoside +1.632 + 361.1744 1.632 58.73 C11652 (362.1817, 7911.17)(363.177, 2141.01)(364.1917, 1491.78) FindByMolecularFeature C16 H24 O8 1
8-Hydroxyadenine +1.384 8-Hydroxyadenine [ C5 H5 N5 O, overall=55.07, db=55.07, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine +1.384 + 151.0505 1.384 55.07 (152.0578, 10451.22)(153.0619, 1624.16) FindByMolecularFeature C5 H5 N5 O 1 HMDB00542
8-Hydroxyadenine +2.998 8-Hydroxyadenine [ C5 H5 N5 O, overall=45.46, db=45.46, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine +2.998 + 151.0499 2.998 45.46 (152.0573, 9702.7)(303.1054, 1431.9) FindByMolecularFeature C5 H5 N5 O 1 HMDB00542
8-Hydroxyclomipramine 8-Hydroxyclomipramine [ C19 H23 Cl N2 O, overall=38.42, db=38.42, CAS ID=61523-80-6, METLIN ID=1880 ] 61523-80-6 8-Hydroxyclomipramine + 330.1508 3.47 38.42 (353.1366, 1212.16)(348.1855, 4767.44) FindByMolecularFeature C19 H23 Cl N2 O 1
8'-Hydroxydihydroergotamine 8'-Hydroxydihydroergotamine [ C33 H37 N5 O6, overall=81.80, db=81.80, CAS ID=90650-44-5, METLIN ID=2261 ] 90650-44-5 8'-Hydroxydihydroergotamine + 616.3041 6.246 81.8 (617.3114, 35858.04)(618.3142, 13320.84)(619.3139, 4495.11)(620.3145, 638.89) FindByMolecularFeature C33 H37 N5 O6 1
8-methylcaffeine +1.137 8-methylcaffeine [ C9 H12 N4 O2, overall=65.25, db=65.25, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +1.137 + 208.0968 1.137 65.25 (209.1041, 9902.84)(210.1042, 1980.88) FindByMolecularFeature C9 H12 N4 O2 1
8-methylcaffeine +1.147 8-methylcaffeine [ C9 H12 N4 O2, overall=36.85, db=36.85, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +1.147 + 191.0671 1.147 36.85 (209.1017, 2348.01)(400.1644, 1533.72) FindByMolecularFeature C9 H12 N4 O2 1
8-methylcaffeine +2.298 8-methylcaffeine [ C9 H12 N4 O2, overall=47.52, db=47.52, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +2.298 + 208.0956 2.298 47.52 (231.0851, 3965.03)(226.1289, 1749.07) FindByMolecularFeature C9 H12 N4 O2 1
8-methylcaffeine +3.18 8-methylcaffeine [ C9 H12 N4 O2, overall=47.33, db=47.33, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +3.18 + 208.0955 3.18 47.33 (231.085, 3678.92)(226.1287, 1650.2) FindByMolecularFeature C9 H12 N4 O2 1
8-Oxocoformycin 8-Oxocoformycin [ C11 H14 N4 O5, overall=47.19, db=47.19, KEGG ID=C02243, METLIN ID=65737 ] 8-Oxocoformycin + 282.0962 1.334 47.19 C02243 (305.0853, 2875.86)(300.1303, 1799.59) FindByMolecularFeature C11 H14 N4 O5 1
8-Oxocoformycin +1.174 8-Oxocoformycin [ C11 H14 N4 O5, overall=46.90, db=46.90, KEGG ID=C02243, METLIN ID=65737 ] 8-Oxocoformycin +1.174 + 282.0962 1.174 46.9 C02243 (305.0852, 4449.88)(300.1308, 1502.0) FindByMolecularFeature C11 H14 N4 O5 1
8-Oxocoformycin -1.221 8-Oxocoformycin [ C11 H14 N4 O5, overall=47.09, db=47.09, KEGG ID=C02243, METLIN ID=65737 ] 8-Oxocoformycin -1.221 - 282.0951 1.221 47.09 C02243 (281.0894, 831.34)(341.1075, 1507.41)(263.0782, 1706.96) FindByMolecularFeature C11 H14 N4 O5 1
8-Oxodeoxycoformycin 8-Oxodeoxycoformycin [ C11 H14 N4 O4, overall=80.88, db=80.88, KEGG ID=C02957, METLIN ID=65874 ] 8-Oxodeoxycoformycin + 266.102 1.72 80.88 C02957 (289.0927, 1941.0)(284.1357, 19258.27)(285.1393, 3387.19) FindByMolecularFeature C11 H14 N4 O4 1
8S,15S-DiHETE 8S,15S-DiHETE [ C20 H32 O4, overall=66.67, db=66.67, Lipid ID=LMFA03060050, CAS ID=80234-66-8, METLIN ID=36302 ] 80234-66-8 8S,15S-DiHETE + 358.2122 9.063 66.67 (359.2195, 9531.09)(360.2263, 1350.47) FindByMolecularFeature C20 H32 O4 1 LMFA03060050
8S,15S-DiHETE +3.496 8S,15S-DiHETE [ C20 H32 O4, overall=47.57, db=47.57, Lipid ID=LMFA03060050, CAS ID=80234-66-8, METLIN ID=36302 ] 80234-66-8 8S,15S-DiHETE +3.496 + 341.1878 3.496 47.57 (364.1796, 1288.3)(359.2194, 1633.61) FindByMolecularFeature C20 H32 O4 1 LMFA03060050
8-tridecynoic acid 8-tridecynoic acid [ C13 H22 O2, overall=47.44, db=47.44, METLIN ID=35255 ] 8-tridecynoic acid - 210.1619 9 47.44 (465.3197, 573.53)(209.1549, 1933.49) FindByMolecularFeature C13 H22 O2 1
8Z-heptadecenoic acid +12.31 8Z-heptadecenoic acid [ C17 H32 O2, overall=38.15, db=38.15, METLIN ID=34952 ] 8Z-heptadecenoic acid +12.31 + 268.2417 12.31 38.15 (291.2311, 3012.92)(269.2483, 1618.31) FindByMolecularFeature C17 H32 O2 1
8Z-undecenoic acid 8Z-undecenoic acid [ C11 H20 O2, overall=47.43, db=47.43, METLIN ID=34886 ] 8Z-undecenoic acid + 184.1466 8.362 47.43 (185.1538, 2669.3)(202.1808, 1672.86) FindByMolecularFeature C11 H20 O2 1
9,10-Dihydroxy-12,13-epoxyoctadecanoate 9,10-Dihydroxy-12,13-epoxyoctadecanoate [ C18 H34 O5, overall=56.74, db=56.74, KEGG ID=C14837, METLIN ID=70342 ] 9,10-Dihydroxy-12,13-epoxyoctadecanoate + 352.2221 10.42 56.74 C14837 (353.2293, 4614.66)(354.2306, 1605.53) FindByMolecularFeature C18 H34 O5 1
9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +10.416 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid [ C18 H34 O6, overall=66.26, db=66.26, METLIN ID=35500 ] 9,10-dihydroxy-13-hydroperoxy-11-octadecenoic acid +10.416 + 368.2176 10.416 66.26 (369.2249, 6290.56)(370.2294, 1891.01)(371.2333, 1608.73) FindByMolecularFeature C18 H34 O6 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.86 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=55.38, db=55.38, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid +10.86 + 334.2119 10.86 55.38 C14834 (335.2192, 6436.65)(336.2249, 2570.28) FindByMolecularFeature C18 H32 O4 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid +5.844 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=75.63, db=75.63, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid +5.844 + 329.2567 5.844 75.63 C14834 (330.264, 5275.77)(331.267, 1459.86) FindByMolecularFeature C18 H32 O4 1
9,10-epoxy-13-hydroxy-11-octadecenoic acid -10.574 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=36.99, db=36.99, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid -10.574 - 312.2281 10.574 36.99 C14834 (311.2209, 2765.81)(357.2258, 675.36) FindByMolecularFeature C18 H32 O4 1
9,10-epoxy-13-oxo-11-octadecenoic acid 9,10-epoxy-13-oxo-11-octadecenoic acid [ C18 H30 O4, overall=69.35, db=69.35, METLIN ID=35865 ] 9,10-epoxy-13-oxo-11-octadecenoic acid + 328.2254 7.481 69.35 (311.2217, 7307.59)(312.2254, 2259.19)(329.2333, 4519.62)(330.2351, 1528.6) FindByMolecularFeature C18 H30 O4 1
9,10-Epoxy-18-hydroxystearate -10.275 9,10-Epoxy-18-hydroxystearate [ C18 H34 O4, overall=73.71, db=73.71, KEGG ID=C19620, METLIN ID=73267 ] 9,10-Epoxy-18-hydroxystearate -10.275 - 314.2446 10.275 73.71 C19620 (313.2373, 4254.7)(314.241, 1119.96) FindByMolecularFeature C18 H34 O4 1
9,12-dioxo-dodecanoic acid +4.95 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=53.45, db=53.45, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid +4.95 + 228.1371 4.95 53.45 (251.1258, 12081.36)(252.139, 2359.52)(229.1457, 5248.04) FindByMolecularFeature C12 H20 O4 1 LMFA01060092
9,12-dioxo-dodecanoic acid -4.94 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=67.61, db=67.61, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -4.94 - 228.1362 4.94 67.61 (227.1289, 4243.44)(228.1311, 990.1) FindByMolecularFeature C12 H20 O4 1 LMFA01060092
9,12-dioxo-dodecanoic acid -7.775 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=70.21, db=70.21, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -7.775 - 228.1357 7.775 70.21 (227.1284, 5047.39)(228.1325, 1138.83) FindByMolecularFeature C12 H20 O4 1 LMFA01060092
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid -7.835 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=68.80, db=68.80, METLIN ID=35499 ] 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid -7.835 - 404.2764 7.835 68.8 (403.2692, 2236.4)(404.2721, 714.98) FindByMolecularFeature C20 H38 O5 1
900.3576@0.893 900.3576@0.893 - 900.3576 0.893 (899.3504, 1968.18)(900.3436, 2119.13)(901.3475, 1506.39) FindByMolecularFeature 1
922.0045@0.847 922.0045@0.847 + 922.0045 0.847 (923.0118, 7069.95)(924.0148, 1212.03) FindByMolecularFeature 1
95.9326@0.893 95.9326@0.893 - 95.9326 0.893 (236.8623, 1390.25)(94.9254, 256493.9) FindByMolecularFeature 1
951.3164@0.89 951.3164@0.89 - 951.3164 0.89 (950.3091, 2015.64)(951.3139, 1635.4)(952.3207, 1687.6) FindByMolecularFeature 1
956.9799@7.182 956.9799@7.182 - 956.9799 7.182 (955.9726, 5083.74)(956.9761, 707.94)(957.9687, 1524.58) FindByMolecularFeature 1
959.3016@0.889 959.3016@0.889 - 959.3016 0.889 (958.2944, 2256.46)(959.2966, 1272.01)(960.2921, 1795.25) FindByMolecularFeature 1
963.8715@0.89 963.8715@0.89 - 963.8715 0.89 (962.8642, 2402.68)(963.8655, 2372.0)(964.8531, 2481.42) FindByMolecularFeature 1
967.008@0.647 967.008@0.647 - 967.008 0.647 (966.0007, 30376.37)(967.0042, 5488.02)(968.0054, 827.93) FindByMolecularFeature 1
967.8408@0.89 967.8408@0.89 - 967.8408 0.89 (966.8335, 2311.63)(967.8288, 2534.3)(968.8353, 2452.73) FindByMolecularFeature 1
969.3143@0.891 969.3143@0.891 - 969.3143 0.891 (968.3071, 5537.16)(969.3154, 2737.22)(970.3026, 7272.41) FindByMolecularFeature 1
969.8562@0.892 969.8562@0.892 - 969.8562 0.892 (968.849, 1717.83)(969.8462, 1578.59)(970.8491, 1737.25) FindByMolecularFeature 1
97.0427@4.581 97.0427@4.581 + 97.0427 4.581 (115.0762, 2188.49)(195.0928, 6119.71)(196.0987, 1567.12) FindByMolecularFeature 1
971.3123@0.89 971.3123@0.89 - 971.3123 0.89 (970.305, 4375.87)(971.326, 2335.57)(972.3087, 3802.6)(973.3252, 2267.3)(974.3123, 3519.78) FindByMolecularFeature 1
977.8219@0.892 977.8219@0.892 - 977.8219 0.892 (976.8146, 2606.09)(977.8154, 2336.99)(978.8211, 2493.05) FindByMolecularFeature 1
978.3027@0.889 978.3027@0.889 - 978.3027 0.889 (977.2954, 3037.94)(978.3001, 3238.84)(979.3008, 2514.99) FindByMolecularFeature 1
981.8179@0.889 981.8179@0.889 - 981.8179 0.889 (980.8106, 1768.95)(981.8082, 1413.03)(982.7938, 1959.97) FindByMolecularFeature 1
992.7918@0.891 992.7918@0.891 - 992.7918 0.891 (991.7845, 1508.27)(992.7824, 1558.24)(993.7872, 1687.2)(994.7917, 1065.28) FindByMolecularFeature 1
993.2858@0.89 993.2858@0.89 - 993.2858 0.89 (992.2785, 2210.97)(993.2963, 1214.86)(994.2781, 1922.26) FindByMolecularFeature 1
994.2772@0.891 994.2772@0.891 - 994.2772 0.891 (993.27, 2713.64)(994.2728, 3251.53)(995.2633, 2792.03) FindByMolecularFeature 1
999.2705@0.892 999.2705@0.892 - 999.2705 0.892 (998.2633, 3160.72)(999.2744, 2039.98)(1000.262, 3307.72) FindByMolecularFeature 1
9a-Fluorotetrahydrocortisol 9a-Fluorotetrahydrocortisol [ C21 H33 F O5, overall=22.25, db=22.25, CAS ID=2600-35-3, METLIN ID=2718 ] 2600-35-3 9a-Fluorotetrahydrocortisol + 384.2345 1.397 22.25 (407.2227, 1550.81)(385.2421, 2291.47) FindByMolecularFeature C21 H33 F O5 1
9a-Fluorotetrahydrocortisol +3.442 9a-Fluorotetrahydrocortisol [ C21 H33 F O5, overall=30.44, db=30.44, CAS ID=2600-35-3, METLIN ID=2718 ] 2600-35-3 9a-Fluorotetrahydrocortisol +3.442 + 384.2345 3.442 30.44 (407.2232, 2091.88)(385.2427, 1389.28) FindByMolecularFeature C21 H33 F O5 1
9-Aminoacridine 9-Aminoacridine [ C13 H10 N2, overall=47.23, db=47.23, CAS ID=90-45-9, METLIN ID=43514 ] 90-45-9 9-Aminoacridine + 194.0839 1.089 47.23 (217.0739, 2139.88)(195.0887, 1296.84) FindByMolecularFeature C13 H10 N2 1
9-Fluoroprednisolone 9-Fluoroprednisolone [ C21 H27 F O5, overall=77.87, db=77.87, CAS ID=338-95-4, KEGG ID=C14484, METLIN ID=70096 ] 338-95-4 9-Fluoroprednisolone + 400.1675 3.279 77.87 C14484 (401.1747, 17008.68)(402.1776, 4465.52) FindByMolecularFeature C21 H27 F O5 1
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.415 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=63.40, db=63.40, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.415 + 346.2355 10.415 63.4 (369.2249, 5081.63)(370.2282, 1832.13)(364.2685, 1555.55) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.609 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=66.12, db=66.12, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +10.609 + 346.2365 10.609 66.12 (369.2255, 4992.81)(370.2282, 1597.87)(364.271, 2685.57)(365.2671, 1999.87) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.737 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=60.33, db=60.33, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +13.737 + 346.2367 13.737 60.33 (369.2258, 3678.58)(370.2297, 1502.47)(364.2706, 3726.17)(365.2732, 1328.18) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +6.811 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=47.27, db=47.27, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +6.811 + 346.2353 6.811 47.27 (369.2251, 3163.88)(347.2415, 2902.11) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.042 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.33, db=61.33, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.042 - 346.2336 6.042 61.33 (345.2263, 2888.69)(346.231, 859.29) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.253 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=68.89, db=68.89, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -6.253 - 346.2333 6.253 68.89 (345.226, 4508.78)(346.2287, 960.62) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.47 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=96.92, db=96.92, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -7.47 - 346.2346 7.47 96.92 (345.2273, 32231.91)(346.2308, 6533.62)(347.2358, 1260.17) FindByMolecularFeature C18 H34 O6 1 LMFA01040012
9-hydroxy-16-oxo-hexadecanoic acid +10.604 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=62.74, db=62.74, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid +10.604 + 321.2503 10.604 62.74 (304.2483, 3831.83)(305.2513, 1337.77)(322.2558, 3304.47) FindByMolecularFeature C16 H30 O4 1 LMFA01170059
9-hydroxy-16-oxo-hexadecanoic acid +10.609 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=57.70, db=57.70, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid +10.609 + 303.2413 10.609 57.7 (304.2486, 4512.03)(305.2504, 1833.57) FindByMolecularFeature C16 H30 O4 1 LMFA01170059
9-hydroxy-16-oxo-hexadecanoic acid +8.521 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=44.29, db=44.29, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid +8.521 + 286.2149 8.521 44.29 (309.2046, 4729.09)(287.2219, 3687.49)(288.2223, 1539.76)(304.2468, 1227.22) FindByMolecularFeature C16 H30 O4 1 LMFA01170059
9-Hydroxybenzo[a]pyrene-4,5-oxide 9-Hydroxybenzo[a]pyrene-4,5-oxide [ C20 H12 O2, overall=75.27, db=75.27, CAS ID=61133-85-5, KEGG ID=C14854, METLIN ID=70359 ] 61133-85-5 9-Hydroxybenzo[a]pyrene-4,5-oxide - 330.0878 3.685 75.27 C14854 (329.0806, 5981.34)(330.0841, 1078.04) FindByMolecularFeature C20 H12 O2 1
9-hydroxy-decanoic acid 9-hydroxy-decanoic acid [ C10 H20 O3, overall=50.75, db=50.75, METLIN ID=35522 ] 9-hydroxy-decanoic acid + 228.1354 6.213 50.75 (211.1317, 8778.77)(212.1312, 2809.12)(229.144, 4507.97)(230.1417, 1661.12) FindByMolecularFeature C10 H20 O3 1
9-Hydroxyrisperidone -7.472 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=75.12, db=75.12, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -7.472 - 486.2264 7.472 75.12 (485.2192, 2706.33)(486.2236, 858.05) FindByMolecularFeature C23 H27 F N4 O3 1
9-Hydroxyrisperidone -7.711 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.37, db=79.37, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -7.711 - 426.2065 7.711 79.37 (425.1992, 3439.18)(426.2016, 1045.52) FindByMolecularFeature C23 H27 F N4 O3 1
9R,10S,18-trihydroxy-stearic acid 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=80.04, db=80.04, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid - 332.2555 9.236 80.04 (331.2483, 3650.55)(332.2514, 859.8) FindByMolecularFeature C18 H36 O5 1 LMFA02000006
9R,10S,18-trihydroxy-stearic acid +10.415 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=56.58, db=56.58, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid +10.415 + 332.2559 10.415 56.58 (355.245, 4487.6)(356.2471, 1841.68)(350.29, 2688.63) FindByMolecularFeature C18 H36 O5 1 LMFA02000006
9R,10S,18-trihydroxy-stearic acid +7.654 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=68.04, db=68.04, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid +7.654 + 332.2569 7.654 68.04 (355.2463, 4939.63)(356.2477, 1438.56)(333.2638, 3186.88) FindByMolecularFeature C18 H36 O5 1 LMFA02000006
9R,10S,18-trihydroxy-stearic acid +7.822 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=84.74, db=84.74, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid +7.822 + 332.2572 7.822 84.74 (355.2472, 9134.77)(356.2482, 2390.05)(333.2638, 11861.66)(334.2666, 2340.48) FindByMolecularFeature C18 H36 O5 1 LMFA02000006
9R,10S,18-trihydroxy-stearic acid +8.394 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=45.07, db=45.07, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid +8.394 + 332.2567 8.394 45.07 (355.2464, 2375.17)(333.2633, 1714.0) FindByMolecularFeature C18 H36 O5 1 LMFA02000006
9R,10S,18-trihydroxy-stearic acid -7.81 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=82.29, db=82.29, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid -7.81 - 332.2555 7.81 82.29 (331.2483, 8618.24)(332.2514, 1479.32) FindByMolecularFeature C18 H36 O5 1 LMFA02000006
9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid 9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid [ C18 H32 O5, overall=47.34, db=47.34, Lipid ID=LMFA02000021, METLIN ID=74949 ] 9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid + 350.2071 5.026 47.34 (333.2047, 2274.05)(351.2139, 2686.86) FindByMolecularFeature C18 H32 O5 1 LMFA02000021
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.412 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=57.79, db=57.79, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.412 + 330.2391 10.412 57.79 (353.2284, 5548.3)(354.234, 1932.12)(348.2721, 1431.54) FindByMolecularFeature C18 H34 O5 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.603 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=57.79, db=57.79, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +10.603 + 330.2395 10.603 57.79 (353.229, 4518.07)(354.2333, 2263.42)(348.2722, 1846.89) FindByMolecularFeature C18 H34 O5 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +7.539 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=83.81, db=83.81, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +7.539 + 330.2407 7.539 83.81 (313.2372, 7083.17)(353.2299, 47257.26)(354.234, 10128.91)(331.2481, 40641.75)(332.2512, 8752.55)(333.254, 1353.95) FindByMolecularFeature C18 H34 O5 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.117 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=47.61, db=47.61, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.117 + 330.2405 8.117 47.61 (353.2296, 5547.94)(354.2342, 2001.64)(348.2744, 6063.39) FindByMolecularFeature C18 H34 O5 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.294 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=40.36, db=40.36, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +8.294 + 330.2406 8.294 40.36 (353.2298, 4233.98)(354.2396, 1865.59)(331.248, 3314.58) FindByMolecularFeature C18 H34 O5 1
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.679 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=52.84, db=52.84, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +9.679 + 352.2216 9.679 52.84 (353.2289, 3117.25)(354.233, 1442.65)(355.2305, 1862.56) FindByMolecularFeature C18 H34 O5 1
9S,12S,13S-trihydroxy-10E-octadecenoic acid -7.527 9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=96.02, db=96.02, KEGG ID=C14833, METLIN ID=36021 ] 9S,12S,13S-trihydroxy-10E-octadecenoic acid -7.527 - 330.2397 7.527 96.02 C14833 (329.2324, 25006.18)(330.2355, 4569.32)(331.2382, 752.81) FindByMolecularFeature C18 H34 O5 1
9-tridecynoic acid 9-tridecynoic acid [ C13 H22 O2, overall=54.19, db=54.19, METLIN ID=35256 ] 9-tridecynoic acid + 210.1625 6.865 54.19 (211.1698, 5910.53)(212.171, 2182.2) FindByMolecularFeature C13 H22 O2 1
9-tridecynoic acid +10.117 9-tridecynoic acid [ C13 H22 O2, overall=54.76, db=54.76, METLIN ID=35256 ] 9-tridecynoic acid +10.117 + 227.1897 10.117 54.76 (228.197, 5021.63)(229.1982, 1597.46) FindByMolecularFeature C13 H22 O2 1
9-tridecynoic acid +8.777 9-tridecynoic acid [ C13 H22 O2, overall=82.97, db=82.97, METLIN ID=35256 ] 9-tridecynoic acid +8.777 + 227.1891 8.777 82.97 (228.1964, 19308.54)(229.199, 3408.39) FindByMolecularFeature C13 H22 O2 1
9-tridecynoic acid +8.795 9-tridecynoic acid [ C13 H22 O2, overall=85.19, db=85.19, METLIN ID=35256 ] 9-tridecynoic acid +8.795 + 210.1626 8.795 85.19 (211.1716, 1627.84)(228.1963, 19794.12)(229.1993, 3273.03) FindByMolecularFeature C13 H22 O2 1
A 80987 +12.977 A 80987 [ C37 H43 N5 O6, overall=46.27, db=46.27, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 +12.977 + 653.3252 12.977 46.27 C15661 (654.3325, 2431.27)(655.3353, 1355.19) FindByMolecularFeature C37 H43 N5 O6 1
Abacavir Abacavir [ C14 H18 N6 O, overall=40.51, db=40.51, CAS ID=136777-48-5, KEGG ID=C07624, METLIN ID=64828 ] 136777-48-5 Abacavir + 286.1524 1.263 40.51 C07624 (287.1597, 5266.15)(288.1555, 1336.46) FindByMolecularFeature C14 H18 N6 O 1
Abacavir +1.107 Abacavir [ C14 H18 N6 O, overall=57.55, db=57.55, CAS ID=136777-48-5, KEGG ID=C07624, METLIN ID=64828 ] 136777-48-5 Abacavir +1.107 + 286.1525 1.107 57.55 C07624 (287.1598, 8282.41)(288.1626, 2547.65) FindByMolecularFeature C14 H18 N6 O 1
Absinthin Absinthin [ C30 H40 O6, overall=71.46, db=71.46, CAS ID=1362-42-1, KEGG ID=C09286, METLIN ID=67576 ] 1362-42-1 Absinthin + 513.3092 10.145 71.46 C09286 (514.3165, 3698.56)(515.3166, 1240.67) FindByMolecularFeature C30 H40 O6 1
ABT-869 ABT-869 [ C21 H18 F N5 O, overall=50.25, db=50.25, CAS ID=796967-16-3, METLIN ID=64831 ] 796967-16-3 ABT-869 + 392.1796 1.391 50.25 (393.1869, 3116.05)(394.1801, 1705.49) FindByMolecularFeature C21 H18 F N5 O 1
Abu-His-OH Abu-His-OH [ C15 H16 N4 O6, overall=71.07, db=71.07, METLIN ID=65210 ] Abu-His-OH - 348.1051 1.118 71.07 (347.0978, 5505.59)(348.101, 1047.51)(349.1057, 713.91) FindByMolecularFeature C15 H16 N4 O6 1
Abu-His-OH -1.388 Abu-His-OH [ C15 H16 N4 O6, overall=70.74, db=70.74, METLIN ID=65210 ] Abu-His-OH -1.388 - 348.1057 1.388 70.74 (347.0982, 3677.68)(348.1057, 817.96)(407.1204, 891.63) FindByMolecularFeature C15 H16 N4 O6 1
Abyssinoflavanone IV Abyssinoflavanone IV [ C22 H22 O6, overall=67.47, db=67.47, Lipid ID=LMPK12140390, METLIN ID=52874 ] Abyssinoflavanone IV - 382.1439 5.983 67.47 (381.1366, 4551.76)(382.1402, 1267.08) FindByMolecularFeature C22 H22 O6 1 LMPK12140390
Abyssinoflavanone IV -6.698 Abyssinoflavanone IV [ C22 H22 O6, overall=75.97, db=75.97, Lipid ID=LMPK12140390, METLIN ID=52874 ] Abyssinoflavanone IV -6.698 - 382.1433 6.698 75.97 (381.1361, 2563.17)(382.1393, 600.86) FindByMolecularFeature C22 H22 O6 1 LMPK12140390
Acalyphin -1.61 Acalyphin [ C14 H20 N2 O9, overall=69.96, db=69.96, CAS ID=81861-72-5, KEGG ID=C08324, METLIN ID=66904 ] 81861-72-5 Acalyphin -1.61 - 420.1361 1.61 69.96 C08324 (419.1288, 6533.28)(420.1322, 1467.13) FindByMolecularFeature C14 H20 N2 O9 1
Acarbose (M8) +3.093 Acarbose (M8) [ C12 H23 N O9, overall=52.84, db=52.84, CAS ID=, METLIN ID=766 ] Acarbose (M8) +3.093 + 342.1644 3.093 52.84 (343.1717, 3974.82)(344.1717, 1497.52) FindByMolecularFeature C12 H23 N O9 1
Acarbose (M8) +4.509 Acarbose (M8) [ C12 H23 N O9, overall=58.72, db=58.72, CAS ID=, METLIN ID=766 ] Acarbose (M8) +4.509 + 342.1637 4.509 58.72 (343.171, 3668.86)(344.1749, 1810.02) FindByMolecularFeature C12 H23 N O9 1
Acebutolol Acebutolol [ C18 H28 N2 O4, overall=69.20, db=69.20, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ] 37517-30-9 Acebutolol + 336.204 4.696 69.2 C06803 (337.2113, 4884.43)(338.2141, 1460.99) FindByMolecularFeature C18 H28 N2 O4 1
Acesulfame-K Acesulfame-K [ C4 H5 N O4 S, overall=99.77, db=99.77, CAS ID=55589-62-3, METLIN ID=73544 ] 55589-62-3 Acesulfame-K - 162.9941 2.828 99.77 (161.9868, 51487.1)(162.9891, 2867.9)(163.9844, 2670.19) FindByMolecularFeature C4 H5 N O4 S 1
Acetone cyanohydrin Acetone cyanohydrin [ C4 H7 N O, overall=42.29, db=42.29, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ] 75-86-5 Acetone cyanohydrin + 85.0524 1.084 42.29 C02659 (86.0597, 2222.03)(188.1385, 2797.26) FindByMolecularFeature C4 H7 N O 1
Acetosyringone Acetosyringone [ C10 H12 O4, overall=47.22, db=47.22, CAS ID=2478-38-8, KEGG ID=C10664, METLIN ID=43832 ] 2478-38-8 Acetosyringone - 196.0744 5.783 47.22 C10664 (391.144, 1058.16)(195.066, 1549.25) FindByMolecularFeature C10 H12 O4 1
Acetylagmatine Acetylagmatine [ C7 H16 N4 O, overall=60.55, db=60.55, CAS ID=3031-89-8, KEGG ID=C02131, METLIN ID=65718 ] 3031-89-8 Acetylagmatine + 194.1147 3.035 60.55 C02131 (195.1219, 12211.57)(196.1184, 2184.3) FindByMolecularFeature C7 H16 N4 O 1
Acetylagmatine +1.765 Acetylagmatine [ C7 H16 N4 O, overall=47.09, db=47.09, CAS ID=3031-89-8, KEGG ID=C02131, METLIN ID=65718 ] 3031-89-8 Acetylagmatine +1.765 + 172.1327 1.765 47.09 C02131 (195.1221, 4055.92)(173.14, 4483.42) FindByMolecularFeature C7 H16 N4 O 1
Acetylcholine +1.187 Acetylcholine [ C7 H16 N O2, overall=47.60, db=47.60, CAS ID=51-84-3, KEGG ID=C01996, METLIN ID=57, HMP ID=HMDB00895 ] 51-84-3 Acetylcholine +1.187 + 145.1106 1.187 47.6 C01996 (128.1062, 1179.99)(168.1019, 2134.08)(146.1175, 4870.29) FindByMolecularFeature C7 H16 N O2 1 HMDB00895
Acetyl-DL-Valine Acetyl-DL-Valine [ C7 H13 N O3, overall=4.73, db=4.73, CAS ID=3067-19-4, METLIN ID=73550 ] 3067-19-4 Acetyl-DL-Valine + 159.0911 3.767 4.73 (341.1727, 6820.15)(160.0977, 3060.46) FindByMolecularFeature C7 H13 N O3 1
Acetylenic acids +1.678 Acetylenic acids [ C16 H20 O2, overall=23.78, db=23.78, Lipid ID=LMFA01030703, METLIN ID=74304 ] Acetylenic acids +1.678 + 244.1434 1.678 23.78 (267.1343, 3677.49)(245.1497, 5731.01)(246.1441, 1379.41) FindByMolecularFeature C16 H20 O2 1 LMFA01030703
Acetylenic acids +3.583 Acetylenic acids [ C16 H20 O2, overall=23.77, db=23.77, Lipid ID=LMFA01030703, METLIN ID=74304 ] Acetylenic acids +3.583 + 244.1444 3.583 23.77 (267.1343, 1595.2)(245.1508, 2169.23) FindByMolecularFeature C16 H20 O2 1 LMFA01030703
Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- +3.778 Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- [ C17 H26 O3, overall=64.50, db=64.50, Lipid ID=LMFA01050258, METLIN ID=74623 ] Acetylenic acids; 10,16-Heptadecadien-8-ynoic acid, 7-hydroxy, (E)- +3.778 + 300.1686 3.778 64.5 (301.1759, 14099.66)(302.177, 3227.85) FindByMolecularFeature C17 H26 O3 1 LMFA01050258
Acetylhydrazinopthalazinone Acetylhydrazinopthalazinone [ C11 H11 N3 O2, overall=56.90, db=56.90, CAS ID=, METLIN ID=3165 ] Acetylhydrazinopthalazinone + 234.1109 3.134 56.9 (235.1182, 3038.79)(236.1256, 792.38) FindByMolecularFeature C11 H11 N3 O2 1
Acetylisoniazid Acetylisoniazid [ C8 H9 N3 O2, overall=43.51, db=43.51, CAS ID=1078-38-2, KEGG ID=C07585, METLIN ID=850 ] 1078-38-2 Acetylisoniazid + 179.0682 1.394 43.51 C07585 (197.1024, 2666.22)(376.1679, 1383.03) FindByMolecularFeature C8 H9 N3 O2 1
Acetylisoniazid +1.396 Acetylisoniazid [ C8 H9 N3 O2, overall=46.77, db=46.77, CAS ID=1078-38-2, KEGG ID=C07585, METLIN ID=850 ] 1078-38-2 Acetylisoniazid +1.396 + 196.0952 1.396 46.77 C07585 (197.1029, 3463.72)(393.1947, 1651.11) FindByMolecularFeature C8 H9 N3 O2 1
Acetylpseudotropine Acetylpseudotropine [ C10 H17 N O2, overall=67.28, db=67.28, CAS ID=3423-26-5, KEGG ID=C12453, METLIN ID=64446 ] 3423-26-5 Acetylpseudotropine + 183.1276 4.101 67.28 C12453 (184.1349, 8239.62)(185.1388, 1302.77) FindByMolecularFeature C10 H17 N O2 1
Acetylpyruvate Acetylpyruvate [ C5 H6 O4, overall=99.43, db=99.43, KEGG ID=C02132, METLIN ID=65719 ] Acetylpyruvate + 130.0269 0.953 99.43 C02132 (131.0325, 1384.96)(148.0607, 627721.5)(149.0637, 38554.79)(150.0674, 6235.54) FindByMolecularFeature C5 H6 O4 1
Acetylshikonin +5.944 Acetylshikonin [ C18 H18 O6, overall=73.53, db=73.53, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin +5.944 + 330.111 5.944 73.53 C17413 (353.1008, 3306.0)(348.1445, 6954.53)(349.1506, 1629.02) FindByMolecularFeature C18 H18 O6 1
Acetylshikonin -5.121 Acetylshikonin [ C18 H18 O6, overall=47.44, db=47.44, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin -5.121 - 330.1101 5.121 47.44 C17413 (329.1033, 1791.89)(375.1074, 1306.33) FindByMolecularFeature C18 H18 O6 1
Acetyltryptophanamide Acetyltryptophanamide [ C13 H15 N3 O2, overall=60.35, db=60.35, CAS ID=2382-79-8, METLIN ID=44265 ] 2382-79-8 Acetyltryptophanamide + 262.1436 3.342 60.35 (263.1509, 5292.11)(264.1509, 1481.25) FindByMolecularFeature C13 H15 N3 O2 1
Acitretin Acitretin [ C21 H26 O3, overall=56.90, db=56.90, CAS ID=55079-83-9, METLIN ID=564 ] 55079-83-9 Acitretin + 348.1709 4.799 56.9 (349.1782, 3120.6)(350.1796, 1412.41) FindByMolecularFeature C21 H26 O3 1
Acitretin +4.535 Acitretin [ C21 H26 O3, overall=63.86, db=63.86, CAS ID=55079-83-9, METLIN ID=564 ] 55079-83-9 Acitretin +4.535 + 348.1692 4.535 63.86 (349.1765, 3741.46)(350.1806, 1382.3) FindByMolecularFeature C21 H26 O3 1
Acitretin Ro 23-4750 Acitretin Ro 23-4750 [ C21 H26 O4, overall=23.26, db=23.26, CAS ID=121785-73-7, METLIN ID=626 ] 121785-73-7 Acitretin Ro 23-4750 + 342.1862 1.622 23.26 (343.1937, 2385.69)(360.2196, 1700.48) FindByMolecularFeature C21 H26 O4 1
Aclarubicin Aclarubicin [ C42 H53 N O15, overall=68.19, db=68.19, CAS ID=57576-44-0, KEGG ID=C18638, METLIN ID=551 ] 57576-44-0 Aclarubicin - 871.3646 0.894 68.19 C18638 (870.3573, 4177.44)(871.3586, 2078.42)(872.3618, 3262.08)(873.3588, 1289.45)(874.3603, 2279.13) FindByMolecularFeature C42 H53 N O15 1
Acrophylline Acrophylline [ C17 H17 N O3, overall=27.92, db=27.92, CAS ID=18904-40-0, KEGG ID=C10634, METLIN ID=68449 ] 18904-40-0 Acrophylline + 283.1187 3.267 27.92 C10634 (284.1255, 4375.72)(301.1542, 2706.3) FindByMolecularFeature C17 H17 N O3 1
Actinidine +1.397 Actinidine [ C10 H13 N, overall=47.33, db=47.33, CAS ID=524-03-8, KEGG ID=C09910, METLIN ID=68002 ] 524-03-8 Actinidine +1.397 + 169.0862 1.397 47.33 C09910 (170.0938, 15676.62)(339.1768, 2581.96) FindByMolecularFeature C10 H13 N 1
Ac-Tyr-OEt +3.264 Ac-Tyr-OEt [ C13 H17 N O4, overall=55.93, db=55.93, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +3.264 + 251.1167 3.264 55.93 C01657 (252.124, 5603.16)(253.1251, 1795.54) FindByMolecularFeature C13 H17 N O4 1
Ac-Tyr-OEt +3.766 Ac-Tyr-OEt [ C13 H17 N O4, overall=70.65, db=70.65, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +3.766 + 251.1174 3.766 70.65 C01657 (252.1246, 7126.81)(253.1258, 1374.95) FindByMolecularFeature C13 H17 N O4 1
Ac-Tyr-OEt +4.19 Ac-Tyr-OEt [ C13 H17 N O4, overall=51.23, db=51.23, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +4.19 + 251.1176 4.19 51.23 C01657 (252.1249, 7244.17)(253.124, 2166.43) FindByMolecularFeature C13 H17 N O4 1
Ac-Tyr-OEt +4.508 Ac-Tyr-OEt [ C13 H17 N O4, overall=97.43, db=97.43, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +4.508 + 251.1164 4.508 97.43 C01657 (252.1237, 101600.32)(253.1273, 15556.3)(254.1288, 2847.72) FindByMolecularFeature C13 H17 N O4 1
Aerobactin Aerobactin [ C22 H36 N4 O13, overall=94.08, db=94.08, CAS ID=26198-65-2, KEGG ID=C05554, METLIN ID=7008, HMP ID=HMDB04051 ] 26198-65-2 Aerobactin + 586.2105 3.096 94.08 C05554 (587.2178, 14223.9)(588.2216, 3582.35)(589.2212, 1346.84) FindByMolecularFeature C22 H36 N4 O13 1 HMDB04051
Aerobactin -6.809 Aerobactin [ C22 H36 N4 O13, overall=38.37, db=38.37, CAS ID=26198-65-2, KEGG ID=C05554, METLIN ID=7008, HMP ID=HMDB04051 ] 26198-65-2 Aerobactin -6.809 - 564.2254 6.809 38.37 C05554 (563.2181, 2001.09)(564.2349, 1236.53) FindByMolecularFeature C22 H36 N4 O13 1 HMDB04051
Aflatoxin B1exo-8,9-epoxide-GSH +13.646 Aflatoxin B1exo-8,9-epoxide-GSH [ C27 H29 N3 O13 S, overall=48.93, db=48.93, Lipid ID=LMPK10000005, KEGG ID=C11278, METLIN ID=41053 ] Aflatoxin B1exo-8,9-epoxide-GSH +13.646 + 635.142 13.646 48.93 C11278 (636.1493, 2591.53)(637.1479, 1378.88) FindByMolecularFeature C27 H29 N3 O13 S 1 LMPK10000005
AG-1296 AG-1296 [ C16 H14 N2 O2, overall=50.98, db=50.98, CAS ID=146535-11-7, METLIN ID=45283 ] 146535-11-7 AG-1296 + 283.1342 4.944 50.98 (284.1415, 4354.26)(285.1371, 1788.35) FindByMolecularFeature C16 H14 N2 O2 1
AG-1296 +3.194 AG-1296 [ C16 H14 N2 O2, overall=41.01, db=41.01, CAS ID=146535-11-7, METLIN ID=45283 ] 146535-11-7 AG-1296 +3.194 + 266.1022 3.194 41.01 (289.0934, 2190.05)(284.1346, 2119.45)(285.1461, 795.77) FindByMolecularFeature C16 H14 N2 O2 1
AG-1296 +6.511 AG-1296 [ C16 H14 N2 O2, overall=57.81, db=57.81, CAS ID=146535-11-7, METLIN ID=45283 ] 146535-11-7 AG-1296 +6.511 + 283.133 6.511 57.81 (284.1402, 8872.16)(285.1397, 2868.13) FindByMolecularFeature C16 H14 N2 O2 1
AG-370 +3.371 AG-370 [ C15 H9 N5, overall=79.46, db=79.46, CAS ID=134036-53-6, METLIN ID=45281 ] 134036-53-6 AG-370 +3.371 + 259.0862 3.371 79.46 (260.0935, 12372.6)(261.0962, 2946.47) FindByMolecularFeature C15 H9 N5 1
AGC AGC [ C15 H25 N O3 S, overall=49.59, db=49.59, CAS ID=, METLIN ID=43439 ] AGC + 299.1586 1.621 49.59 (300.1658, 8540.44)(301.1572, 3571.76) FindByMolecularFeature C15 H25 N O3 S 1
Ajmaline Ajmaline [ C20 H26 N2 O2, overall=65.87, db=65.87, CAS ID=4360-12-7, KEGG ID=C06542, METLIN ID=3456 ] 12/7/4360 Ajmaline + 348.1803 5.053 65.87 C06542 (349.1875, 4558.63)(350.1911, 1552.54) FindByMolecularFeature C20 H26 N2 O2 1
ajugalactone ajugalactone [ C29 H40 O8, overall=65.28, db=65.28, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ] ajugalactone - 516.2741 7.343 65.28 C08810 (515.2668, 2392.62)(516.2724, 768.53) FindByMolecularFeature C29 H40 O8 1 LMST01040152
Akeboside Ste -9.059 Akeboside Ste [ C47 H76 O16, overall=65.19, db=65.19, KEGG ID=C17548, METLIN ID=71776 ] Akeboside Ste -9.059 - 896.5141 9.059 65.19 C17548 (895.5068, 2306.07)(896.5138, 1345.88)(897.5094, 1171.04) FindByMolecularFeature C47 H76 O16 1
Aknadicine Aknadicine [ C19 H23 N O5, overall=36.23, db=36.23, CAS ID=24148-89-8, KEGG ID=C09325, METLIN ID=67603 ] 24148-89-8 Aknadicine + 345.1592 3.254 36.23 C09325 (368.1489, 2032.19)(346.1661, 1310.87) FindByMolecularFeature C19 H23 N O5 1
AK-toxin I AK-toxin I [ C23 H27 N O6, overall=37.24, db=37.24, CAS ID=85146-09-4, KEGG ID=C16787, METLIN ID=71341 ] 85146-09-4 AK-toxin I - 413.186 6.889 37.24 C16787 (412.1787, 11933.7)(458.184, 914.19) FindByMolecularFeature C23 H27 N O6 1
Ala Ala His Ala Ala His [ C12 H19 N5 O4, overall=44.03, db=44.03, METLIN ID=23150 ] Ala Ala His + 319.1248 1.624 44.03 (320.1319, 2237.62)(639.2575, 1448.5) FindByMolecularFeature C12 H19 N5 O4 1
Ala Ala Pro +3.224 Ala Ala Pro [ C11 H19 N3 O4, overall=53.29, db=53.29, METLIN ID=18414 ] Ala Ala Pro +3.224 + 257.1378 3.224 53.29 (280.1294, 1199.58)(258.1447, 5810.89)(259.1504, 1816.02) FindByMolecularFeature C11 H19 N3 O4 1
Ala Ala Ser Ala Ala Ser [ C9 H17 N3 O5, overall=29.07, db=29.07, METLIN ID=18129 ] Ala Ala Ser + 269.0991 1.097 29.07 (270.1064, 3068.45)(271.0996, 1349.86) FindByMolecularFeature C9 H17 N3 O5 1
Ala Asn Asn Ala Asn Asn [ C11 H19 N5 O6, overall=48.54, db=48.54, METLIN ID=23271 ] Ala Asn Asn + 334.1635 3.645 48.54 (335.1708, 3871.5)(336.1634, 1308.59) FindByMolecularFeature C11 H19 N5 O6 1
Ala Asn Val +3.232 Ala Asn Val [ C12 H22 N4 O5, overall=43.29, db=43.29, METLIN ID=17844 ] Ala Asn Val +3.232 + 302.1605 3.232 43.29 (303.1677, 3134.84)(304.1623, 1664.52) FindByMolecularFeature C12 H22 N4 O5 1
Ala Gly Leu Ala Gly Leu [ C11 H21 N3 O4, overall=43.65, db=43.65, METLIN ID=22917 ] Ala Gly Leu + 259.1542 3.1 43.65 (282.1436, 3554.32)(260.1615, 8358.02) FindByMolecularFeature C11 H21 N3 O4 1
Ala Gly Leu +3.421 Ala Gly Leu [ C11 H21 N3 O4, overall=45.02, db=45.02, METLIN ID=22917 ] Ala Gly Leu +3.421 + 259.1544 3.421 45.02 (282.145, 1347.0)(260.1613, 4308.52) FindByMolecularFeature C11 H21 N3 O4 1
Ala His His +1.669 Ala His His [ C15 H21 N7 O4, overall=79.06, db=79.06, METLIN ID=21240 ] Ala His His +1.669 + 363.1639 1.669 79.06 (364.1712, 12630.43)(365.1748, 2275.86) FindByMolecularFeature C15 H21 N7 O4 1
Ala Ile Ile +3.861 Ala Ile Ile [ C15 H29 N3 O4, overall=85.55, db=85.55, METLIN ID=18363 ] Ala Ile Ile +3.861 + 315.216 3.861 85.55 (316.2233, 13586.27)(317.2261, 2558.8) FindByMolecularFeature C15 H29 N3 O4 1
Ala Lys Lys Ala Lys Lys [ C15 H31 N5 O4, overall=59.71, db=59.71, METLIN ID=15715 ] Ala Lys Lys + 367.2212 3.154 59.71 (368.2285, 5573.01)(369.2259, 1635.45) FindByMolecularFeature C15 H31 N5 O4 1
Ala Phe Ala +4.436 Ala Phe Ala [ C15 H21 N3 O4, overall=59.85, db=59.85, METLIN ID=21897 ] Ala Phe Ala +4.436 + 324.1813 4.436 59.85 (325.1886, 10663.35)(326.1843, 3051.1)(327.1919, 7384.05) FindByMolecularFeature C15 H21 N3 O4 1
Ala Phe Ala +5.032 Ala Phe Ala [ C15 H21 N3 O4, overall=76.19, db=76.19, METLIN ID=21897 ] Ala Phe Ala +5.032 + 307.1534 5.032 76.19 (330.1382, 1103.56)(325.1875, 17854.45)(326.1922, 3969.97) FindByMolecularFeature C15 H21 N3 O4 1
Ala Pro Asn +1.113 Ala Pro Asn [ C12 H20 N4 O5, overall=57.04, db=57.04, METLIN ID=17613 ] Ala Pro Asn +1.113 + 300.1434 1.113 57.04 (301.1506, 6371.89)(302.1457, 1847.98)(303.1569, 2494.62) FindByMolecularFeature C12 H20 N4 O5 1
Ala Pro Asn +3.096 Ala Pro Asn [ C12 H20 N4 O5, overall=57.87, db=57.87, METLIN ID=17613 ] Ala Pro Asn +3.096 + 300.1443 3.096 57.87 (301.1516, 6068.82)(302.1475, 1925.75)(303.1545, 1634.0) FindByMolecularFeature C12 H20 N4 O5 1
Ala Ser Gln Ala Ser Gln [ C11 H20 N4 O6, overall=59.08, db=59.08, METLIN ID=17525 ] Ala Ser Gln + 326.1199 5.849 59.08 (327.1271, 4125.5)(328.1302, 2020.76) FindByMolecularFeature C11 H20 N4 O6 1
Ala Ser Ile Ala Ser Ile [ C12 H23 N3 O5, overall=78.81, db=78.81, METLIN ID=17654 ] Ala Ser Ile + 289.1641 3.11 78.81 (290.1714, 10083.11)(291.1736, 1991.45) FindByMolecularFeature C12 H23 N3 O5 1
Ala Ser Ile +3.763 Ala Ser Ile [ C12 H23 N3 O5, overall=46.88, db=46.88, METLIN ID=17654 ] Ala Ser Ile +3.763 + 289.1643 3.763 46.88 (312.1537, 2604.72)(290.1715, 3972.24) FindByMolecularFeature C12 H23 N3 O5 1
Ala Ser Ile +3.85 Ala Ser Ile [ C12 H23 N3 O5, overall=65.12, db=65.12, METLIN ID=17654 ] Ala Ser Ile +3.85 + 289.1642 3.85 65.12 (312.1534, 3574.63)(290.1716, 5283.98)(291.1764, 1245.24) FindByMolecularFeature C12 H23 N3 O5 1
Ala Ser Ile -3.091 Ala Ser Ile [ C12 H23 N3 O5, overall=74.07, db=74.07, METLIN ID=17654 ] Ala Ser Ile -3.091 - 289.1632 3.091 74.07 (288.1559, 3890.0)(289.1589, 851.14) FindByMolecularFeature C12 H23 N3 O5 1
Ala Ser Pro Ala Ser Pro [ C11 H19 N3 O5, overall=80.00, db=80.00, METLIN ID=22708 ] Ala Ser Pro + 273.1328 3.005 80 (274.1401, 8361.93)(275.1427, 1529.3) FindByMolecularFeature C11 H19 N3 O5 1
Ala Thr His Ala Thr His [ C13 H21 N5 O5, overall=52.17, db=52.17, METLIN ID=23246 ] Ala Thr His + 327.1525 4.263 52.17 (328.1598, 2988.97)(329.1638, 1343.47) FindByMolecularFeature C13 H21 N5 O5 1
Ala Thr Leu Ala Thr Leu [ C13 H25 N3 O5, overall=69.53, db=69.53, METLIN ID=20518 ] Ala Thr Leu + 303.18 3.708 69.53 (326.1692, 3272.28)(304.1872, 8543.23)(305.1852, 1801.72) FindByMolecularFeature C13 H25 N3 O5 1
Ala Thr Leu +3.796 Ala Thr Leu [ C13 H25 N3 O5, overall=74.71, db=74.71, METLIN ID=20518 ] Ala Thr Leu +3.796 + 303.1805 3.796 74.71 (326.1706, 2348.74)(304.1875, 9803.58)(305.1882, 2010.12) FindByMolecularFeature C13 H25 N3 O5 1
Ala Trp Ala Trp [ C14 H17 N3 O3, overall=16.09, db=16.09, METLIN ID=23921 ] Ala Trp + 275.1301 3.26 16.09 (298.1199, 4620.38)(276.1358, 2225.16) FindByMolecularFeature C14 H17 N3 O3 1
Ala Trp Arg Ala Trp Arg [ C20 H29 N7 O4, overall=47.62, db=47.62, METLIN ID=23414 ] Ala Trp Arg + 453.2094 11.56 47.62 (454.2173, 5757.42)(907.4236, 4679.28)(908.4257, 2834.51)(909.4262, 1264.79) FindByMolecularFeature C20 H29 N7 O4 1
Ala Tyr Phe Ala Tyr Phe [ C21 H25 N3 O5, overall=78.44, db=78.44, METLIN ID=22528 ] Ala Tyr Phe + 416.2061 3.412 78.44 (417.2133, 14398.27)(418.2157, 4216.17) FindByMolecularFeature C21 H25 N3 O5 1
Ala Val Lys Ala Val Lys [ C14 H28 N4 O4, overall=83.87, db=83.87, METLIN ID=20574 ] Ala Val Lys + 316.2116 1.324 83.87 (317.2188, 18863.5)(318.2214, 3672.74) FindByMolecularFeature C14 H28 N4 O4 1
Ala Val Lys +1.625 Ala Val Lys [ C14 H28 N4 O4, overall=59.10, db=59.10, METLIN ID=20574 ] Ala Val Lys +1.625 + 316.2111 1.625 59.1 (317.2184, 6185.59)(318.2172, 1705.85) FindByMolecularFeature C14 H28 N4 O4 1
Ala Val Phe Ala Val Phe [ C17 H25 N3 O4, overall=47.14, db=47.14, METLIN ID=17819 ] Ala Val Phe + 357.1694 3.062 47.14 (358.1767, 3535.09)(359.175, 1599.32)(360.1671, 1377.57) FindByMolecularFeature C17 H25 N3 O4 1
Ala Val Phe +4.109 Ala Val Phe [ C17 H25 N3 O4, overall=51.59, db=51.59, METLIN ID=17819 ] Ala Val Phe +4.109 + 335.1846 4.109 51.59 (336.1919, 9939.07)(337.1911, 3723.74) FindByMolecularFeature C17 H25 N3 O4 1
Ala-Ala-OH Ala-Ala-OH [ C11 H12 N2 O6, overall=43.05, db=43.05, METLIN ID=64981 ] Ala-Ala-OH + 286.0788 1.361 43.05 (269.0757, 2910.21)(287.0851, 1057.9) FindByMolecularFeature C11 H12 N2 O6 1
Alamarine Alamarine [ C19 H18 N2 O4, overall=81.68, db=81.68, CAS ID=77156-18-4, KEGG ID=C09326, METLIN ID=67604 ] 77156-18-4 Alamarine + 360.108 5.426 81.68 C09326 (361.1162, 7903.18)(362.1205, 1457.07)(721.2167, 2635.35) FindByMolecularFeature C19 H18 N2 O4 1
Alangicine Alangicine [ C28 H36 N2 O5, overall=72.27, db=72.27, CAS ID=16531-04-7, KEGG ID=C09327, METLIN ID=67605 ] 16531-04-7 Alangicine + 502.2424 5.748 72.27 C09327 (503.2497, 19432.49)(504.2532, 5305.91) FindByMolecularFeature C28 H36 N2 O5 1
Alanylclavam Alanylclavam [ C8 H12 N2 O4, overall=47.35, db=47.35, KEGG ID=C17360, METLIN ID=71634 ] Alanylclavam + 200.0791 1.614 47.35 C17360 (423.1484, 3581.57)(201.0849, 1462.97) FindByMolecularFeature C8 H12 N2 O4 1
alatolide alatolide [ C19 H26 O6, overall=78.52, db=78.52, KEGG ID=C09290, METLIN ID=53391 ] alatolide - 350.1723 6.637 78.52 C09290 (349.165, 3665.5)(350.1672, 865.43) FindByMolecularFeature C19 H26 O6 1
albendazole (IV) 1H-Benzimidazol-2-amine albendazole (IV) 1H-Benzimidazol-2-amine [ C10 H13 N3 O2 S, overall=73.60, db=73.60, CAS ID=80983-34-2, KEGG ID=C16627, METLIN ID=797 ] 80983-34-2 albendazole (IV) 1H-Benzimidazol-2-amine - 285.0776 4.057 73.6 C16627 (284.0703, 4821.56)(285.0735, 768.82) FindByMolecularFeature C10 H13 N3 O2 S 1
albendazole sulfone albendazole sulfone [ C12 H15 N3 O3 S, overall=73.29, db=73.29, CAS ID=, KEGG ID=C02809, METLIN ID=794 ] albendazole sulfone + 298.1101 4.227 73.29 C02809 (299.1174, 13129.82)(300.1213, 2309.91) FindByMolecularFeature C12 H15 N3 O3 S 1
Alfentanil -6.707 Alfentanil [ C21 H32 N6 O3, overall=76.25, db=76.25, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -6.707 - 476.2739 6.707 76.25 C08005 (475.2666, 5024.95)(476.2695, 1605.3) FindByMolecularFeature C21 H32 N6 O3 1
Alfentanil -6.903 Alfentanil [ C21 H32 N6 O3, overall=76.96, db=76.96, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -6.903 - 462.26 6.903 76.96 C08005 (461.2528, 8045.0)(462.2559, 2402.72) FindByMolecularFeature C21 H32 N6 O3 1
Alfentanil -7.292 Alfentanil [ C21 H32 N6 O3, overall=65.91, db=65.91, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -7.292 - 476.2733 7.292 65.91 C08005 (475.266, 2376.94)(476.2682, 851.41) FindByMolecularFeature C21 H32 N6 O3 1
Alfentanil -7.766 Alfentanil [ C21 H32 N6 O3, overall=91.66, db=91.66, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -7.766 - 476.2735 7.766 91.66 C08005 (475.2662, 12066.8)(476.2699, 3733.1)(477.2744, 1008.24) FindByMolecularFeature C21 H32 N6 O3 1
Alfentanil -8.154 Alfentanil [ C21 H32 N6 O3, overall=73.28, db=73.28, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -8.154 - 476.2738 8.154 73.28 C08005 (475.2665, 2784.18)(476.2697, 946.18) FindByMolecularFeature C21 H32 N6 O3 1
Alliogenin Alliogenin [ C27 H44 O6, overall=70.22, db=70.22, Lipid ID=LMST01080013, METLIN ID=84170 ] Alliogenin - 510.3173 6.77 70.22 (509.31, 4083.52)(510.3156, 1305.5) FindByMolecularFeature C27 H44 O6 1 LMST01080013
Allogibberic acid +3.6 Allogibberic acid [ C18 H20 O3, overall=76.17, db=76.17, CAS ID=427-79-2, KEGG ID=C09061, METLIN ID=67394 ] 427-79-2 Allogibberic acid +3.6 + 306.1218 3.6 76.17 C09061 (307.1291, 9458.86)(308.1349, 2055.98) FindByMolecularFeature C18 H20 O3 1
Allopumiliotoxin 267A +0.931 Allopumiliotoxin 267A [ C16 H29 N O2, overall=68.86, db=68.86, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A +0.931 + 289.2005 0.931 68.86 C20034 (290.2078, 11414.66)(291.2083, 2266.78) FindByMolecularFeature C16 H29 N O2 1
Allopumiliotoxin 267A +10.211 Allopumiliotoxin 267A [ C16 H29 N O2, overall=47.58, db=47.58, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A +10.211 + 285.2305 10.211 47.58 C20034 (268.2272, 2728.56)(286.2376, 1275.93) FindByMolecularFeature C16 H29 N O2 1
Allopumiliotoxin 267A +5.698 Allopumiliotoxin 267A [ C16 H29 N O2, overall=71.39, db=71.39, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A +5.698 + 284.2466 5.698 71.39 C20034 (285.2538, 7102.42)(286.2565, 2007.01) FindByMolecularFeature C16 H29 N O2 1
Allopumiliotoxin 267A +8.249 Allopumiliotoxin 267A [ C16 H29 N O2, overall=84.15, db=84.15, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A +8.249 + 284.2471 8.249 84.15 C20034 (285.2544, 52751.73)(286.2575, 10289.21) FindByMolecularFeature C16 H29 N O2 1
Allosamidine Allosamidine [ C25 H42 N4 O14, overall=38.33, db=38.33, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ] 103782-08-7 Allosamidine + 639.2956 8.727 38.33 C05346 (640.3029, 1638.84)(641.3139, 1357.19) FindByMolecularFeature C25 H42 N4 O14 1
Allosamidine +3.333 Allosamidine [ C25 H42 N4 O14, overall=72.58, db=72.58, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ] 103782-08-7 Allosamidine +3.333 + 644.25 3.333 72.58 C05346 (645.2573, 6548.0)(646.2602, 1717.39) FindByMolecularFeature C25 H42 N4 O14 1
all-trans-Dehydroretinal all-trans-Dehydroretinal [ C20 H26 O, overall=68.79, db=68.79, Lipid ID=LMPR01090006, KEGG ID=C05918, METLIN ID=41502 ] all-trans-Dehydroretinal + 304.1794 9.261 68.79 C05918 (305.1867, 7191.72)(306.1963, 2002.2) FindByMolecularFeature C20 H26 O 1 LMPR01090006
all-trans-hexaprenyl diphosphate +6.033 all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=49.93, db=49.93, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate +6.033 + 603.3469 6.033 49.93 C01230 (604.3542, 2013.41)(605.3592, 1525.57) FindByMolecularFeature C30 H52 O7 P2 1 LMPR03030005
all-trans-nonaprenyl diphosphate all-trans-nonaprenyl diphosphate [ C45 H76 O7 P2, overall=57.24, db=57.24, Lipid ID=LMPR03030007, CAS ID=55497-14-8, KEGG ID=C04145, METLIN ID=3694 ] 55497-14-8 all-trans-nonaprenyl diphosphate + 812.4865 6.097 57.24 C04145 (813.4938, 2660.96)(814.4969, 1608.34) FindByMolecularFeature C45 H76 O7 P2 1 LMPR03030007
all-trans-pentaprenyl diphosphate all-trans-pentaprenyl diphosphate [ C25 H44 O7 P2, overall=22.83, db=22.83, KEGG ID=C04217, METLIN ID=53738 ] all-trans-pentaprenyl diphosphate + 518.2519 8.168 22.83 C04217 (541.2409, 2506.65)(519.2593, 3995.59) FindByMolecularFeature C25 H44 O7 P2 1
Allyl chloride Allyl chloride [ C3 H5 Cl, overall=50.02, db=50.02, CAS ID=107-05-1, KEGG ID=C19316, METLIN ID=73026 ] 107-05-1 Allyl chloride + 93.0339 3.241 50.02 C19316 (94.0412, 16310.85)(95.0482, 2962.49) FindByMolecularFeature C3 H5 Cl 1
Almotriptan Almotriptan [ C17 H25 N3 O2 S, overall=39.51, db=39.51, CAS ID=154323-57-6, KEGG ID=D02824, METLIN ID=43879 ] 154323-57-6 Almotriptan + 335.1676 1.051 39.51 D02824 (358.1557, 5705.55)(359.152, 1669.95)(336.1757, 8293.05) FindByMolecularFeature C17 H25 N3 O2 S 1
alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile [ C15 H12 N2 O, overall=67.84, db=67.84, KEGG ID=C15121, METLIN ID=70612 ] alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile + 236.0929 3.534 67.84 C15121 (259.0821, 1768.79)(237.1002, 5445.64)(238.1082, 1154.87) FindByMolecularFeature C15 H12 N2 O 1
alpha,alpha-dimethylallylcyclolobin alpha,alpha-dimethylallylcyclolobin [ C21 H24 O5, overall=41.74, db=41.74, Lipid ID=LMPK12080008, METLIN ID=48253 ] alpha,alpha-dimethylallylcyclolobin + 356.1612 1.394 41.74 (357.1682, 3144.22)(374.1956, 2305.25) FindByMolecularFeature C21 H24 O5 1 LMPK12080008
alpha-Allokainic acid +3.155 alpha-Allokainic acid [ C10 H15 N O4, overall=47.54, db=47.54, CAS ID=4071-39-0, KEGG ID=C17904, METLIN ID=71936 ] 4071-39-0 alpha-Allokainic acid +3.155 + 213.1011 3.155 47.54 C17904 (236.0917, 1471.88)(231.1338, 2224.56) FindByMolecularFeature C10 H15 N O4 1
alpha-Amylcinnamaldehyde +3.746 alpha-Amylcinnamaldehyde [ C14 H18 O, overall=44.71, db=44.71, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ] 122-40-7 alpha-Amylcinnamaldehyde +3.746 + 224.1169 3.746 44.71 C12288 (207.1134, 2324.63)(225.1242, 14233.35) FindByMolecularFeature C14 H18 O 1
alpha-Chaconine alpha-Chaconine [ C45 H73 N O14, overall=62.20, db=62.20, CAS ID=20562-03-2, KEGG ID=C10796, METLIN ID=68584 ] 20562-03-2 alpha-Chaconine + 851.5028 6.787 62.2 C10796 (852.5101, 2580.96)(853.5122, 1380.06) FindByMolecularFeature C45 H73 N O14 1
Alpha-D-Fucose +2.345 Alpha-D-Fucose [ C6 H12 O5, overall=44.12, db=44.12, CAS ID=3615-37-0, METLIN ID=24062 ] 3615-37-0 Alpha-D-Fucose +2.345 + 164.0689 2.345 44.12 (187.0585, 3322.3)(165.0761, 2680.97)(182.1026, 3260.69) FindByMolecularFeature C6 H12 O5 1
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine [ C20 H35 N O16, overall=75.79, db=75.79, KEGG ID=C04847, METLIN ID=66266 ] alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine + 567.178 1.06 75.79 C04847 (568.1853, 12223.81)(569.1888, 3201.02) FindByMolecularFeature C20 H35 N O16 1
alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine +1.049 alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine [ C20 H35 N O16, overall=47.55, db=47.55, KEGG ID=C04847, METLIN ID=66266 ] alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine +1.049 + 585.188 1.049 47.55 C04847 (568.185, 5312.73)(586.1943, 2127.18) FindByMolecularFeature C20 H35 N O16 1
Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp [ C26 H45 N O21, overall=57.99, db=57.99, CAS ID=52134-33-5, METLIN ID=58521, HMP ID=HMDB06699 ] 52134-33-5 Alpha-D-Manp-(1 - 2)-a-D-Manp-(1 - 2)-a-D-Manp-(1 - 3)-b-D-Manp-(1 - 4)-D-GlcNAcp - 753.2498 3.448 57.99 (752.2425, 3801.7)(753.2469, 1292.0)(754.2535, 1202.51) FindByMolecularFeature C26 H45 N O21 1 HMDB06699
alpha-Methylstyrene +3.893 alpha-Methylstyrene [ C9 H10, overall=7.82, db=7.82, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene +3.893 + 118.0767 3.893 7.82 C14395 (136.1114, 1305.19)(237.1602, 3797.72) FindByMolecularFeature C9 H10 1
alpha-Methylstyrene +5.387 alpha-Methylstyrene [ C9 H10, overall=47.42, db=47.42, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene +5.387 + 136.0889 5.387 47.42 C14395 (119.0857, 8042.16)(137.0961, 2750.65) FindByMolecularFeature C9 H10 1
alpha-Naphthylacetamide alpha-Naphthylacetamide [ C12 H11 N O, overall=44.34, db=44.34, CAS ID=86-86-2, KEGG ID=C18533, METLIN ID=72339 ] 86-86-2 alpha-Naphthylacetamide + 185.0846 3.506 44.34 C18533 (186.0916, 2080.43)(203.1187, 2948.73) FindByMolecularFeature C12 H11 N O 1
alpha-Sanshool alpha-Sanshool [ C16 H25 N O, overall=80.31, db=80.31, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ] 504-97-2 alpha-Sanshool + 269.1746 5.263 80.31 C17091 (270.1818, 11733.04)(271.1842, 2183.11) FindByMolecularFeature C16 H25 N O 1
alpha-Sanshool +3.367 alpha-Sanshool [ C16 H25 N O, overall=60.32, db=60.32, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ] 504-97-2 alpha-Sanshool +3.367 + 269.174 3.367 60.32 C17091 (270.1813, 6245.87)(271.1824, 1505.11) FindByMolecularFeature C16 H25 N O 1
AMC Arachidonoyl Amide AMC Arachidonoyl Amide [ C30 H39 N O3, overall=73.18, db=73.18, METLIN ID=45116 ] AMC Arachidonoyl Amide + 483.2751 6.798 73.18 (484.2823, 4885.87)(485.2849, 1935.07) FindByMolecularFeature C30 H39 N O3 1
Ametryn Ametryn [ C9 H17 N5 S, overall=25.22, db=25.22, CAS ID=834-12-8, KEGG ID=C18700, METLIN ID=72478 ] 834-12-8 Ametryn + 222.1661 8.423 25.22 C18700 (245.1569, 2194.25)(240.1987, 1646.66) FindByMolecularFeature C9 H17 N5 S 1
Ametryn +1.405 Ametryn [ C9 H17 N5 S, overall=37.01, db=37.01, CAS ID=834-12-8, KEGG ID=C18700, METLIN ID=72478 ] 834-12-8 Ametryn +1.405 + 227.1187 1.405 37.01 C18700 (210.1152, 4805.89)(228.1261, 9890.89) FindByMolecularFeature C9 H17 N5 S 1
Amino acid(Arg-) +1.62 Amino acid(Arg-) [ C6 H14 N4 O2, overall=31.71, db=31.71, KEGG ID=C02385, METLIN ID=63425 ] Amino acid(Arg-) +1.62 + 196.0916 1.62 31.71 C02385 (197.099, 3204.06)(393.1899, 1674.07) FindByMolecularFeature C6 H14 N4 O2 1
aminocaproic acid aminocaproic acid [ C6 H13 N O2, overall=87.65, db=87.65, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ] 60-32-2 aminocaproic acid + 131.0948 2.239 87.65 C02378 (132.1021, 53350.38)(133.1052, 3927.57) FindByMolecularFeature C6 H13 N O2 1
AminoDAHP AminoDAHP [ C7 H14 N O9 P, overall=42.47, db=42.47, CAS ID=, KEGG ID=C12106, METLIN ID=63734 ] AminoDAHP - 287.0401 0.963 42.47 C12106 (286.0348, 1870.29)(332.0376, 3938.0) FindByMolecularFeature C7 H14 N O9 P 1
aminohippuric acid aminohippuric acid [ C9 H10 N2 O3, overall=44.66, db=44.66, CAS ID=61-78-9, METLIN ID=3927 ] 61-78-9 aminohippuric acid + 194.0701 3.162 44.66 (177.0674, 2454.62)(195.0772, 4764.55) FindByMolecularFeature C9 H10 N2 O3 1
Amiprilose Amiprilose [ C14 H27 N O6, overall=32.57, db=32.57, CAS ID=56824-20-5, METLIN ID=44328 ] 56824-20-5 Amiprilose + 305.1857 7.559 32.57 (306.1934, 5506.29)(611.3755, 2975.24) FindByMolecularFeature C14 H27 N O6 1
Amiprilose +10.625 Amiprilose [ C14 H27 N O6, overall=47.61, db=47.61, CAS ID=56824-20-5, METLIN ID=44328 ] 56824-20-5 Amiprilose +10.625 + 340.2204 10.625 47.61 (323.2176, 2517.8)(341.2272, 1501.33) FindByMolecularFeature C14 H27 N O6 1
Amiprilose +7.264 Amiprilose [ C14 H27 N O6, overall=48.30, db=48.30, CAS ID=56824-20-5, METLIN ID=44328 ] 56824-20-5 Amiprilose +7.264 + 305.1837 7.264 48.3 (306.191, 2861.16)(307.1884, 859.1) FindByMolecularFeature C14 H27 N O6 1
Amiprilose -5.169 Amiprilose [ C14 H27 N O6, overall=72.19, db=72.19, CAS ID=56824-20-5, METLIN ID=44328 ] 56824-20-5 Amiprilose -5.169 - 351.1876 5.169 72.19 (350.1803, 4123.8)(351.1839, 861.54) FindByMolecularFeature C14 H27 N O6 1
amitraz amitraz [ C19 H23 N3, overall=82.73, db=82.73, CAS ID=33089-61-1, KEGG ID=C10995, METLIN ID=3928 ] 33089-61-1 amitraz + 315.1704 4.318 82.73 C10995 (316.1777, 10249.42)(317.1809, 2512.44) FindByMolecularFeature C19 H23 N3 1
Amorphigenol O-vicianoside Amorphigenol O-vicianoside [ C34 H42 O17, overall=42.08, db=42.08, Lipid ID=LMPK12060006, METLIN ID=48019 ] Amorphigenol O-vicianoside - 768.2514 3.007 42.08 (767.2441, 2399.41)(768.2502, 1078.22) FindByMolecularFeature C34 H42 O17 1 LMPK12060006
AMPA AMPA [ C7 H10 N2 O4, overall=40.96, db=40.96, CAS ID=77521-29-0, KEGG ID=C13672, METLIN ID=69625 ] 77521-29-0 AMPA - 93.032 1.394 40.96 C13672 (185.0556, 1666.99)(92.0257, 1283.6) FindByMolecularFeature C7 H10 N2 O4 1
AM-toxin I -6.094 AM-toxin I [ C23 H31 N3 O6, overall=66.29, db=66.29, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ] 53193-10-5 AM-toxin I -6.094 - 491.2256 6.094 66.29 C16786 (490.2183, 1688.54)(491.2222, 639.59) FindByMolecularFeature C23 H31 N3 O6 1
Anandamide (20:l, n-9) Anandamide (20:l, n-9) [ C22 H43 N O2, overall=71.86, db=71.86, Lipid ID=LMFA08040010, CAS ID=, METLIN ID=3722 ] Anandamide (20:l, n-9) + 375.3114 12.501 71.86 (376.3187, 4598.32)(377.3225, 1571.59) FindByMolecularFeature C22 H43 N O2 1 LMFA08040010
Anastrozole +1.624 Anastrozole [ C17 H19 N5, overall=51.65, db=51.65, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole +1.624 + 315.1436 1.624 51.65 C08159 (298.138, 2370.7)(316.1519, 4295.13)(317.1614, 1685.91) FindByMolecularFeature C17 H19 N5 1
Anastrozole +6.228 Anastrozole [ C17 H19 N5, overall=70.29, db=70.29, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole +6.228 + 293.1635 6.228 70.29 C08159 (294.1708, 13313.64)(295.1717, 3653.6) FindByMolecularFeature C17 H19 N5 1
Anatoxin a(s) +3.124 Anatoxin a(s) [ C7 H17 N4 O4 P, overall=30.70, db=30.70, CAS ID=103170-78-1, KEGG ID=C19998, METLIN ID=73483 ] 103170-78-1 Anatoxin a(s) +3.124 + 269.1277 3.124 30.7 C19998 (270.135, 5170.39)(271.1358, 800.85)(272.1214, 2679.87) FindByMolecularFeature C7 H17 N4 O4 P 1
Androsta-1,4-dien-3,17-dione +4.453 Androsta-1,4-dien-3,17-dione [ C19 H24 O2, overall=64.52, db=64.52, CAS ID=897-06-3, METLIN ID=44529 ] 897-06-3 Androsta-1,4-dien-3,17-dione +4.453 + 306.158 4.453 64.52 (307.1653, 6087.68)(308.1701, 1858.19) FindByMolecularFeature C19 H24 O2 1
Androsta-1,4-dien-3,17-dione +4.707 Androsta-1,4-dien-3,17-dione [ C19 H24 O2, overall=66.12, db=66.12, CAS ID=897-06-3, METLIN ID=44529 ] 897-06-3 Androsta-1,4-dien-3,17-dione +4.707 + 306.1595 4.707 66.12 (307.1668, 7330.42)(308.1682, 2271.45) FindByMolecularFeature C19 H24 O2 1
Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol [ C26 H31 N O, overall=78.30, db=78.30, KEGG ID=C15370, METLIN ID=70842 ] Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol + 395.2238 6.404 78.3 C15370 (396.2311, 7283.36)(397.2343, 1873.47) FindByMolecularFeature C26 H31 N O 1
Androstrane skeleton Androstrane skeleton [ C19 H32, overall=47.21, db=47.21, Lipid ID=LMST02020000, METLIN ID=57813 ] Androstrane skeleton + 141.1162 6.166 47.21 (142.1239, 1341.95)(283.2393, 2350.34) FindByMolecularFeature C19 H32 1 LMST02020000
Angolensic Acid, Methyl Ester +7.803 Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=64.34, db=64.34, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester +7.803 + 487.2605 7.803 64.34 (488.2678, 23149.11)(489.2726, 6828.2)(490.2745, 2928.64) FindByMolecularFeature C27 H34 O7 1
Angophorol Angophorol [ C18 H18 O5, overall=83.78, db=83.78, Lipid ID=LMPK12140568, METLIN ID=53045 ] Angophorol - 314.1148 6.973 83.78 (313.1076, 15100.6)(314.1107, 3081.42) FindByMolecularFeature C18 H18 O5 1 LMPK12140568
Angophorol -6.577 Angophorol [ C18 H18 O5, overall=76.79, db=76.79, Lipid ID=LMPK12140568, METLIN ID=53045 ] Angophorol -6.577 - 314.1144 6.577 76.79 (313.1071, 3497.05)(314.1125, 805.05) FindByMolecularFeature C18 H18 O5 1 LMPK12140568
Anhalonidine +1.404 Anhalonidine [ C12 H17 N O3, overall=52.18, db=52.18, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +1.404 + 223.1219 1.404 52.18 C16704 (224.1292, 14091.02)(225.129, 4635.29) FindByMolecularFeature C12 H17 N O3 1
Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside [ C33 H40 O14, overall=55.00, db=55.00, Lipid ID=LMPK12112007, METLIN ID=50423 ] Anhydroicaritin 3-rhamnosyl-(1-2)-rhamnoside + 682.2224 6.932 55 (683.2297, 2997.56)(684.2391, 1452.81) FindByMolecularFeature C33 H40 O14 1 LMPK12112007
Anhydrotetracycline Anhydrotetracycline [ C22 H22 N2 O7, overall=67.39, db=67.39, CAS ID=13803-65-1, METLIN ID=64673 ] 13803-65-1 Anhydrotetracycline + 426.1435 0.875 67.39 (427.1508, 23426.68)(428.1528, 3352.79) FindByMolecularFeature C22 H22 N2 O7 1
Anibine Anibine [ C11 H9 N O3, overall=38.11, db=38.11, CAS ID=643-91-4, KEGG ID=C10127, METLIN ID=68135 ] 643-91-4 Anibine + 203.0602 3.207 38.11 C10127 (204.067, 3566.54)(221.0955, 1837.23) FindByMolecularFeature C11 H9 N O3 1
Aniflorine Aniflorine [ C20 H21 N3 O3, overall=36.15, db=36.15, CAS ID=29048-81-5, KEGG ID=C10635, METLIN ID=68450 ] 29048-81-5 Aniflorine + 351.161 1.624 36.15 C10635 (374.1517, 1830.71)(369.1942, 3352.61) FindByMolecularFeature C20 H21 N3 O3 1
Anisole +1.394 Anisole [ C7 H8 O, overall=47.44, db=47.44, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole +1.394 + 108.0579 1.394 47.44 C01403 (109.0661, 2155.6)(126.0915, 7970.17) FindByMolecularFeature C7 H8 O 1
Anisole -4.947 Anisole [ C7 H8 O, overall=77.45, db=77.45, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole -4.947 - 108.0577 4.947 77.45 C01403 (107.0504, 17513.54)(108.0529, 2292.6) FindByMolecularFeature C7 H8 O 1
A-Norpregn-3(5)-ene-2,20-dione +7.658 A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=81.61, db=81.61, KEGG ID=C15263, METLIN ID=70740 ] A-Norpregn-3(5)-ene-2,20-dione +7.658 + 300.2086 7.658 81.61 C15263 (301.2159, 7913.91)(302.2208, 1905.89) FindByMolecularFeature C20 H28 O2 1
Anthrafravic acid Anthrafravic acid [ C14 H8 O4, overall=40.79, db=40.79, CAS ID=84-60-6, KEGG ID=C14267, METLIN ID=69926 ] 84-60-6 Anthrafravic acid + 240.0435 3.676 40.79 C14267 (258.0774, 3145.27)(481.0936, 1171.41) FindByMolecularFeature C14 H8 O4 1
Anthranilic acid Anthranilic acid [ C7 H7 N O2, overall=47.60, db=47.60, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid + 115.0656 3.267 47.6 C00108 (138.0549, 3602.53)(253.1195, 1711.38) FindByMolecularFeature C7 H7 N O2 1
Anthyllin Anthyllin [ C25 H28 O5, overall=62.47, db=62.47, Lipid ID=LMPK12120069, METLIN ID=51875 ] Anthyllin + 425.2213 6.654 62.47 (426.2285, 3569.54)(427.2306, 1526.46) FindByMolecularFeature C25 H28 O5 1 LMPK12120069
Antimony tartrate +5.895 Antimony tartrate [ C8 H6 O12 Sb2, overall=48.44, db=48.44, CAS ID=28300-74-5, KEGG ID=C11340, METLIN ID=69003 ] 28300-74-5 Antimony tartrate +5.895 + 552.8228 5.895 48.44 C11340 (553.83, 7295.13)(554.833, 1589.63) FindByMolecularFeature C8 H6 O12 Sb2 1
Antirrhinoside Antirrhinoside [ C15 H22 O10, overall=76.57, db=76.57, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ] 20770-65-4 Antirrhinoside - 380.1306 1.384 76.57 C09768 (379.1221, 976.09)(361.1128, 17929.39)(362.1151, 3280.93) FindByMolecularFeature C15 H22 O10 1
Antirrhinoside -1.383 Antirrhinoside [ C15 H22 O10, overall=28.76, db=28.76, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ] 20770-65-4 Antirrhinoside -1.383 - 362.1194 1.383 28.76 C09768 (361.1122, 1919.32)(362.1115, 978.1)(421.1331, 776.08) FindByMolecularFeature C15 H22 O10 1
Antirrhinoside -1.609 Antirrhinoside [ C15 H22 O10, overall=70.60, db=70.60, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ] 20770-65-4 Antirrhinoside -1.609 - 362.1199 1.609 70.6 C09768 (361.1126, 3040.09)(362.1142, 597.39) FindByMolecularFeature C15 H22 O10 1
Aprobarbital Aprobarbital [ C10 H14 N2 O3, overall=37.73, db=37.73, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ] 77-02-1 Aprobarbital + 210.1025 1.207 37.73 C07826 (211.1117, 1716.33)(228.1358, 7866.39) FindByMolecularFeature C10 H14 N2 O3 1
Aprobarbital +1.212 Aprobarbital [ C10 H14 N2 O3, overall=73.39, db=73.39, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ] 77-02-1 Aprobarbital +1.212 + 227.128 1.212 73.39 C07826 (228.1352, 22683.95)(229.1322, 2736.37)(230.1376, 1960.48) FindByMolecularFeature C10 H14 N2 O3 1
Aquayamycin Aquayamycin [ C25 H26 O10, overall=75.07, db=75.07, CAS ID=26055-63-0, KEGG ID=C12412, METLIN ID=63762 ] 26055-63-0 Aquayamycin - 486.1535 3.262 75.07 C12412 (485.1463, 3278.33)(486.1473, 791.74) FindByMolecularFeature C25 H26 O10 1
Arabinosylhypoxanthine +2.907 Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=83.61, db=83.61, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine +2.907 + 290.0632 2.907 83.61 (291.0704, 10714.37)(292.0731, 1657.21) FindByMolecularFeature C10 H12 N4 O5 1 HMDB03040
Aralionine A Aralionine A [ C34 H38 N4 O5, overall=56.39, db=56.39, CAS ID=21761-48-8, KEGG ID=C09999, METLIN ID=68078 ] 21761-48-8 Aralionine A - 582.2852 6.763 56.39 C09999 (581.278, 2259.45)(582.281, 715.6)(583.2899, 873.04) FindByMolecularFeature C34 H38 N4 O5 1
Arbutin -3.768 Arbutin [ C12 H16 O7, overall=76.00, db=76.00, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin -3.768 - 272.0894 3.768 76 C06186 (271.0821, 3627.69)(272.0854, 727.15) FindByMolecularFeature C12 H16 O7 1
Arecaidine Arecaidine [ C7 H11 N O2, overall=47.39, db=47.39, CAS ID=499-04-7, KEGG ID=C10128, METLIN ID=68136 ] 499-04-7 Arecaidine + 141.0799 1.219 47.39 C10128 (142.0885, 2827.96)(159.113, 6666.4) FindByMolecularFeature C7 H11 N O2 1
Arg Ala Pro Arg Ala Pro [ C14 H26 N6 O4, overall=46.62, db=46.62, METLIN ID=21061 ] Arg Ala Pro + 342.203 1.622 46.62 (365.195, 1128.02)(343.2094, 3973.57) FindByMolecularFeature C14 H26 N6 O4 1
Arg Arg Arg Arg [ C12 H26 N8 O3, overall=47.26, db=47.26, METLIN ID=23856 ] Arg Arg + 330.2127 0.87 47.26 (353.2012, 2777.5)(331.2204, 2980.89) FindByMolecularFeature C12 H26 N8 O3 1
Arg Arg Thr -9.23 Arg Arg Thr [ C16 H33 N9 O5, overall=40.27, db=40.27, METLIN ID=22983 ] Arg Arg Thr -9.23 - 477.2682 9.23 40.27 (476.261, 2956.69)(477.2658, 1222.21) FindByMolecularFeature C16 H33 N9 O5 1
Arg Asn Met Arg Asn Met [ C15 H29 N7 O5 S, overall=44.74, db=44.74, METLIN ID=16039 ] Arg Asn Met + 218.1121 3.802 44.74 (219.1199, 1898.32)(437.23, 2425.21) FindByMolecularFeature C15 H29 N7 O5 S 1
Arg Cys Arg Cys [ C9 H19 N5 O3 S, overall=49.94, db=49.94, METLIN ID=23803 ] Arg Cys + 294.1447 5.368 49.94 (295.152, 3292.25)(296.1623, 1491.54) FindByMolecularFeature C9 H19 N5 O3 S 1
Arg Cys Tyr -3.519 Arg Cys Tyr [ C18 H28 N6 O5 S, overall=45.46, db=45.46, METLIN ID=22837 ] Arg Cys Tyr -3.519 - 500.2092 3.519 45.46 (499.2019, 2528.4)(500.2047, 687.42) FindByMolecularFeature C18 H28 N6 O5 S 1
Arg Glu Arg Glu [ C11 H21 N5 O5, overall=37.47, db=37.47, METLIN ID=23931 ] Arg Glu + 303.1562 4.949 37.47 (326.1453, 2723.99)(304.1636, 1604.57) FindByMolecularFeature C11 H21 N5 O5 1
Arg Gly +1.385 Arg Gly [ C8 H17 N5 O3, overall=45.86, db=45.86, METLIN ID=24021 ] Arg Gly +1.385 + 253.1161 1.385 45.86 (236.1133, 3832.35)(254.123, 6277.75) FindByMolecularFeature C8 H17 N5 O3 1
Arg Gly Asn Arg Gly Asn [ C12 H23 N7 O5, overall=48.73, db=48.73, METLIN ID=20352 ] Arg Gly Asn + 367.1605 4.092 48.73 (368.1678, 3310.87)(369.1644, 1488.05) FindByMolecularFeature C12 H23 N7 O5 1
Arg His Gln Arg His Gln [ C17 H29 N9 O5, overall=66.28, db=66.28, METLIN ID=23547 ] Arg His Gln + 439.2294 8.013 66.28 (440.2378, 2375.7)(879.4646, 4225.01)(880.468, 2681.03)(881.4763, 1657.56) FindByMolecularFeature C17 H29 N9 O5 1
Arg His Gly Arg His Gly [ C14 H24 N8 O4, overall=56.86, db=56.86, METLIN ID=22667 ] Arg His Gly + 385.221 4.431 56.86 (386.2283, 5979.13)(387.2269, 1713.43) FindByMolecularFeature C14 H24 N8 O4 1
Arg Ile Thr Arg Ile Thr [ C16 H32 N6 O5, overall=64.76, db=64.76, METLIN ID=22113 ] Arg Ile Thr + 388.2409 3.117 64.76 (389.2482, 11008.44)(390.25, 2613.93) FindByMolecularFeature C16 H32 N6 O5 1
Arg Leu Arg Leu [ C12 H25 N5 O3, overall=81.04, db=81.04, METLIN ID=24022 ] Arg Leu + 287.1964 1.402 81.04 (288.2037, 35827.93)(289.2001, 7167.76)(290.2053, 1828.87) FindByMolecularFeature C12 H25 N5 O3 1
Arg Leu Ile Arg Leu Ile [ C18 H36 N6 O4, overall=76.01, db=76.01, METLIN ID=17950 ] Arg Leu Ile + 400.2792 3.534 76.01 (401.2865, 5884.99)(402.2869, 1433.95) FindByMolecularFeature C18 H36 N6 O4 1
Arg Leu Lys Arg Leu Lys [ C18 H37 N7 O4, overall=68.16, db=68.16, METLIN ID=17175 ] Arg Leu Lys + 415.293 6.997 68.16 (416.3003, 5751.11)(417.3037, 1489.96) FindByMolecularFeature C18 H37 N7 O4 1
Arg Leu Phe Arg Leu Phe [ C21 H34 N6 O4, overall=81.74, db=81.74, METLIN ID=18153 ] Arg Leu Phe - 434.2648 9.992 81.74 (433.2576, 3750.16)(434.2597, 988.5) FindByMolecularFeature C21 H34 N6 O4 1
Arg Lys Gln Arg Lys Gln [ C17 H34 N8 O5, overall=73.51, db=73.51, METLIN ID=23433 ] Arg Lys Gln - 430.2679 7.184 73.51 (905.5372, 930.36)(906.5368, 581.64)(429.2594, 858.68)(475.2661, 9666.93)(476.2693, 2832.46)(477.2725, 847.81) FindByMolecularFeature C17 H34 N8 O5 1
Arg Met Arg Met [ C11 H23 N5 O3 S, overall=47.27, db=47.27, METLIN ID=23751 ] Arg Met + 305.1525 3.54 47.27 (328.1417, 3106.36)(633.2942, 1698.45) FindByMolecularFeature C11 H23 N5 O3 S 1
Arg Phe Arg Phe [ C15 H23 N5 O3, overall=45.20, db=45.20, METLIN ID=23811 ] Arg Phe + 321.1789 3.6 45.2 (322.1865, 5830.93)(339.21, 1343.9) FindByMolecularFeature C15 H23 N5 O3 1
Arg Phe His -6.613 Arg Phe His [ C21 H30 N8 O4, overall=61.19, db=61.19, METLIN ID=21269 ] Arg Phe His -6.613 - 504.2469 6.613 61.19 (503.2397, 13239.64)(504.2431, 3637.19)(505.238, 4332.06)(506.241, 1174.28) FindByMolecularFeature C21 H30 N8 O4 1
Arg Tyr Glu Arg Tyr Glu [ C20 H30 N6 O7, overall=76.84, db=76.84, METLIN ID=19095 ] Arg Tyr Glu - 526.2388 5.326 76.84 (525.2316, 2178.45)(526.2353, 657.93) FindByMolecularFeature C20 H30 N6 O7 1
Arg Val Ile Arg Val Ile [ C17 H34 N6 O4, overall=64.59, db=64.59, METLIN ID=16634 ] Arg Val Ile + 386.2636 3.247 64.59 (387.2709, 5813.01)(388.2697, 1589.65) FindByMolecularFeature C17 H34 N6 O4 1
Arg Val Ile +3.382 Arg Val Ile [ C17 H34 N6 O4, overall=79.58, db=79.58, METLIN ID=16634 ] Arg Val Ile +3.382 + 386.2641 3.382 79.58 (387.2714, 6376.15)(388.2734, 1642.41) FindByMolecularFeature C17 H34 N6 O4 1
Arg Val Phe Arg Val Phe [ C20 H32 N6 O4, overall=72.40, db=72.40, METLIN ID=17387 ] Arg Val Phe - 466.2551 6.654 72.4 (465.2479, 2695.08)(466.2503, 860.1) FindByMolecularFeature C20 H32 N6 O4 1
Arg Val Phe -8.123 Arg Val Phe [ C20 H32 N6 O4, overall=93.65, db=93.65, METLIN ID=17387 ] Arg Val Phe -8.123 - 466.2548 8.123 93.65 (465.2475, 24799.81)(466.2511, 6952.75)(467.255, 1688.15) FindByMolecularFeature C20 H32 N6 O4 1
Arg Val Pro Arg Val Pro [ C16 H30 N6 O4, overall=75.71, db=75.71, METLIN ID=18734 ] Arg Val Pro + 392.2171 3.899 75.71 (393.2244, 10727.69)(394.2257, 2303.92)(395.2108, 1069.69) FindByMolecularFeature C16 H30 N6 O4 1
Argininic acid -0.949 Argininic acid [ C6 H13 N3 O3, overall=58.93, db=58.93, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ] 157-07-3 Argininic acid -0.949 - 175.0944 0.949 58.93 (174.0871, 5433.36)(175.086, 670.9) FindByMolecularFeature C6 H13 N3 O3 1 HMDB03148
Argyrolobine Argyrolobine [ C15 H22 N2 O2, overall=81.79, db=81.79, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine + 279.1948 3.621 81.79 C10754 (280.202, 5793.1)(281.205, 1286.45) FindByMolecularFeature C15 H22 N2 O2 1
Argyrolobine +1.349 Argyrolobine [ C15 H22 N2 O2, overall=47.61, db=47.61, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +1.349 + 284.1481 1.349 47.61 C10754 (285.1573, 2684.1)(302.1808, 2595.33) FindByMolecularFeature C15 H22 N2 O2 1
Argyrolobine +3.312 Argyrolobine [ C15 H22 N2 O2, overall=55.68, db=55.68, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +3.312 + 284.1486 3.312 55.68 C10754 (285.1559, 5960.89)(286.1646, 1873.53) FindByMolecularFeature C15 H22 N2 O2 1
Argyrolobine +3.375 Argyrolobine [ C15 H22 N2 O2, overall=66.60, db=66.60, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +3.375 + 279.1949 3.375 66.6 C10754 (280.2022, 8044.57)(281.204, 2355.07) FindByMolecularFeature C15 H22 N2 O2 1
Argyrolobine +3.993 Argyrolobine [ C15 H22 N2 O2, overall=60.92, db=60.92, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +3.993 + 284.1514 3.993 60.92 C10754 (285.1587, 13826.69)(286.1587, 1171.6) FindByMolecularFeature C15 H22 N2 O2 1
Argyrolobine +5.551 Argyrolobine [ C15 H22 N2 O2, overall=85.19, db=85.19, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +5.551 + 262.1684 5.551 85.19 C10754 (263.1757, 27664.81)(264.1793, 5207.66) FindByMolecularFeature C15 H22 N2 O2 1
Argyrolobine +6.136 Argyrolobine [ C15 H22 N2 O2, overall=59.07, db=59.07, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine +6.136 + 262.1686 6.136 59.07 C10754 (263.1759, 4714.89)(264.1785, 1993.11) FindByMolecularFeature C15 H22 N2 O2 1
Artecanin Artecanin [ C15 H18 O5, overall=58.28, db=58.28, CAS ID=29431-84-3, KEGG ID=C09302, METLIN ID=67588 ] 29431-84-3 Artecanin - 324.1231 4.475 58.28 C09302 (323.1158, 2676.71)(324.1177, 711.02) FindByMolecularFeature C15 H18 O5 1
Artoindonesianin B Artoindonesianin B [ C26 H28 O8, overall=58.55, db=58.55, Lipid ID=LMPK12111537, METLIN ID=49959 ] Artoindonesianin B + 490.1568 3.421 58.55 (491.1641, 4632.1)(492.1715, 1413.28) FindByMolecularFeature C26 H28 O8 1 LMPK12111537
Artoindonesianin B +3.346 Artoindonesianin B [ C26 H28 O8, overall=72.52, db=72.52, Lipid ID=LMPK12111537, METLIN ID=49959 ] Artoindonesianin B +3.346 + 468.1792 3.346 72.52 (469.1865, 4928.8)(470.1919, 1490.25) FindByMolecularFeature C26 H28 O8 1 LMPK12111537
Asn Ala Cys +1.386 Asn Ala Cys [ C10 H18 N4 O5 S, overall=27.11, db=27.11, METLIN ID=18337 ] Asn Ala Cys +1.386 + 306.0965 1.386 27.11 (329.0848, 5213.83)(330.0867, 1349.41)(307.104, 1616.41)(324.1308, 6060.67)(325.1309, 2419.55) FindByMolecularFeature C10 H18 N4 O5 S 1
Asn Arg Lys Asn Arg Lys [ C16 H32 N8 O5, overall=77.42, db=77.42, METLIN ID=17634 ] Asn Arg Lys + 416.2497 5.196 77.42 (417.257, 12347.99)(418.2585, 1784.2) FindByMolecularFeature C16 H32 N8 O5 1
Asn Asn Asn Asn Asn Asn [ C12 H20 N6 O7, overall=17.84, db=17.84, METLIN ID=22428 ] Asn Asn Asn + 360.1428 1.624 17.84 (743.2756, 1620.92)(378.1764, 2736.78)(379.1716, 1415.64)(380.1625, 2093.19) FindByMolecularFeature C12 H20 N6 O7 1
Asn Asn His Asn Asn His [ C14 H21 N7 O6, overall=49.41, db=49.41, METLIN ID=23636 ] Asn Asn His + 383.1575 3.208 49.41 (384.1622, 1196.73)(401.1919, 2829.36)(402.1874, 1304.36) FindByMolecularFeature C14 H21 N7 O6 1
Asn Asn Val Asn Asn Val [ C13 H23 N5 O6, overall=13.54, db=13.54, METLIN ID=23178 ] Asn Asn Val + 345.1618 1.396 13.54 (368.1532, 2044.01)(346.1677, 2807.69) FindByMolecularFeature C13 H23 N5 O6 1
Asn Asp Gln Asn Asp Gln [ C13 H21 N5 O8, overall=59.75, db=59.75, METLIN ID=16323 ] Asn Asp Gln - 375.136 3.155 59.75 (374.1288, 3192.85)(375.1332, 690.68) FindByMolecularFeature C13 H21 N5 O8 1
Asn Gln Glu Asn Gln Glu [ C14 H23 N5 O8, overall=79.49, db=79.49, METLIN ID=23002 ] Asn Gln Glu + 411.1356 4.344 79.49 (412.1428, 15008.22)(413.1479, 3526.7)(414.1498, 1548.82) FindByMolecularFeature C14 H23 N5 O8 1
Asn Glu Val +3.311 Asn Glu Val [ C14 H24 N4 O7, overall=74.24, db=74.24, METLIN ID=19239 ] Asn Glu Val +3.311 + 360.1657 3.311 74.24 (343.161, 1019.49)(383.1555, 7840.76)(384.1594, 1374.2)(361.172, 3463.08) FindByMolecularFeature C14 H24 N4 O7 1
Asn Gly Lys Asn Gly Lys [ C12 H23 N5 O5, overall=39.90, db=39.90, METLIN ID=22337 ] Asn Gly Lys + 357.1631 0.938 39.9 (340.1598, 5500.87)(341.1535, 2180.97)(358.1705, 2317.11) FindByMolecularFeature C12 H23 N5 O5 1
Asn His Asn His [ C10 H15 N5 O4, overall=46.72, db=46.72, METLIN ID=23720 ] Asn His + 258.1214 3.974 46.72 (281.111, 1217.31)(539.2316, 1531.31) FindByMolecularFeature C10 H15 N5 O4 1
Asn His +0.937 Asn His [ C10 H15 N5 O4, overall=59.57, db=59.57, METLIN ID=23720 ] Asn His +0.937 + 286.1398 0.937 59.57 (287.1471, 5558.47)(288.1478, 2027.39)(289.1542, 2306.07) FindByMolecularFeature C10 H15 N5 O4 1
Asn His +0.941 Asn His [ C10 H15 N5 O4, overall=66.33, db=66.33, METLIN ID=23720 ] Asn His +0.941 + 269.1114 0.941 66.33 (270.1187, 10770.98)(271.1246, 2205.81) FindByMolecularFeature C10 H15 N5 O4 1
Asn Leu Pro Asn Leu Pro [ C15 H26 N4 O5, overall=17.83, db=17.83, METLIN ID=19921 ] Asn Leu Pro + 342.1891 4.386 17.83 (343.1972, 3677.36)(344.1896, 2049.32)(360.2219, 1634.96) FindByMolecularFeature C15 H26 N4 O5 1
Asn Lys Val Asn Lys Val [ C15 H29 N5 O5, overall=60.73, db=60.73, METLIN ID=21337 ] Asn Lys Val + 359.217 1.302 60.73 (360.2242, 8681.17)(361.223, 2464.3) FindByMolecularFeature C15 H29 N5 O5 1
Asn-Asn-OH Asn-Asn-OH [ C13 H14 N4 O8, overall=76.26, db=76.26, METLIN ID=65307 ] Asn-Asn-OH - 414.105 3.669 76.26 (413.0977, 31521.22)(414.1014, 7038.99)(415.1037, 1124.71) FindByMolecularFeature C13 H14 N4 O8 1
Asp Ala Asp Ala [ C7 H12 N2 O5, overall=77.36, db=77.36, METLIN ID=23696 ] Asp Ala - 204.0742 1.085 77.36 (203.0669, 7257.86)(204.0713, 945.64) FindByMolecularFeature C7 H12 N2 O5 1
Asp Asn Asn Asp Asn Asn [ C12 H19 N5 O8, overall=72.19, db=72.19, METLIN ID=20201 ] Asp Asn Asn + 361.123 3.814 72.19 (362.1303, 14150.61)(363.1333, 3357.82) FindByMolecularFeature C12 H19 N5 O8 1
Asp Asp Pro Asp Asp Pro [ C13 H19 N3 O8, overall=70.66, db=70.66, METLIN ID=15816 ] Asp Asp Pro + 345.1152 6.019 70.66 (346.1225, 6261.86)(347.1288, 1074.76) FindByMolecularFeature C13 H19 N3 O8 1
Asp Asp Ser Asp Asp Ser [ C11 H17 N3 O9, overall=57.54, db=57.54, METLIN ID=19653 ] Asp Asp Ser - 381.1048 3.543 57.54 (380.0975, 11641.34)(381.1001, 2388.39) FindByMolecularFeature C11 H17 N3 O9 1
Asp Asp Ser -3.774 Asp Asp Ser [ C11 H17 N3 O9, overall=70.91, db=70.91, METLIN ID=19653 ] Asp Asp Ser -3.774 - 381.1047 3.774 70.91 (380.0974, 14357.58)(381.1009, 2850.2)(382.1064, 641.4) FindByMolecularFeature C11 H17 N3 O9 1
Asp Ile Val Asp Ile Val [ C15 H27 N3 O6, overall=43.80, db=43.80, METLIN ID=20049 ] Asp Ile Val + 345.1912 3.328 43.8 (368.1811, 2312.81)(346.1984, 10096.15) FindByMolecularFeature C15 H27 N3 O6 1
Asp Lys Leu Asp Lys Leu [ C16 H30 N4 O6, overall=46.06, db=46.06, METLIN ID=19873 ] Asp Lys Leu - 374.2195 7.771 46.06 (373.2122, 1889.59)(374.2147, 644.68) FindByMolecularFeature C16 H30 N4 O6 1
Asp Lys Pro Asp Lys Pro [ C15 H26 N4 O6, overall=65.10, db=65.10, METLIN ID=17409 ] Asp Lys Pro + 358.1852 4.007 65.1 (359.1925, 5692.95)(360.1926, 1546.21) FindByMolecularFeature C15 H26 N4 O6 1
Asp Phe Val Asp Phe Val [ C18 H25 N3 O6, overall=44.28, db=44.28, METLIN ID=17482 ] Asp Phe Val + 379.1748 1.616 44.28 (362.1732, 1460.13)(380.1805, 1689.7) FindByMolecularFeature C18 H25 N3 O6 1
Asp Pro Phe Asp Pro Phe [ C18 H23 N3 O6, overall=46.81, db=46.81, METLIN ID=22971 ] Asp Pro Phe + 377.1577 3.436 46.81 (378.1665, 2186.05)(395.1882, 1728.2) FindByMolecularFeature C18 H23 N3 O6 1
Asp Ser Asn Asp Ser Asn [ C11 H18 N4 O8, overall=55.10, db=55.10, METLIN ID=16742 ] Asp Ser Asn - 380.1207 4.724 55.1 (379.1134, 5033.08)(380.1163, 1125.94) FindByMolecularFeature C11 H18 N4 O8 1
Aspergillic acid Aspergillic acid [ C12 H20 N2 O2, overall=47.58, db=47.58, CAS ID=490-02-8, KEGG ID=C10571, METLIN ID=68394 ] 490-02-8 Aspergillic acid + 224.1517 3.908 47.58 C10571 (247.14, 3031.75)(242.1864, 3139.89) FindByMolecularFeature C12 H20 N2 O2 1
Asperuloside Asperuloside [ C18 H22 O11, overall=64.78, db=64.78, CAS ID=14259-45-1, KEGG ID=C09769, METLIN ID=64053 ] 14259-45-1 Asperuloside - 414.1147 3.037 64.78 C09769 (413.1074, 3699.05)(414.1126, 1217.43)(415.1195, 627.68) FindByMolecularFeature C18 H22 O11 1
Asperuloside -3.071 Asperuloside [ C18 H22 O11, overall=63.93, db=63.93, CAS ID=14259-45-1, KEGG ID=C09769, METLIN ID=64053 ] 14259-45-1 Asperuloside -3.071 - 414.1154 3.071 63.93 C09769 (413.1081, 4602.23)(414.114, 1253.08)(415.1188, 890.69) FindByMolecularFeature C18 H22 O11 1
Aspidoalbine Aspidoalbine [ C24 H32 N2 O5, overall=43.82, db=43.82, CAS ID=2122-25-0, KEGG ID=C09038, METLIN ID=67373 ] 2122-25-0 Aspidoalbine + 428.2279 1.397 43.82 C09038 (429.2366, 2572.76)(430.2381, 1749.67)(446.2596, 2119.15) FindByMolecularFeature C24 H32 N2 O5 1
Aspidoalbine +5.89 Aspidoalbine [ C24 H32 N2 O5, overall=99.38, db=99.38, CAS ID=2122-25-0, KEGG ID=C09038, METLIN ID=67373 ] 2122-25-0 Aspidoalbine +5.89 + 428.2311 5.89 99.38 C09038 (429.2384, 28141.9)(430.2418, 7725.54)(431.2452, 1626.51) FindByMolecularFeature C24 H32 N2 O5 1
Asp-Phe methyl ester Asp-Phe methyl ester [ C14 H18 N2 O5, overall=68.50, db=68.50, CAS ID=22839-47-0, KEGG ID=C11045, METLIN ID=6377, HMP ID=HMDB01894 ] 22839-47-0 Asp-Phe methyl ester + 294.1207 3.25 68.5 C11045 (295.1279, 6939.53)(296.1292, 643.46) FindByMolecularFeature C14 H18 N2 O5 1 HMDB01894
Aspulvinone H -7.604 Aspulvinone H [ C27 H28 O5, overall=54.70, db=54.70, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ] 57744-69-1 Aspulvinone H -7.604 - 492.213 7.604 54.7 C02008 (491.2058, 3572.61)(492.2058, 1290.25) FindByMolecularFeature C27 H28 O5 1
Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside [ C52 H72 O14, overall=62.30, db=62.30, Lipid ID=LMPR01070100, METLIN ID=41358 ] Astaxanthin diglucoside/ Astaxanthin ?-D-diglucoside - 920.4959 5.905 62.3 (919.4886, 2400.96)(920.4927, 974.5)(921.489, 1189.16) FindByMolecularFeature C52 H72 O14 1 LMPR01070100
Atenolol Atenolol [ C14 H22 N2 O3, overall=79.89, db=79.89, CAS ID=29122-68-7, KEGG ID=C06833, METLIN ID=1128, HMP ID=HMDB01924 ] 29122-68-7 Atenolol + 266.1636 1.437 79.89 C06833 (267.1708, 8497.02)(268.1738, 1805.1) FindByMolecularFeature C14 H22 N2 O3 1 HMDB01924
Atenolol +1.623 Atenolol [ C14 H22 N2 O3, overall=84.08, db=84.08, CAS ID=29122-68-7, KEGG ID=C06833, METLIN ID=1128, HMP ID=HMDB01924 ] 29122-68-7 Atenolol +1.623 + 266.1636 1.623 84.08 C06833 (267.1709, 14980.16)(268.1739, 2757.88) FindByMolecularFeature C14 H22 N2 O3 1 HMDB01924
Athamantin Athamantin [ C24 H30 O7, overall=73.74, db=73.74, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin - 430.2011 5.355 73.74 C09123 (429.1938, 5162.99)(430.1966, 1400.04) FindByMolecularFeature C24 H30 O7 1
Athamantin -5.903 Athamantin [ C24 H30 O7, overall=79.40, db=79.40, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin -5.903 - 430.2002 5.903 79.4 C09123 (429.1929, 2860.42)(430.1954, 741.47) FindByMolecularFeature C24 H30 O7 1
Athamantin -6.482 Athamantin [ C24 H30 O7, overall=76.32, db=76.32, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin -6.482 - 448.2113 6.482 76.32 C09123 (447.2028, 882.39)(429.1935, 4321.05)(430.1961, 1117.83) FindByMolecularFeature C24 H30 O7 1
Athamantin -6.482 :1 Athamantin [ C24 H30 O7, overall=65.53, db=65.53, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin -6.482 :1 - 430.2013 6.482 65.53 C09123 (429.194, 4551.54)(430.1977, 1456.02) FindByMolecularFeature C24 H30 O7 1
Athamantin -6.693 Athamantin [ C24 H30 O7, overall=75.31, db=75.31, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin -6.693 - 430.2007 6.693 75.31 C09123 (429.1934, 3783.7)(430.1967, 1069.05) FindByMolecularFeature C24 H30 O7 1
Athamantin -7.003 Athamantin [ C24 H30 O7, overall=66.41, db=66.41, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin -7.003 - 430.201 7.003 66.41 C09123 (429.1937, 3164.9)(430.1988, 653.88) FindByMolecularFeature C24 H30 O7 1
Atraton +1.112 Atraton [ C9 H17 N5 O, overall=50.70, db=50.70, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ] 1610-17-9 Atraton +1.112 + 233.1276 1.112 50.7 C19098 (234.1349, 4813.2)(235.1296, 1345.05) FindByMolecularFeature C9 H17 N5 O 1
Atraton +3.449 Atraton [ C9 H17 N5 O, overall=64.58, db=64.58, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ] 1610-17-9 Atraton +3.449 + 233.1273 3.449 64.58 C19098 (234.1346, 10282.0)(235.1375, 1671.44) FindByMolecularFeature C9 H17 N5 O 1
Atraton +3.636 Atraton [ C9 H17 N5 O, overall=56.86, db=56.86, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ] 1610-17-9 Atraton +3.636 + 251.1375 3.636 56.86 C19098 (234.134, 11031.11)(235.1382, 2212.28)(252.1467, 1544.15) FindByMolecularFeature C9 H17 N5 O 1
Atropaldehyde +3.173 Atropaldehyde [ C9 H8 O, overall=11.10, db=11.10, KEGG ID=C16592, METLIN ID=71249 ] Atropaldehyde +3.173 + 132.0562 3.173 11.1 C16592 (155.0457, 1697.0)(265.119, 2168.94) FindByMolecularFeature C9 H8 O 1
Atropine Atropine [ C17 H23 N O3, overall=58.66, db=58.66, CAS ID=51-55-8, KEGG ID=C01479, METLIN ID=1163 ] 51-55-8 Atropine + 289.1691 5.634 58.66 C01479 (290.1763, 9169.17)(291.1816, 2059.7)(292.1771, 1832.98) FindByMolecularFeature C17 H23 N O3 1
Avenanthramide A Avenanthramide A [ C16 H13 N O5, overall=67.98, db=67.98, CAS ID=108605-70-5, KEGG ID=C08472, METLIN ID=67003 ] 108605-70-5 Avenanthramide A + 299.0809 3.859 67.98 C08472 (300.0882, 7304.8)(301.0907, 1863.48) FindByMolecularFeature C16 H13 N O5 1
Avermectin A1a aglycone Avermectin A1a aglycone [ C35 H50 O8, overall=57.52, db=57.52, CAS ID=, KEGG ID=C11980, METLIN ID=63695 ] Avermectin A1a aglycone + 615.3763 6.678 57.52 C11980 (616.3835, 26325.35)(617.3852, 1350.06) FindByMolecularFeature C35 H50 O8 1
Avermectin A1a aglycone +6.76 Avermectin A1a aglycone [ C35 H50 O8, overall=57.09, db=57.09, CAS ID=, KEGG ID=C11980, METLIN ID=63695 ] Avermectin A1a aglycone +6.76 + 615.3769 6.76 57.09 C11980 (616.3842, 39379.32)(617.3841, 2235.04) FindByMolecularFeature C35 H50 O8 1
Avermectin B1b aglycone Avermectin B1b aglycone [ C33 H46 O8, overall=69.76, db=69.76, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ] Avermectin B1b aglycone - 570.3211 7.262 69.76 C11963 (569.314, 2586.31)(570.3161, 899.05)(551.303, 1466.27) FindByMolecularFeature C33 H46 O8 1
Avermectin B1b aglycone -7.684 Avermectin B1b aglycone [ C33 H46 O8, overall=76.34, db=76.34, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ] Avermectin B1b aglycone -7.684 - 570.3211 7.684 76.34 C11963 (569.3138, 4120.68)(570.3161, 1872.12)(571.3214, 851.28) FindByMolecularFeature C33 H46 O8 1
Avermectin B2a aglycone Avermectin B2a aglycone [ C34 H50 O9, overall=61.43, db=61.43, CAS ID=, KEGG ID=C11971, METLIN ID=63701 ] Avermectin B2a aglycone + 619.3683 6.359 61.43 C11971 (620.3756, 3530.24)(621.377, 1464.44)(622.3882, 4957.84) FindByMolecularFeature C34 H50 O9 1
Axisothiocyanate 3 Axisothiocyanate 3 [ C16 H25 N S, overall=77.55, db=77.55, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ] 59633-81-7 Axisothiocyanate 3 + 285.1511 3.026 77.55 C17007 (286.1584, 20933.59)(287.1608, 4174.1)(288.1542, 2207.81) FindByMolecularFeature C16 H25 N S 1
azaperone azaperone [ C19 H22 F N3 O, overall=44.56, db=44.56, CAS ID=1649-18-9, METLIN ID=3933 ] 1649-18-9 azaperone + 327.1769 1.399 44.56 (350.1649, 2229.78)(328.1858, 1932.02) FindByMolecularFeature C19 H22 F N3 O 1
Azaserine Azaserine [ C5 H7 N3 O4, overall=85.99, db=85.99, CAS ID=115-02-6, KEGG ID=C19194, METLIN ID=72922 ] 115-02-6 Azaserine + 190.07 0.874 85.99 C19194 (191.0773, 56819.76)(192.0805, 4463.29) FindByMolecularFeature C5 H7 N3 O4 1
Aziridyl benzoquinone Aziridyl benzoquinone [ C16 H22 N2 O6, overall=52.80, db=52.80, CAS ID=800-24-8, KEGG ID=C19333, METLIN ID=73040 ] 800-24-8 Aziridyl benzoquinone + 338.1492 4.054 52.8 C19333 (339.1565, 5292.54)(340.1539, 1907.12) FindByMolecularFeature C16 H22 N2 O6 1
Azithromycin Azithromycin [ C38 H72 N2 O12, overall=62.01, db=62.01, Lipid ID=LMPK04000013, KEGG ID=C06838, METLIN ID=40976 ] Azithromycin - 794.5126 6.144 62.01 C06838 (793.5053, 4650.36)(794.5076, 2191.23) FindByMolecularFeature C38 H72 N2 O12 1 LMPK04000013
B-(4-Fluorobenzoyl)propionic acid B-(4-Fluorobenzoyl)propionic acid [ C10 H9 F O3, overall=70.31, db=70.31, CAS ID=366-77-8, METLIN ID=1287 ] 366-77-8 B-(4-Fluorobenzoyl)propionic acid + 196.054 3.829 70.31 (197.0612, 13473.07)(198.0677, 2110.61) FindByMolecularFeature C10 H9 F O3 1
bacteriohopanetetrol cyclitol bacteriohopanetetrol cyclitol [ C41 H73 N O8, overall=40.45, db=40.45, Lipid ID=LMPR04000018, METLIN ID=53878 ] bacteriohopanetetrol cyclitol - 767.5541 0.882 40.45 (766.5469, 3072.17)(767.5474, 903.27)(768.5417, 1493.33) FindByMolecularFeature C41 H73 N O8 1 LMPR04000018
Baptifoline +3.295 Baptifoline [ C15 H20 N2 O2, overall=64.10, db=64.10, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline +3.295 + 282.1312 3.295 64.1 C10755 (283.1385, 8852.35)(284.1522, 2053.23) FindByMolecularFeature C15 H20 N2 O2 1
Barbatoflavan Barbatoflavan [ C24 H28 O13, overall=70.51, db=70.51, Lipid ID=LMPK12020150, METLIN ID=47366 ] Barbatoflavan - 570.1564 7.796 70.51 (569.1491, 3010.14)(570.1532, 880.15)(571.1549, 642.06) FindByMolecularFeature C24 H28 O13 1 LMPK12020150
BAY-60-7550 BAY-60-7550 [ C27 H32 N4 O4, overall=62.54, db=62.54, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 - 522.2486 9.237 62.54 (521.2413, 2744.09)(522.2445, 1316.45) FindByMolecularFeature C27 H32 N4 O4 1
BAY-60-7550 +6.789 BAY-60-7550 [ C27 H32 N4 O4, overall=75.25, db=75.25, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 +6.789 + 476.2411 6.789 75.25 (499.2304, 4806.25)(500.2342, 1779.6)(477.2484, 2402.18)(494.2749, 9678.03)(495.2791, 3290.38) FindByMolecularFeature C27 H32 N4 O4 1
b-D-Glucopyranosiduronic acid b-D-Glucopyranosiduronic acid [ C15 H21 N O8, overall=50.81, db=50.81, CAS ID=33150-82-2, METLIN ID=2024 ] 33150-82-2 b-D-Glucopyranosiduronic acid + 343.1253 3.606 50.81 (344.1326, 3145.28)(345.1405, 1373.53) FindByMolecularFeature C15 H21 N O8 1
b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl [ C20 H24 O8, overall=46.53, db=46.53, CAS ID=680202-66-8, METLIN ID=1375 ] 680202-66-8 b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl + 392.1459 6.464 46.53 (415.1357, 4189.78)(410.178, 2122.8) FindByMolecularFeature C20 H24 O8 1
b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl +4.166 b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl [ C20 H24 O8, overall=60.75, db=60.75, CAS ID=680202-66-8, METLIN ID=1375 ] 680202-66-8 b-D-Glucopyranosiduronic acid, 3-(6-hydroxy-2-naphthalenyl)-1-methylpropyl +4.166 + 392.1474 4.166 60.75 (393.1547, 4000.91)(394.1577, 1715.33) FindByMolecularFeature C20 H24 O8 1
b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=99.22, db=99.22, CAS ID=91488-19-6, METLIN ID=1377 ] 91488-19-6 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl + 407.1583 6.468 99.22 (408.1655, 53085.27)(409.1687, 11685.62)(410.1731, 2402.91) FindByMolecularFeature C20 H22 O8 1
b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +5.725 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=80.86, db=80.86, CAS ID=91488-19-6, METLIN ID=1377 ] 91488-19-6 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +5.725 + 412.1137 5.725 80.86 (413.121, 8091.84)(414.1245, 2005.19) FindByMolecularFeature C20 H22 O8 1
Bellendine Bellendine [ C12 H15 N O2, overall=44.64, db=44.64, CAS ID=32152-73-1, KEGG ID=C10846, METLIN ID=68626 ] 32152-73-1 Bellendine + 205.1096 1.399 44.64 C10846 (228.0987, 5421.01)(223.1438, 2147.04) FindByMolecularFeature C12 H15 N O2 1
Benexate Benexate [ C23 H27 N3 O4, overall=73.66, db=73.66, CAS ID=78718-25-9, KEGG ID=C13182, METLIN ID=69549 ] 78718-25-9 Benexate - 455.2038 4.943 73.66 C13182 (454.1965, 6255.06)(455.1996, 1643.61) FindByMolecularFeature C23 H27 N3 O4 1
Benfotiamine Benfotiamine [ C19 H23 N4 O6 P S, overall=70.54, db=70.54, CAS ID=22457-89-2, METLIN ID=44331 ] 22457-89-2 Benfotiamine + 466.1087 1.643 70.54 (467.116, 8582.68)(468.1181, 1966.82) FindByMolecularFeature C19 H23 N4 O6 P S 1
Benorilate Benorilate [ C17 H15 N O5, overall=33.01, db=33.01, CAS ID=5003-48-5, METLIN ID=1261 ] 5003-48-5 Benorilate - 359.1018 1.387 33.01 (358.0945, 2599.32)(359.0868, 1362.02) FindByMolecularFeature C17 H15 N O5 1
Benthiavalicarb isopropyl Benthiavalicarb isopropyl [ C18 H24 F N3 O3 S, overall=58.81, db=58.81, CAS ID=177406-68-7, KEGG ID=C18415, METLIN ID=72223 ] 177406-68-7 Benthiavalicarb isopropyl + 398.1792 3.437 58.81 C18415 (399.1864, 3177.17)(400.1884, 1760.1) FindByMolecularFeature C18 H24 F N3 O3 S 1
Benthiavalicarb isopropyl -6.453 Benthiavalicarb isopropyl [ C18 H24 F N3 O3 S, overall=62.12, db=62.12, CAS ID=177406-68-7, KEGG ID=C18415, METLIN ID=72223 ] 177406-68-7 Benthiavalicarb isopropyl -6.453 - 381.1524 6.453 62.12 C18415 (380.1451, 2707.78)(381.1484, 974.33) FindByMolecularFeature C18 H24 F N3 O3 S 1
Benzal chloride -0.937 Benzal chloride [ C7 H6 Cl2, overall=56.65, db=56.65, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ] 98-87-3 Benzal chloride -0.937 - 159.9854 0.937 56.65 C19165 (158.9781, 2706.43)(159.9808, 713.28) FindByMolecularFeature C7 H6 Cl2 1
Benzaldehyde +2.875 Benzaldehyde [ C7 H6 O, overall=77.25, db=77.25, CAS ID=100-52-7, KEGG ID=C00261, METLIN ID=58358, HMP ID=HMDB06115 ] 100-52-7 Benzaldehyde +2.875 + 106.0417 2.875 77.25 C00261 (107.049, 8538.11)(108.0523, 1188.25) FindByMolecularFeature C7 H6 O 1 HMDB06115
Benzo[a]pyrene-trans-11,12-dihydrodiol Benzo[a]pyrene-trans-11,12-dihydrodiol [ C20 H14 O2, overall=78.39, db=78.39, CAS ID=60657-27-4, KEGG ID=C18285, METLIN ID=72129 ] 60657-27-4 Benzo[a]pyrene-trans-11,12-dihydrodiol + 286.0993 3.781 78.39 C18285 (287.1066, 64384.54)(288.1096, 9873.75) FindByMolecularFeature C20 H14 O2 1
Benzo[ghi]perylene Benzo[ghi]perylene [ C22 H12, overall=79.14, db=79.14, CAS ID=191-24-2, KEGG ID=C14318, METLIN ID=69963 ] 191-24-2 Benzo[ghi]perylene - 276.0947 1.076 79.14 C14318 (275.0875, 4437.97)(276.0885, 1089.51) FindByMolecularFeature C22 H12 1
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +1.075 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=40.01, db=40.01, KEGG ID=C04561, METLIN ID=66209 ] Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate +1.075 + 208.1089 1.075 40.01 C04561 (231.0988, 1539.13)(209.1159, 3708.45) FindByMolecularFeature C12 H16 O3 1
Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=47.25, db=47.25, KEGG ID=C04562, METLIN ID=66210 ] Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate + 208.1104 5.533 47.25 C04562 (191.1074, 3938.13)(209.1175, 9833.91) FindByMolecularFeature C12 H16 O3 1
Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate +5.625 Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=85.45, db=85.45, KEGG ID=C04562, METLIN ID=66210 ] Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate +5.625 + 208.1097 5.625 85.45 C04562 (209.1169, 8312.98)(210.1206, 916.56) FindByMolecularFeature C12 H16 O3 1
Benzyl benzoate +3.942 Benzyl benzoate [ C14 H12 O2, overall=47.51, db=47.51, CAS ID=120-51-4, KEGG ID=C12537, METLIN ID=1295 ] 120-51-4 Benzyl benzoate +3.942 + 212.0836 3.942 47.51 C12537 (230.1174, 5774.69)(442.2009, 2584.8) FindByMolecularFeature C14 H12 O2 1
Benzyl chloride Benzyl chloride [ C7 H7 Cl, overall=38.22, db=38.22, CAS ID=100-44-7, KEGG ID=C19167, METLIN ID=72902 ] 100-44-7 Benzyl chloride + 143.0522 3.238 38.22 C19167 (144.0595, 17649.56)(145.0614, 1322.85) FindByMolecularFeature C7 H7 Cl 1
Benzyloxyphenylisoserine Methylester Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=83.19, db=83.19, CAS ID=32981-85-4, METLIN ID=73564 ] 32981-85-4 Benzyloxyphenylisoserine Methylester + 299.1163 4.741 83.19 (300.1236, 13070.31)(301.1265, 2791.1) FindByMolecularFeature C17 H17 N O4 1
Benzylsuccinate +4.096 Benzylsuccinate [ C11 H12 O4, overall=55.49, db=55.49, KEGG ID=C09816, METLIN ID=67953 ] Benzylsuccinate +4.096 + 208.0744 4.096 55.49 C09816 (209.0817, 4734.02)(210.0837, 2000.71) FindByMolecularFeature C11 H12 O4 1
Bestatin +6.22 Bestatin [ C16 H24 N2 O4, overall=64.61, db=64.61, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +6.22 + 308.1746 6.22 64.61 C00732 (309.1819, 6631.07)(310.1846, 1567.45)(311.1781, 1223.9) FindByMolecularFeature C16 H24 N2 O4 1
Bestatin -3.78 Bestatin [ C16 H24 N2 O4, overall=71.63, db=71.63, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin -3.78 - 308.1722 3.78 71.63 C00732 (307.165, 3300.47)(308.1696, 816.89) FindByMolecularFeature C16 H24 N2 O4 1
Bestatin -5.817 Bestatin [ C16 H24 N2 O4, overall=56.12, db=56.12, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin -5.817 - 308.1723 5.817 56.12 C00732 (307.165, 2386.51)(308.1689, 927.37) FindByMolecularFeature C16 H24 N2 O4 1
Bestatin -6.053 Bestatin [ C16 H24 N2 O4, overall=62.28, db=62.28, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin -6.053 - 308.1728 6.053 62.28 C00732 (307.1655, 2653.98)(308.1677, 820.38) FindByMolecularFeature C16 H24 N2 O4 1
beta-Eucaine beta-Eucaine [ C15 H21 N O2, overall=67.30, db=67.30, CAS ID=500-34-5, KEGG ID=C14167, METLIN ID=69846 ] 500-34-5 beta-Eucaine - 293.1617 5.619 67.3 C14167 (292.1545, 4441.83)(293.1582, 1258.99) FindByMolecularFeature C15 H21 N O2 1
Betaine aldehyde +0.841 Betaine aldehyde [ C5 H12 N O, overall=83.15, db=83.15, CAS ID=7418-61-3, KEGG ID=C00576, METLIN ID=278, HMP ID=HMDB01252 ] 7418-61-3 Betaine aldehyde +0.841 + 84.0576 0.841 83.15 C00576 (85.065, 1818.49)(102.0914, 30170.09)(103.095, 734.77) FindByMolecularFeature C5 H12 N O 1 HMDB01252
Betaine aldehyde +4.299 Betaine aldehyde [ C5 H12 N O, overall=47.61, db=47.61, CAS ID=7418-61-3, KEGG ID=C00576, METLIN ID=278, HMP ID=HMDB01252 ] 7418-61-3 Betaine aldehyde +4.299 + 84.0575 4.299 47.61 C00576 (85.0648, 1542.14)(102.0913, 1750.23) FindByMolecularFeature C5 H12 N O 1 HMDB01252
beta-Zearalanol beta-Zearalanol [ C18 H26 O5, overall=40.16, db=40.16, CAS ID=42422-68-4, KEGG ID=C14753, METLIN ID=70307 ] 42422-68-4 beta-Zearalanol + 339.2051 6.843 40.16 C14753 (340.2124, 5986.48)(341.2055, 2206.92) FindByMolecularFeature C18 H26 O5 1
Bethanechol +0.871 Bethanechol [ C7 H17 N2 O2, overall=46.95, db=46.95, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ] 674-38-4 Bethanechol +0.871 + 143.0949 0.871 46.95 C06850 (144.1018, 1509.23)(161.1288, 12775.69) FindByMolecularFeature C7 H17 N2 O2 1
b-Glucose +0.999 b-Glucose [ C6 H12 O6, overall=84.83, db=84.83, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ] 492-61-5 b-Glucose +0.999 + 202.0458 0.999 84.83 C00221 (203.0531, 29792.31)(204.0564, 2548.6) FindByMolecularFeature C6 H12 O6 1 HMDB00516
Bifemelane M1 Bifemelane M1 [ C18 H23 N O2, overall=43.87, db=43.87, CAS ID=101686-63-9, METLIN ID=1333 ] 101686-63-9 Bifemelane M1 + 285.1697 4.033 43.87 (308.1596, 1757.75)(286.1767, 5885.47)(287.1864, 2188.42) FindByMolecularFeature C18 H23 N O2 1
Bifemelane M1 +4.534 Bifemelane M1 [ C18 H23 N O2, overall=40.92, db=40.92, CAS ID=101686-63-9, METLIN ID=1333 ] 101686-63-9 Bifemelane M1 +4.534 + 285.1703 4.534 40.92 (308.1607, 3845.42)(286.1764, 3588.31) FindByMolecularFeature C18 H23 N O2 1
BILA 2185BS BILA 2185BS [ C35 H46 N4 O4 S, overall=45.88, db=45.88, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ] 154612-58-5 BILA 2185BS + 618.3228 9.086 45.88 C15657 (641.3113, 1059.96)(619.3302, 2435.73) FindByMolecularFeature C35 H46 N4 O4 S 1
BILA 2185BS +6.406 BILA 2185BS [ C35 H46 N4 O4 S, overall=47.59, db=47.59, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ] 154612-58-5 BILA 2185BS +6.406 + 618.3198 6.406 47.59 C15657 (619.3271, 8347.41)(620.3325, 3035.11) FindByMolecularFeature C35 H46 N4 O4 S 1
BILA 2185BS +7.838 BILA 2185BS [ C35 H46 N4 O4 S, overall=40.73, db=40.73, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ] 154612-58-5 BILA 2185BS +7.838 + 640.3105 7.838 40.73 C15657 (641.3178, 7463.39)(642.319, 1934.1) FindByMolecularFeature C35 H46 N4 O4 S 1
Binapacryl Binapacryl [ C15 H18 N2 O6, overall=46.92, db=46.92, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl + 322.1175 4.3 46.92 C19022 (345.1091, 2041.76)(323.1233, 3369.03) FindByMolecularFeature C15 H18 N2 O6 1
Binapacryl +3.242 Binapacryl [ C15 H18 N2 O6, overall=42.08, db=42.08, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl +3.242 + 322.1176 3.242 42.08 C19022 (323.1251, 4161.62)(340.1507, 1093.35) FindByMolecularFeature C15 H18 N2 O6 1
Binapacryl +3.411 Binapacryl [ C15 H18 N2 O6, overall=75.52, db=75.52, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl +3.411 + 322.1156 3.411 75.52 C19022 (323.1229, 14580.76)(324.1315, 2216.43) FindByMolecularFeature C15 H18 N2 O6 1
Binapacryl +6.926 Binapacryl [ C15 H18 N2 O6, overall=47.43, db=47.43, CAS ID=485-31-4, KEGG ID=C19022, METLIN ID=72773 ] 485-31-4 Binapacryl +6.926 + 322.1165 6.926 47.43 C19022 (667.2214, 2303.04)(323.124, 2926.85) FindByMolecularFeature C15 H18 N2 O6 1
Biopterin +0.926 Biopterin [ C9 H11 N5 O3, overall=46.41, db=46.41, CAS ID=22150-76-1, KEGG ID=C06313, METLIN ID=247, HMP ID=HMDB00468 ] 22150-76-1 Biopterin +0.926 + 237.0869 0.926 46.41 C06313 (220.084, 1904.13)(238.094, 2738.76) FindByMolecularFeature C9 H11 N5 O3 1 HMDB00468
Bioresmethrin +4.52 Bioresmethrin [ C22 H26 O3, overall=88.06, db=88.06, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ] 28434-01-7 Bioresmethrin +4.52 + 360.1688 4.52 88.06 C16810 (361.1761, 30858.43)(362.1794, 8225.42)(363.18, 2245.3) FindByMolecularFeature C22 H26 O3 1
Biotin-X-NHS Biotin-X-NHS [ C20 H30 N4 O6 S, overall=65.67, db=65.67, CAS ID=72040-63-2, METLIN ID=64814 ] 72040-63-2 Biotin-X-NHS + 454.1895 3.871 65.67 (455.1967, 9719.45)(456.1995, 3045.93) FindByMolecularFeature C20 H30 N4 O6 S 1
Biperiden Biperiden [ C21 H29 N O, overall=62.91, db=62.91, CAS ID=514-65-8, KEGG ID=C07941, METLIN ID=1342 ] 514-65-8 Biperiden + 333.2066 7.42 62.91 C07941 (334.2139, 5387.22)(335.2189, 2022.8) FindByMolecularFeature C21 H29 N O 1
Bis(2-chloroethyl)ether Bis(2-chloroethyl)ether [ C4 H8 Cl2 O, overall=54.25, db=54.25, CAS ID=111-44-4, KEGG ID=C14688, METLIN ID=70262 ] 111-44-4 Bis(2-chloroethyl)ether - 202.0173 1.757 54.25 C14688 (201.01, 21768.35)(202.0127, 2301.25) FindByMolecularFeature C4 H8 Cl2 O 1
bis(4-fluorophenyl)-Methanone bis(4-fluorophenyl)-Methanone [ C13 H8 F2 O, overall=67.54, db=67.54, CAS ID=345-92-6, METLIN ID=2735 ] 345-92-6 bis(4-fluorophenyl)-Methanone + 235.0805 3.939 67.54 (236.0878, 7910.62)(237.0897, 1904.77) FindByMolecularFeature C13 H8 F2 O 1
Bis(4-hydroxyphenyl)methanol Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=43.47, db=43.47, KEGG ID=C18215, METLIN ID=72075 ] Bis(4-hydroxyphenyl)methanol + 216.0772 0.97 43.47 C18215 (217.083, 1506.84)(234.1115, 2628.24) FindByMolecularFeature C13 H12 O3 1
Bis(4-hydroxyphenyl)methanol -6.593 Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=70.86, db=70.86, KEGG ID=C18215, METLIN ID=72075 ] Bis(4-hydroxyphenyl)methanol -6.593 - 262.0835 6.593 70.86 C18215 (261.0762, 3755.8)(262.0794, 901.91) FindByMolecularFeature C13 H12 O3 1
Bisacodyl diphenol Bisacodyl diphenol [ C18 H15 N O2, overall=98.09, db=98.09, CAS ID=603-41-8, METLIN ID=1349 ] 603-41-8 Bisacodyl diphenol + 277.1109 5.783 98.09 (278.1182, 134645.27)(279.1216, 27085.89)(280.1254, 3650.7) FindByMolecularFeature C18 H15 N O2 1
Bisdesethylchloroquine Bisdesethylchloroquine [ C14 H18 Cl N3, overall=31.29, db=31.29, CAS ID=4298-14-0, METLIN ID=3187 ] 4298-14-0 Bisdesethylchloroquine + 263.1171 1.401 31.29 (264.1252, 4321.29)(281.1505, 5484.17) FindByMolecularFeature C14 H18 Cl N3 1
Bisdesethylchloroquine +6.413 Bisdesethylchloroquine [ C14 H18 Cl N3, overall=34.02, db=34.02, CAS ID=4298-14-0, METLIN ID=3187 ] 4298-14-0 Bisdesethylchloroquine +6.413 + 298.1583 6.413 34.02 (281.1551, 5386.87)(282.1651, 1661.81)(283.1491, 1456.2)(299.1656, 4552.64) FindByMolecularFeature C14 H18 Cl N3 1
Bisindolylmaleimide I Bisindolylmaleimide I [ C25 H24 N4 O2, overall=69.39, db=69.39, CAS ID=133052-90-1, KEGG ID=C11238, METLIN ID=45523 ] 133052-90-1 Bisindolylmaleimide I - 412.1907 7.441 69.39 C11238 (411.1834, 2699.01)(412.1852, 1037.95) FindByMolecularFeature C25 H24 N4 O2 1
Bisphenol A bis(chloroformate) -5.381 Bisphenol A bis(chloroformate) [ C17 H14 Cl2 O4, overall=67.72, db=67.72, CAS ID=2024-88-6, KEGG ID=C14346, METLIN ID=69982 ] 2024-88-6 Bisphenol A bis(chloroformate) -5.381 - 412.0499 5.381 67.72 C14346 (411.0426, 3967.07)(412.047, 726.46)(413.0401, 2179.1) FindByMolecularFeature C17 H14 Cl2 O4 1
Bisphenol A dimethacrylate Bisphenol A dimethacrylate [ C23 H24 O4, overall=79.26, db=79.26, CAS ID=3253-39-2, KEGG ID=C14345, METLIN ID=69981 ] 3253-39-2 Bisphenol A dimethacrylate + 364.1667 4.821 79.26 C14345 (387.1556, 6339.07)(388.1603, 1687.86)(365.1745, 5567.09)(366.1794, 1351.95) FindByMolecularFeature C23 H24 O4 1
Bleekerine Bleekerine [ C23 H25 N2 O5, overall=46.00, db=46.00, CAS ID=41758-43-4, KEGG ID=C09046, METLIN ID=67381 ] 41758-43-4 Bleekerine + 386.1858 10.029 46 C09046 (409.175, 10552.95)(404.2196, 3104.06) FindByMolecularFeature C23 H25 N2 O5 1
Bluensidine Bluensidine [ C8 H16 N4 O6, overall=35.78, db=35.78, KEGG ID=C17967, METLIN ID=71963 ] Bluensidine + 264.1038 1.571 35.78 C17967 (287.0909, 1498.54)(265.1124, 2319.3) FindByMolecularFeature C8 H16 N4 O6 1
BM 567 BM 567 [ C18 H28 N4 O5 S, overall=47.58, db=47.58, CAS ID=284464-77-3, METLIN ID=45387 ] 284464-77-3 BM 567 + 206.0896 4.413 47.58 (207.0985, 1732.12)(413.1852, 2781.28) FindByMolecularFeature C18 H28 N4 O5 S 1
BMPN-benzoic acid glucuronide BMPN-benzoic acid glucuronide [ C21 H24 N2 O8, overall=72.66, db=72.66, CAS ID=, METLIN ID=682 ] BMPN-benzoic acid glucuronide + 432.1532 4.07 72.66 (433.1605, 18592.31)(434.1624, 5728.64) FindByMolecularFeature C21 H24 N2 O8 1
Boc-Asn Boc-Asn [ C9 H16 N2 O5, overall=44.73, db=44.73, CAS ID=7536-55-2, KEGG ID=C01410, METLIN ID=65591 ] 7536-55-2 Boc-Asn - 232.1051 0.996 44.73 C01410 (231.0977, 1521.95)(277.1033, 3489.26) FindByMolecularFeature C9 H16 N2 O5 1
Boc-Phe(NMe)-Gly-OMe +1.395 Boc-Phe(NMe)-Gly-OMe [ C18 H26 N2 O5, overall=47.36, db=47.36, METLIN ID=65476 ] Boc-Phe(NMe)-Gly-OMe +1.395 + 372.1672 1.395 47.36 (355.1676, 2513.68)(373.1731, 3671.23) FindByMolecularFeature C18 H26 N2 O5 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.22 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=70.15, db=70.15, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.22 + 608.3203 6.22 70.15 (609.3276, 3688.54)(610.3322, 1547.25) FindByMolecularFeature C33 H44 N4 O7 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.554 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=74.69, db=74.69, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +6.554 + 608.3206 6.554 74.69 (609.3279, 6412.5)(610.332, 2230.67) FindByMolecularFeature C33 H44 N4 O7 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.169 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=69.83, db=69.83, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.169 + 608.3191 7.169 69.83 (609.3264, 3359.77)(610.3316, 1217.85) FindByMolecularFeature C33 H44 N4 O7 1
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.947 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=60.71, db=60.71, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +7.947 + 608.3197 7.947 60.71 (631.3085, 1268.54)(609.327, 5353.18)(610.3294, 2699.38) FindByMolecularFeature C33 H44 N4 O7 1
Boc-Pro-DVal(NMe)-Val-OMe Boc-Pro-DVal(NMe)-Val-OMe [ C22 H39 N3 O6, overall=72.77, db=72.77, METLIN ID=65474 ] Boc-Pro-DVal(NMe)-Val-OMe + 458.3089 4.114 72.77 (459.3162, 9160.97)(460.3202, 2836.91) FindByMolecularFeature C22 H39 N3 O6 1
Boc-Pro-Phe(NMe)-Gly-OMe Boc-Pro-Phe(NMe)-Gly-OMe [ C23 H33 N3 O6, overall=35.75, db=35.75, METLIN ID=65473 ] Boc-Pro-Phe(NMe)-Gly-OMe + 447.2336 3.427 35.75 (470.2259, 1386.62)(448.2395, 3672.47)(449.2409, 1263.32) FindByMolecularFeature C23 H33 N3 O6 1
B-Octylglucoside B-Octylglucoside [ C14 H28 O6, overall=76.07, db=76.07, CAS ID=29836-26-8, METLIN ID=24055 ] 29836-26-8 B-Octylglucoside + 292.1881 3.859 76.07 (293.1954, 6124.29)(294.199, 1361.8) FindByMolecularFeature C14 H28 O6 1
BQ 123 +9.26 BQ 123 [ C31 H42 N6 O7, overall=55.55, db=55.55, CAS ID=136553-81-6, KEGG ID=C11587, METLIN ID=69112 ] 136553-81-6 BQ 123 +9.26 + 632.2926 9.26 55.55 C11587 (633.2998, 6536.19)(634.3041, 2267.79)(635.3147, 3319.88)(636.3154, 498.17) FindByMolecularFeature C31 H42 N6 O7 1
Brevetoxin C Brevetoxin C [ C49 H69 Cl O14, overall=43.10, db=43.10, CAS ID=82983-92-4, KEGG ID=C20015, METLIN ID=73500 ] 82983-92-4 Brevetoxin C - 962.4487 7.789 43.1 C20015 (961.4415, 6371.63)(962.4447, 3319.25)(963.447, 1650.19) FindByMolecularFeature C49 H69 Cl O14 1
Bromotheophylline Bromotheophylline [ C7 H7 Br N4 O2, overall=52.10, db=52.10, CAS ID=, METLIN ID=43296 ] Bromotheophylline - 303.9793 4.41 52.1 (302.972, 3923.14)(303.9741, 941.16)(304.9676, 2011.69) FindByMolecularFeature C7 H7 Br N4 O2 1
Brosimacutin B Brosimacutin B [ C20 H22 O6, overall=74.56, db=74.56, Lipid ID=LMPK12140043, METLIN ID=52533 ] Brosimacutin B + 375.1684 4.46 74.56 (376.1757, 9346.83)(377.1781, 2748.74) FindByMolecularFeature C20 H22 O6 1 LMPK12140043
Bruceantin -7.634 Bruceantin [ C28 H36 O11, overall=58.55, db=58.55, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ] 41451-75-6 Bruceantin -7.634 - 594.2335 7.634 58.55 C08749 (593.2262, 2474.97)(594.227, 1064.9) FindByMolecularFeature C28 H36 O11 1
Brugine +0.972 Brugine [ C12 H19 N O2 S2, overall=47.58, db=47.58, CAS ID=14912-30-2, KEGG ID=C10849, METLIN ID=68628 ] 14912-30-2 Brugine +0.972 + 128.0285 0.972 47.58 C10849 (146.061, 1504.08)(274.0931, 1671.03) FindByMolecularFeature C12 H19 N O2 S2 1
Brunfelsamidine Brunfelsamidine [ C5 H7 N3, overall=84.73, db=84.73, CAS ID=97744-98-4, KEGG ID=C10133, METLIN ID=68140 ] 97744-98-4 Brunfelsamidine + 109.0642 0.906 84.73 C10133 (110.0715, 16787.21)(111.0742, 1557.29) FindByMolecularFeature C5 H7 N3 1
Brunfelsamidine +3.936 Brunfelsamidine [ C5 H7 N3, overall=40.21, db=40.21, CAS ID=97744-98-4, KEGG ID=C10133, METLIN ID=68140 ] 97744-98-4 Brunfelsamidine +3.936 + 92.0364 3.936 40.21 C10133 (110.0702, 6501.68)(202.1075, 1447.57) FindByMolecularFeature C5 H7 N3 1
Bryophyllin A Bryophyllin A [ C26 H32 O8, overall=46.37, db=46.37, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ] 105608-32-0 Bryophyllin A + 472.2108 6.285 46.37 C08852 (495.2004, 1940.91)(490.2443, 2450.49) FindByMolecularFeature C26 H32 O8 1
Bryophyllin A +7.684 Bryophyllin A [ C26 H32 O8, overall=78.26, db=78.26, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ] 105608-32-0 Bryophyllin A +7.684 + 472.2092 7.684 78.26 C08852 (495.1986, 4057.23)(473.2164, 9750.67)(474.2213, 2549.33) FindByMolecularFeature C26 H32 O8 1
Bryophyllin A -7.558 Bryophyllin A [ C26 H32 O8, overall=63.97, db=63.97, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ] 105608-32-0 Bryophyllin A -7.558 - 472.2094 7.558 63.97 C08852 (471.2021, 2302.36)(472.2022, 814.67) FindByMolecularFeature C26 H32 O8 1
Bryostatin 1 Bryostatin 1 [ C47 H68 O17, overall=57.66, db=57.66, CAS ID=83314-01-6, KEGG ID=C05149, METLIN ID=66296 ] 83314-01-6 Bryostatin 1 - 964.4654 7.462 57.66 C05149 (963.4582, 2073.15)(964.4607, 1335.36) FindByMolecularFeature C47 H68 O17 1
Buclizine Buclizine [ C28 H33 Cl N2, overall=25.88, db=25.88, CAS ID=82-95-1, KEGG ID=C07777, METLIN ID=66738 ] 82-95-1 Buclizine + 432.2364 8.217 25.88 C07777 (455.2259, 6593.9)(450.2694, 2203.19) FindByMolecularFeature C28 H33 Cl N2 1
Bufotalin Bufotalin [ C26 H36 O6, overall=98.39, db=98.39, CAS ID=471-95-4, KEGG ID=C16923, METLIN ID=71435 ] 471-95-4 Bufotalin + 444.2512 6.795 98.39 C16923 (427.2487, 5197.36)(428.2513, 1733.37)(445.2584, 47347.28)(446.2617, 14862.38)(447.2656, 2996.89) FindByMolecularFeature C26 H36 O6 1
Bupirimate Bupirimate [ C13 H24 N4 O3 S, overall=27.57, db=27.57, CAS ID=41483-43-6, KEGG ID=C18776, METLIN ID=72546 ] 41483-43-6 Bupirimate + 316.1557 1.393 27.57 C18776 (339.1473, 1983.45)(317.1614, 2587.15) FindByMolecularFeature C13 H24 N4 O3 S 1
butalbital +1.122 butalbital [ C11 H16 N2 O3, overall=46.18, db=46.18, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +1.122 + 224.1169 1.122 46.18 (225.1242, 7965.16)(226.121, 3197.85) FindByMolecularFeature C11 H16 N2 O3 1
butalbital +1.311 butalbital [ C11 H16 N2 O3, overall=76.21, db=76.21, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +1.311 + 241.1432 1.311 76.21 (242.1505, 11395.16)(243.152, 2150.89) FindByMolecularFeature C11 H16 N2 O3 1
butalbital +3.874 butalbital [ C11 H16 N2 O3, overall=84.15, db=84.15, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +3.874 + 241.1432 3.874 84.15 (242.1505, 36808.6)(243.154, 5372.6) FindByMolecularFeature C11 H16 N2 O3 1
Buthionine sulfoximine Buthionine sulfoximine [ C8 H18 N2 O3 S, overall=42.54, db=42.54, CAS ID=5072-26-4, KEGG ID=C04543, METLIN ID=66203 ] 5072-26-4 Buthionine sulfoximine + 100.0601 1.398 42.54 C04543 (123.048, 2132.78)(223.11, 6972.44) FindByMolecularFeature C8 H18 N2 O3 S 1
butoconazole butoconazole [ C19 H17 Cl3 N2 S, overall=35.98, db=35.98, CAS ID=, KEGG ID=C08065, METLIN ID=3943 ] butoconazole - 410.0203 1.699 35.98 C08065 (409.0128, 2284.87)(455.0194, 794.6) FindByMolecularFeature C19 H17 Cl3 N2 S 1
Butonate Butonate [ C8 H14 Cl3 O5 P, overall=53.10, db=53.10, CAS ID=126-22-7, KEGG ID=C18967, METLIN ID=72726 ] 126-22-7 Butonate + 325.9624 0.837 53.1 C18967 (326.9696, 3384.85)(327.9722, 1479.0)(328.9659, 1991.52) FindByMolecularFeature C8 H14 Cl3 O5 P 1
Butopyronoxyl Butopyronoxyl [ C12 H18 O4, overall=78.77, db=78.77, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl + 226.121 4.546 78.77 C19142 (227.1283, 18936.16)(228.131, 3488.08)(244.1547, 5128.16) FindByMolecularFeature C12 H18 O4 1
Butopyronoxyl +10.215 Butopyronoxyl [ C12 H18 O4, overall=46.86, db=46.86, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +10.215 + 226.121 10.215 46.86 C19142 (227.1282, 2881.39)(244.1551, 1410.19) FindByMolecularFeature C12 H18 O4 1
Butopyronoxyl +5.26 Butopyronoxyl [ C12 H18 O4, overall=81.22, db=81.22, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +5.26 + 226.1216 5.26 81.22 C19142 (249.1109, 14086.55)(250.1144, 1820.12)(244.1544, 2042.42) FindByMolecularFeature C12 H18 O4 1
Butopyronoxyl +7.471 Butopyronoxyl [ C12 H18 O4, overall=47.41, db=47.41, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +7.471 + 226.122 7.471 47.41 C19142 (249.1121, 1393.92)(227.128, 1877.21) FindByMolecularFeature C12 H18 O4 1
Butopyronoxyl -5.237 Butopyronoxyl [ C12 H18 O4, overall=81.80, db=81.80, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl -5.237 - 226.12 5.237 81.8 C19142 (225.1127, 6458.89)(226.1158, 1086.71) FindByMolecularFeature C12 H18 O4 1
Butralin +3.752 Butralin [ C14 H21 N3 O4, overall=46.22, db=46.22, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin +3.752 + 295.1516 3.752 46.22 C18582 (318.1386, 1644.26)(313.1864, 3405.97) FindByMolecularFeature C14 H21 N3 O4 1
Butralin +3.902 Butralin [ C14 H21 N3 O4, overall=65.30, db=65.30, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin +3.902 + 312.1802 3.902 65.3 C18582 (313.1875, 41039.38)(314.1875, 11664.09)(315.1837, 2863.32) FindByMolecularFeature C14 H21 N3 O4 1
Butralin +4.489 Butralin [ C14 H21 N3 O4, overall=30.57, db=30.57, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin +4.489 + 295.1506 4.489 30.57 C18582 (318.1384, 1750.72)(313.1846, 7041.22) FindByMolecularFeature C14 H21 N3 O4 1
Byakangelicin +3.519 Byakangelicin [ C17 H18 O7, overall=43.46, db=43.46, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ] 482-25-7 Byakangelicin +3.519 + 167.0529 3.519 43.46 C09141 (168.0593, 1486.62)(335.1137, 3759.21) FindByMolecularFeature C17 H18 O7 1
Byakangelicin -5.608 Byakangelicin [ C17 H18 O7, overall=73.83, db=73.83, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ] 482-25-7 Byakangelicin -5.608 - 334.1043 5.608 73.83 C09141 (333.097, 3507.76)(334.1011, 884.02) FindByMolecularFeature C17 H18 O7 1
C10 Cl3 N5 O S5 [ C10 Cl3 N5 O S5, overall=23.81, db=0.00, mfg=47.62 ] C10 Cl3 N5 O S5 + 470.7778 0.884 23.81 (964.5483, 2386.08)(488.811, 4986.88) FindByMolecularFeature C10 Cl3 N5 O S5 1
C10 H Cl N O10 S3 -0.889 [ C10 H Cl N O10 S3, overall=34.37, db=0.00, mfg=68.74 ] C10 H Cl N O10 S3 -0.889 - 425.8486 0.889 34.37 (424.8413, 15106.44)(425.8384, 873.01)(426.8297, 5810.14) FindByMolecularFeature C10 H Cl N O10 S3 1
C10 H Cl3 N O10 S5 [ C10 H Cl3 N O10 S5, overall=23.60, db=0.00, mfg=47.20 ] C10 H Cl3 N O10 S5 - 559.7264 0.88 23.6 (1178.4648, 612.67)(558.7192, 5056.4) FindByMolecularFeature C10 H Cl3 N O10 S5 1
C10 H10 Cl N O4 [ C10 H10 Cl N O4, overall=44.16, db=0.00, mfg=88.32 ] C10 H10 Cl N O4 - 243.0292 4.483 44.16 (242.0219, 4329.15)(243.0258, 740.68)(244.0191, 1649.86) FindByMolecularFeature C10 H10 Cl N O4 1
C10 H10 N6 +3.692 [ C10 H10 N6, overall=31.74, db=0.00, mfg=63.48 ] C10 H10 N6 +3.692 + 214.0963 3.692 31.74 (237.086, 2253.24)(215.1034, 5011.82)(216.1062, 1347.6) FindByMolecularFeature C10 H10 N6 1
C10 H11 Cl3 N10 O2 [ C10 H11 Cl3 N10 O2, overall=23.81, db=0.00, mfg=47.62 ] C10 H11 Cl3 N10 O2 - 408.0129 5.608 23.81 (407.0051, 1207.59)(453.0114, 1626.44) FindByMolecularFeature C10 H11 Cl3 N10 O2 1
C10 H11 Cl3 N4 O5 S3 [ C10 H11 Cl3 N4 O5 S3, overall=23.80, db=0.00, mfg=47.61 ] C10 H11 Cl3 N4 O5 S3 + 467.8951 0.882 23.8 (450.8925, 8892.16)(468.8972, 1339.25) FindByMolecularFeature C10 H11 Cl3 N4 O5 S3 1
C10 H11 N O4 S [ C10 H11 N O4 S, overall=48.89, db=0.00, mfg=97.79 ] C10 H11 N O4 S - 241.0407 4.605 48.89 (240.0335, 30659.75)(241.0364, 3508.77)(242.0347, 1537.6) FindByMolecularFeature C10 H11 N O4 S 1
C10 H11 N5 +1.166 [ C10 H11 N5, overall=23.46, db=0.00, mfg=46.93 ] C10 H11 N5 +1.166 + 201.1013 1.166 23.46 (202.1091, 3829.17)(219.1346, 3478.19) FindByMolecularFeature C10 H11 N5 1
C10 H12 N7 [ C10 H12 N7, overall=38.44, db=0.00, mfg=76.87 ] C10 H12 N7 + 230.1158 1.332 38.44 (253.105, 1604.66)(248.1497, 10116.29)(249.1487, 1745.28) FindByMolecularFeature C10 H12 N7 1
C10 H13 Cl N2 O3 [ C10 H13 Cl N2 O3, overall=23.81, db=0.00, mfg=47.62 ] C10 H13 Cl N2 O3 - 244.0605 1.389 23.81 (243.0542, 1671.16)(303.0733, 1761.82) FindByMolecularFeature C10 H13 Cl N2 O3 1
C10 H15 N5 S [ C10 H15 N5 S, overall=23.80, db=0.00, mfg=47.61 ] C10 H15 N5 S - 237.1058 9.046 23.8 (533.2234, 1260.92)(236.1003, 1137.23) FindByMolecularFeature C10 H15 N5 S 1
C10 H16 N12 [ C10 H16 N12, overall=34.29, db=0.00, mfg=68.57 ] C10 H16 N12 + 304.1611 0.94 34.29 (305.1684, 5433.01)(306.1677, 1153.12) FindByMolecularFeature C10 H16 N12 1
C10 H16 N2 O S [ C10 H16 N2 O S, overall=23.80, db=0.00, mfg=47.61 ] C10 H16 N2 O S + 212.1006 1.619 23.8 (235.0875, 2322.5)(230.1353, 3967.09) FindByMolecularFeature C10 H16 N2 O S 1
C10 H16 N4 +4.898 [ C10 H16 N4, overall=23.57, db=0.00, mfg=47.13 ] C10 H16 N4 +4.898 + 192.137 4.898 23.57 (193.1443, 5062.45)(210.171, 1684.22) FindByMolecularFeature C10 H16 N4 1
C10 H18 Cl N11 O [ C10 H18 Cl N11 O, overall=23.79, db=0.00, mfg=47.58 ] C10 H18 Cl N11 O + 343.1418 4.097 23.79 (366.1316, 4509.83)(367.1415, 1863.82)(344.1456, 1178.67) FindByMolecularFeature C10 H18 Cl N11 O 1
C10 H18 Cl N6 O [ C10 H18 Cl N6 O, overall=31.76, db=0.00, mfg=63.52 ] C10 H18 Cl N6 O + 273.1228 4.009 31.76 (296.113, 1762.96)(274.1298, 5794.0)(275.1308, 1672.77)(276.1336, 1739.71) FindByMolecularFeature C10 H18 Cl N6 O 1
C10 H18 N2 O S [ C10 H18 N2 O S, overall=39.46, db=0.00, mfg=78.92 ] C10 H18 N2 O S + 214.1152 1.394 39.46 (215.1225, 367108.97)(216.1251, 48885.27)(217.1265, 27535.0)(218.1271, 3561.57) FindByMolecularFeature C10 H18 N2 O S 1
C10 H18 N2 O S +1.617 [ C10 H18 N2 O S, overall=32.43, db=0.00, mfg=64.86 ] C10 H18 N2 O S +1.617 + 214.1146 1.617 32.43 (215.1218, 55476.45)(216.1293, 6826.51) FindByMolecularFeature C10 H18 N2 O S 1
C10 H18 N2 O S +2.976 [ C10 H18 N2 O S, overall=42.16, db=0.00, mfg=84.31 ] C10 H18 N2 O S +2.976 + 214.1154 2.976 42.16 (215.1227, 24711.05)(216.126, 3700.58)(217.1194, 2442.23) FindByMolecularFeature C10 H18 N2 O S 1
C10 H18 N4 O3 [ C10 H18 N4 O3, overall=38.86, db=0.00, mfg=77.72 ] C10 H18 N4 O3 - 242.1377 1.047 38.86 (241.1304, 8332.54)(242.1357, 1298.51) FindByMolecularFeature C10 H18 N4 O3 1
C10 H18 N4 O4 [ C10 H18 N4 O4, overall=42.64, db=0.00, mfg=85.28 ] C10 H18 N4 O4 - 258.1322 1.175 42.64 (257.1249, 5956.4)(258.1282, 725.22) FindByMolecularFeature C10 H18 N4 O4 1
C10 H18 O2 [ C10 H18 O2, overall=22.35, db=0.00, mfg=44.70 ] C10 H18 O2 + 170.1338 5.445 22.35 (193.1235, 5097.22)(171.1387, 1908.78) FindByMolecularFeature C10 H18 O2 1
C10 H19 Cl2 N O [ C10 H19 Cl2 N O, overall=23.79, db=0.00, mfg=47.58 ] C10 H19 Cl2 N O + 239.0838 3.128 23.79 (240.0902, 2787.27)(257.1181, 6569.54) FindByMolecularFeature C10 H19 Cl2 N O 1
C10 H19 N O S [ C10 H19 N O S, overall=31.76, db=0.00, mfg=63.52 ] C10 H19 N O S + 201.1184 4.981 31.76 (202.1257, 10616.97)(203.129, 2575.01) FindByMolecularFeature C10 H19 N O S 1
C10 H19 N8 O2 S [ C10 H19 N8 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C10 H19 N8 O2 S + 315.1334 1.628 23.81 (316.1424, 4174.27)(333.1662, 6643.25)(334.1589, 2736.8) FindByMolecularFeature C10 H19 N8 O2 S 1
C10 H2 N2 O S2 [ C10 H2 N2 O S2, overall=37.86, db=0.00, mfg=75.72 ] C10 H2 N2 O S2 + 229.9594 0.842 37.86 (212.9563, 19126.91)(213.9579, 3701.08)(214.9531, 3454.59)(230.9657, 4422.17) FindByMolecularFeature C10 H2 N2 O S2 1
C10 H2 N3 O5 S2 -1.539 [ C10 H2 N3 O5 S2, overall=31.70, db=0.00, mfg=63.41 ] C10 H2 N3 O5 S2 -1.539 - 307.9441 1.539 31.7 (306.9368, 19371.3)(307.9376, 2722.56) FindByMolecularFeature C10 H2 N3 O5 S2 1
C10 H20 N5 O3 [ C10 H20 N5 O3, overall=23.77, db=0.00, mfg=47.54 ] C10 H20 N5 O3 + 258.1561 1.408 23.77 (259.1629, 2449.9)(276.1903, 2152.41) FindByMolecularFeature C10 H20 N5 O3 1
C10 H21 Cl2 N [ C10 H21 Cl2 N, overall=23.81, db=0.00, mfg=47.62 ] C10 H21 Cl2 N + 225.105 3.91 23.81 (248.0943, 2200.47)(226.1122, 2698.61) FindByMolecularFeature C10 H21 Cl2 N 1
C10 H21 N2 O7 [ C10 H21 N2 O7, overall=23.79, db=0.00, mfg=47.58 ] C10 H21 N2 O7 + 281.1331 1.398 23.79 (282.1394, 4230.0)(299.1688, 2986.22) FindByMolecularFeature C10 H21 N2 O7 1
C10 H22 N8 O3 [ C10 H22 N8 O3, overall=23.81, db=0.00, mfg=47.62 ] C10 H22 N8 O3 + 302.1841 3.69 23.81 (325.1707, 1116.1)(303.1916, 7869.79) FindByMolecularFeature C10 H22 N8 O3 1
C10 H23 Cl N3 O5 S2 [ C10 H23 Cl N3 O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C10 H23 Cl N3 O5 S2 - 364.0756 5.18 23.81 (363.0695, 1267.08)(409.0734, 2836.52) FindByMolecularFeature C10 H23 Cl N3 O5 S2 1
C10 H24 Cl N2 S [ C10 H24 Cl N2 S, overall=23.80, db=0.00, mfg=47.61 ] C10 H24 Cl N2 S + 239.1354 3.188 23.8 (501.265, 2806.1)(240.1422, 7764.56) FindByMolecularFeature C10 H24 Cl N2 S 1
C10 H24 O14 [ C10 H24 O14, overall=23.81, db=0.00, mfg=47.62 ] C10 H24 O14 + 368.1169 12.282 23.81 (391.1069, 1409.28)(369.1239, 4008.0) FindByMolecularFeature C10 H24 O14 1
C10 H25 Cl N3 O3 [ C10 H25 Cl N3 O3, overall=23.76, db=0.00, mfg=47.51 ] C10 H25 Cl N3 O3 + 270.1579 3.029 23.76 (271.1622, 1205.39)(288.1921, 3268.16) FindByMolecularFeature C10 H25 Cl N3 O3 1
C10 H25 N5 O3 S [ C10 H25 N5 O3 S, overall=23.79, db=0.00, mfg=47.57 ] C10 H25 N5 O3 S + 295.1675 1.403 23.79 (318.1565, 3154.25)(296.1752, 2779.47) FindByMolecularFeature C10 H25 N5 O3 S 1
C10 H25 N7 O6 S [ C10 H25 N7 O6 S, overall=23.81, db=0.00, mfg=47.62 ] C10 H25 N7 O6 S + 371.1605 3.839 23.81 (354.1583, 2325.82)(355.1582, 1563.69)(372.166, 2035.34) FindByMolecularFeature C10 H25 N7 O6 S 1
C10 H26 N14 O [ C10 H26 N14 O, overall=39.94, db=0.00, mfg=79.87 ] C10 H26 N14 O + 358.2415 3.056 39.94 (359.2488, 7221.39)(360.2503, 1584.6) FindByMolecularFeature C10 H26 N14 O 1
C10 H29 Cl N11 O +1.618 [ C10 H29 Cl N11 O, overall=23.74, db=0.00, mfg=47.47 ] C10 H29 Cl N11 O +1.618 + 354.2246 1.618 23.74 (377.2135, 2236.46)(355.2324, 1530.51) FindByMolecularFeature C10 H29 Cl N11 O 1
C10 H3 Cl3 N2 O S4 [ C10 H3 Cl3 N2 O S4, overall=23.81, db=0.00, mfg=47.61 ] C10 H3 Cl3 N2 O S4 + 399.8193 0.887 23.81 (400.8266, 30329.68)(800.6442, 3312.0) FindByMolecularFeature C10 H3 Cl3 N2 O S4 1
C10 H3 N2 S [ C10 H3 N2 S, overall=36.19, db=0.00, mfg=72.38 ] C10 H3 N2 S - 183.0025 1.358 36.19 (181.9952, 5971.19)(182.996, 648.76) FindByMolecularFeature C10 H3 N2 S 1
C10 H4 Cl2 O12 S3 [ C10 H4 Cl2 O12 S3, overall=23.81, db=0.00, mfg=47.62 ] C10 H4 Cl2 O12 S3 + 481.8237 0.885 23.81 (482.8315, 16565.31)(964.6443, 1659.96) FindByMolecularFeature C10 H4 Cl2 O12 S3 1
C10 H7 Cl N3 S5 [ C10 H7 Cl N3 S5, overall=23.81, db=0.00, mfg=47.62 ] C10 H7 Cl N3 S5 + 363.8933 0.881 23.81 (386.8826, 1610.44)(750.7756, 6192.79) FindByMolecularFeature C10 H7 Cl N3 S5 1
C10 H9 N2 [ C10 H9 N2, overall=23.63, db=0.00, mfg=47.27 ] C10 H9 N2 + 157.077 1.627 23.63 (175.1116, 2979.51)(315.1601, 3888.97) FindByMolecularFeature C10 H9 N2 1
C10 H9 N5 +1.076 [ C10 H9 N5, overall=23.77, db=0.00, mfg=47.54 ] C10 H9 N5 +1.076 + 199.0856 1.076 23.77 (200.0932, 2650.06)(217.1194, 3433.49)(399.1756, 1090.48) FindByMolecularFeature C10 H9 N5 1
C11 Cl3 N O2 S5 [ C11 Cl3 N O2 S5, overall=23.80, db=0.00, mfg=47.59 ] C11 Cl3 N O2 S5 + 442.7616 5.932 23.8 (443.7672, 2113.44)(460.7955, 54129.8)(461.7984, 4416.72) FindByMolecularFeature C11 Cl3 N O2 S5 1
C11 Cl3 N2 O4 S3 [ C11 Cl3 N2 O4 S3, overall=23.76, db=0.00, mfg=47.52 ] C11 Cl3 N2 O4 S3 + 424.8083 0.886 23.76 (442.8422, 3688.78)(850.6235, 3370.82) FindByMolecularFeature C11 Cl3 N2 O4 S3 1
C11 Cl3 O4 S5 [ C11 Cl3 O4 S5, overall=23.29, db=0.00, mfg=46.58 ] C11 Cl3 O4 S5 + 460.7456 0.892 23.29 (944.4794, 2014.65)(478.7797, 3265.96) FindByMolecularFeature C11 Cl3 O4 S5 1
C11 H Cl N2 S [ C11 H Cl N2 S, overall=23.80, db=0.00, mfg=47.61 ] C11 H Cl N2 S + 227.9539 0.833 23.8 (245.9873, 2561.05)(456.917, 1772.58) FindByMolecularFeature C11 H Cl N2 S 1
C11 H Cl3 N2 O10 S5 [ C11 H Cl3 N2 O10 S5, overall=19.65, db=0.00, mfg=39.31 ] C11 H Cl3 N2 O10 S5 + 585.724 0.888 19.65 (586.7305, 7986.92)(603.7615, 2256.56) FindByMolecularFeature C11 H Cl3 N2 O10 S5 1
C11 H Cl3 S4 [ C11 H Cl3 S4, overall=23.61, db=0.00, mfg=47.22 ] C11 H Cl3 S4 - 365.8011 0.885 23.61 (730.5975, 2095.71)(364.7928, 2281.13) FindByMolecularFeature C11 H Cl3 S4 1
C11 H10 N4 O +4.285 [ C11 H10 N4 O, overall=40.84, db=0.00, mfg=81.68 ] C11 H10 N4 O +4.285 + 214.0847 4.285 40.84 (197.0809, 11705.03)(198.0834, 1934.45)(237.0743, 13047.04)(215.0921, 19980.26)(216.0968, 2754.79)(232.1182, 6824.56) FindByMolecularFeature C11 H10 N4 O 1
C11 H10 N4 O2 [ C11 H10 N4 O2, overall=23.79, db=0.00, mfg=47.58 ] C11 H10 N4 O2 + 230.0803 4.259 23.79 (231.0875, 4257.96)(248.1143, 2706.13) FindByMolecularFeature C11 H10 N4 O2 1
C11 H10 N4 O2 +4.718 [ C11 H10 N4 O2, overall=31.08, db=0.00, mfg=62.15 ] C11 H10 N4 O2 +4.718 + 230.0794 4.718 31.08 (213.0761, 7756.41)(214.0855, 1767.36)(253.0686, 3116.52)(231.0868, 4140.77) FindByMolecularFeature C11 H10 N4 O2 1
C11 H11 O S5 [ C11 H11 O S5, overall=37.10, db=0.00, mfg=74.21 ] C11 H11 O S5 - 318.9405 5.603 37.1 (317.9333, 2141.17)(318.9362, 629.56)(319.9329, 747.65) FindByMolecularFeature C11 H11 O S5 1
C11 H12 N4 O +4.477 [ C11 H12 N4 O, overall=43.08, db=0.00, mfg=86.17 ] C11 H12 N4 O +4.477 + 216.1006 4.477 43.08 (239.0899, 9819.11)(240.0975, 1534.27)(217.1079, 18237.3)(218.1103, 2349.19)(234.1344, 5345.95) FindByMolecularFeature C11 H12 N4 O 1
C11 H12 N4 O +4.655 [ C11 H12 N4 O, overall=23.77, db=0.00, mfg=47.54 ] C11 H12 N4 O +4.655 + 216.101 4.655 23.77 (239.0902, 4719.27)(217.1082, 5246.57) FindByMolecularFeature C11 H12 N4 O 1
C11 H12 N4 O3 [ C11 H12 N4 O3, overall=23.74, db=0.00, mfg=47.48 ] C11 H12 N4 O3 + 248.0914 5.459 23.74 (271.0811, 1604.21)(249.0984, 1801.96) FindByMolecularFeature C11 H12 N4 O3 1
C11 H12 N4 O4 [ C11 H12 N4 O4, overall=23.80, db=0.00, mfg=47.60 ] C11 H12 N4 O4 + 264.0857 1.123 23.8 (287.075, 3042.03)(282.1191, 1287.95) FindByMolecularFeature C11 H12 N4 O4 1
C11 H13 N2 S [ C11 H13 N2 S, overall=36.25, db=0.00, mfg=72.51 ] C11 H13 N2 S + 205.0789 1.03 36.25 (206.0862, 12761.44)(207.0882, 1752.39) FindByMolecularFeature C11 H13 N2 S 1
C11 H13 N8 O3 [ C11 H13 N8 O3, overall=41.40, db=0.00, mfg=82.80 ] C11 H13 N8 O3 + 305.1113 0.938 41.4 (306.1226, 2747.64)(323.1449, 43755.76)(324.1455, 7752.73) FindByMolecularFeature C11 H13 N8 O3 1
C11 H14 Cl N3 O [ C11 H14 Cl N3 O, overall=23.79, db=0.00, mfg=47.59 ] C11 H14 Cl N3 O + 239.0838 1.406 23.79 (240.0899, 3757.24)(257.119, 2793.36) FindByMolecularFeature C11 H14 Cl N3 O 1
C11 H14 Cl2 N O9 S5 [ C11 H14 Cl2 N O9 S5, overall=23.81, db=0.00, mfg=47.62 ] C11 H14 Cl2 N O9 S5 + 533.8681 0.88 23.81 (556.8577, 16493.52)(534.8722, 1466.67) FindByMolecularFeature C11 H14 Cl2 N O9 S5 1
C11 H14 N8 [ C11 H14 N8, overall=41.66, db=0.00, mfg=83.32 ] C11 H14 N8 + 258.1333 0.935 41.66 (259.1402, 6694.37)(276.1672, 27279.84)(277.1695, 4957.33) FindByMolecularFeature C11 H14 N8 1
C11 H15 Cl N6 O3 S [ C11 H15 Cl N6 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C11 H15 Cl N6 O3 S + 346.0588 3.424 23.81 (347.0655, 6251.06)(364.0953, 1635.61) FindByMolecularFeature C11 H15 Cl N6 O3 S 1
C11 H15 N O2 [ C11 H15 N O2, overall=23.71, db=0.00, mfg=47.42 ] C11 H15 N O2 + 193.1093 1.395 23.71 (211.1439, 1587.78)(387.2239, 1706.57) FindByMolecularFeature C11 H15 N O2 1
C11 H15 N2 O S [ C11 H15 N2 O S, overall=45.05, db=0.00, mfg=90.10 ] C11 H15 N2 O S + 223.0918 3.239 45.05 (224.099, 26029.96)(225.1012, 3652.67)(226.0997, 797.62) FindByMolecularFeature C11 H15 N2 O S 1
C11 H16 Cl O [ C11 H16 Cl O, overall=23.81, db=0.00, mfg=47.62 ] C11 H16 Cl O + 199.0897 3.089 23.81 (222.0795, 3057.71)(399.1852, 1778.59) FindByMolecularFeature C11 H16 Cl O 1
C11 H16 Cl3 N4 O7 [ C11 H16 Cl3 N4 O7, overall=39.96, db=0.00, mfg=79.91 ] C11 H16 Cl3 N4 O7 - 421.0092 5.03 39.96 (420.0068, 675.45)(480.0222, 7749.97)(481.0263, 1752.98)(482.0199, 7482.29)(466.0109, 1930.93) FindByMolecularFeature C11 H16 Cl3 N4 O7 1
C11 H16 N O3 [ C11 H16 N O3, overall=23.81, db=0.00, mfg=47.61 ] C11 H16 N O3 + 210.1121 1.333 23.81 (233.1022, 5753.12)(211.1183, 4141.23) FindByMolecularFeature C11 H16 N O3 1
C11 H16 N2 O6 [ C11 H16 N2 O6, overall=23.79, db=0.00, mfg=47.59 ] C11 H16 N2 O6 + 272.099 1.632 23.79 (273.1082, 3522.42)(290.1317, 7331.23) FindByMolecularFeature C11 H16 N2 O6 1
C11 H16 N4 [ C11 H16 N4, overall=23.79, db=0.00, mfg=47.59 ] C11 H16 N4 + 204.1367 3.164 23.79 (227.1268, 2323.1)(222.1702, 4507.21) FindByMolecularFeature C11 H16 N4 1
C11 H17 N11 [ C11 H17 N11, overall=34.44, db=0.00, mfg=68.89 ] C11 H17 N11 + 303.1662 6.21 34.44 (304.1735, 4349.84)(305.1789, 1012.91) FindByMolecularFeature C11 H17 N11 1
C11 H17 N4 O4 [ C11 H17 N4 O4, overall=23.81, db=0.00, mfg=47.62 ] C11 H17 N4 O4 + 269.126 1.129 23.81 (270.1338, 2379.39)(287.1588, 1417.6) FindByMolecularFeature C11 H17 N4 O4 1
C11 H17 N5 [ C11 H17 N5, overall=23.78, db=0.00, mfg=47.56 ] C11 H17 N5 + 219.1481 1.628 23.78 (242.1375, 4376.78)(220.1538, 1176.23) FindByMolecularFeature C11 H17 N5 1
C11 H18 O5 [ C11 H18 O5, overall=23.80, db=0.00, mfg=47.61 ] C11 H18 O5 + 230.116 5.541 23.8 (253.1047, 2005.65)(231.1234, 5979.08) FindByMolecularFeature C11 H18 O5 1
C11 H18 S2 [ C11 H18 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H18 S2 + 214.0853 3.983 23.81 (237.0742, 5704.76)(232.1193, 6799.15) FindByMolecularFeature C11 H18 S2 1
C11 H19 N S2 [ C11 H19 N S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H19 N S2 + 229.0961 2.071 23.81 (252.0851, 2662.81)(230.1044, 1189.77) FindByMolecularFeature C11 H19 N S2 1
C11 H19 N2 O S [ C11 H19 N2 O S, overall=26.55, db=0.00, mfg=53.10 ] C11 H19 N2 O S + 227.1243 1.07 26.55 (228.1316, 7185.07)(229.1251, 1841.63) FindByMolecularFeature C11 H19 N2 O S 1
C11 H19 N5 [ C11 H19 N5, overall=43.53, db=0.00, mfg=87.07 ] C11 H19 N5 + 221.1643 4.536 43.53 (222.1716, 17458.1)(223.1741, 2613.5) FindByMolecularFeature C11 H19 N5 1
C11 H19 N5 O2 +3.309 [ C11 H19 N5 O2, overall=42.55, db=0.00, mfg=85.10 ] C11 H19 N5 O2 +3.309 + 253.1546 3.309 42.55 (254.1619, 54526.04)(255.1646, 7509.33) FindByMolecularFeature C11 H19 N5 O2 1
C11 H2 Cl2 N6 O S5 [ C11 H2 Cl2 N6 O S5, overall=23.80, db=0.00, mfg=47.60 ] C11 H2 Cl2 N6 O S5 + 463.8271 0.885 23.8 (486.8162, 8086.44)(928.6621, 2937.46) FindByMolecularFeature C11 H2 Cl2 N6 O S5 1
C11 H20 Cl [ C11 H20 Cl, overall=23.80, db=0.00, mfg=47.59 ] C11 H20 Cl + 187.125 4.41 23.8 (210.1145, 10641.1)(188.1301, 1600.63) FindByMolecularFeature C11 H20 Cl 1
C11 H20 Cl N2 [ C11 H20 Cl N2, overall=23.33, db=0.00, mfg=46.65 ] C11 H20 Cl N2 + 215.1295 3.371 23.33 (238.1212, 1705.59)(216.1362, 5810.22) FindByMolecularFeature C11 H20 Cl N2 1
C11 H20 Cl O [ C11 H20 Cl O, overall=23.47, db=0.00, mfg=46.95 ] C11 H20 Cl O + 203.1202 5.607 23.47 (226.1091, 4415.29)(221.1541, 5374.21)(222.1552, 1969.0) FindByMolecularFeature C11 H20 Cl O 1
C11 H20 Cl2 O3 [ C11 H20 Cl2 O3, overall=23.80, db=0.00, mfg=47.60 ] C11 H20 Cl2 O3 + 270.0781 3.962 23.8 (293.0681, 1627.86)(271.0848, 1925.94) FindByMolecularFeature C11 H20 Cl2 O3 1
C11 H20 N3 O2 S2 [ C11 H20 N3 O2 S2, overall=23.80, db=0.00, mfg=47.59 ] C11 H20 N3 O2 S2 - 290.0999 1.39 23.8 (289.0925, 10115.28)(335.0995, 976.93) FindByMolecularFeature C11 H20 N3 O2 S2 1
C11 H20 N7 O3 [ C11 H20 N7 O3, overall=23.81, db=0.00, mfg=47.61 ] C11 H20 N7 O3 + 298.1621 3.644 23.81 (321.1512, 5045.5)(299.17, 1429.53) FindByMolecularFeature C11 H20 N7 O3 1
C11 H20 N7 O3 -3.415 [ C11 H20 N7 O3, overall=40.19, db=0.00, mfg=80.37 ] C11 H20 N7 O3 -3.415 - 298.1619 3.415 40.19 (297.1544, 4110.94)(298.1582, 691.89)(343.1605, 2108.61) FindByMolecularFeature C11 H20 N7 O3 1
C11 H20 O2 [ C11 H20 O2, overall=21.74, db=0.00, mfg=43.48 ] C11 H20 O2 + 184.1493 5.623 21.74 (207.1389, 4787.6)(208.135, 1033.3)(202.1811, 1825.34) FindByMolecularFeature C11 H20 O2 1
C11 H21 N2 S [ C11 H21 N2 S, overall=23.70, db=0.00, mfg=47.39 ] C11 H21 N2 S + 213.142 6.906 23.7 (236.1311, 4890.64)(214.1496, 1309.49) FindByMolecularFeature C11 H21 N2 S 1
C11 H21 N3 O [ C11 H21 N3 O, overall=37.39, db=0.00, mfg=74.79 ] C11 H21 N3 O + 211.1687 1.037 37.39 (212.176, 7855.7)(213.178, 1613.31) FindByMolecularFeature C11 H21 N3 O 1
C11 H22 Cl [ C11 H22 Cl, overall=22.32, db=0.00, mfg=44.63 ] C11 H22 Cl + 189.1402 6.827 22.32 (212.1294, 2175.91)(190.1475, 1659.98) FindByMolecularFeature C11 H22 Cl 1
C11 H22 N O9 [ C11 H22 N O9, overall=23.81, db=0.00, mfg=47.62 ] C11 H22 N O9 + 312.1315 3.597 23.81 (335.1187, 1570.36)(313.1395, 2456.13) FindByMolecularFeature C11 H22 N O9 1
C11 H22 N10 [ C11 H22 N10, overall=23.73, db=0.00, mfg=47.47 ] C11 H22 N10 + 294.2001 12.269 23.73 (317.1919, 1647.69)(295.2066, 8321.4) FindByMolecularFeature C11 H22 N10 1
C11 H22 N2 O2 +4.888 [ C11 H22 N2 O2, overall=41.60, db=0.00, mfg=83.19 ] C11 H22 N2 O2 +4.888 + 214.1689 4.888 41.6 (215.1762, 25934.39)(216.1786, 3869.74) FindByMolecularFeature C11 H22 N2 O2 1
C11 H22 N4 O3 [ C11 H22 N4 O3, overall=42.44, db=0.00, mfg=84.88 ] C11 H22 N4 O3 + 258.1697 3.954 42.44 (259.177, 12088.23)(260.1803, 1787.21) FindByMolecularFeature C11 H22 N4 O3 1
C11 H23 Cl N7 O4 [ C11 H23 Cl N7 O4, overall=23.81, db=0.00, mfg=47.62 ] C11 H23 Cl N7 O4 + 352.1503 1.63 23.81 (353.1581, 1249.63)(370.1838, 1996.05) FindByMolecularFeature C11 H23 Cl N7 O4 1
C11 H23 N S2 [ C11 H23 N S2, overall=23.80, db=0.00, mfg=47.60 ] C11 H23 N S2 + 233.1272 4.332 23.8 (256.1165, 3438.31)(234.1344, 7439.88) FindByMolecularFeature C11 H23 N S2 1
C11 H23 N8 [ C11 H23 N8, overall=23.81, db=0.00, mfg=47.61 ] C11 H23 N8 + 267.2054 6.949 23.81 (290.1969, 1480.0)(268.2118, 3353.18) FindByMolecularFeature C11 H23 N8 1
C11 H23 N8 O2 [ C11 H23 N8 O2, overall=48.29, db=0.00, mfg=96.58 ] C11 H23 N8 O2 + 299.1949 4.349 48.29 (300.2022, 49113.36)(301.2054, 7011.07)(302.2062, 1205.11) FindByMolecularFeature C11 H23 N8 O2 1
C11 H24 Cl N3 O2 [ C11 H24 Cl N3 O2, overall=23.81, db=0.00, mfg=47.62 ] C11 H24 Cl N3 O2 + 265.1538 1.351 23.81 (288.1449, 2106.15)(266.1606, 4943.65) FindByMolecularFeature C11 H24 Cl N3 O2 1
C11 H24 N2 O2 [ C11 H24 N2 O2, overall=38.05, db=0.00, mfg=76.09 ] C11 H24 N2 O2 + 216.1844 3.265 38.05 (217.1917, 8982.31)(218.1951, 1719.2) FindByMolecularFeature C11 H24 N2 O2 1
C11 H25 N [ C11 H25 N, overall=43.42, db=0.00, mfg=86.85 ] C11 H25 N + 171.199 7.239 43.42 (172.2063, 15046.49)(173.2097, 2037.78) FindByMolecularFeature C11 H25 N 1
C11 H29 N7 O2 [ C11 H29 N7 O2, overall=37.40, db=0.00, mfg=74.80 ] C11 H29 N7 O2 + 291.2369 5.269 37.4 (292.2442, 9783.02)(293.2484, 1868.74) FindByMolecularFeature C11 H29 N7 O2 1
C11 H3 Cl3 N3 O S3 [ C11 H3 Cl3 N3 O S3, overall=23.81, db=0.00, mfg=47.62 ] C11 H3 Cl3 N3 O S3 + 393.8498 0.888 23.81 (416.8396, 19097.17)(788.7, 4223.69) FindByMolecularFeature C11 H3 Cl3 N3 O S3 1
C11 H3 Cl3 N5 O5 S2 [ C11 H3 Cl3 N5 O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H3 Cl3 N5 O5 S2 + 453.8617 0.883 23.81 (436.8576, 11300.77)(454.8714, 2571.87) FindByMolecularFeature C11 H3 Cl3 N5 O5 S2 1
C11 H4 Cl N O4 S [ C11 H4 Cl N O4 S, overall=23.39, db=0.00, mfg=46.77 ] C11 H4 Cl N O4 S - 280.954 5.17 23.39 (279.9467, 3174.2)(280.9415, 996.51)(281.944, 1156.96) FindByMolecularFeature C11 H4 Cl N O4 S 1
C11 H4 Cl2 N O11 S5 [ C11 H4 Cl2 N O11 S5, overall=23.60, db=0.00, mfg=47.20 ] C11 H4 Cl2 N O11 S5 - 555.7766 0.881 23.6 (1110.5361, 661.86)(554.7697, 5873.02) FindByMolecularFeature C11 H4 Cl2 N O11 S5 1
C11 H4 Cl2 N O13 S2 [ C11 H4 Cl2 N O13 S2, overall=42.37, db=0.00, mfg=84.75 ] C11 H4 Cl2 N O13 S2 + 491.8513 0.882 42.37 (492.8585, 16661.77)(493.8621, 1635.37)(494.8546, 12041.25) FindByMolecularFeature C11 H4 Cl2 N O13 S2 1
C11 H4 N O S4 [ C11 H4 N O S4, overall=42.95, db=0.00, mfg=85.91 ] C11 H4 N O S4 - 293.9187 5.606 42.95 (292.9114, 9839.08)(293.9152, 1624.19)(294.9093, 1678.1) FindByMolecularFeature C11 H4 N O S4 1
C11 H4 N6 O9 [ C11 H4 N6 O9, overall=39.70, db=0.00, mfg=79.41 ] C11 H4 N6 O9 - 364.0034 4.638 39.7 (362.9961, 5944.38)(363.9975, 1049.73) FindByMolecularFeature C11 H4 N6 O9 1
C11 H5 N7 O8 [ C11 H5 N7 O8, overall=38.65, db=0.00, mfg=77.30 ] C11 H5 N7 O8 - 363.019 3.842 38.65 (362.0117, 6795.25)(363.0148, 1317.13) FindByMolecularFeature C11 H5 N7 O8 1
C11 H6 Cl3 N O5 S5 [ C11 H6 Cl3 N O5 S5, overall=23.75, db=0.00, mfg=47.51 ] C11 H6 Cl3 N O5 S5 + 496.7905 6.453 23.75 (514.8251, 3521.74)(1011.6117, 1600.55) FindByMolecularFeature C11 H6 Cl3 N O5 S5 1
C11 H7 Cl3 N2 O S5 [ C11 H7 Cl3 N2 O S5, overall=23.81, db=0.00, mfg=47.62 ] C11 H7 Cl3 N2 O S5 + 447.8232 0.885 23.81 (470.812, 19685.3)(918.6428, 3107.28) FindByMolecularFeature C11 H7 Cl3 N2 O S5 1
C11 H7 Cl3 O6 S5 [ C11 H7 Cl3 O6 S5, overall=23.79, db=0.00, mfg=47.57 ] C11 H7 Cl3 O6 S5 + 499.791 6.266 23.79 (500.7986, 1248.01)(1000.5891, 3740.84)(1001.5933, 1912.71) FindByMolecularFeature C11 H7 Cl3 O6 S5 1
C12 Cl2 N2 O8 S3 [ C12 Cl2 N2 O8 S3, overall=23.81, db=0.00, mfg=47.62 ] C12 Cl2 N2 O8 S3 + 465.8191 0.887 23.81 (488.8086, 4757.04)(932.6441, 3137.0) FindByMolecularFeature C12 Cl2 N2 O8 S3 1
C12 Cl2 O6 S2 [ C12 Cl2 O6 S2, overall=23.81, db=0.00, mfg=47.62 ] C12 Cl2 O6 S2 + 373.8484 0.893 23.81 (374.8549, 6491.68)(765.7365, 2220.07) FindByMolecularFeature C12 Cl2 O6 S2 1
C12 H Cl3 N O10 S5 [ C12 H Cl3 N O10 S5, overall=23.65, db=0.00, mfg=47.30 ] C12 H Cl3 N O10 S5 + 583.7264 0.89 23.65 (606.7154, 3441.44)(584.7338, 7941.81) FindByMolecularFeature C12 H Cl3 N O10 S5 1
C12 H Cl3 N O7 S5 [ C12 H Cl3 N O7 S5, overall=22.46, db=0.00, mfg=44.91 ] C12 H Cl3 N O7 S5 + 535.7446 0.89 22.46 (518.7415, 16270.42)(536.7507, 3297.94) FindByMolecularFeature C12 H Cl3 N O7 S5 1
C12 H11 [ C12 H11, overall=18.47, db=0.00, mfg=36.94 ] C12 H11 + 155.0877 1.402 18.47 (333.1652, 2073.13)(156.0948, 4423.46) FindByMolecularFeature C12 H11 1
C12 H11 N8 O [ C12 H11 N8 O, overall=41.26, db=0.00, mfg=82.52 ] C12 H11 N8 O + 283.1059 3.417 41.26 (301.1396, 16429.84)(302.1428, 3225.27)(567.2212, 1832.34) FindByMolecularFeature C12 H11 N8 O 1
C12 H13 N2 O +3.149 [ C12 H13 N2 O, overall=28.99, db=0.00, mfg=57.99 ] C12 H13 N2 O +3.149 + 201.104 3.149 28.99 (224.0932, 4102.53)(225.0939, 1090.39)(202.1115, 1333.18) FindByMolecularFeature C12 H13 N2 O 1
C12 H14 Cl [ C12 H14 Cl, overall=23.74, db=0.00, mfg=47.48 ] C12 H14 Cl + 193.0782 1.639 23.74 (194.0853, 3965.0)(211.1124, 1593.97) FindByMolecularFeature C12 H14 Cl 1
C12 H14 N O7 S [ C12 H14 N O7 S, overall=37.59, db=0.00, mfg=75.17 ] C12 H14 N O7 S + 316.0492 0.95 37.59 (339.0387, 8330.65)(317.0565, 47435.61)(318.0596, 5762.87) FindByMolecularFeature C12 H14 N O7 S 1
C12 H14 N4 [ C12 H14 N4, overall=23.58, db=0.00, mfg=47.15 ] C12 H14 N4 + 214.1216 6.794 23.58 (237.1105, 4071.35)(215.1288, 6483.87)(232.156, 2350.78) FindByMolecularFeature C12 H14 N4 1
C12 H15 N2 [ C12 H15 N2, overall=23.33, db=0.00, mfg=46.65 ] C12 H15 N2 + 187.1239 5.076 23.33 (210.1132, 31958.48)(188.1297, 2694.93) FindByMolecularFeature C12 H15 N2 1
C12 H15 N2 O S [ C12 H15 N2 O S, overall=23.81, db=0.00, mfg=47.62 ] C12 H15 N2 O S + 235.0899 3.567 23.81 (258.0797, 1347.23)(236.0971, 5102.94) FindByMolecularFeature C12 H15 N2 O S 1
C12 H15 N5 [ C12 H15 N5, overall=23.75, db=0.00, mfg=47.50 ] C12 H15 N5 + 229.133 1.693 23.75 (230.1421, 1388.52)(247.1664, 3168.48) FindByMolecularFeature C12 H15 N5 1
C12 H16 N6 +1.391 [ C12 H16 N6, overall=23.39, db=0.00, mfg=46.78 ] C12 H16 N6 +1.391 + 244.143 1.391 23.39 (267.1324, 2381.69)(245.1502, 184300.77) FindByMolecularFeature C12 H16 N6 1
C12 H16 O [ C12 H16 O, overall=23.35, db=0.00, mfg=46.69 ] C12 H16 O + 176.1208 1.622 23.35 (199.1089, 3228.58)(375.2319, 8429.7)(376.2295, 2100.09)(377.217, 3076.29) FindByMolecularFeature C12 H16 O 1
C12 H17 N O7 S [ C12 H17 N O7 S, overall=23.81, db=0.00, mfg=47.62 ] C12 H17 N O7 S - 319.0727 0.953 23.81 (318.0653, 1887.91)(364.0712, 1553.82) FindByMolecularFeature C12 H17 N O7 S 1
C12 H18 N7 O5 S4 [ C12 H18 N7 O5 S4, overall=23.81, db=0.00, mfg=47.62 ] C12 H18 N7 O5 S4 + 468.025 4.497 23.81 (491.0136, 2080.93)(469.0325, 5768.06) FindByMolecularFeature C12 H18 N7 O5 S4 1
C12 H18 N9 [ C12 H18 N9, overall=23.71, db=0.00, mfg=47.43 ] C12 H18 N9 + 288.1673 1.625 23.71 (311.1575, 2564.0)(289.1737, 1987.29) FindByMolecularFeature C12 H18 N9 1
C12 H18 O9 [ C12 H18 O9, overall=42.24, db=0.00, mfg=84.47 ] C12 H18 O9 + 306.0956 1.32 42.24 (329.0848, 16148.15)(330.0884, 2231.96)(324.1294, 16036.18)(325.1306, 3073.01) FindByMolecularFeature C12 H18 O9 1
C12 H2 N O4 S2 [ C12 H2 N O4 S2, overall=24.66, db=0.00, mfg=49.31 ] C12 H2 N O4 S2 - 287.9425 1.792 24.66 (286.9352, 2377.31)(287.9331, 581.86) FindByMolecularFeature C12 H2 N O4 S2 1
C12 H2 N O5 S4 [ C12 H2 N O5 S4, overall=39.53, db=0.00, mfg=79.06 ] C12 H2 N O5 S4 - 367.8813 0.874 39.53 (366.8741, 23207.03)(367.8778, 1563.68)(368.8716, 5622.0) FindByMolecularFeature C12 H2 N O5 S4 1
C12 H20 N3 S [ C12 H20 N3 S, overall=23.77, db=0.00, mfg=47.55 ] C12 H20 N3 S + 238.1367 1.624 23.77 (239.1452, 3944.88)(256.1698, 7243.27) FindByMolecularFeature C12 H20 N3 S 1
C12 H20 N7 O3 [ C12 H20 N7 O3, overall=42.86, db=0.00, mfg=85.71 ] C12 H20 N7 O3 + 310.1627 5 42.86 (311.1684, 1438.64)(328.1966, 14640.27)(329.1998, 2300.57) FindByMolecularFeature C12 H20 N7 O3 1
C12 H21 Cl N5 O [ C12 H21 Cl N5 O, overall=23.80, db=0.00, mfg=47.59 ] C12 H21 Cl N5 O + 286.1428 4.016 23.8 (269.1394, 4687.8)(309.1326, 6393.4)(287.1493, 1912.08) FindByMolecularFeature C12 H21 Cl N5 O 1
C12 H21 N3 O S [ C12 H21 N3 O S, overall=35.77, db=0.00, mfg=71.53 ] C12 H21 N3 O S + 255.1409 3.362 35.77 (256.1482, 16092.43)(257.1503, 3342.4) FindByMolecularFeature C12 H21 N3 O S 1
C12 H22 Cl [ C12 H22 Cl, overall=23.62, db=0.00, mfg=47.24 ] C12 H22 Cl + 201.1401 1.632 23.62 (224.1292, 10104.07)(225.1268, 4857.1)(202.148, 1962.25) FindByMolecularFeature C12 H22 Cl 1
C12 H22 Cl N3 O S [ C12 H22 Cl N3 O S, overall=23.80, db=0.00, mfg=47.61 ] C12 H22 Cl N3 O S + 291.1175 1.019 23.8 (314.1068, 9915.71)(309.1511, 4677.75) FindByMolecularFeature C12 H22 Cl N3 O S 1
C12 H22 Cl O [ C12 H22 Cl O, overall=23.18, db=0.00, mfg=46.36 ] C12 H22 Cl O + 217.1359 5.697 23.18 (457.2629, 1229.0)(235.1692, 1958.12) FindByMolecularFeature C12 H22 Cl O 1
C12 H22 Cl2 N4 O5 S4 [ C12 H22 Cl2 N4 O5 S4, overall=23.80, db=0.00, mfg=47.61 ] C12 H22 Cl2 N4 O5 S4 - 499.9856 5.027 23.8 (498.9778, 945.68)(480.9679, 2216.05) FindByMolecularFeature C12 H22 Cl2 N4 O5 S4 1
C12 H22 N9 O2 [ C12 H22 N9 O2, overall=23.79, db=0.00, mfg=47.57 ] C12 H22 N9 O2 + 324.1895 0.871 23.79 (347.1787, 3874.81)(325.1968, 4080.08) FindByMolecularFeature C12 H22 N9 O2 1
C12 H23 N O2 [ C12 H23 N O2, overall=23.52, db=0.00, mfg=47.03 ] C12 H23 N O2 + 213.1735 8.005 23.52 (236.1632, 1940.73)(214.1798, 1723.44) FindByMolecularFeature C12 H23 N O2 1
C12 H25 Cl N S2 [ C12 H25 Cl N S2, overall=23.81, db=0.00, mfg=47.62 ] C12 H25 Cl N S2 + 282.1113 6.764 23.81 (305.1002, 2788.49)(283.119, 2308.18) FindByMolecularFeature C12 H25 Cl N S2 1
C12 H26 N2 O S [ C12 H26 N2 O S, overall=35.21, db=0.00, mfg=70.41 ] C12 H26 N2 O S + 246.1776 1.168 35.21 (247.1849, 8290.96)(248.1863, 1476.14) FindByMolecularFeature C12 H26 N2 O S 1
C12 H26 N3 O4 [ C12 H26 N3 O4, overall=23.70, db=0.00, mfg=47.40 ] C12 H26 N3 O4 + 276.1928 5.864 23.7 (299.1818, 2806.18)(277.2006, 1397.29) FindByMolecularFeature C12 H26 N3 O4 1
C12 H26 N3 O4 +5.985 [ C12 H26 N3 O4, overall=23.74, db=0.00, mfg=47.48 ] C12 H26 N3 O4 +5.985 + 276.1939 5.985 23.74 (299.1835, 3365.02)(277.1998, 1497.67) FindByMolecularFeature C12 H26 N3 O4 1
C12 H26 N8 O2 S [ C12 H26 N8 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C12 H26 N8 O2 S + 346.1898 7.043 23.81 (369.1792, 3087.97)(347.1969, 2673.02) FindByMolecularFeature C12 H26 N8 O2 S 1
C12 H26 O3 +10.314 [ C12 H26 O3, overall=23.71, db=0.00, mfg=47.41 ] C12 H26 O3 +10.314 + 218.1883 10.314 23.71 (219.1957, 3290.29)(236.2218, 1340.44) FindByMolecularFeature C12 H26 O3 1
C12 H27 N O8 [ C12 H27 N O8, overall=35.06, db=0.00, mfg=70.12 ] C12 H27 N O8 + 313.175 3.093 35.06 (314.1823, 11279.31)(315.175, 1201.84)(316.1867, 1321.98) FindByMolecularFeature C12 H27 N O8 1
C12 H29 N3 O2 S3 [ C12 H29 N3 O2 S3, overall=23.81, db=0.00, mfg=47.62 ] C12 H29 N3 O2 S3 + 343.1403 1.393 23.81 (344.1495, 2450.17)(361.1727, 4183.61) FindByMolecularFeature C12 H29 N3 O2 S3 1
C12 H29 N9 O [ C12 H29 N9 O, overall=23.51, db=0.00, mfg=47.03 ] C12 H29 N9 O + 315.2486 10.49 23.51 (338.2371, 2499.31)(339.2496, 1343.34)(333.2829, 5048.43) FindByMolecularFeature C12 H29 N9 O 1
C12 H3 Cl3 N O7 S2 [ C12 H3 Cl3 N O7 S2, overall=23.81, db=0.00, mfg=47.62 ] C12 H3 Cl3 N O7 S2 + 441.8398 0.884 23.81 (442.8461, 5019.02)(884.6906, 3664.2) FindByMolecularFeature C12 H3 Cl3 N O7 S2 1
C12 H31 Cl2 N6 O [ C12 H31 Cl2 N6 O, overall=23.80, db=0.00, mfg=47.61 ] C12 H31 Cl2 N6 O + 345.1952 6.577 23.8 (368.1828, 2446.48)(708.4256, 3505.63) FindByMolecularFeature C12 H31 Cl2 N6 O 1
C12 H33 N11 S3 [ C12 H33 N11 S3, overall=23.81, db=0.00, mfg=47.62 ] C12 H33 N11 S3 - 427.2068 4.433 23.81 (853.4092, 790.41)(426.1993, 4128.56) FindByMolecularFeature C12 H33 N11 S3 1
C12 H4 N O2 [ C12 H4 N O2, overall=40.67, db=0.00, mfg=81.33 ] C12 H4 N O2 - 194.0242 1.384 40.67 (193.0171, 14605.92)(194.0201, 1278.92)(253.035, 1070.42) FindByMolecularFeature C12 H4 N O2 1
C12 H4 O S [ C12 H4 O S, overall=23.70, db=0.00, mfg=47.40 ] C12 H4 O S - 195.9973 0.998 23.7 (194.9908, 1150.1)(176.9791, 2145.04) FindByMolecularFeature C12 H4 O S 1
C12 H5 Cl N O15 S2 [ C12 H5 Cl N O15 S2, overall=41.83, db=0.00, mfg=83.66 ] C12 H5 Cl N O15 S2 + 501.8803 0.878 41.83 (502.8876, 25623.92)(503.8917, 2577.45)(504.8839, 9017.16) FindByMolecularFeature C12 H5 Cl N O15 S2 1
C12 H7 N5 O3 [ C12 H7 N5 O3, overall=25.89, db=0.00, mfg=51.78 ] C12 H7 N5 O3 - 269.0571 1.164 25.89 (268.0498, 2048.81)(269.0456, 649.49) FindByMolecularFeature C12 H7 N5 O3 1
C-12 NBD Ceramide C-12 NBD Ceramide [ C36 H61 N5 O6, overall=62.67, db=62.67, CAS ID=202850-01-9, METLIN ID=45025 ] 202850-01-9 C-12 NBD Ceramide - 719.481 0.892 62.67 (718.4737, 2436.62)(719.4776, 1342.41)(720.4785, 1413.45) FindByMolecularFeature C36 H61 N5 O6 1
C12 O16 [ C12 O16, overall=36.02, db=0.00, mfg=72.03 ] C12 O16 + 399.9196 6.332 36.02 (400.9269, 30841.01)(401.9306, 2226.78) FindByMolecularFeature C12 O16 1
C12:4n-2,4,8,10 +3.96 C12:4n-2,4,8,10 [ C12 H16 O2, overall=65.44, db=65.44, Lipid ID=LMFA01030240, METLIN ID=73915 ] C12:4n-2,4,8,10 +3.96 + 209.1433 3.96 65.44 (210.1506, 7993.14)(211.1508, 1494.02) FindByMolecularFeature C12 H16 O2 1 LMFA01030240
C13 Cl2 O4 S2 [ C13 Cl2 O4 S2, overall=23.81, db=0.00, mfg=47.61 ] C13 Cl2 O4 S2 + 353.8606 0.886 23.81 (376.8484, 2089.65)(730.7123, 4945.94) FindByMolecularFeature C13 Cl2 O4 S2 1
C13 H Cl3 O2 S4 [ C13 H Cl3 O2 S4, overall=23.80, db=0.00, mfg=47.60 ] C13 H Cl3 O2 S4 - 421.7949 0.883 23.8 (420.7853, 1035.89)(402.7772, 7910.59) FindByMolecularFeature C13 H Cl3 O2 S4 1
C13 H11 Cl N4 O10 [ C13 H11 Cl N4 O10, overall=43.35, db=0.00, mfg=86.69 ] C13 H11 Cl N4 O10 - 418.0162 3.819 43.35 (417.0089, 2927.35)(418.0137, 523.31)(419.0076, 858.45) FindByMolecularFeature C13 H11 Cl N4 O10 1
C13 H11 N5 +4.406 [ C13 H11 N5, overall=23.74, db=0.00, mfg=47.48 ] C13 H11 N5 +4.406 + 237.1017 4.406 23.74 (260.0917, 1750.52)(238.1089, 4309.53) FindByMolecularFeature C13 H11 N5 1
C13 H11 N5 +4.697 [ C13 H11 N5, overall=23.80, db=0.00, mfg=47.59 ] C13 H11 N5 +4.697 + 237.1015 4.697 23.8 (260.091, 1775.97)(238.1088, 4470.87) FindByMolecularFeature C13 H11 N5 1
C13 H12 [ C13 H12, overall=21.11, db=0.00, mfg=42.21 ] C13 H12 + 168.0957 1.399 21.11 (359.1811, 10337.04)(360.1808, 3565.1)(361.1731, 3401.81)(169.1022, 3405.18) FindByMolecularFeature C13 H12 1
C13 H12 N O3 [ C13 H12 N O3, overall=23.79, db=0.00, mfg=47.58 ] C13 H12 N O3 + 230.0807 3.183 23.79 (253.0693, 3162.41)(231.0889, 2066.23) FindByMolecularFeature C13 H12 N O3 1
C13 H13 N12 O [ C13 H13 N12 O, overall=38.62, db=0.00, mfg=77.25 ] C13 H13 N12 O + 353.1323 0.929 38.62 (376.1235, 2027.04)(354.1394, 11848.24)(355.1505, 2253.94) FindByMolecularFeature C13 H13 N12 O 1
C13 H13 N5 S [ C13 H13 N5 S, overall=32.68, db=0.00, mfg=65.36 ] C13 H13 N5 S + 271.0896 4.425 32.68 (294.0778, 5389.09)(272.0974, 8369.38)(273.0978, 1948.07) FindByMolecularFeature C13 H13 N5 S 1
C13 H16 Cl N3 [ C13 H16 Cl N3, overall=23.80, db=0.00, mfg=47.61 ] C13 H16 Cl N3 + 249.1026 3.583 23.8 (250.1105, 2025.1)(267.1362, 3241.6) FindByMolecularFeature C13 H16 Cl N3 1
C13 H16 N O3 [ C13 H16 N O3, overall=23.80, db=0.00, mfg=47.60 ] C13 H16 N O3 + 234.1124 4.646 23.8 (257.1023, 1883.01)(252.1451, 1712.04) FindByMolecularFeature C13 H16 N O3 1
C13 H16 N14 O2 [ C13 H16 N14 O2, overall=42.45, db=0.00, mfg=84.90 ] C13 H16 N14 O2 + 400.1582 1.576 42.45 (423.1474, 14302.41)(424.15, 2956.81)(418.192, 4487.15) FindByMolecularFeature C13 H16 N14 O2 1
C13 H16 N4 O [ C13 H16 N4 O, overall=40.95, db=0.00, mfg=81.90 ] C13 H16 N4 O + 244.1322 6.175 40.95 (267.1214, 6611.16)(268.1242, 1343.23)(245.1397, 1746.89) FindByMolecularFeature C13 H16 N4 O 1
C13 H16 N6 O2 [ C13 H16 N6 O2, overall=33.50, db=0.00, mfg=67.01 ] C13 H16 N6 O2 + 288.1324 1.79 33.5 (311.1217, 2854.36)(289.1397, 6975.25)(290.1441, 1795.26) FindByMolecularFeature C13 H16 N6 O2 1
C13 H17 Cl N5 O11 S [ C13 H17 Cl N5 O11 S, overall=23.81, db=0.00, mfg=47.62 ] C13 H17 Cl N5 O11 S + 486.0338 6.428 23.81 (504.0672, 2823.24)(990.1032, 1679.24) FindByMolecularFeature C13 H17 Cl N5 O11 S 1
C13 H17 O2 S4 [ C13 H17 O2 S4, overall=23.81, db=0.00, mfg=47.61 ] C13 H17 O2 S4 - 333.0111 1.276 23.81 (332.004, 1345.64)(378.0093, 1881.45) FindByMolecularFeature C13 H17 O2 S4 1
C13 H2 Cl2 N O15 S2 [ C13 H2 Cl2 N O15 S2, overall=36.06, db=0.00, mfg=72.12 ] C13 H2 Cl2 N O15 S2 + 545.8239 0.884 36.06 (546.8312, 16770.59)(547.8461, 1946.53)(548.83, 12358.39) FindByMolecularFeature C13 H2 Cl2 N O15 S2 1
C13 H2 Cl3 N3 O2 S3 [ C13 H2 Cl3 N3 O2 S3, overall=23.80, db=0.00, mfg=47.60 ] C13 H2 Cl3 N3 O2 S3 + 432.8387 0.882 23.8 (450.8732, 7244.88)(866.6821, 3723.37) FindByMolecularFeature C13 H2 Cl3 N3 O2 S3 1
C13 H2 O6 S [ C13 H2 O6 S, overall=33.27, db=0.00, mfg=66.54 ] C13 H2 O6 S - 285.9566 0.818 33.27 (284.9494, 3665.0)(285.951, 721.88) FindByMolecularFeature C13 H2 O6 S 1
C13 H2 O7 S3 [ C13 H2 O7 S3, overall=17.59, db=0.00, mfg=35.18 ] C13 H2 O7 S3 - 365.8927 0.909 17.59 (364.8855, 6478.68)(365.8879, 1305.4) FindByMolecularFeature C13 H2 O7 S3 1
C13 H20 N2 O3 [ C13 H20 N2 O3, overall=23.80, db=0.00, mfg=47.59 ] C13 H20 N2 O3 + 252.1474 3.402 23.8 (253.1543, 2405.18)(270.1813, 3116.85) FindByMolecularFeature C13 H20 N2 O3 1
C13 H20 N6 O [ C13 H20 N6 O, overall=23.80, db=0.00, mfg=47.60 ] C13 H20 N6 O + 276.169 0.934 23.8 (299.159, 4572.11)(277.1755, 5297.36) FindByMolecularFeature C13 H20 N6 O 1
C13 H20 N6 S2 [ C13 H20 N6 S2, overall=23.80, db=0.00, mfg=47.61 ] C13 H20 N6 S2 + 324.1189 5.858 23.8 (307.1159, 1330.69)(347.108, 2791.71)(325.1263, 2427.82) FindByMolecularFeature C13 H20 N6 S2 1
C13 H21 Cl O4 [ C13 H21 Cl O4, overall=23.80, db=0.00, mfg=47.61 ] C13 H21 Cl O4 + 276.1127 3.993 23.8 (277.1198, 1236.49)(294.1466, 6128.9) FindByMolecularFeature C13 H21 Cl O4 1
C13 H21 N O6 [ C13 H21 N O6, overall=23.81, db=0.00, mfg=47.61 ] C13 H21 N O6 + 287.137 1.627 23.81 (288.1442, 5145.81)(305.171, 1379.32) FindByMolecularFeature C13 H21 N O6 1
C13 H22 Cl S [ C13 H22 Cl S, overall=23.73, db=0.00, mfg=47.46 ] C13 H22 Cl S + 245.11 3.674 23.73 (268.1025, 1802.09)(246.1164, 5294.78) FindByMolecularFeature C13 H22 Cl S 1
C13 H25 N O2 +13.197 [ C13 H25 N O2, overall=37.19, db=0.00, mfg=74.39 ] C13 H25 N O2 +13.197 + 227.189 13.197 37.19 (250.1786, 3220.55)(228.1962, 7223.15)(229.1975, 1489.91) FindByMolecularFeature C13 H25 N O2 1
C13 H26 N2 O3 [ C13 H26 N2 O3, overall=23.80, db=0.00, mfg=47.60 ] C13 H26 N2 O3 + 258.1945 4.388 23.8 (281.1835, 1939.53)(259.2019, 1968.49) FindByMolecularFeature C13 H26 N2 O3 1
C13 H27 Cl N3 O11 -3.027 [ C13 H27 Cl N3 O11, overall=49.19, db=0.00, mfg=98.37 ] C13 H27 Cl N3 O11 -3.027 - 436.1335 3.027 49.19 (435.1263, 11598.81)(436.1297, 2108.71)(437.1244, 4297.23)(438.1273, 650.21) FindByMolecularFeature C13 H27 Cl N3 O11 1
C13 H27 Cl O4 [ C13 H27 Cl O4, overall=23.80, db=0.00, mfg=47.60 ] C13 H27 Cl O4 + 282.1584 1.403 23.8 (283.167, 2706.76)(300.1893, 1311.42) FindByMolecularFeature C13 H27 Cl O4 1
C13 H27 N O4 S [ C13 H27 N O4 S, overall=23.79, db=0.00, mfg=47.59 ] C13 H27 N O4 S + 293.1665 7.786 23.79 (316.1554, 2126.58)(609.3228, 2210.32) FindByMolecularFeature C13 H27 N O4 S 1
C13 H27 N3 O2 +3.675 [ C13 H27 N3 O2, overall=42.57, db=0.00, mfg=85.14 ] C13 H27 N3 O2 +3.675 + 257.2108 3.675 42.57 (258.218, 7842.59)(259.221, 1386.38) FindByMolecularFeature C13 H27 N3 O2 1
C13 H28 N5 O2 [ C13 H28 N5 O2, overall=42.17, db=0.00, mfg=84.34 ] C13 H28 N5 O2 - 286.2248 5.295 42.17 (285.2177, 1990.38)(345.2386, 10313.79)(346.2415, 2091.23) FindByMolecularFeature C13 H28 N5 O2 1
C13 H28 O4 +9.274 [ C13 H28 O4, overall=23.81, db=0.00, mfg=47.61 ] C13 H28 O4 +9.274 + 248.1989 9.274 23.81 (249.206, 6256.92)(266.2333, 2107.45) FindByMolecularFeature C13 H28 O4 1
C13 H29 N +8.86 [ C13 H29 N, overall=42.23, db=0.00, mfg=84.46 ] C13 H29 N +8.86 + 199.2308 8.86 42.23 (200.2381, 104592.48)(201.2413, 15933.05) FindByMolecularFeature C13 H29 N 1
C13 H3 Cl N4 O S5 [ C13 H3 Cl N4 O S5, overall=23.80, db=0.00, mfg=47.61 ] C13 H3 Cl N4 O S5 + 425.8588 0.882 23.8 (874.7089, 2105.18)(426.866, 19451.43) FindByMolecularFeature C13 H3 Cl N4 O S5 1
C13 H3 Cl2 O7 S5 [ C13 H3 Cl2 O7 S5, overall=23.77, db=0.00, mfg=47.55 ] C13 H3 Cl2 O7 S5 + 500.7858 5.844 23.77 (501.7934, 1546.98)(518.8197, 202071.33)(519.8223, 20712.7)(520.8152, 1576.97) FindByMolecularFeature C13 H3 Cl2 O7 S5 1
C13 H3 Cl3 N S5 [ C13 H3 Cl3 N S5, overall=23.81, db=0.00, mfg=47.62 ] C13 H3 Cl3 N S5 + 437.7929 0.89 23.81 (460.7827, 22320.43)(898.5667, 3599.54) FindByMolecularFeature C13 H3 Cl3 N S5 1
C13 H3 N2 O7 S3 [ C13 H3 N2 O7 S3, overall=27.37, db=0.00, mfg=54.74 ] C13 H3 N2 O7 S3 + 394.91 6.058 27.37 (395.9173, 9146.47)(396.923, 1677.96) FindByMolecularFeature C13 H3 N2 O7 S3 1
C13 H33 N4 O2 [ C13 H33 N4 O2, overall=31.19, db=0.00, mfg=62.39 ] C13 H33 N4 O2 + 277.2611 12.24 31.19 (278.2684, 6847.14)(279.2699, 2023.9) FindByMolecularFeature C13 H33 N4 O2 1
C13 H4 N2 O7 S2 [ C13 H4 N2 O7 S2, overall=31.39, db=0.00, mfg=62.79 ] C13 H4 N2 O7 S2 - 363.9465 0.86 31.39 (362.9392, 8790.02)(363.9423, 1905.6) FindByMolecularFeature C13 H4 N2 O7 S2 1
C13 H5 Cl O2 S2 [ C13 H5 Cl O2 S2, overall=23.80, db=0.00, mfg=47.60 ] C13 H5 Cl O2 S2 + 291.9412 0.878 23.8 (314.9311, 3981.82)(584.8891, 10769.38) FindByMolecularFeature C13 H5 Cl O2 S2 1
C13 H5 Cl O3 S2 [ C13 H5 Cl O3 S2, overall=29.98, db=0.00, mfg=59.96 ] C13 H5 Cl O3 S2 - 307.9351 0.827 29.98 (306.9278, 4929.47)(307.9248, 1461.04)(308.9338, 2768.06) FindByMolecularFeature C13 H5 Cl O3 S2 1
C13 H5 N O3 S [ C13 H5 N O3 S, overall=23.80, db=0.00, mfg=47.60 ] C13 H5 N O3 S + 254.9999 6.471 23.8 (532.9917, 1449.29)(273.0329, 1988.2) FindByMolecularFeature C13 H5 N O3 S 1
C13 H7 Cl3 N2 O13 S4 [ C13 H7 Cl3 N2 O13 S4, overall=23.80, db=0.00, mfg=47.59 ] C13 H7 Cl3 N2 O13 S4 + 631.7892 6.96 23.8 (632.7968, 3595.14)(1264.5841, 2343.93) FindByMolecularFeature C13 H7 Cl3 N2 O13 S4 1
C13 H8 N [ C13 H8 N, overall=33.19, db=0.00, mfg=66.38 ] C13 H8 N + 178.0664 1.399 33.19 (196.1004, 18564.57)(197.0976, 4172.22)(374.162, 1712.52) FindByMolecularFeature C13 H8 N 1
C13 H9 Cl3 N2 O13 S4 [ C13 H9 Cl3 N2 O13 S4, overall=23.80, db=0.00, mfg=47.61 ] C13 H9 Cl3 N2 O13 S4 + 633.808 0.882 23.8 (616.807, 8625.63)(634.8125, 7701.19) FindByMolecularFeature C13 H9 Cl3 N2 O13 S4 1
C14 H10 N O2 [ C14 H10 N O2, overall=23.65, db=0.00, mfg=47.29 ] C14 H10 N O2 + 224.0717 3.961 23.65 (225.0815, 1319.4)(242.1047, 3002.43) FindByMolecularFeature C14 H10 N O2 1
C14 H11 Cl N4 O10 [ C14 H11 Cl N4 O10, overall=43.94, db=0.00, mfg=87.88 ] C14 H11 Cl N4 O10 - 430.0162 4.412 43.94 (429.0089, 3877.97)(430.0126, 720.27)(431.0098, 1285.75)(475.0147, 1080.5) FindByMolecularFeature C14 H11 Cl N4 O10 1
C14 H11 N5 [ C14 H11 N5, overall=42.53, db=0.00, mfg=85.06 ] C14 H11 N5 + 249.1009 4.592 42.53 (272.0901, 11154.36)(273.0952, 2527.9)(250.1082, 43481.31)(251.1119, 7772.96) FindByMolecularFeature C14 H11 N5 1
C14 H11 S4 [ C14 H11 S4, overall=23.80, db=0.00, mfg=47.60 ] C14 H11 S4 - 306.975 3.681 23.8 (305.967, 1370.49)(351.9739, 1162.73) FindByMolecularFeature C14 H11 S4 1
C14 H12 N O4 [ C14 H12 N O4, overall=23.80, db=0.00, mfg=47.61 ] C14 H12 N O4 + 258.0747 1.616 23.8 (259.0809, 2048.05)(276.1104, 1432.13) FindByMolecularFeature C14 H12 N O4 1
C14 H13 N5 O [ C14 H13 N5 O, overall=23.78, db=0.00, mfg=47.57 ] C14 H13 N5 O + 267.1121 4.325 23.78 (290.1015, 3445.92)(268.1194, 12274.07) FindByMolecularFeature C14 H13 N5 O 1
C14 H15 N2 [ C14 H15 N2, overall=28.27, db=0.00, mfg=56.54 ] C14 H15 N2 + 211.1232 5.411 28.27 (212.1304, 6447.01)(213.1391, 1766.72) FindByMolecularFeature C14 H15 N2 1
C14 H15 N5 O [ C14 H15 N5 O, overall=23.80, db=0.00, mfg=47.60 ] C14 H15 N5 O + 269.1273 1.632 23.8 (270.135, 3205.52)(287.1596, 2019.79) FindByMolecularFeature C14 H15 N5 O 1
C14 H16 N [ C14 H16 N, overall=23.72, db=0.00, mfg=47.45 ] C14 H16 N + 198.1264 6.614 23.72 (221.1173, 1410.34)(216.1601, 6007.61) FindByMolecularFeature C14 H16 N 1
C14 H16 N11 O [ C14 H16 N11 O, overall=23.81, db=0.00, mfg=47.62 ] C14 H16 N11 O + 354.1535 3.142 23.81 (355.1612, 1637.05)(372.1864, 1423.69) FindByMolecularFeature C14 H16 N11 O 1
C14 H17 N2 [ C14 H17 N2, overall=22.76, db=0.00, mfg=45.52 ] C14 H17 N2 + 213.1412 7.22 22.76 (236.1291, 1604.87)(214.149, 1641.73) FindByMolecularFeature C14 H17 N2 1
C14 H18 N8 [ C14 H18 N8, overall=37.51, db=0.00, mfg=75.02 ] C14 H18 N8 + 298.1636 3.803 37.51 (321.1495, 1212.08)(299.1711, 8458.92)(300.1835, 1807.86) FindByMolecularFeature C14 H18 N8 1
C14 H19 N2 O2 [ C14 H19 N2 O2, overall=35.36, db=0.00, mfg=70.73 ] C14 H19 N2 O2 + 247.1458 3.198 35.36 (270.1353, 16746.42)(271.1377, 3833.36)(248.1504, 2793.3) FindByMolecularFeature C14 H19 N2 O2 1
C14 H19 N2 O3 [ C14 H19 N2 O3, overall=42.77, db=0.00, mfg=85.54 ] C14 H19 N2 O3 + 263.1398 1.568 42.77 (286.1291, 21050.9)(287.1319, 3751.66)(264.144, 1060.7) FindByMolecularFeature C14 H19 N2 O3 1
C14 H20 Cl O3 [ C14 H20 Cl O3, overall=23.81, db=0.00, mfg=47.62 ] C14 H20 Cl O3 + 271.1111 3.507 23.81 (272.1174, 2589.48)(560.2596, 1345.1) FindByMolecularFeature C14 H20 Cl O3 1
C14 H21 N5 O2 +3.164 [ C14 H21 N5 O2, overall=38.81, db=0.00, mfg=77.61 ] C14 H21 N5 O2 +3.164 + 291.1694 3.164 38.81 (292.1766, 5861.53)(293.1797, 1399.43) FindByMolecularFeature C14 H21 N5 O2 1
C14 H21 N8 O [ C14 H21 N8 O, overall=42.46, db=0.00, mfg=84.91 ] C14 H21 N8 O + 317.1844 10.012 42.46 (318.1917, 13891.39)(319.1946, 2640.5) FindByMolecularFeature C14 H21 N8 O 1
C14 H23 N O2 S +5.803 [ C14 H23 N O2 S, overall=47.52, db=0.00, mfg=95.03 ] C14 H23 N O2 S +5.803 + 269.1455 5.803 47.52 (270.1528, 47374.66)(271.156, 9148.78)(272.1534, 2929.53) FindByMolecularFeature C14 H23 N O2 S 1
C14 H23 N15 [ C14 H23 N15, overall=37.23, db=0.00, mfg=74.46 ] C14 H23 N15 + 401.2256 4.151 37.23 (402.2329, 4935.28)(403.2319, 1237.6) FindByMolecularFeature C14 H23 N15 1
C14 H24 N O4 [ C14 H24 N O4, overall=23.77, db=0.00, mfg=47.53 ] C14 H24 N O4 + 270.1696 1.623 23.77 (293.1596, 1812.45)(288.2033, 6981.89) FindByMolecularFeature C14 H24 N O4 1
C14 H24 N2 O9 S [ C14 H24 N2 O9 S, overall=23.81, db=0.00, mfg=47.62 ] C14 H24 N2 O9 S - 396.1162 3.42 23.81 (395.113, 893.59)(441.114, 5144.98) FindByMolecularFeature C14 H24 N2 O9 S 1
C14 H24 N4 O4 [ C14 H24 N4 O4, overall=49.07, db=0.00, mfg=98.15 ] C14 H24 N4 O4 + 312.1802 3.748 49.07 (335.17, 5245.23)(313.1874, 77807.34)(314.1904, 13891.18)(315.1887, 2631.02) FindByMolecularFeature C14 H24 N4 O4 1
C14 H26 Cl N12 O [ C14 H26 Cl N12 O, overall=23.81, db=0.00, mfg=47.62 ] C14 H26 Cl N12 O + 413.2041 1.395 23.81 (436.1933, 2184.01)(414.2115, 1532.23) FindByMolecularFeature C14 H26 Cl N12 O 1
C14 H27 N5 O4 [ C14 H27 N5 O4, overall=42.99, db=0.00, mfg=85.98 ] C14 H27 N5 O4 + 329.2065 3.882 42.99 (330.2138, 16234.66)(331.2164, 2919.77) FindByMolecularFeature C14 H27 N5 O4 1
C14 H28 N5 O3 S [ C14 H28 N5 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C14 H28 N5 O3 S + 346.1909 5.218 23.81 (364.2251, 1486.48)(710.4153, 1706.69) FindByMolecularFeature C14 H28 N5 O3 S 1
C14 H29 N10 O3 [ C14 H29 N10 O3, overall=37.04, db=0.00, mfg=74.08 ] C14 H29 N10 O3 - 385.2429 12.177 37.04 (384.2356, 2896.03)(385.2376, 792.12) FindByMolecularFeature C14 H29 N10 O3 1
C14 H29 N3 O2 +4.183 [ C14 H29 N3 O2, overall=43.11, db=0.00, mfg=86.21 ] C14 H29 N3 O2 +4.183 + 271.2265 4.183 43.11 (272.2337, 18677.35)(273.2364, 2965.39) FindByMolecularFeature C14 H29 N3 O2 1
C14 H3 Cl2 O13 S3 [ C14 H3 Cl2 O13 S3, overall=23.81, db=0.00, mfg=47.61 ] C14 H3 Cl2 O13 S3 + 544.8128 5.975 23.81 (545.8185, 1297.21)(562.8466, 387042.97)(563.8499, 54961.91)(564.8491, 3941.98) FindByMolecularFeature C14 H3 Cl2 O13 S3 1
C14 H3 Cl3 N4 O S5 [ C14 H3 Cl3 N4 O S5, overall=23.80, db=0.00, mfg=47.61 ] C14 H3 Cl3 N4 O S5 + 507.7976 6.507 23.8 (525.8315, 6206.1)(1033.6292, 1517.46) FindByMolecularFeature C14 H3 Cl3 N4 O S5 1
C14 H3 Cl3 S2 [ C14 H3 Cl3 S2, overall=23.81, db=0.00, mfg=47.62 ] C14 H3 Cl3 S2 - 339.8741 0.873 23.81 (738.7621, 2861.5)(338.8669, 1312.83) FindByMolecularFeature C14 H3 Cl3 S2 1
C14 H3 N2 O2 [ C14 H3 N2 O2, overall=42.61, db=0.00, mfg=85.23 ] C14 H3 N2 O2 - 231.0199 3.011 42.61 (230.0126, 11158.28)(231.0155, 1524.57) FindByMolecularFeature C14 H3 N2 O2 1
C14 H31 Cl N4 O2 [ C14 H31 Cl N4 O2, overall=42.72, db=0.00, mfg=85.44 ] C14 H31 Cl N4 O2 - 322.213 1.219 42.72 (321.2057, 3239.52)(322.2079, 778.79)(323.2029, 1200.98) FindByMolecularFeature C14 H31 Cl N4 O2 1
C14 H31 O3 S3 [ C14 H31 O3 S3, overall=23.81, db=0.00, mfg=47.61 ] C14 H31 O3 S3 + 343.1444 3.904 23.81 (366.1327, 3321.21)(344.1534, 1521.27) FindByMolecularFeature C14 H31 O3 S3 1
C14 H32 N O S [ C14 H32 N O S, overall=23.63, db=0.00, mfg=47.25 ] C14 H32 N O S + 262.22 10.363 23.63 (263.2257, 1372.95)(280.2546, 1910.7) FindByMolecularFeature C14 H32 N O S 1
C14 H32 N10 O6 [ C14 H32 N10 O6, overall=35.76, db=0.00, mfg=71.51 ] C14 H32 N10 O6 + 436.2513 6.274 35.76 (437.2559, 1192.56)(454.2851, 231301.05)(455.2881, 26448.23) FindByMolecularFeature C14 H32 N10 O6 1
C14 H4 O17 [ C14 H4 O17, overall=35.56, db=0.00, mfg=71.13 ] C14 H4 O17 + 443.9462 6.495 35.56 (444.9535, 16583.93)(445.9572, 1639.79) FindByMolecularFeature C14 H4 O17 1
C14 H5 Cl O3 S4 [ C14 H5 Cl O3 S4, overall=23.81, db=0.00, mfg=47.62 ] C14 H5 Cl O3 S4 + 383.8788 0.887 23.81 (384.8842, 5175.16)(768.7693, 5074.68) FindByMolecularFeature C14 H5 Cl O3 S4 1
C14 H5 Cl3 N5 O10 S4 [ C14 H5 Cl3 N5 O10 S4, overall=23.81, db=0.00, mfg=47.62 ] C14 H5 Cl3 N5 O10 S4 + 635.8032 0.889 23.81 (618.802, 10096.44)(636.8058, 4580.45) FindByMolecularFeature C14 H5 Cl3 N5 O10 S4 1
C14 H7 Cl3 O9 S5 [ C14 H7 Cl3 O9 S5, overall=23.81, db=0.00, mfg=47.61 ] C14 H7 Cl3 O9 S5 - 583.7728 0.876 23.81 (582.7687, 1534.93)(564.7543, 6338.78) FindByMolecularFeature C14 H7 Cl3 O9 S5 1
C14 H9 Cl3 O15 S4 [ C14 H9 Cl3 O15 S4, overall=23.81, db=0.00, mfg=47.62 ] C14 H9 Cl3 O15 S4 + 649.7873 0.883 23.81 (672.7756, 6281.86)(650.7963, 3530.88) FindByMolecularFeature C14 H9 Cl3 O15 S4 1
C14:5n-1,3,5,7,9 C14:5n-1,3,5,7,9 [ C14 H18 O2, overall=57.66, db=57.66, Lipid ID=LMFA01030258, METLIN ID=73933 ] C14:5n-1,3,5,7,9 + 236.1417 6.274 57.66 (219.1388, 7311.22)(220.1522, 1251.19)(237.1474, 1272.4) FindByMolecularFeature C14 H18 O2 1 LMFA01030258
C14:5n-1,3,5,7,9 +1.325 C14:5n-1,3,5,7,9 [ C14 H18 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030258, METLIN ID=73933 ] C14:5n-1,3,5,7,9 +1.325 + 218.1298 1.325 47.62 (241.1199, 5623.53)(219.1356, 2771.33) FindByMolecularFeature C14 H18 O2 1 LMFA01030258
C14:5n-1,3,5,7,9 +6.273 C14:5n-1,3,5,7,9 [ C14 H18 O2, overall=51.36, db=51.36, Lipid ID=LMFA01030258, METLIN ID=73933 ] C14:5n-1,3,5,7,9 +6.273 + 218.1314 6.273 51.36 (219.1387, 6184.64)(220.1515, 1277.65) FindByMolecularFeature C14 H18 O2 1 LMFA01030258
C14:5n-1,3,5,7,9 +6.518 C14:5n-1,3,5,7,9 [ C14 H18 O2, overall=47.51, db=47.51, Lipid ID=LMFA01030258, METLIN ID=73933 ] C14:5n-1,3,5,7,9 +6.518 + 201.1051 6.518 47.51 (219.1378, 2100.56)(420.2483, 1806.01) FindByMolecularFeature C14 H18 O2 1 LMFA01030258
C15 Cl O S2 [ C15 Cl O S2, overall=23.81, db=0.00, mfg=47.62 ] C15 Cl O S2 + 294.9073 0.886 23.81 (312.9417, 8973.27)(607.8414, 1485.01) FindByMolecularFeature C15 Cl O S2 1
C15 H Cl3 N3 O11 S5 [ C15 H Cl3 N3 O11 S5, overall=23.74, db=0.00, mfg=47.48 ] C15 H Cl3 N3 O11 S5 + 663.7275 6.505 23.74 (664.7356, 6397.98)(681.757, 2040.57) FindByMolecularFeature C15 H Cl3 N3 O11 S5 1
C15 H10 N3 O4 S2 [ C15 H10 N3 O4 S2, overall=48.06, db=0.00, mfg=96.12 ] C15 H10 N3 O4 S2 - 360.0112 3.264 48.06 (359.0035, 1834.38)(405.0094, 33280.09)(406.0112, 6184.66)(407.009, 3365.18) FindByMolecularFeature C15 H10 N3 O4 S2 1
C15 H13 N2 O2 [ C15 H13 N2 O2, overall=23.81, db=0.00, mfg=47.62 ] C15 H13 N2 O2 + 253.0985 3.516 23.81 (276.0898, 2264.55)(254.105, 3808.69) FindByMolecularFeature C15 H13 N2 O2 1
C15 H16 Cl O [ C15 H16 Cl O, overall=23.34, db=0.00, mfg=46.67 ] C15 H16 Cl O + 247.0885 1.397 23.34 (517.1664, 2235.06)(265.1223, 3292.66) FindByMolecularFeature C15 H16 Cl O 1
C15 H18 S2 [ C15 H18 S2, overall=23.81, db=0.00, mfg=47.62 ] C15 H18 S2 + 262.0843 5.201 23.81 (263.0903, 1559.78)(280.1188, 2877.93) FindByMolecularFeature C15 H18 S2 1
C15 H2 Cl O15 S5 [ C15 H2 Cl O15 S5, overall=23.81, db=0.00, mfg=47.61 ] C15 H2 Cl O15 S5 + 616.7687 6.972 23.81 (617.7758, 2260.1)(1234.545, 1572.16) FindByMolecularFeature C15 H2 Cl O15 S5 1
C15 H2 Cl2 O15 S5 [ C15 H2 Cl2 O15 S5, overall=23.76, db=0.00, mfg=47.52 ] C15 H2 Cl2 O15 S5 - 651.7402 0.875 23.76 (650.7299, 2474.79)(710.7554, 5416.27) FindByMolecularFeature C15 H2 Cl2 O15 S5 1
C15 H2 N O3 [ C15 H2 N O3, overall=41.68, db=0.00, mfg=83.36 ] C15 H2 N O3 - 244.0042 5.069 41.68 (242.9969, 4051.28)(243.9997, 761.41) FindByMolecularFeature C15 H2 N O3 1
C15 H2 N3 O12 S [ C15 H2 N3 O12 S, overall=33.73, db=0.00, mfg=67.46 ] C15 H2 N3 O12 S + 447.9363 6.285 33.73 (448.9436, 13218.55)(449.9484, 1934.35) FindByMolecularFeature C15 H2 N3 O12 S 1
C15 H20 Cl N O [ C15 H20 Cl N O, overall=23.80, db=0.00, mfg=47.59 ] C15 H20 Cl N O + 265.1232 1.62 23.8 (288.1124, 3306.64)(266.1307, 1136.08) FindByMolecularFeature C15 H20 Cl N O 1
C15 H20 N3 [ C15 H20 N3, overall=23.58, db=0.00, mfg=47.16 ] C15 H20 N3 + 242.163 1.398 23.58 (265.1546, 3059.57)(260.1962, 10123.01) FindByMolecularFeature C15 H20 N3 1
C15 H20 N4 [ C15 H20 N4, overall=23.36, db=0.00, mfg=46.73 ] C15 H20 N4 + 256.1676 8.35 23.36 (535.3225, 1457.39)(257.1756, 2725.91)(274.2007, 1569.87) FindByMolecularFeature C15 H20 N4 1
C15 H20 N4 O [ C15 H20 N4 O, overall=29.92, db=0.00, mfg=59.84 ] C15 H20 N4 O + 272.1627 7.269 29.92 (295.1519, 4363.67)(296.1564, 1445.16)(290.1966, 2530.42) FindByMolecularFeature C15 H20 N4 O 1
C15 H20 N4 O2 [ C15 H20 N4 O2, overall=23.80, db=0.00, mfg=47.61 ] C15 H20 N4 O2 + 288.1582 6.467 23.8 (311.1467, 1569.68)(306.1924, 2139.25) FindByMolecularFeature C15 H20 N4 O2 1
C15 H20 S [ C15 H20 S, overall=34.52, db=0.00, mfg=69.04 ] C15 H20 S + 232.1286 4.707 34.52 (233.1362, 5345.27)(234.1358, 975.82)(465.263, 2330.14) FindByMolecularFeature C15 H20 S 1
C15 H21 N2 O3 S [ C15 H21 N2 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C15 H21 N2 O3 S + 309.1271 1.625 23.81 (310.1342, 2549.41)(327.1611, 2453.19) FindByMolecularFeature C15 H21 N2 O3 S 1
C15 H21 N5 O2 [ C15 H21 N5 O2, overall=42.64, db=0.00, mfg=85.29 ] C15 H21 N5 O2 + 303.17 4.397 42.64 (304.1773, 9616.3)(305.1794, 1635.98) FindByMolecularFeature C15 H21 N5 O2 1
C15 H21 N5 O3 S [ C15 H21 N5 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C15 H21 N5 O3 S + 351.1353 0.959 23.81 (334.1316, 2585.24)(374.1257, 1728.93)(352.1425, 1367.53) FindByMolecularFeature C15 H21 N5 O3 S 1
C15 H22 Cl N3 O3 [ C15 H22 Cl N3 O3, overall=23.81, db=0.00, mfg=47.62 ] C15 H22 Cl N3 O3 + 327.1364 1.621 23.81 (328.1447, 2555.05)(345.1688, 2304.08) FindByMolecularFeature C15 H22 Cl N3 O3 1
C15 H23 N5 [ C15 H23 N5, overall=23.80, db=0.00, mfg=47.60 ] C15 H23 N5 + 273.1966 13.737 23.8 (296.1845, 1760.93)(547.4041, 1510.29) FindByMolecularFeature C15 H23 N5 1
C15 H24 N4 O [ C15 H24 N4 O, overall=38.30, db=0.00, mfg=76.60 ] C15 H24 N4 O + 276.1939 6.127 38.3 (259.1907, 4808.69)(260.1933, 1251.11)(299.1829, 14549.85)(300.1896, 2643.68)(277.2014, 7341.58) FindByMolecularFeature C15 H24 N4 O 1
C15 H24 N5 O4 [ C15 H24 N5 O4, overall=23.81, db=0.00, mfg=47.61 ] C15 H24 N5 O4 + 338.1827 1.401 23.81 (361.1719, 5881.42)(356.2166, 3507.66) FindByMolecularFeature C15 H24 N5 O4 1
C15 H25 N12 O5 [ C15 H25 N12 O5, overall=31.18, db=0.00, mfg=62.36 ] C15 H25 N12 O5 + 453.208 11.697 31.18 (454.2159, 3392.49)(907.4219, 3636.87)(908.4246, 2041.85) FindByMolecularFeature C15 H25 N12 O5 1
C15 H25 N2 O3 [ C15 H25 N2 O3, overall=38.94, db=0.00, mfg=77.88 ] C15 H25 N2 O3 + 281.1858 3.708 38.94 (282.1931, 7728.71)(283.1975, 1724.95) FindByMolecularFeature C15 H25 N2 O3 1
C15 H27 Cl N12 S5 [ C15 H27 Cl N12 S5, overall=34.15, db=0.00, mfg=68.30 ] C15 H27 Cl N12 S5 - 570.0782 5.03 34.15 (569.0709, 1556.89)(570.0684, 562.11)(571.0657, 1064.9) FindByMolecularFeature C15 H27 Cl N12 S5 1
C15 H27 N O6 [ C15 H27 N O6, overall=44.81, db=0.00, mfg=89.62 ] C15 H27 N O6 + 317.1842 4.682 44.81 (318.1915, 54825.64)(319.1944, 9886.2)(320.2013, 3750.16) FindByMolecularFeature C15 H27 N O6 1
C15 H28 N S [ C15 H28 N S, overall=30.88, db=0.00, mfg=61.75 ] C15 H28 N S + 254.1924 9.472 30.88 (277.1821, 6186.51)(278.1881, 1501.94)(272.2229, 1495.63) FindByMolecularFeature C15 H28 N S 1
C15 H28 O12 +2.784 [ C15 H28 O12, overall=49.19, db=0.00, mfg=98.38 ] C15 H28 O12 +2.784 + 400.158 2.784 49.19 (423.1472, 38552.34)(424.1508, 7297.59)(425.1528, 2109.81)(401.1649, 2150.37) FindByMolecularFeature C15 H28 O12 1
C15 H28 O12 +3.039 [ C15 H28 O12, overall=49.88, db=0.00, mfg=99.76 ] C15 H28 O12 +3.039 + 400.1583 3.039 49.88 (423.1475, 162563.6)(424.1508, 27746.99)(425.153, 5683.58)(823.3055, 2328.02)(401.1657, 11770.73)(402.1696, 2046.58)(418.1918, 18411.34)(419.1942, 3449.83) FindByMolecularFeature C15 H28 O12 1
C15 H28 S2 [ C15 H28 S2, overall=23.80, db=0.00, mfg=47.60 ] C15 H28 S2 + 272.1629 7.157 23.8 (255.1586, 1211.84)(295.1524, 4917.55)(273.1707, 1795.67)(290.1967, 2874.52) FindByMolecularFeature C15 H28 S2 1
C15 H29 Cl2 O10 [ C15 H29 Cl2 O10, overall=23.81, db=0.00, mfg=47.62 ] C15 H29 Cl2 O10 + 439.1145 7.014 23.81 (462.103, 1968.63)(457.1486, 2740.4) FindByMolecularFeature C15 H29 Cl2 O10 1
C15 H29 N O2 [ C15 H29 N O2, overall=23.77, db=0.00, mfg=47.53 ] C15 H29 N O2 + 255.2202 10.077 23.77 (278.2089, 1633.26)(256.2277, 1946.7) FindByMolecularFeature C15 H29 N O2 1
C15 H29 N13 [ C15 H29 N13, overall=39.46, db=0.00, mfg=78.91 ] C15 H29 N13 - 391.2664 8.11 39.46 (390.2591, 5272.71)(391.2623, 1401.34) FindByMolecularFeature C15 H29 N13 1
C15 H30 N8 O2 [ C15 H30 N8 O2, overall=31.84, db=0.00, mfg=63.68 ] C15 H30 N8 O2 + 354.2501 9.723 31.84 (355.2574, 4209.02)(356.2573, 1296.8) FindByMolecularFeature C15 H30 N8 O2 1
C15 H30 O12 [ C15 H30 O12, overall=48.54, db=0.00, mfg=97.08 ] C15 H30 O12 + 402.1732 1.619 48.54 (425.1623, 39093.07)(426.1658, 7207.51)(427.1705, 2107.32)(403.1837, 2680.78) FindByMolecularFeature C15 H30 O12 1
C15 H30 O9 [ C15 H30 O9, overall=47.49, db=0.00, mfg=94.99 ] C15 H30 O9 + 354.189 4.175 47.49 (377.1784, 44042.66)(378.182, 8296.48)(379.185, 3068.29)(372.2223, 10416.1)(373.2215, 2336.26) FindByMolecularFeature C15 H30 O9 1
C15 H31 Cl N2 O [ C15 H31 Cl N2 O, overall=35.99, db=0.00, mfg=71.98 ] C15 H31 Cl N2 O + 290.2131 7.158 35.99 (291.2203, 5916.38)(292.2208, 1595.13)(293.2149, 2455.3) FindByMolecularFeature C15 H31 Cl N2 O 1
C15 H31 N S2 [ C15 H31 N S2, overall=23.57, db=0.00, mfg=47.13 ] C15 H31 N S2 + 289.1891 5.565 23.57 (312.1772, 1796.14)(290.1967, 3622.89) FindByMolecularFeature C15 H31 N S2 1
C15 H31 O4 S2 [ C15 H31 O4 S2, overall=36.11, db=0.00, mfg=72.23 ] C15 H31 O4 S2 + 339.1688 3.881 36.11 (362.1623, 1363.76)(357.2021, 10770.97)(358.2044, 2762.54)(359.1912, 2381.16) FindByMolecularFeature C15 H31 O4 S2 1
C15 H32 N2 O [ C15 H32 N2 O, overall=42.84, db=0.00, mfg=85.67 ] C15 H32 N2 O + 256.2519 7.442 42.84 (257.2591, 11624.6)(258.2629, 2005.67) FindByMolecularFeature C15 H32 N2 O 1
C15 H32 N2 O2 [ C15 H32 N2 O2, overall=42.84, db=0.00, mfg=85.67 ] C15 H32 N2 O2 + 272.2469 4.827 42.84 (273.2542, 41817.74)(274.2575, 7123.93) FindByMolecularFeature C15 H32 N2 O2 1
C15 H32 N3 O7 [ C15 H32 N3 O7, overall=23.81, db=0.00, mfg=47.62 ] C15 H32 N3 O7 + 366.2236 1.395 23.81 (389.2113, 1696.94)(367.2313, 2798.89) FindByMolecularFeature C15 H32 N3 O7 1
C15 H32 N4 O2 [ C15 H32 N4 O2, overall=42.01, db=0.00, mfg=84.02 ] C15 H32 N4 O2 + 300.253 1.399 42.01 (301.2603, 10098.31)(302.2623, 2025.21) FindByMolecularFeature C15 H32 N4 O2 1
C15 H32 N4 O2 +1.619 [ C15 H32 N4 O2, overall=43.07, db=0.00, mfg=86.13 ] C15 H32 N4 O2 +1.619 + 300.2526 1.619 43.07 (301.2599, 9028.75)(302.263, 1738.75) FindByMolecularFeature C15 H32 N4 O2 1
C15 H32 O3 +12.173 [ C15 H32 O3, overall=23.29, db=0.00, mfg=46.57 ] C15 H32 O3 +12.173 + 260.2357 12.173 23.29 (283.2249, 1517.64)(261.2431, 1231.53) FindByMolecularFeature C15 H32 O3 1
C15 H33 N13 O4 [ C15 H33 N13 O4, overall=42.17, db=0.00, mfg=84.33 ] C15 H33 N13 O4 + 459.2778 5.841 42.17 (460.2851, 14104.61)(461.2865, 2730.0) FindByMolecularFeature C15 H33 N13 O4 1
C15 H34 N3 O3 S2 [ C15 H34 N3 O3 S2, overall=23.80, db=0.00, mfg=47.59 ] C15 H34 N3 O3 S2 + 368.2049 5.312 23.8 (386.2393, 2661.02)(387.2443, 1231.17)(754.442, 1919.95) FindByMolecularFeature C15 H34 N3 O3 S2 1
C15 H35 N10 O6 [ C15 H35 N10 O6, overall=31.12, db=0.00, mfg=62.24 ] C15 H35 N10 O6 + 451.2749 5.925 31.12 (452.2822, 33041.05)(453.2843, 2312.15) FindByMolecularFeature C15 H35 N10 O6 1
C15 H37 Cl N11 O4 S2 [ C15 H37 Cl N11 O4 S2, overall=23.81, db=0.00, mfg=47.61 ] C15 H37 Cl N11 O4 S2 - 534.2198 9.706 23.81 (533.214, 1104.16)(534.2077, 652.16)(535.194, 831.09)(593.2299, 812.31) FindByMolecularFeature C15 H37 Cl N11 O4 S2 1
C15 H37 N4 O2 [ C15 H37 N4 O2, overall=34.33, db=0.00, mfg=68.67 ] C15 H37 N4 O2 + 305.2929 12.597 34.33 (306.3002, 4710.63)(307.3023, 1271.23) FindByMolecularFeature C15 H37 N4 O2 1
C15 H5 Cl N3 O17 -13.108 [ C15 H5 Cl N3 O17, overall=44.71, db=0.00, mfg=89.42 ] C15 H5 Cl N3 O17 -13.108 - 533.9314 13.108 44.71 (532.9241, 9527.02)(533.9269, 905.11)(534.9218, 3198.23)(535.9264, 658.45) FindByMolecularFeature C15 H5 Cl N3 O17 1
C15 H5 Cl O16 S3 [ C15 H5 Cl O16 S3, overall=40.74, db=0.00, mfg=81.49 ] C15 H5 Cl O16 S3 - 571.8429 0.875 40.74 (570.8357, 16699.1)(571.8392, 1976.67)(572.8303, 6326.48) FindByMolecularFeature C15 H5 Cl O16 S3 1
C15 H5 N2 O2 [ C15 H5 N2 O2, overall=37.82, db=0.00, mfg=75.64 ] C15 H5 N2 O2 - 245.0354 3.157 37.82 (244.0281, 3212.28)(245.0303, 774.07) FindByMolecularFeature C15 H5 N2 O2 1
C15 H7 Cl3 N2 O4 S2 [ C15 H7 Cl3 N2 O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C15 H7 Cl3 N2 O4 S2 - 447.8914 0.873 23.81 (446.884, 4376.25)(492.8908, 652.56) FindByMolecularFeature C15 H7 Cl3 N2 O4 S2 1
C15 H9 Cl N2 O2 S2 [ C15 H9 Cl N2 O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C15 H9 Cl N2 O2 S2 - 347.9802 3.666 23.81 (346.9721, 722.46)(392.9786, 2410.09) FindByMolecularFeature C15 H9 Cl N2 O2 S2 1
C15 H9 Cl3 N2 O16 S2 [ C15 H9 Cl3 N2 O16 S2, overall=23.81, db=0.00, mfg=47.62 ] C15 H9 Cl3 N2 O16 S2 + 641.8425 0.88 23.81 (624.8426, 7964.81)(642.8465, 9463.2) FindByMolecularFeature C15 H9 Cl3 N2 O16 S2 1
C16 H Cl N2 O13 S2 [ C16 H Cl N2 O13 S2, overall=41.24, db=0.00, mfg=82.47 ] C16 H Cl N2 O13 S2 - 527.8615 0.871 41.24 (526.8542, 14285.64)(527.8572, 1430.13)(528.8519, 5688.74) FindByMolecularFeature C16 H Cl N2 O13 S2 1
C16 H Cl3 N O9 S5 [ C16 H Cl3 N O9 S5, overall=23.70, db=0.00, mfg=47.40 ] C16 H Cl3 N O9 S5 - 615.7288 0.878 23.7 (614.7244, 4171.85)(596.7102, 13574.85) FindByMolecularFeature C16 H Cl3 N O9 S5 1
C16 H Cl3 O S [ C16 H Cl3 O S, overall=23.81, db=0.00, mfg=47.62 ] C16 H Cl3 O S - 345.8818 0.874 23.81 (344.8769, 1015.92)(390.8796, 5388.19) FindByMolecularFeature C16 H Cl3 O S 1
C16 H Cl3 O9 S4 [ C16 H Cl3 O9 S4, overall=22.90, db=0.00, mfg=45.81 ] C16 H Cl3 O9 S4 - 569.7565 0.877 22.9 (1138.5162, 1037.14)(568.7486, 5801.76) FindByMolecularFeature C16 H Cl3 O9 S4 1
C16 H10 N8 O [ C16 H10 N8 O, overall=36.23, db=0.00, mfg=72.47 ] C16 H10 N8 O + 330.0954 1.209 36.23 (331.103, 11200.29)(332.1106, 2479.38)(348.1272, 3060.13) FindByMolecularFeature C16 H10 N8 O 1
C16 H12 N3 O6 S2 [ C16 H12 N3 O6 S2, overall=47.98, db=0.00, mfg=95.96 ] C16 H12 N3 O6 S2 - 406.0166 3.262 47.98 (405.0093, 21035.77)(406.0109, 4406.06)(407.0091, 2424.28) FindByMolecularFeature C16 H12 N3 O6 S2 1
C16 H17 Cl N15 O5 S [ C16 H17 Cl N15 O5 S, overall=41.45, db=0.00, mfg=82.90 ] C16 H17 Cl N15 O5 S + 566.0943 3.083 41.45 (567.1016, 5198.97)(568.1024, 1427.51)(569.1011, 2391.9) FindByMolecularFeature C16 H17 Cl N15 O5 S 1
C16 H17 N O5 [ C16 H17 N O5, overall=43.52, db=0.00, mfg=87.05 ] C16 H17 N O5 + 303.1117 5.944 43.52 (304.1223, 3203.19)(321.1452, 13639.12)(322.1497, 2291.66)(323.1498, 1054.66) FindByMolecularFeature C16 H17 N O5 1
C16 H17 N2 O3 +3.035 [ C16 H17 N2 O3, overall=34.97, db=0.00, mfg=69.94 ] C16 H17 N2 O3 +3.035 + 285.1251 3.035 34.97 (286.1324, 12800.09)(287.1354, 3918.88)(288.1375, 2185.88)(303.1578, 1582.79) FindByMolecularFeature C16 H17 N2 O3 1
C16 H17 N3 [ C16 H17 N3, overall=42.53, db=0.00, mfg=85.07 ] C16 H17 N3 + 251.1414 4.969 42.53 (252.1473, 1851.27)(269.1755, 10277.08)(270.1784, 2105.82) FindByMolecularFeature C16 H17 N3 1
C16 H17 N8 [ C16 H17 N8, overall=23.78, db=0.00, mfg=47.56 ] C16 H17 N8 + 321.1574 4.212 23.78 (344.1467, 1322.32)(339.1912, 5609.95)(340.1899, 1858.14)(341.1838, 4272.58)(342.1861, 1528.47) FindByMolecularFeature C16 H17 N8 1
C16 H18 N S2 [ C16 H18 N S2, overall=23.81, db=0.00, mfg=47.62 ] C16 H18 N S2 + 288.0854 1.64 23.81 (289.0919, 3687.71)(306.1219, 2144.94) FindByMolecularFeature C16 H18 N S2 1
C16 H2 Cl2 N2 O6 S5 [ C16 H2 Cl2 N2 O6 S5, overall=21.85, db=0.00, mfg=43.69 ] C16 H2 Cl2 N2 O6 S5 - 547.7895 0.907 21.85 (546.7822, 1788.5)(547.7824, 751.53)(548.7715, 1895.51) FindByMolecularFeature C16 H2 Cl2 N2 O6 S5 1
C16 H2 Cl2 O16 S5 [ C16 H2 Cl2 O16 S5, overall=27.09, db=0.00, mfg=54.19 ] C16 H2 Cl2 O16 S5 + 679.731 0.891 27.09 (680.7383, 5746.18)(681.7569, 2334.23)(682.728, 5038.42) FindByMolecularFeature C16 H2 Cl2 O16 S5 1
C16 H2 Cl3 O S5 [ C16 H2 Cl3 O S5, overall=23.77, db=0.00, mfg=47.53 ] C16 H2 Cl3 O S5 + 474.7764 6.392 23.77 (492.8111, 2802.67)(967.5851, 3565.6)(968.5879, 2329.46) FindByMolecularFeature C16 H2 Cl3 O S5 1
C16 H20 N9 [ C16 H20 N9, overall=36.85, db=0.00, mfg=73.70 ] C16 H20 N9 + 338.1834 4.28 36.85 (339.1881, 2437.02)(356.2177, 12762.38)(357.2183, 3569.62) FindByMolecularFeature C16 H20 N9 1
C16 H20 N9 +6.333 [ C16 H20 N9, overall=37.20, db=0.00, mfg=74.40 ] C16 H20 N9 +6.333 + 338.1838 6.333 37.2 (361.173, 3042.15)(339.1911, 6436.55)(340.1926, 1833.34) FindByMolecularFeature C16 H20 N9 1
C16 H21 N S [ C16 H21 N S, overall=28.29, db=0.00, mfg=56.57 ] C16 H21 N S + 259.1413 1.357 28.29 (260.1483, 6565.71)(261.1462, 1891.46)(277.1758, 4707.93) FindByMolecularFeature C16 H21 N S 1
C16 H21 N11 O8 [ C16 H21 N11 O8, overall=35.90, db=0.00, mfg=71.79 ] C16 H21 N11 O8 + 495.1575 1.066 35.9 (496.1648, 5635.69)(497.1647, 1592.48) FindByMolecularFeature C16 H21 N11 O8 1
C16 H22 N2 O4 +5.907 [ C16 H22 N2 O4, overall=41.03, db=0.00, mfg=82.06 ] C16 H22 N2 O4 +5.907 + 306.1587 5.907 41.03 (329.1483, 2106.86)(307.1659, 10069.63)(308.1689, 2501.68)(309.1619, 635.89) FindByMolecularFeature C16 H22 N2 O4 1
C16 H22 N4 O18 [ C16 H22 N4 O18, overall=29.88, db=0.00, mfg=59.76 ] C16 H22 N4 O18 + 558.0931 6.599 29.88 (559.1004, 17594.21)(560.0995, 1165.07) FindByMolecularFeature C16 H22 N4 O18 1
C16 H23 N2 O3 [ C16 H23 N2 O3, overall=42.04, db=0.00, mfg=84.08 ] C16 H23 N2 O3 + 291.1712 6.377 42.04 (314.1604, 7709.91)(315.1646, 1314.38)(309.2055, 1485.53) FindByMolecularFeature C16 H23 N2 O3 1
C16 H26 Cl N4 S2 [ C16 H26 Cl N4 S2, overall=40.74, db=0.00, mfg=81.48 ] C16 H26 Cl N4 S2 - 373.1283 6.436 40.74 (372.1211, 2947.22)(373.125, 860.6)(374.1191, 1389.94) FindByMolecularFeature C16 H26 Cl N4 S2 1
C16 H28 N4 [ C16 H28 N4, overall=39.26, db=0.00, mfg=78.51 ] C16 H28 N4 + 276.2312 5.849 39.26 (277.2385, 7982.47)(278.2448, 1527.65) FindByMolecularFeature C16 H28 N4 1
C16 H29 Cl S [ C16 H29 Cl S, overall=23.80, db=0.00, mfg=47.60 ] C16 H29 Cl S + 288.1684 5.222 23.8 (289.1774, 1794.89)(306.2016, 2690.7) FindByMolecularFeature C16 H29 Cl S 1
C16 H29 Cl3 N S4 [ C16 H29 Cl3 N S4, overall=23.81, db=0.00, mfg=47.62 ] C16 H29 Cl3 N S4 + 468.0251 3.684 23.81 (491.0141, 1826.36)(469.0324, 4278.01) FindByMolecularFeature C16 H29 Cl3 N S4 1
C16 H29 O7 S2 [ C16 H29 O7 S2, overall=43.50, db=0.00, mfg=87.01 ] C16 H29 O7 S2 + 397.1348 3.557 43.5 (420.1245, 1226.95)(398.142, 10311.78)(399.1456, 1838.85)(400.1484, 1503.3) FindByMolecularFeature C16 H29 O7 S2 1
C16 H3 Cl N2 O11 S3 [ C16 H3 Cl N2 O11 S3, overall=34.21, db=0.00, mfg=68.42 ] C16 H3 Cl N2 O11 S3 - 529.8582 0.872 34.21 (528.8509, 5556.6)(529.8586, 656.26)(530.8449, 1938.72) FindByMolecularFeature C16 H3 Cl N2 O11 S3 1
C16 H31 N2 O2 [ C16 H31 N2 O2, overall=34.59, db=0.00, mfg=69.18 ] C16 H31 N2 O2 + 283.2395 5.57 34.59 (284.2468, 44085.21)(285.2515, 5021.8) FindByMolecularFeature C16 H31 N2 O2 1
C16 H31 N2 O2 +6.337 [ C16 H31 N2 O2, overall=33.60, db=0.00, mfg=67.21 ] C16 H31 N2 O2 +6.337 + 283.2395 6.337 33.6 (284.2467, 49277.46)(285.2501, 4314.16) FindByMolecularFeature C16 H31 N2 O2 1
C16 H32 N5 O2 S [ C16 H32 N5 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C16 H32 N5 O2 S + 358.2275 4.983 23.81 (381.2169, 1227.1)(359.2348, 4917.82) FindByMolecularFeature C16 H32 N5 O2 S 1
C16 H33 Cl N3 O12 [ C16 H33 Cl N3 O12, overall=48.73, db=0.00, mfg=97.46 ] C16 H33 Cl N3 O12 - 494.1755 3.264 48.73 (493.1682, 12835.5)(494.172, 2579.26)(495.1659, 4394.87)(496.1701, 1114.51) FindByMolecularFeature C16 H33 Cl N3 O12 1
C16 H35 Cl N8 [ C16 H35 Cl N8, overall=23.81, db=0.00, mfg=47.61 ] C16 H35 Cl N8 + 374.267 7.148 23.81 (397.2565, 3096.51)(375.2739, 2462.99) FindByMolecularFeature C16 H35 Cl N8 1
C16 H35 N O3 [ C16 H35 N O3, overall=23.80, db=0.00, mfg=47.60 ] C16 H35 N O3 + 289.2632 11.805 23.8 (312.2533, 1833.53)(290.2689, 1552.59) FindByMolecularFeature C16 H35 N O3 1
C16 H35 N11 O5 [ C16 H35 N11 O5, overall=41.62, db=0.00, mfg=83.24 ] C16 H35 N11 O5 - 461.2822 10.613 41.62 (460.275, 7278.8)(461.2785, 1569.35) FindByMolecularFeature C16 H35 N11 O5 1
C16 H36 N O6 [ C16 H36 N O6, overall=30.45, db=0.00, mfg=60.90 ] C16 H36 N O6 + 338.2539 9.734 30.45 (339.2611, 3964.46)(340.2663, 1303.48) FindByMolecularFeature C16 H36 N O6 1
C16 H37 N6 O13 S [ C16 H37 N6 O13 S, overall=23.81, db=0.00, mfg=47.62 ] C16 H37 N6 O13 S + 553.2139 3.09 23.81 (576.203, 2360.84)(554.2212, 2347.18) FindByMolecularFeature C16 H37 N6 O13 S 1
C16 H4 N3 O10 [ C16 H4 N3 O10, overall=39.87, db=0.00, mfg=79.74 ] C16 H4 N3 O10 - 397.9897 6.441 39.87 (396.9825, 4806.8)(397.9848, 1077.36) FindByMolecularFeature C16 H4 N3 O10 1
C16 H43 N10 O5 S5 [ C16 H43 N10 O5 S5, overall=40.16, db=0.00, mfg=80.32 ] C16 H43 N10 O5 S5 - 615.1999 1.368 40.16 (614.1926, 3207.18)(615.196, 826.09)(616.2062, 888.03) FindByMolecularFeature C16 H43 N10 O5 S5 1
C16 H6 N2 O S [ C16 H6 N2 O S, overall=23.80, db=0.00, mfg=47.61 ] C16 H6 N2 O S - 274.0218 0.965 23.8 (273.0164, 4039.47)(333.034, 2868.84)(319.0185, 2633.11) FindByMolecularFeature C16 H6 N2 O S 1
C16 H7 Cl3 O8 S [ C16 H7 Cl3 O8 S, overall=23.81, db=0.00, mfg=47.62 ] C16 H7 Cl3 O8 S + 463.8905 0.881 23.81 (446.8858, 6313.34)(464.9, 2880.37) FindByMolecularFeature C16 H7 Cl3 O8 S 1
C16 H7 N2 [ C16 H7 N2, overall=39.30, db=0.00, mfg=78.59 ] C16 H7 N2 + 227.0623 4.465 39.3 (250.0512, 2989.51)(228.0697, 8160.55)(229.0723, 1437.93) FindByMolecularFeature C16 H7 N2 1
C16 H7 N2 O2 [ C16 H7 N2 O2, overall=38.85, db=0.00, mfg=77.69 ] C16 H7 N2 O2 - 259.0512 3.542 38.85 (258.0439, 8122.19)(259.0469, 961.74) FindByMolecularFeature C16 H7 N2 O2 1
C16 H9 Cl N3 O12 S2 [ C16 H9 Cl N3 O12 S2, overall=43.05, db=0.00, mfg=86.11 ] C16 H9 Cl N3 O12 S2 - 533.9312 13.718 43.05 (532.9239, 4857.81)(533.9274, 1030.83)(534.9221, 2387.98) FindByMolecularFeature C16 H9 Cl N3 O12 S2 1
C16 H9 N2 [ C16 H9 N2, overall=38.17, db=0.00, mfg=76.35 ] C16 H9 N2 + 229.0781 3.647 38.17 (230.0854, 16954.59)(231.0876, 3481.47) FindByMolecularFeature C16 H9 N2 1
C16:4n-4,8,10,14 +7.981 C16:4n-4,8,10,14 [ C16 H24 O2, overall=78.89, db=78.89, Lipid ID=LMFA01030280, METLIN ID=73954 ] C16:4n-4,8,10,14 +7.981 + 248.1781 7.981 78.89 (249.1854, 15304.42)(250.1882, 3535.02) FindByMolecularFeature C16 H24 O2 1 LMFA01030280
C17 H Cl O7 S5 [ C17 H Cl O7 S5, overall=23.81, db=0.00, mfg=47.61 ] C17 H Cl O7 S5 + 511.8014 12.365 23.81 (529.8352, 4357.94)(1041.6364, 2774.5) FindByMolecularFeature C17 H Cl O7 S5 1
C17 H Cl3 N3 O14 S5 [ C17 H Cl3 N3 O14 S5, overall=23.81, db=0.00, mfg=47.62 ] C17 H Cl3 N3 O14 S5 + 735.71 0.894 23.81 (758.702, 4873.01)(736.717, 7783.81)(753.7408, 1970.42) FindByMolecularFeature C17 H Cl3 N3 O14 S5 1
C17 H Cl3 N4 O13 S4 [ C17 H Cl3 N4 O13 S4, overall=23.71, db=0.00, mfg=47.43 ] C17 H Cl3 N4 O13 S4 - 701.749 0.875 23.71 (1402.5007, 646.69)(700.7412, 5538.84) FindByMolecularFeature C17 H Cl3 N4 O13 S4 1
C17 H10 N3 O7 S3 [ C17 H10 N3 O7 S3, overall=46.75, db=0.00, mfg=93.50 ] C17 H10 N3 O7 S3 - 463.9672 4.638 46.75 (462.9599, 5063.98)(463.9631, 1062.93)(464.9602, 749.39) FindByMolecularFeature C17 H10 N3 O7 S3 1
C17 H13 N6 [ C17 H13 N6, overall=23.80, db=0.00, mfg=47.61 ] C17 H13 N6 + 301.1204 1.631 23.8 (302.1275, 3621.24)(319.1555, 1234.47) FindByMolecularFeature C17 H13 N6 1
C17 H18 N6 [ C17 H18 N6, overall=41.16, db=0.00, mfg=82.32 ] C17 H18 N6 + 306.1597 6.469 41.16 (329.1494, 1112.44)(307.1669, 8277.66)(308.1686, 2002.79) FindByMolecularFeature C17 H18 N6 1
C17 H18 O3 S4 [ C17 H18 O3 S4, overall=23.81, db=0.00, mfg=47.62 ] C17 H18 O3 S4 + 398.0124 5.04 23.81 (421.0015, 7352.73)(416.0477, 1546.67) FindByMolecularFeature C17 H18 O3 S4 1
C17 H21 N11 O7 [ C17 H21 N11 O7, overall=41.03, db=0.00, mfg=82.05 ] C17 H21 N11 O7 + 491.1617 1.173 41.03 (492.169, 5878.84)(493.1721, 1311.64) FindByMolecularFeature C17 H21 N11 O7 1
C17 H22 N2 O S [ C17 H22 N2 O S, overall=33.28, db=0.00, mfg=66.57 ] C17 H22 N2 O S + 302.1461 0.948 33.28 (303.1534, 39876.22)(304.1561, 11229.46) FindByMolecularFeature C17 H22 N2 O S 1
C17 H22 N20 O2 [ C17 H22 N20 O2, overall=38.64, db=0.00, mfg=77.29 ] C17 H22 N20 O2 + 538.2233 4.078 38.64 (539.2306, 11952.13)(540.2351, 3400.78) FindByMolecularFeature C17 H22 N20 O2 1
C17 H27 N5 [ C17 H27 N5, overall=23.50, db=0.00, mfg=47.00 ] C17 H27 N5 + 301.228 10.641 23.5 (324.2186, 2063.23)(302.2335, 1743.0) FindByMolecularFeature C17 H27 N5 1
C17 H28 N15 O2 [ C17 H28 N15 O2, overall=40.33, db=0.00, mfg=80.65 ] C17 H28 N15 O2 - 474.2539 7.85 40.33 (473.2466, 6626.81)(474.2498, 1732.84) FindByMolecularFeature C17 H28 N15 O2 1
C17 H29 N15 O [ C17 H29 N15 O, overall=42.09, db=0.00, mfg=84.17 ] C17 H29 N15 O + 459.2676 5.623 42.09 (460.2749, 8668.26)(461.2778, 2158.63) FindByMolecularFeature C17 H29 N15 O 1
C17 H3 Cl3 O6 S5 [ C17 H3 Cl3 O6 S5, overall=23.81, db=0.00, mfg=47.62 ] C17 H3 Cl3 O6 S5 - 567.7595 0.882 23.81 (1134.4991, 631.55)(1135.513, 689.56)(566.7526, 7611.82) FindByMolecularFeature C17 H3 Cl3 O6 S5 1
C17 H30 Cl N11 O [ C17 H30 Cl N11 O, overall=33.18, db=0.00, mfg=66.36 ] C17 H30 Cl N11 O + 439.2293 7.902 33.18 (440.2372, 6499.86)(879.4648, 7935.08)(880.4674, 4839.24)(881.4797, 6581.2)(882.4821, 3381.27)(883.4915, 1554.56) FindByMolecularFeature C17 H30 Cl N11 O 1
C17 H31 N3 O19 S [ C17 H31 N3 O19 S, overall=29.12, db=0.00, mfg=58.24 ] C17 H31 N3 O19 S + 613.1273 6.74 29.12 (614.1346, 20179.39)(615.1342, 1387.98) FindByMolecularFeature C17 H31 N3 O19 S 1
C17 H32 Cl [ C17 H32 Cl, overall=23.41, db=0.00, mfg=46.82 ] C17 H32 Cl + 271.2161 9.022 23.41 (294.208, 1509.01)(272.2228, 3188.92) FindByMolecularFeature C17 H32 Cl 1
C17 H32 N2 O [ C17 H32 N2 O, overall=41.50, db=0.00, mfg=83.01 ] C17 H32 N2 O + 280.2518 7.4 41.5 (281.2591, 10679.25)(282.2636, 2134.66) FindByMolecularFeature C17 H32 N2 O 1
C17 H34 N2 O [ C17 H34 N2 O, overall=48.99, db=0.00, mfg=97.97 ] C17 H34 N2 O + 282.2678 8.139 48.99 (283.2751, 9121326.0)(284.2783, 1712135.5)(285.2816, 162237.08)(286.2842, 11398.61) FindByMolecularFeature C17 H34 N2 O 1
C17 H35 Cl N2 O2 [ C17 H35 Cl N2 O2, overall=49.63, db=0.00, mfg=99.26 ] C17 H35 Cl N2 O2 + 334.239 6.297 49.63 (335.2463, 106598.54)(336.2495, 19041.91)(337.2437, 35779.12)(338.2469, 6636.8) FindByMolecularFeature C17 H35 Cl N2 O2 1
C17 H36 N2 O [ C17 H36 N2 O, overall=42.82, db=0.00, mfg=85.64 ] C17 H36 N2 O + 284.283 8.831 42.82 (285.2903, 11796.98)(286.2937, 2469.39) FindByMolecularFeature C17 H36 N2 O 1
C17 H36 N5 O4 [ C17 H36 N5 O4, overall=49.56, db=0.00, mfg=99.11 ] C17 H36 N5 O4 - 374.2771 8.111 49.56 (373.2698, 130226.07)(374.2728, 28802.55)(375.275, 4395.99) FindByMolecularFeature C17 H36 N5 O4 1
C17 H36 O3 +12.568 [ C17 H36 O3, overall=29.72, db=0.00, mfg=59.45 ] C17 H36 O3 +12.568 + 288.2666 12.568 29.72 (311.2557, 6702.61)(289.274, 3794.11)(290.2755, 1317.27) FindByMolecularFeature C17 H36 O3 1
C17 H37 Cl2 N2 O4 S [ C17 H37 Cl2 N2 O4 S, overall=23.80, db=0.00, mfg=47.61 ] C17 H37 Cl2 N2 O4 S + 435.1849 1.403 23.8 (458.1744, 2409.85)(436.192, 2998.6) FindByMolecularFeature C17 H37 Cl2 N2 O4 S 1
C17 H37 N5 O2 S4 [ C17 H37 N5 O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C17 H37 N5 O2 S4 + 471.1826 7.298 23.81 (494.1715, 3610.09)(472.1903, 2688.83) FindByMolecularFeature C17 H37 N5 O2 S4 1
C17 H38 N3 O18 [ C17 H38 N3 O18, overall=38.93, db=0.00, mfg=77.85 ] C17 H38 N3 O18 - 572.2145 12.179 38.93 (571.2072, 3058.13)(572.2094, 614.0) FindByMolecularFeature C17 H38 N3 O18 1
C17 H38 N3 O3 [ C17 H38 N3 O3, overall=23.49, db=0.00, mfg=46.99 ] C17 H38 N3 O3 + 332.2914 13.005 23.49 (333.298, 2024.64)(350.3256, 3473.17) FindByMolecularFeature C17 H38 N3 O3 1
C17 H39 Cl N3 O S [ C17 H39 Cl N3 O S, overall=44.84, db=0.00, mfg=89.68 ] C17 H39 Cl N3 O S - 368.25 13.116 44.84 (367.2427, 3545.79)(368.2456, 620.55)(369.2413, 1312.75) FindByMolecularFeature C17 H39 Cl N3 O S 1
C17 H40 N10 [ C17 H40 N10, overall=23.67, db=0.00, mfg=47.34 ] C17 H40 N10 + 384.3432 13.362 23.67 (407.3322, 2550.32)(385.3507, 2359.39) FindByMolecularFeature C17 H40 N10 1
C17 H46 N9 O S [ C17 H46 N9 O S, overall=23.77, db=0.00, mfg=47.55 ] C17 H46 N9 O S + 424.3548 13.015 23.77 (447.344, 2494.07)(425.3622, 1599.25) FindByMolecularFeature C17 H46 N9 O S 1
C17 H5 Cl3 N2 O14 S5 [ C17 H5 Cl3 N2 O14 S5, overall=23.79, db=0.00, mfg=47.58 ] C17 H5 Cl3 N2 O14 S5 + 725.7444 0.892 23.79 (748.7347, 5757.16)(749.7402, 2896.31)(750.7243, 7282.19)(751.7401, 2166.66)(743.775, 1703.18) FindByMolecularFeature C17 H5 Cl3 N2 O14 S5 1
C17 H5 N2 O13 S [ C17 H5 N2 O13 S, overall=31.38, db=0.00, mfg=62.76 ] C17 H5 N2 O13 S + 476.9527 6.406 31.38 (477.96, 16701.97)(478.9625, 2046.07) FindByMolecularFeature C17 H5 N2 O13 S 1
C17 H6 N O5 [ C17 H6 N O5, overall=39.63, db=0.00, mfg=79.26 ] C17 H6 N O5 - 304.0248 4.138 39.63 (303.0175, 11193.43)(304.0201, 1506.66) FindByMolecularFeature C17 H6 N O5 1
C17 H6 N3 O2 [ C17 H6 N3 O2, overall=40.73, db=0.00, mfg=81.47 ] C17 H6 N3 O2 - 284.0461 3.404 40.73 (283.0389, 6226.64)(284.0422, 915.61) FindByMolecularFeature C17 H6 N3 O2 1
C17 H6 N5 O5 [ C17 H6 N5 O5, overall=36.90, db=0.00, mfg=73.80 ] C17 H6 N5 O5 - 360.0376 1.383 36.9 (359.0303, 4732.35)(360.0345, 661.29) FindByMolecularFeature C17 H6 N5 O5 1
C17 H9 N2 [ C17 H9 N2, overall=37.01, db=0.00, mfg=74.02 ] C17 H9 N2 + 241.0782 4.822 37.01 (264.0679, 3382.89)(242.0853, 13945.11)(243.0897, 2432.75) FindByMolecularFeature C17 H9 N2 1
C17 Sphinganine +10.175 C17 Sphinganine [ C17 H37 N O2, overall=77.94, db=77.94, Lipid ID=LMSP01040003, METLIN ID=41558 ] C17 Sphinganine +10.175 + 287.2832 10.175 77.94 (288.2905, 7063.13)(289.293, 1729.73) FindByMolecularFeature C17 H37 N O2 1 LMSP01040003
C17 Sphinganine +9.726 C17 Sphinganine [ C17 H37 N O2, overall=76.03, db=76.03, Lipid ID=LMSP01040003, METLIN ID=41558 ] C17 Sphinganine +9.726 + 287.2826 9.726 76.03 (288.2899, 6044.92)(289.2936, 1600.55) FindByMolecularFeature C17 H37 N O2 1 LMSP01040003
C17 Sphinganine +9.946 C17 Sphinganine [ C17 H37 N O2, overall=86.34, db=86.34, Lipid ID=LMSP01040003, METLIN ID=41558 ] C17 Sphinganine +9.946 + 287.2826 9.946 86.34 (288.2899, 20848.83)(289.293, 3873.58) FindByMolecularFeature C17 H37 N O2 1 LMSP01040003
C18 Cl2 N2 O11 S4 [ C18 Cl2 N2 O11 S4, overall=23.80, db=0.00, mfg=47.60 ] C18 Cl2 N2 O11 S4 + 617.7747 6.914 23.8 (640.7653, 2286.54)(618.7816, 5915.01) FindByMolecularFeature C18 Cl2 N2 O11 S4 1
C18 H Cl O13 S3 [ C18 H Cl O13 S3, overall=23.81, db=0.00, mfg=47.62 ] C18 H Cl O13 S3 + 555.8265 12.353 23.81 (573.8606, 6631.37)(1129.6841, 1506.64) FindByMolecularFeature C18 H Cl O13 S3 1
C18 H Cl3 O4 S5 [ C18 H Cl3 O4 S5, overall=22.98, db=0.00, mfg=45.96 ] C18 H Cl3 O4 S5 - 545.75 0.878 22.98 (544.7419, 4553.02)(590.7516, 1817.19) FindByMolecularFeature C18 H Cl3 O4 S5 1
C18 H10 N9 O8 S2 [ C18 H10 N9 O8 S2, overall=23.81, db=0.00, mfg=47.62 ] C18 H10 N9 O8 S2 - 544.01 5.026 23.81 (543.0021, 1606.23)(603.0258, 939.72) FindByMolecularFeature C18 H10 N9 O8 S2 1
C18 H17 [ C18 H17, overall=38.62, db=0.00, mfg=77.24 ] C18 H17 + 233.1334 1.156 38.62 (234.1407, 10575.72)(235.1398, 1946.2) FindByMolecularFeature C18 H17 1
C18 H18 N [ C18 H18 N, overall=23.76, db=0.00, mfg=47.52 ] C18 H18 N + 248.1453 7.246 23.76 (266.1806, 2138.57)(514.3219, 2265.13) FindByMolecularFeature C18 H18 N 1
C18 H18 N6 O2 [ C18 H18 N6 O2, overall=38.88, db=0.00, mfg=77.75 ] C18 H18 N6 O2 + 350.1483 6.296 38.88 (373.1376, 2067.36)(351.1559, 4161.4)(368.1819, 7887.99)(369.1854, 2136.35) FindByMolecularFeature C18 H18 N6 O2 1
C18 H18 O16 S5 [ C18 H18 O16 S5, overall=45.94, db=0.00, mfg=91.88 ] C18 H18 O16 S5 - 649.9203 13.721 45.94 (648.913, 4595.77)(649.9153, 931.31)(650.9107, 1247.12) FindByMolecularFeature C18 H18 O16 S5 1
C18 H19 N15 O5 [ C18 H19 N15 O5, overall=38.72, db=0.00, mfg=77.45 ] C18 H19 N15 O5 - 525.1685 1.386 38.72 (524.1612, 2828.25)(525.1636, 847.09) FindByMolecularFeature C18 H19 N15 O5 1
C18 H19 N5 O3 [ C18 H19 N5 O3, overall=38.34, db=0.00, mfg=76.69 ] C18 H19 N5 O3 + 353.1481 5.463 38.34 (376.1376, 3170.65)(354.1553, 8602.22)(355.1625, 1890.2) FindByMolecularFeature C18 H19 N5 O3 1
C18 H2 Cl2 O16 S5 [ C18 H2 Cl2 O16 S5, overall=20.40, db=0.00, mfg=40.80 ] C18 H2 Cl2 O16 S5 - 703.7374 0.875 20.4 (1406.4781, 660.69)(702.7297, 6744.21)(703.7407, 1710.12)(704.7217, 3856.22) FindByMolecularFeature C18 H2 Cl2 O16 S5 1
C18 H20 N O2 [ C18 H20 N O2, overall=33.33, db=0.00, mfg=66.65 ] C18 H20 N O2 + 282.1508 3.242 33.33 (283.1581, 8035.6)(284.1556, 2661.28)(285.1659, 978.7) FindByMolecularFeature C18 H20 N O2 1
C18 H21 N5 O3 [ C18 H21 N5 O3, overall=36.79, db=0.00, mfg=73.58 ] C18 H21 N5 O3 + 355.164 5.801 36.79 (378.1536, 2223.08)(356.1712, 9277.02)(357.1747, 2768.14) FindByMolecularFeature C18 H21 N5 O3 1
C18 H21 N5 O3 +5.927 [ C18 H21 N5 O3, overall=30.36, db=0.00, mfg=60.73 ] C18 H21 N5 O3 +5.927 + 355.1641 5.927 30.36 (378.1561, 1685.41)(356.171, 4734.24)(357.1754, 1813.81) FindByMolecularFeature C18 H21 N5 O3 1
C18 H24 N O2 [ C18 H24 N O2, overall=23.67, db=0.00, mfg=47.33 ] C18 H24 N O2 + 286.1776 7.784 23.67 (287.1877, 1517.57)(304.2101, 2340.8) FindByMolecularFeature C18 H24 N O2 1
C18 H24 N11 O5 [ C18 H24 N11 O5, overall=35.30, db=0.00, mfg=70.61 ] C18 H24 N11 O5 + 474.1952 3.207 35.3 (497.1844, 10277.89)(498.1903, 3078.06)(475.2021, 2182.44) FindByMolecularFeature C18 H24 N11 O5 1
C18 H25 N11 S [ C18 H25 N11 S, overall=46.48, db=0.00, mfg=92.95 ] C18 H25 N11 S - 427.2016 7.212 46.48 (426.1943, 16063.24)(427.1971, 4670.23)(428.1963, 1386.11) FindByMolecularFeature C18 H25 N11 S 1
C18 H26 N11 O5 [ C18 H26 N11 O5, overall=38.41, db=0.00, mfg=76.81 ] C18 H26 N11 O5 + 476.2106 3.048 38.41 (499.2, 13064.44)(500.2059, 2842.56)(477.2172, 3057.0) FindByMolecularFeature C18 H26 N11 O5 1
C18 H31 N10 O4 [ C18 H31 N10 O4, overall=39.81, db=0.00, mfg=79.63 ] C18 H31 N10 O4 + 451.2527 3.668 39.81 (474.2423, 6419.0)(475.2438, 1628.04)(476.2346, 3524.55)(452.2598, 12838.55)(453.2626, 3600.66) FindByMolecularFeature C18 H31 N10 O4 1
C18 H32 Cl N16 O6 [ C18 H32 Cl N16 O6, overall=40.23, db=0.00, mfg=80.46 ] C18 H32 Cl N16 O6 - 603.2358 1.611 40.23 (602.2285, 8885.85)(603.2304, 2477.66)(604.2427, 2612.12)(605.2426, 626.2) FindByMolecularFeature C18 H32 Cl N16 O6 1
C18 H32 N2 S4 [ C18 H32 N2 S4, overall=35.67, db=0.00, mfg=71.35 ] C18 H32 N2 S4 - 404.1426 1.386 35.67 (403.135, 1374.83)(463.1566, 2106.81)(464.1575, 769.23)(465.1683, 625.63) FindByMolecularFeature C18 H32 N2 S4 1
C18 H35 Cl O13 [ C18 H35 Cl O13, overall=46.96, db=0.00, mfg=93.91 ] C18 H35 Cl O13 - 494.1749 3.424 46.96 (493.1676, 10708.36)(494.171, 2076.65)(495.1696, 3929.26)(496.1717, 773.19) FindByMolecularFeature C18 H35 Cl O13 1
C18 H35 N22 O [ C18 H35 N22 O, overall=38.60, db=0.00, mfg=77.20 ] C18 H35 N22 O + 575.3349 6.395 38.6 (576.3422, 11100.68)(577.3445, 3515.4) FindByMolecularFeature C18 H35 N22 O 1
C18 H36 O6 S [ C18 H36 O6 S, overall=23.81, db=0.00, mfg=47.62 ] C18 H36 O6 S + 380.2223 8.148 23.81 (403.2125, 2382.54)(398.2539, 1442.92) FindByMolecularFeature C18 H36 O6 S 1
C18 H37 N O6 [ C18 H37 N O6, overall=23.81, db=0.00, mfg=47.62 ] C18 H37 N O6 + 363.2636 13.829 23.81 (364.2694, 1418.01)(381.2983, 2481.49) FindByMolecularFeature C18 H37 N O6 1
C18 H4 Cl2 O4 S5 [ C18 H4 Cl2 O4 S5, overall=23.81, db=0.00, mfg=47.62 ] C18 H4 Cl2 O4 S5 + 513.8123 0.884 23.81 (536.8021, 11792.86)(514.8163, 2701.91) FindByMolecularFeature C18 H4 Cl2 O4 S5 1
C18 H40 N6 O5 S [ C18 H40 N6 O5 S, overall=32.35, db=0.00, mfg=64.70 ] C18 H40 N6 O5 S + 452.2775 5.611 32.35 (453.2848, 27652.52)(454.288, 3265.03) FindByMolecularFeature C18 H40 N6 O5 S 1
C18 H41 Cl2 N4 O11 [ C18 H41 Cl2 N4 O11, overall=23.81, db=0.00, mfg=47.62 ] C18 H41 Cl2 N4 O11 + 559.2148 3.227 23.81 (582.2037, 1533.08)(560.2222, 2182.86) FindByMolecularFeature C18 H41 Cl2 N4 O11 1
C18 H43 N5 O7 S [ C18 H43 N5 O7 S, overall=30.51, db=0.00, mfg=61.01 ] C18 H43 N5 O7 S + 473.2881 6.001 30.51 (474.2954, 24556.89)(475.2993, 1909.38) FindByMolecularFeature C18 H43 N5 O7 S 1
C18 H46 N8 O12 [ C18 H46 N8 O12, overall=47.80, db=0.00, mfg=95.60 ] C18 H46 N8 O12 + 566.3233 6.052 47.8 (567.3291, 2087.65)(584.3571, 849603.3)(585.3609, 194709.25)(586.3623, 14784.91) FindByMolecularFeature C18 H46 N8 O12 1
C18 H5 Cl3 O8 S4 [ C18 H5 Cl3 O8 S4, overall=23.81, db=0.00, mfg=47.62 ] C18 H5 Cl3 O8 S4 + 581.7943 0.884 23.81 (604.7825, 9773.21)(582.805, 2949.33) FindByMolecularFeature C18 H5 Cl3 O8 S4 1
C18 H7 N4 O5 S2 [ C18 H7 N4 O5 S2, overall=48.24, db=0.00, mfg=96.48 ] C18 H7 N4 O5 S2 - 422.9861 3.671 48.24 (421.9769, 1264.95)(467.9844, 11086.16)(468.9865, 2812.59)(469.9842, 1483.77) FindByMolecularFeature C18 H7 N4 O5 S2 1
C18 H8 N O8 [ C18 H8 N O8, overall=40.47, db=0.00, mfg=80.94 ] C18 H8 N O8 - 366.0247 3.482 40.47 (365.0175, 7443.08)(366.0204, 1182.05) FindByMolecularFeature C18 H8 N O8 1
C19 Cl2 N O13 S4 [ C19 Cl2 N O13 S4, overall=23.80, db=0.00, mfg=47.60 ] C19 Cl2 N O13 S4 + 647.7617 0.927 23.8 (670.7483, 1852.01)(665.7969, 2646.09) FindByMolecularFeature C19 Cl2 N O13 S4 1
C19 H N3 O17 S2 [ C19 H N3 O17 S2, overall=26.37, db=0.00, mfg=52.74 ] C19 H N3 O17 S2 + 606.8723 6.118 26.37 (607.8796, 20185.19)(608.8835, 2535.54) FindByMolecularFeature C19 H N3 O17 S2 1
C19 H O19 S2 [ C19 H O19 S2, overall=20.79, db=0.00, mfg=41.58 ] C19 H O19 S2 + 596.8593 6.512 20.79 (597.8665, 7976.8)(598.8641, 1558.4) FindByMolecularFeature C19 H O19 S2 1
C19 H15 [ C19 H15, overall=23.76, db=0.00, mfg=47.52 ] C19 H15 + 243.1167 1.64 23.76 (226.1128, 2404.88)(244.1245, 2965.29) FindByMolecularFeature C19 H15 1
C19 H18 N O S [ C19 H18 N O S, overall=23.80, db=0.00, mfg=47.60 ] C19 H18 N O S + 308.1114 3.08 23.8 (331.1002, 2786.92)(326.1457, 2058.25) FindByMolecularFeature C19 H18 N O S 1
C19 H19 N2 O S2 [ C19 H19 N2 O S2, overall=23.81, db=0.00, mfg=47.62 ] C19 H19 N2 O S2 + 355.0938 5.471 23.81 (378.083, 2827.16)(373.1277, 2121.45) FindByMolecularFeature C19 H19 N2 O S2 1
C19 H2 Cl2 N3 O15 S5 [ C19 H2 Cl2 N3 O15 S5, overall=31.27, db=0.00, mfg=62.54 ] C19 H2 Cl2 N3 O15 S5 + 741.7502 0.886 31.27 (742.7575, 6719.89)(743.7605, 2238.09)(744.7436, 7118.12) FindByMolecularFeature C19 H2 Cl2 N3 O15 S5 1
C19 H2 N4 O S [ C19 H2 N4 O S, overall=35.53, db=0.00, mfg=71.06 ] C19 H2 N4 O S - 333.996 3.279 35.53 (332.9887, 3515.64)(333.9898, 800.95) FindByMolecularFeature C19 H2 N4 O S 1
C19 H20 N15 O [ C19 H20 N15 O, overall=37.76, db=0.00, mfg=75.51 ] C19 H20 N15 O + 474.1964 3.154 37.76 (497.1857, 5279.42)(498.1932, 1395.26)(475.203, 1715.19) FindByMolecularFeature C19 H20 N15 O 1
C19 H20 N3 S [ C19 H20 N3 S, overall=32.10, db=0.00, mfg=64.20 ] C19 H20 N3 S + 322.1397 1.624 32.1 (323.1469, 6060.47)(324.1415, 1976.3)(325.1462, 1612.81) FindByMolecularFeature C19 H20 N3 S 1
C19 H21 N6 [ C19 H21 N6, overall=23.80, db=0.00, mfg=47.59 ] C19 H21 N6 + 333.1828 4.854 23.8 (351.2165, 1385.84)(684.3996, 2746.1) FindByMolecularFeature C19 H21 N6 1
C19 H25 N17 [ C19 H25 N17, overall=38.60, db=0.00, mfg=77.19 ] C19 H25 N17 + 491.2476 3.738 38.6 (492.2549, 3644.09)(493.2557, 1185.56) FindByMolecularFeature C19 H25 N17 1
C19 H25 N2 S +1.257 [ C19 H25 N2 S, overall=33.52, db=0.00, mfg=67.05 ] C19 H25 N2 S +1.257 + 313.1755 1.257 33.52 (314.1828, 8617.97)(315.1775, 1896.4) FindByMolecularFeature C19 H25 N2 S 1
C19 H25 N2 S +3.476 [ C19 H25 N2 S, overall=38.15, db=0.00, mfg=76.31 ] C19 H25 N2 S +3.476 + 313.174 3.476 38.15 (314.1812, 18613.04)(315.1845, 4207.2) FindByMolecularFeature C19 H25 N2 S 1
C19 H27 N5 O3 S2 [ C19 H27 N5 O3 S2, overall=23.81, db=0.00, mfg=47.61 ] C19 H27 N5 O3 S2 + 437.1559 3.493 23.81 (460.1447, 3292.56)(438.1634, 3076.27) FindByMolecularFeature C19 H27 N5 O3 S2 1
C19 H28 N19 O4 [ C19 H28 N19 O4, overall=36.38, db=0.00, mfg=72.77 ] C19 H28 N19 O4 - 586.2562 1.611 36.38 (585.2489, 2585.36)(586.2539, 847.85) FindByMolecularFeature C19 H28 N19 O4 1
C19 H29 N2 O S [ C19 H29 N2 O S, overall=23.81, db=0.00, mfg=47.62 ] C19 H29 N2 O S + 333.1999 6.358 23.81 (356.1893, 4613.19)(334.2059, 1488.8) FindByMolecularFeature C19 H29 N2 O S 1
C19 H3 N O22 S [ C19 H3 N O22 S, overall=30.09, db=0.00, mfg=60.18 ] C19 H3 N O22 S + 628.8852 6.178 30.09 (629.8924, 21061.53)(630.8954, 2723.59) FindByMolecularFeature C19 H3 N O22 S 1
C19 H30 N4 O9 [ C19 H30 N4 O9, overall=45.95, db=0.00, mfg=91.89 ] C19 H30 N4 O9 + 458.2002 3.583 45.95 (481.1895, 23423.92)(482.1929, 5934.63)(483.1971, 2044.72)(476.2332, 2316.16) FindByMolecularFeature C19 H30 N4 O9 1
C19 H31 N10 O3 [ C19 H31 N10 O3, overall=38.53, db=0.00, mfg=77.07 ] C19 H31 N10 O3 - 447.2603 7.184 38.53 (446.2563, 1946.6)(492.2566, 2120.65)(493.2571, 623.12) FindByMolecularFeature C19 H31 N10 O3 1
C19 H32 N7 S4 [ C19 H32 N7 S4, overall=23.81, db=0.00, mfg=47.62 ] C19 H32 N7 S4 + 486.1596 1.615 23.81 (509.1487, 4659.96)(504.194, 1372.55) FindByMolecularFeature C19 H32 N7 S4 1
C19 H33 N15 O2 +5.783 [ C19 H33 N15 O2, overall=39.80, db=0.00, mfg=79.60 ] C19 H33 N15 O2 +5.783 + 503.2939 5.783 39.8 (504.3012, 6141.85)(505.3056, 1702.31) FindByMolecularFeature C19 H33 N15 O2 1
C19 H35 N2 [ C19 H35 N2, overall=23.80, db=0.00, mfg=47.61 ] C19 H35 N2 + 291.2788 12.258 23.8 (314.2693, 3328.7)(292.2841, 1796.65) FindByMolecularFeature C19 H35 N2 1
C19 H35 N5 O [ C19 H35 N5 O, overall=23.80, db=0.00, mfg=47.59 ] C19 H35 N5 O + 349.2837 13.734 23.8 (721.5535, 1189.54)(350.2913, 1444.26)(716.602, 2012.22) FindByMolecularFeature C19 H35 N5 O 1
C19 H4 N O19 S2 [ C19 H4 N O19 S2, overall=28.98, db=0.00, mfg=57.96 ] C19 H4 N O19 S2 + 613.8805 6.391 28.98 (614.8878, 45373.43)(615.8904, 5489.25) FindByMolecularFeature C19 H4 N O19 S2 1
C19 H40 O8 S2 [ C19 H40 O8 S2, overall=43.96, db=0.00, mfg=87.92 ] C19 H40 O8 S2 + 460.2153 3.468 43.96 (483.2046, 17373.01)(484.2084, 4076.57)(485.2175, 2127.57)(461.2219, 2169.37) FindByMolecularFeature C19 H40 O8 S2 1
C19 H42 N3 S2 [ C19 H42 N3 S2, overall=23.80, db=0.00, mfg=47.61 ] C19 H42 N3 S2 + 376.2818 7.36 23.8 (399.2713, 2337.95)(377.2887, 1942.17) FindByMolecularFeature C19 H42 N3 S2 1
C19 H44 Cl2 N12 [ C19 H44 Cl2 N12, overall=23.81, db=0.00, mfg=47.62 ] C19 H44 Cl2 N12 + 510.3196 6.49 23.81 (533.3102, 1162.25)(511.3262, 2045.95) FindByMolecularFeature C19 H44 Cl2 N12 1
C19 H44 N13 O3 [ C19 H44 N13 O3, overall=39.49, db=0.00, mfg=78.99 ] C19 H44 N13 O3 + 502.3703 12.268 39.49 (503.3776, 6150.72)(504.3776, 1551.78) FindByMolecularFeature C19 H44 N13 O3 1
C19 H46 Cl3 N11 O6 [ C19 H46 Cl3 N11 O6, overall=23.81, db=0.00, mfg=47.62 ] C19 H46 Cl3 N11 O6 + 629.2697 6.928 23.81 (1281.5272, 1806.38)(1282.5356, 1227.04)(1283.5511, 1432.67)(630.2771, 13208.42)(1259.5457, 3859.43) FindByMolecularFeature C19 H46 Cl3 N11 O6 1
C19 H47 N15 O5 S [ C19 H47 N15 O5 S, overall=45.29, db=0.00, mfg=90.57 ] C19 H47 N15 O5 S + 597.3604 9.262 45.29 (598.3677, 73643.09)(599.3699, 15906.89)(600.3716, 3008.1) FindByMolecularFeature C19 H47 N15 O5 S 1
C19 H47 N17 O7 [ C19 H47 N17 O7, overall=36.88, db=0.00, mfg=73.77 ] C19 H47 N17 O7 + 625.3827 6.56 36.88 (626.39, 5901.93)(627.3904, 1572.2) FindByMolecularFeature C19 H47 N17 O7 1
C19 H48 N16 O8 [ C19 H48 N16 O8, overall=38.95, db=0.00, mfg=77.90 ] C19 H48 N16 O8 + 628.3835 6.176 38.95 (629.3908, 34512.43)(630.3951, 8298.05) FindByMolecularFeature C19 H48 N16 O8 1
C19 H5 Cl3 N3 O6 S5 [ C19 H5 Cl3 N3 O6 S5, overall=38.07, db=0.00, mfg=76.14 ] C19 H5 Cl3 N3 O6 S5 - 635.7856 0.873 38.07 (634.7791, 3861.25)(616.7676, 21060.71)(617.7673, 3080.75)(618.7655, 26771.38)(619.766, 4401.04)(620.7614, 15598.6) FindByMolecularFeature C19 H5 Cl3 N3 O6 S5 1
C19 H51 N14 O10 [ C19 H51 N14 O10, overall=40.12, db=0.00, mfg=80.25 ] C19 H51 N14 O10 + 635.3914 6.446 40.12 (636.3987, 40853.9)(637.4013, 9939.99) FindByMolecularFeature C19 H51 N14 O10 1
C19 H7 N4 O6 S [ C19 H7 N4 O6 S, overall=46.90, db=0.00, mfg=93.79 ] C19 H7 N4 O6 S - 419.0084 3.67 46.9 (418.0012, 7374.01)(419.0049, 1382.94)(420.0029, 679.08) FindByMolecularFeature C19 H7 N4 O6 S 1
C20 Cl2 N3 O13 S4 [ C20 Cl2 N3 O13 S4, overall=29.14, db=0.00, mfg=58.27 ] C20 Cl2 N3 O13 S4 + 687.774 0.883 29.14 (688.7813, 8511.68)(689.7655, 2816.15)(690.7719, 7978.98) FindByMolecularFeature C20 Cl2 N3 O13 S4 1
C20 Cl2 O11 S5 [ C20 Cl2 O11 S5, overall=23.74, db=0.00, mfg=47.49 ] C20 Cl2 O11 S5 + 645.7421 6.933 23.74 (646.7491, 2170.85)(1292.4928, 1185.83)(1293.5013, 1720.82)(1294.5059, 1312.28) FindByMolecularFeature C20 Cl2 O11 S5 1
C20 H N3 O23 [ C20 H N3 O23, overall=31.94, db=0.00, mfg=63.88 ] C20 H N3 O23 + 650.899 6.231 31.94 (651.9062, 15253.29)(652.9066, 2378.4) FindByMolecularFeature C20 H N3 O23 1
C20 H13 N2 O2 S [ C20 H13 N2 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C20 H13 N2 O2 S + 345.07 4.888 23.81 (368.0594, 2106.66)(346.0771, 3401.36) FindByMolecularFeature C20 H13 N2 O2 S 1
C20 H14 Cl N3 O2 [ C20 H14 Cl N3 O2, overall=23.80, db=0.00, mfg=47.60 ] C20 H14 Cl N3 O2 + 363.0779 5.28 23.8 (386.0666, 2935.02)(364.0855, 3360.23) FindByMolecularFeature C20 H14 Cl N3 O2 1
C20 H15 O [ C20 H15 O, overall=23.75, db=0.00, mfg=47.50 ] C20 H15 O + 271.113 1.158 23.75 (272.1212, 1986.44)(289.1463, 6881.11) FindByMolecularFeature C20 H15 O 1
C20 H21 Cl O S2 [ C20 H21 Cl O S2, overall=40.01, db=0.00, mfg=80.02 ] C20 H21 Cl O S2 - 376.0726 5.38 40.01 (375.0653, 2897.23)(376.0675, 956.66)(377.0634, 1342.99) FindByMolecularFeature C20 H21 Cl O S2 1
C20 H22 N15 [ C20 H22 N15, overall=31.81, db=0.00, mfg=63.62 ] C20 H22 N15 - 472.219 10 31.81 (943.4294, 1587.54)(944.4328, 932.76)(471.2125, 1338.28) FindByMolecularFeature C20 H22 N15 1
C20 H23 [ C20 H23, overall=32.18, db=0.00, mfg=64.36 ] C20 H23 + 263.1803 6.458 32.18 (264.1876, 8008.62)(265.1863, 2390.57) FindByMolecularFeature C20 H23 1
C20 H23 N O2 [ C20 H23 N O2, overall=23.81, db=0.00, mfg=47.61 ] C20 H23 N O2 + 309.173 4.761 23.81 (332.1623, 2106.22)(310.1802, 1323.68) FindByMolecularFeature C20 H23 N O2 1
C20 H23 N2 O23 [ C20 H23 N2 O23, overall=28.81, db=0.00, mfg=57.61 ] C20 H23 N2 O23 + 659.068 6.778 28.81 (660.0753, 16194.93)(661.076, 1578.5) FindByMolecularFeature C20 H23 N2 O23 1
C20 H23 N2 O4 [ C20 H23 N2 O4, overall=33.86, db=0.00, mfg=67.72 ] C20 H23 N2 O4 + 355.1647 5.868 33.86 (378.1538, 2358.82)(356.172, 6103.48)(357.1763, 2010.39) FindByMolecularFeature C20 H23 N2 O4 1
C20 H24 N14 O10 [ C20 H24 N14 O10, overall=38.39, db=0.00, mfg=76.77 ] C20 H24 N14 O10 - 620.1792 1.612 38.39 (619.172, 2445.26)(620.1764, 688.28) FindByMolecularFeature C20 H24 N14 O10 1
C20 H25 N O2 S [ C20 H25 N O2 S, overall=23.81, db=0.00, mfg=47.62 ] C20 H25 N O2 S + 343.1618 1.622 23.81 (344.1698, 2551.92)(361.1944, 2884.01) FindByMolecularFeature C20 H25 N O2 S 1
C20 H25 N12 O3 [ C20 H25 N12 O3, overall=41.08, db=0.00, mfg=82.16 ] C20 H25 N12 O3 + 481.2175 3.787 41.08 (482.2248, 11123.79)(483.2269, 3157.06) FindByMolecularFeature C20 H25 N12 O3 1
C20 H26 N S +4.154 [ C20 H26 N S, overall=23.80, db=0.00, mfg=47.60 ] C20 H26 N S +4.154 + 312.1787 4.154 23.8 (313.1858, 2221.65)(330.2126, 9713.08) FindByMolecularFeature C20 H26 N S 1
C20 H26 N2 O S [ C20 H26 N2 O S, overall=23.81, db=0.00, mfg=47.62 ] C20 H26 N2 O S + 342.1753 1.393 23.81 (365.1658, 1802.68)(343.1821, 5883.04) FindByMolecularFeature C20 H26 N2 O S 1
C20 H27 N2 O3 [ C20 H27 N2 O3, overall=40.11, db=0.00, mfg=80.23 ] C20 H27 N2 O3 + 343.2021 5.478 40.11 (344.2094, 4849.08)(345.2123, 1329.99) FindByMolecularFeature C20 H27 N2 O3 1
C20 H3 Cl N3 O14 S4 [ C20 H3 Cl N3 O14 S4, overall=23.81, db=0.00, mfg=47.61 ] C20 H3 Cl N3 O14 S4 - 671.8223 0.873 23.81 (670.8113, 1138.53)(652.8052, 6124.46) FindByMolecularFeature C20 H3 Cl N3 O14 S4 1
C20 H33 Cl2 N2 [ C20 H33 Cl2 N2, overall=23.81, db=0.00, mfg=47.61 ] C20 H33 Cl2 N2 + 371.2027 1.392 23.81 (394.1938, 1586.27)(372.2094, 2932.53) FindByMolecularFeature C20 H33 Cl2 N2 1
C20 H34 N13 O [ C20 H34 N13 O, overall=41.80, db=0.00, mfg=83.61 ] C20 H34 N13 O + 472.3009 3.167 41.8 (473.3081, 15410.35)(474.3098, 4195.24) FindByMolecularFeature C20 H34 N13 O 1
C20 H34 N7 +11.792 [ C20 H34 N7, overall=40.56, db=0.00, mfg=81.13 ] C20 H34 N7 +11.792 + 372.288 11.792 40.56 (395.2771, 13064.49)(396.2804, 3724.61)(373.297, 2860.0)(374.3005, 1503.31)(390.3207, 3319.85) FindByMolecularFeature C20 H34 N7 1
C20 H34 O4 S [ C20 H34 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C20 H34 O4 S + 370.2187 1.397 23.81 (393.2089, 2095.63)(371.2282, 1840.33)(388.2516, 5626.05) FindByMolecularFeature C20 H34 O4 S 1
C20 H36 N7 O11 [ C20 H36 N7 O11, overall=39.53, db=0.00, mfg=79.05 ] C20 H36 N7 O11 + 550.2479 3.195 39.53 (573.2371, 6737.94)(574.2409, 1583.11)(551.2554, 2872.68) FindByMolecularFeature C20 H36 N7 O11 1
C20 H38 N18 S3 [ C20 H38 N18 S3, overall=41.90, db=0.00, mfg=83.80 ] C20 H38 N18 S3 - 626.2702 6.903 41.9 (625.2629, 3775.68)(626.2652, 1275.57)(627.2508, 820.33) FindByMolecularFeature C20 H38 N18 S3 1
C20 H39 Cl3 N8 O9 [ C20 H39 Cl3 N8 O9, overall=46.39, db=0.00, mfg=92.77 ] C20 H39 Cl3 N8 O9 - 640.191 5.023 46.39 (639.1837, 4222.36)(640.1859, 1037.0)(641.181, 4284.7)(642.186, 1078.31)(643.1789, 1814.69) FindByMolecularFeature C20 H39 Cl3 N8 O9 1
C20 H4 N O25 [ C20 H4 N O25, overall=32.19, db=0.00, mfg=64.37 ] C20 H4 N O25 + 657.906 6.498 32.19 (658.9133, 11237.54)(659.9198, 1653.88) FindByMolecularFeature C20 H4 N O25 1
C20 H41 Cl3 N3 O4 [ C20 H41 Cl3 N3 O4, overall=23.81, db=0.00, mfg=47.62 ] C20 H41 Cl3 N3 O4 - 492.2162 9.661 23.81 (491.2088, 1682.2)(537.2145, 978.8) FindByMolecularFeature C20 H41 Cl3 N3 O4 1
C20 H41 N22 O2 [ C20 H41 N22 O2, overall=35.69, db=0.00, mfg=71.38 ] C20 H41 N22 O2 + 621.3764 5.91 35.69 (622.3837, 4168.7)(623.3926, 1074.5) FindByMolecularFeature C20 H41 N22 O2 1
C20 H42 Cl2 N9 O13 S [ C20 H42 Cl2 N9 O13 S, overall=35.69, db=0.00, mfg=71.37 ] C20 H42 Cl2 N9 O13 S - 718.1989 9.24 35.69 (717.1916, 1615.44)(718.1942, 708.97)(719.1927, 1362.13) FindByMolecularFeature C20 H42 Cl2 N9 O13 S 1
C20 H42 N O18 S2 [ C20 H42 N O18 S2, overall=43.91, db=0.00, mfg=87.81 ] C20 H42 N O18 S2 - 648.1838 6.904 43.91 (647.1765, 3790.98)(648.177, 990.69)(649.1794, 752.38) FindByMolecularFeature C20 H42 N O18 S2 1
C20 H42 N3 S5 [ C20 H42 N3 S5, overall=23.81, db=0.00, mfg=47.61 ] C20 H42 N3 S5 + 484.1978 3.376 23.81 (507.1874, 4054.75)(502.2304, 1151.02) FindByMolecularFeature C20 H42 N3 S5 1
C20 H44 Cl N6 S [ C20 H44 Cl N6 S, overall=23.79, db=0.00, mfg=47.58 ] C20 H44 Cl N6 S - 435.3019 10.587 23.79 (434.294, 3157.94)(480.302, 1561.06) FindByMolecularFeature C20 H44 Cl N6 S 1
C20 H49 N11 O11 [ C20 H49 N11 O11, overall=35.31, db=0.00, mfg=70.63 ] C20 H49 N11 O11 + 619.3611 6.517 35.31 (620.3684, 10012.48)(621.3725, 1754.92) FindByMolecularFeature C20 H49 N11 O11 1
C20 H5 Cl3 O6 S5 [ C20 H5 Cl3 O6 S5, overall=27.87, db=0.00, mfg=55.74 ] C20 H5 Cl3 O6 S5 + 605.7807 0.884 27.87 (606.7879, 9670.29)(607.7778, 3173.52)(608.7773, 11635.33) FindByMolecularFeature C20 H5 Cl3 O6 S5 1
C20 H50 Cl2 N9 O9 [ C20 H50 Cl2 N9 O9, overall=31.17, db=0.00, mfg=62.33 ] C20 H50 Cl2 N9 O9 - 630.3157 9.162 31.17 (629.3085, 1761.75)(630.3122, 855.46)(631.2909, 1582.17) FindByMolecularFeature C20 H50 Cl2 N9 O9 1
C20 H7 Cl3 O7 S5 [ C20 H7 Cl3 O7 S5, overall=23.74, db=0.00, mfg=47.47 ] C20 H7 Cl3 O7 S5 + 623.7836 0.89 23.74 (606.7831, 7962.0)(624.7871, 6544.11) FindByMolecularFeature C20 H7 Cl3 O7 S5 1
C20 H9 N7 O4 [ C20 H9 N7 O4, overall=37.55, db=0.00, mfg=75.09 ] C20 H9 N7 O4 - 411.0722 5.002 37.55 (410.065, 3056.54)(411.0673, 954.22) FindByMolecularFeature C20 H9 N7 O4 1
C21 H Cl O18 S2 [ C21 H Cl O18 S2, overall=37.77, db=0.00, mfg=75.54 ] C21 H Cl O18 S2 - 639.8301 0.87 37.77 (638.8228, 14794.69)(639.8252, 1800.96)(640.8165, 5595.75) FindByMolecularFeature C21 H Cl O18 S2 1
C21 H17 N15 [ C21 H17 N15, overall=40.15, db=0.00, mfg=80.30 ] C21 H17 N15 - 479.1789 3.722 40.15 (478.1716, 5008.92)(479.176, 1389.77) FindByMolecularFeature C21 H17 N15 1
C21 H17 N6 [ C21 H17 N6, overall=23.81, db=0.00, mfg=47.61 ] C21 H17 N6 + 353.1529 3.455 23.81 (354.1587, 1627.55)(371.1888, 1601.69) FindByMolecularFeature C21 H17 N6 1
C21 H18 N2 [ C21 H18 N2, overall=38.82, db=0.00, mfg=77.64 ] C21 H18 N2 - 298.146 3.227 38.82 (297.1385, 3220.21)(298.1406, 723.21)(343.1459, 611.06) FindByMolecularFeature C21 H18 N2 1
C21 H20 N8 O19 [ C21 H20 N8 O19, overall=37.05, db=0.00, mfg=74.10 ] C21 H20 N8 O19 + 688.0847 6.92 37.05 (689.092, 6787.95)(690.0961, 1506.29) FindByMolecularFeature C21 H20 N8 O19 1
C21 H22 Cl3 N8 O6 [ C21 H22 Cl3 N8 O6, overall=41.25, db=0.00, mfg=82.50 ] C21 H22 Cl3 N8 O6 - 587.0721 5.024 41.25 (586.0649, 5681.15)(587.0791, 1924.52)(588.0612, 5914.24)(589.0664, 1401.81)(590.06, 2264.07) FindByMolecularFeature C21 H22 Cl3 N8 O6 1
C21 H25 Cl N5 O2 S3 [ C21 H25 Cl N5 O2 S3, overall=40.57, db=0.00, mfg=81.14 ] C21 H25 Cl N5 O2 S3 - 510.0853 3.636 40.57 (509.078, 3130.95)(510.0807, 987.02)(511.0765, 1614.75) FindByMolecularFeature C21 H25 Cl N5 O2 S3 1
C21 H25 N13 O [ C21 H25 N13 O, overall=40.09, db=0.00, mfg=80.18 ] C21 H25 N13 O - 475.2308 7.265 40.09 (474.2235, 2667.9)(475.227, 806.2) FindByMolecularFeature C21 H25 N13 O 1
C21 H25 N19 O [ C21 H25 N19 O, overall=40.23, db=0.00, mfg=80.46 ] C21 H25 N19 O + 559.2481 3.45 40.23 (560.2554, 6044.69)(561.2588, 1636.08) FindByMolecularFeature C21 H25 N19 O 1
C21 H26 N21 O3 [ C21 H26 N21 O3, overall=37.77, db=0.00, mfg=75.53 ] C21 H26 N21 O3 - 620.2513 3.515 37.77 (619.2441, 2661.12)(620.2462, 919.03)(665.2494, 2652.77)(666.2536, 161.12) FindByMolecularFeature C21 H26 N21 O3 1
C21 H26 N24 O3 [ C21 H26 N24 O3, overall=37.42, db=0.00, mfg=74.83 ] C21 H26 N24 O3 - 662.2612 3.135 37.42 (661.254, 5563.03)(662.2594, 1580.36)(721.2749, 2713.57)(722.2795, 975.97) FindByMolecularFeature C21 H26 N24 O3 1
C21 H27 N4 [ C21 H27 N4, overall=40.47, db=0.00, mfg=80.94 ] C21 H27 N4 + 335.2241 7.64 40.47 (336.2314, 3305.23)(337.235, 659.83) FindByMolecularFeature C21 H27 N4 1
C21 H30 Cl2 O23 S4 [ C21 H30 Cl2 O23 S4, overall=35.83, db=0.00, mfg=71.67 ] C21 H30 Cl2 O23 S4 - 847.944 5.027 35.83 (846.9367, 1995.25)(847.9377, 847.57)(848.9351, 2021.34) FindByMolecularFeature C21 H30 Cl2 O23 S4 1
C21 H31 N11 O2 [ C21 H31 N11 O2, overall=36.46, db=0.00, mfg=72.93 ] C21 H31 N11 O2 - 469.2662 8.393 36.46 (468.2589, 3797.09)(469.2629, 1312.84) FindByMolecularFeature C21 H31 N11 O2 1
C21 H32 N8 O [ C21 H32 N8 O, overall=23.79, db=0.00, mfg=47.58 ] C21 H32 N8 O + 412.2693 3.956 23.79 (435.259, 3570.07)(430.3014, 1510.83) FindByMolecularFeature C21 H32 N8 O 1
C21 H33 Cl3 N26 S [ C21 H33 Cl3 N26 S, overall=23.81, db=0.00, mfg=47.62 ] C21 H33 Cl3 N26 S + 786.2149 3.425 23.81 (809.206, 1692.35)(787.2205, 1812.57) FindByMolecularFeature C21 H33 Cl3 N26 S 1
C21 H33 N6 O [ C21 H33 N6 O, overall=39.62, db=0.00, mfg=79.24 ] C21 H33 N6 O - 385.2714 7.606 39.62 (384.2642, 2738.92)(385.2667, 520.76) FindByMolecularFeature C21 H33 N6 O 1
C21 H36 N2 O7 [ C21 H36 N2 O7, overall=49.14, db=0.00, mfg=98.29 ] C21 H36 N2 O7 - 428.2523 8.4 49.14 (901.5056, 1558.76)(902.5089, 976.78)(427.2433, 703.64)(473.2505, 13473.18)(474.2533, 3403.17)(475.2579, 898.07) FindByMolecularFeature C21 H36 N2 O7 1
C21 H37 Cl N3 O S3 [ C21 H37 Cl N3 O S3, overall=23.81, db=0.00, mfg=47.62 ] C21 H37 Cl N3 O S3 + 478.1795 3.444 23.81 (501.1703, 1829.75)(479.186, 2922.35) FindByMolecularFeature C21 H37 Cl N3 O S3 1
C21 H38 Cl N24 O [ C21 H38 Cl N24 O, overall=28.31, db=0.00, mfg=56.62 ] C21 H38 Cl N24 O - 677.3371 9.196 28.31 (676.3299, 2529.62)(677.3216, 1071.16)(678.319, 1072.9) FindByMolecularFeature C21 H38 Cl N24 O 1
C21 H39 Cl N4 O6 S4 [ C21 H39 Cl N4 O6 S4, overall=40.38, db=0.00, mfg=80.77 ] C21 H39 Cl N4 O6 S4 - 606.1431 6.904 40.38 (605.1358, 2851.24)(606.1381, 1002.17)(607.1367, 1905.65)(608.136, 425.74) FindByMolecularFeature C21 H39 Cl N4 O6 S4 1
C21 H4 N2 O9 [ C21 H4 N2 O9, overall=38.37, db=0.00, mfg=76.74 ] C21 H4 N2 O9 - 427.9917 5.582 38.37 (426.9844, 4156.89)(427.9861, 1142.51) FindByMolecularFeature C21 H4 N2 O9 1
C21 H40 N7 [ C21 H40 N7, overall=23.73, db=0.00, mfg=47.46 ] C21 H40 N7 + 390.3336 13.324 23.73 (391.3371, 1356.86)(408.3681, 3999.65) FindByMolecularFeature C21 H40 N7 1
C21 H40 O14 [ C21 H40 O14, overall=48.08, db=0.00, mfg=96.15 ] C21 H40 O14 + 516.2417 4.026 48.08 (539.231, 21980.41)(540.2347, 5792.21)(541.2395, 1649.35)(534.2743, 1332.41) FindByMolecularFeature C21 H40 O14 1
C21 H40 O7 S [ C21 H40 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C21 H40 O7 S + 436.2486 7.784 23.81 (459.24, 1323.81)(437.255, 2501.07)(438.2552, 1251.59)(439.2669, 1770.99)(454.2833, 1366.57) FindByMolecularFeature C21 H40 O7 S 1
C21 H41 N5 [ C21 H41 N5, overall=35.70, db=0.00, mfg=71.39 ] C21 H41 N5 + 363.3355 13.344 35.7 (364.3428, 4203.41)(365.3474, 1412.64) FindByMolecularFeature C21 H41 N5 1
C21 H43 N18 O8 [ C21 H43 N18 O8, overall=39.26, db=0.00, mfg=78.53 ] C21 H43 N18 O8 + 675.3505 3.397 39.26 (676.3577, 5503.24)(677.3596, 1470.22) FindByMolecularFeature C21 H43 N18 O8 1
C21 H49 N18 O7 [ C21 H49 N18 O7, overall=38.82, db=0.00, mfg=77.65 ] C21 H49 N18 O7 + 665.4025 6.026 38.82 (666.4098, 6623.39)(667.4111, 2089.69) FindByMolecularFeature C21 H49 N18 O7 1
C21 H7 [ C21 H7, overall=37.18, db=0.00, mfg=74.36 ] C21 H7 - 259.0558 3.82 37.18 (258.0485, 3123.13)(259.0535, 591.3) FindByMolecularFeature C21 H7 1
C21 H7 N O23 S [ C21 H7 N O23 S, overall=29.50, db=0.00, mfg=59.01 ] C21 H7 N O23 S + 672.912 6.287 29.5 (673.9193, 11485.73)(674.9205, 1527.93) FindByMolecularFeature C21 H7 N O23 S 1
C22 H18 N17 O6 [ C22 H18 N17 O6, overall=36.55, db=0.00, mfg=73.11 ] C22 H18 N17 O6 + 616.1614 3.35 36.55 (617.1687, 5405.76)(618.1753, 1599.57) FindByMolecularFeature C22 H18 N17 O6 1
C22 H18 N2 O [ C22 H18 N2 O, overall=42.04, db=0.00, mfg=84.08 ] C22 H18 N2 O + 326.1415 6.244 42.04 (327.1488, 8257.71)(328.1515, 1951.53) FindByMolecularFeature C22 H18 N2 O 1
C22 H19 N19 [ C22 H19 N19, overall=39.99, db=0.00, mfg=79.97 ] C22 H19 N19 - 549.2073 1.39 39.99 (548.2001, 5915.5)(549.2029, 1963.52) FindByMolecularFeature C22 H19 N19 1
C22 H2 Cl2 N O13 S4 [ C22 H2 Cl2 N O13 S4, overall=31.93, db=0.00, mfg=63.85 ] C22 H2 Cl2 N O13 S4 + 685.7799 0.883 31.93 (686.7872, 11606.06)(687.7832, 2933.85)(688.7849, 10809.2)(689.7877, 3406.68) FindByMolecularFeature C22 H2 Cl2 N O13 S4 1
C22 H20 N [ C22 H20 N, overall=37.59, db=0.00, mfg=75.19 ] C22 H20 N - 298.1604 10.589 37.59 (297.1532, 2614.23)(298.1579, 729.25) FindByMolecularFeature C22 H20 N 1
C22 H20 S [ C22 H20 S, overall=29.75, db=0.00, mfg=59.50 ] C22 H20 S + 316.1263 1.219 29.75 (317.1336, 8121.62)(318.1488, 2521.5) FindByMolecularFeature C22 H20 S 1
C22 H21 N [ C22 H21 N, overall=38.18, db=0.00, mfg=76.37 ] C22 H21 N + 299.1685 4.187 38.18 (300.1757, 8537.47)(301.176, 1804.25) FindByMolecularFeature C22 H21 N 1
C22 H24 N19 O [ C22 H24 N19 O, overall=36.41, db=0.00, mfg=72.81 ] C22 H24 N19 O - 570.2415 6.806 36.41 (569.2342, 2177.75)(570.2346, 834.32) FindByMolecularFeature C22 H24 N19 O 1
C22 H25 Cl N [ C22 H25 Cl N, overall=23.78, db=0.00, mfg=47.57 ] C22 H25 Cl N + 338.1674 1.62 23.78 (339.1747, 2391.19)(356.2012, 2939.99) FindByMolecularFeature C22 H25 Cl N 1
C22 H25 N18 [ C22 H25 N18, overall=32.48, db=0.00, mfg=64.96 ] C22 H25 N18 + 541.2485 3.096 32.48 (564.2377, 1440.72)(542.2558, 4475.69)(543.2672, 1711.96) FindByMolecularFeature C22 H25 N18 1
C22 H26 Cl2 N [ C22 H26 Cl2 N, overall=23.79, db=0.00, mfg=47.59 ] C22 H26 Cl2 N + 374.1448 1.612 23.79 (397.1341, 8211.16)(398.1499, 3460.33)(375.1514, 1787.0) FindByMolecularFeature C22 H26 Cl2 N 1
C22 H26 N22 O3 [ C22 H26 N22 O3, overall=36.01, db=0.00, mfg=72.02 ] C22 H26 N22 O3 + 646.2541 11.829 36.01 (647.2614, 9255.1)(648.2663, 3316.08) FindByMolecularFeature C22 H26 N22 O3 1
C22 H30 N13 O2 [ C22 H30 N13 O2, overall=39.49, db=0.00, mfg=78.99 ] C22 H30 N13 O2 + 508.2645 6.135 39.49 (509.2718, 14866.82)(510.275, 4860.01) FindByMolecularFeature C22 H30 N13 O2 1
C22 H32 N6 O2 -10.618 [ C22 H32 N6 O2, overall=38.00, db=0.00, mfg=76.01 ] C22 H32 N6 O2 -10.618 - 412.2577 10.618 38 (411.2508, 1051.99)(457.2559, 5033.47)(458.2599, 1624.82) FindByMolecularFeature C22 H32 N6 O2 1
C22 H34 N10 O4 [ C22 H34 N10 O4, overall=39.68, db=0.00, mfg=79.36 ] C22 H34 N10 O4 - 502.2762 4.823 39.68 (501.269, 4370.65)(502.2722, 1369.19) FindByMolecularFeature C22 H34 N10 O4 1
C22 H35 N15 O4 [ C22 H35 N15 O4, overall=38.57, db=0.00, mfg=77.14 ] C22 H35 N15 O4 + 573.2991 5.207 38.57 (574.3063, 4346.06)(575.3084, 1473.84) FindByMolecularFeature C22 H35 N15 O4 1
C22 H36 N16 O12 [ C22 H36 N16 O12, overall=38.04, db=0.00, mfg=76.08 ] C22 H36 N16 O12 + 716.2707 3.332 38.04 (717.278, 5590.89)(718.2787, 1602.99) FindByMolecularFeature C22 H36 N16 O12 1
C22 H37 N11 O2 [ C22 H37 N11 O2, overall=41.03, db=0.00, mfg=82.06 ] C22 H37 N11 O2 + 487.3128 6.438 41.03 (488.3201, 9442.33)(489.3232, 2779.61) FindByMolecularFeature C22 H37 N11 O2 1
C22 H39 Cl3 N2 O7 [ C22 H39 Cl3 N2 O7, overall=23.81, db=0.00, mfg=47.62 ] C22 H39 Cl3 N2 O7 + 548.1823 3.086 23.81 (531.179, 2261.59)(549.1895, 1798.29) FindByMolecularFeature C22 H39 Cl3 N2 O7 1
C22 H39 N11 O2 [ C22 H39 N11 O2, overall=36.76, db=0.00, mfg=73.51 ] C22 H39 N11 O2 + 489.3289 6.662 36.76 (490.3362, 6848.87)(491.3398, 2449.56) FindByMolecularFeature C22 H39 N11 O2 1
C22 H41 N O14 [ C22 H41 N O14, overall=42.43, db=0.00, mfg=84.85 ] C22 H41 N O14 + 543.2525 1.394 42.43 (544.2598, 14287.71)(545.2653, 3578.58)(546.2694, 1642.74) FindByMolecularFeature C22 H41 N O14 1
C22 H43 Cl N3 O17 [ C22 H43 Cl N3 O17, overall=47.59, db=0.00, mfg=95.19 ] C22 H43 Cl N3 O17 - 656.2283 3.146 47.59 (655.221, 5692.05)(656.2244, 1596.12)(657.2199, 2444.86)(658.2215, 393.65) FindByMolecularFeature C22 H43 Cl N3 O17 1
C22 H43 Cl N3 O17 -3.295 [ C22 H43 Cl N3 O17, overall=49.13, db=0.00, mfg=98.26 ] C22 H43 Cl N3 O17 -3.295 - 656.2279 3.295 49.13 (655.2206, 20847.63)(656.2247, 5277.2)(657.2196, 8212.23)(658.2234, 2010.59) FindByMolecularFeature C22 H43 Cl N3 O17 1
C22 H44 Cl N4 O S3 [ C22 H44 Cl N4 O S3, overall=23.81, db=0.00, mfg=47.62 ] C22 H44 Cl N4 O S3 + 511.2387 3.095 23.81 (534.2258, 1958.73)(512.2467, 4131.09) FindByMolecularFeature C22 H44 Cl N4 O S3 1
C22 H44 Cl2 N17 O [ C22 H44 Cl2 N17 O, overall=37.19, db=0.00, mfg=74.38 ] C22 H44 Cl2 N17 O - 632.333 9.232 37.19 (631.3258, 4982.53)(632.3283, 1944.88)(633.3147, 3701.2)(634.3179, 1192.0) FindByMolecularFeature C22 H44 Cl2 N17 O 1
C22 H44 N26 O [ C22 H44 N26 O, overall=35.49, db=0.00, mfg=70.99 ] C22 H44 N26 O + 688.42 6.845 35.49 (689.4273, 2872.33)(690.4239, 1038.21) FindByMolecularFeature C22 H44 N26 O 1
C22 H44 O2 S2 [ C22 H44 O2 S2, overall=42.39, db=0.00, mfg=84.79 ] C22 H44 O2 S2 + 404.2772 7.874 42.39 (427.2666, 9444.47)(428.2701, 2466.48)(429.2704, 1768.43)(422.31, 2508.93) FindByMolecularFeature C22 H44 O2 S2 1
C22 H45 N O3 [ C22 H45 N O3, overall=23.72, db=0.00, mfg=47.43 ] C22 H45 N O3 + 371.34 11.571 23.72 (394.3289, 2014.68)(372.3478, 1946.99) FindByMolecularFeature C22 H45 N O3 1
C22 H47 N [ C22 H47 N, overall=49.63, db=0.00, mfg=99.26 ] C22 H47 N + 325.3713 12.444 49.63 (326.3785, 861993.25)(327.382, 221062.16)(328.3848, 25332.66)(329.388, 1611.71) FindByMolecularFeature C22 H47 N 1
C22 H47 N25 O3 [ C22 H47 N25 O3, overall=38.94, db=0.00, mfg=77.88 ] C22 H47 N25 O3 + 709.4293 6.129 38.94 (710.4366, 8226.48)(711.4398, 2409.83) FindByMolecularFeature C22 H47 N25 O3 1
C22 H52 N12 O10 [ C22 H52 N12 O10, overall=30.66, db=0.00, mfg=61.31 ] C22 H52 N12 O10 + 644.3934 6.748 30.66 (645.4007, 22861.11)(646.4022, 2783.8) FindByMolecularFeature C22 H52 N12 O10 1
C22 H6 Cl3 N O10 S2 [ C22 H6 Cl3 N O10 S2, overall=23.81, db=0.00, mfg=47.62 ] C22 H6 Cl3 N O10 S2 + 612.8537 6.14 23.81 (613.8618, 4799.01)(630.8837, 2860.43) FindByMolecularFeature C22 H6 Cl3 N O10 S2 1
C22 H8 N4 O14 [ C22 H8 N4 O14, overall=34.83, db=0.00, mfg=69.66 ] C22 H8 N4 O14 + 552.0044 6.363 34.83 (553.0117, 17279.89)(554.0139, 2828.02) FindByMolecularFeature C22 H8 N4 O14 1
C23 H16 N6 O S4 [ C23 H16 N6 O S4, overall=45.84, db=0.00, mfg=91.69 ] C23 H16 N6 O S4 - 520.0273 4.639 45.84 (519.0201, 2885.0)(520.0215, 915.2)(521.0182, 610.35) FindByMolecularFeature C23 H16 N6 O S4 1
C23 H2 N O17 S2 [ C23 H2 N O17 S2, overall=28.61, db=0.00, mfg=57.22 ] C23 H2 N O17 S2 + 627.8774 6.297 28.61 (628.8847, 6173.61)(629.8846, 1800.75) FindByMolecularFeature C23 H2 N O17 S2 1
C23 H2 N4 O9 [ C23 H2 N4 O9, overall=32.62, db=0.00, mfg=65.25 ] C23 H2 N4 O9 - 477.9829 5.267 32.62 (476.9756, 1879.01)(477.9768, 713.5) FindByMolecularFeature C23 H2 N4 O9 1
C23 H22 N20 O5 [ C23 H22 N20 O5, overall=38.52, db=0.00, mfg=77.04 ] C23 H22 N20 O5 + 658.2077 3.353 38.52 (659.215, 8052.96)(660.2189, 2310.89) FindByMolecularFeature C23 H22 N20 O5 1
C23 H23 N [ C23 H23 N, overall=38.25, db=0.00, mfg=76.50 ] C23 H23 N - 313.1846 12.808 38.25 (312.1773, 2611.77)(313.1784, 672.62) FindByMolecularFeature C23 H23 N 1
C23 H24 N11 O2 [ C23 H24 N11 O2, overall=41.01, db=0.00, mfg=82.01 ] C23 H24 N11 O2 + 486.2116 5.293 41.01 (487.2189, 10581.44)(488.2205, 3033.24) FindByMolecularFeature C23 H24 N11 O2 1
C23 H24 N11 O2 +5.449 [ C23 H24 N11 O2, overall=40.08, db=0.00, mfg=80.17 ] C23 H24 N11 O2 +5.449 + 486.211 5.449 40.08 (487.2182, 23360.29)(488.2225, 6800.79) FindByMolecularFeature C23 H24 N11 O2 1
C23 H28 N20 O4 [ C23 H28 N20 O4, overall=37.11, db=0.00, mfg=74.21 ] C23 H28 N20 O4 - 648.2598 9.158 37.11 (647.2525, 1983.01)(648.2563, 733.88) FindByMolecularFeature C23 H28 N20 O4 1
C23 H29 O [ C23 H29 O, overall=34.39, db=0.00, mfg=68.78 ] C23 H29 O + 321.2221 10.594 34.39 (339.2557, 4627.16)(340.262, 1491.53)(643.4545, 1335.69) FindByMolecularFeature C23 H29 O 1
C23 H29 O S [ C23 H29 O S, overall=23.80, db=0.00, mfg=47.60 ] C23 H29 O S + 353.1934 4.802 23.8 (354.2011, 1698.94)(371.2269, 1784.68) FindByMolecularFeature C23 H29 O S 1
C23 H3 Cl N6 [ C23 H3 Cl N6, overall=42.22, db=0.00, mfg=84.43 ] C23 H3 Cl N6 - 398.0101 5.025 42.22 (397.003, 2030.84)(443.0082, 2427.97)(444.0113, 683.13)(445.008, 964.27) FindByMolecularFeature C23 H3 Cl N6 1
C23 H30 N14 [ C23 H30 N14, overall=39.89, db=0.00, mfg=79.78 ] C23 H30 N14 - 502.2767 4.725 39.89 (501.2694, 6074.99)(502.2734, 1814.56) FindByMolecularFeature C23 H30 N14 1
C23 H30 N23 O2 [ C23 H30 N23 O2, overall=39.48, db=0.00, mfg=78.95 ] C23 H30 N23 O2 + 660.2949 1.622 39.48 (661.3022, 9716.54)(662.3055, 3149.24) FindByMolecularFeature C23 H30 N23 O2 1
C23 H32 [ C23 H32, overall=38.47, db=0.00, mfg=76.94 ] C23 H32 + 308.2501 7.804 38.47 (309.2574, 6773.02)(310.2595, 2050.21) FindByMolecularFeature C23 H32 1
C23 H32 N24 O5 [ C23 H32 N24 O5, overall=36.93, db=0.00, mfg=73.86 ] C23 H32 N24 O5 - 724.2984 3.786 36.93 (723.2911, 3969.64)(724.2961, 1202.48) FindByMolecularFeature C23 H32 N24 O5 1
C23 H34 N4 O6 [ C23 H34 N4 O6, overall=49.79, db=0.00, mfg=99.57 ] C23 H34 N4 O6 + 462.2478 5.352 49.79 (485.2381, 1356.53)(463.255, 26555.96)(464.2585, 6942.64)(465.2604, 1335.18) FindByMolecularFeature C23 H34 N4 O6 1
C23 H34 O [ C23 H34 O, overall=42.13, db=0.00, mfg=84.26 ] C23 H34 O + 326.2611 9.89 42.13 (309.258, 13547.57)(310.2617, 3535.22)(327.2673, 2285.34) FindByMolecularFeature C23 H34 O 1
C23 H35 N11 O4 [ C23 H35 N11 O4, overall=39.50, db=0.00, mfg=79.00 ] C23 H35 N11 O4 - 529.2868 6.844 39.5 (528.2795, 2661.74)(529.2819, 852.89) FindByMolecularFeature C23 H35 N11 O4 1
C23 H35 S3 [ C23 H35 S3, overall=23.80, db=0.00, mfg=47.60 ] C23 H35 S3 + 407.1879 1.402 23.8 (430.1794, 1383.2)(408.1944, 3111.14)(409.1862, 1494.24)(410.179, 1561.33) FindByMolecularFeature C23 H35 S3 1
C23 H36 N17 O [ C23 H36 N17 O, overall=40.21, db=0.00, mfg=80.41 ] C23 H36 N17 O - 566.3283 7.126 40.21 (565.321, 2255.08)(566.323, 733.51) FindByMolecularFeature C23 H36 N17 O 1
C23 H39 N4 O10 [ C23 H39 N4 O10, overall=48.50, db=0.00, mfg=97.00 ] C23 H39 N4 O10 - 531.2661 6.615 48.5 (530.2588, 11079.06)(531.2618, 3262.2)(532.2638, 911.7) FindByMolecularFeature C23 H39 N4 O10 1
C23 H40 O2 S3 [ C23 H40 O2 S3, overall=23.81, db=0.00, mfg=47.62 ] C23 H40 O2 S3 + 444.22 3.753 23.81 (467.2096, 2472.17)(445.2263, 1788.64) FindByMolecularFeature C23 H40 O2 S3 1
C23 H42 N3 O5 [ C23 H42 N3 O5, overall=48.97, db=0.00, mfg=97.94 ] C23 H42 N3 O5 + 440.3129 12.286 48.97 (441.3243, 1447.29)(458.3466, 31363.37)(459.35, 9304.1)(460.353, 1845.44) FindByMolecularFeature C23 H42 N3 O5 1
C23 H45 N8 O [ C23 H45 N8 O, overall=32.59, db=0.00, mfg=65.18 ] C23 H45 N8 O + 449.371 13.497 32.59 (450.3783, 2693.54)(451.3826, 1122.64) FindByMolecularFeature C23 H45 N8 O 1
C23 H48 Cl N10 O6 [ C23 H48 Cl N10 O6, overall=23.81, db=0.00, mfg=47.62 ] C23 H48 Cl N10 O6 + 595.3446 9.138 23.81 (618.3337, 7473.55)(596.352, 24537.76) FindByMolecularFeature C23 H48 Cl N10 O6 1
C23 H49 N11 O [ C23 H49 N11 O, overall=28.22, db=0.00, mfg=56.43 ] C23 H49 N11 O + 495.4139 13.284 28.22 (496.4212, 3306.73)(497.4151, 1411.45) FindByMolecularFeature C23 H49 N11 O 1
C23 H50 N11 O17 S [ C23 H50 N11 O17 S, overall=32.42, db=0.00, mfg=64.84 ] C23 H50 N11 O17 S - 784.3111 3.161 32.42 (783.3038, 3902.14)(784.3053, 857.55) FindByMolecularFeature C23 H50 N11 O17 S 1
C23 H51 Cl N13 O S2 [ C23 H51 Cl N13 O S2, overall=35.31, db=0.00, mfg=70.61 ] C23 H51 Cl N13 O S2 + 624.3508 6.939 35.31 (625.358, 7078.76)(626.3599, 2872.31)(627.3414, 3906.55)(628.3411, 1934.53) FindByMolecularFeature C23 H51 Cl N13 O S2 1
C23 H52 N22 O6 [ C23 H52 N22 O6, overall=35.15, db=0.00, mfg=70.30 ] C23 H52 N22 O6 + 732.4426 12.497 35.15 (733.4499, 3231.96)(734.4558, 1183.52) FindByMolecularFeature C23 H52 N22 O6 1
C23 H7 Cl N O14 S3 [ C23 H7 Cl N O14 S3, overall=23.81, db=0.00, mfg=47.62 ] C23 H7 Cl N O14 S3 + 651.8731 0.878 23.81 (634.8717, 5911.53)(652.879, 8069.89) FindByMolecularFeature C23 H7 Cl N O14 S3 1
C23 H7 Cl N4 O4 S3 [ C23 H7 Cl N4 O4 S3, overall=39.64, db=0.00, mfg=79.27 ] C23 H7 Cl N4 O4 S3 - 533.9314 12.808 39.64 (532.9241, 3246.02)(533.9279, 1126.45)(534.9218, 1706.14) FindByMolecularFeature C23 H7 Cl N4 O4 S3 1
C23 H7 N4 O4 [ C23 H7 N4 O4, overall=40.82, db=0.00, mfg=81.64 ] C23 H7 N4 O4 - 403.0472 4.484 40.82 (402.04, 2310.16)(403.043, 642.48) FindByMolecularFeature C23 H7 N4 O4 1
C23 H8 N4 S2 [ C23 H8 N4 S2, overall=23.81, db=0.00, mfg=47.62 ] C23 H8 N4 S2 - 404.0201 3.263 23.81 (403.0133, 2444.63)(449.0172, 927.46) FindByMolecularFeature C23 H8 N4 S2 1
C24 H12 O3 [ C24 H12 O3, overall=40.37, db=0.00, mfg=80.75 ] C24 H12 O3 + 348.0782 5.012 40.37 (371.0674, 17761.52)(372.0721, 3282.31)(349.0855, 20568.83)(350.0887, 4425.37) FindByMolecularFeature C24 H12 O3 1
C24 H17 O3 [ C24 H17 O3, overall=23.81, db=0.00, mfg=47.62 ] C24 H17 O3 + 353.1176 1.635 23.81 (354.1243, 1552.17)(371.1516, 2114.91) FindByMolecularFeature C24 H17 O3 1
C24 H18 O [ C24 H18 O, overall=32.26, db=0.00, mfg=64.53 ] C24 H18 O + 322.1375 5.094 32.26 (323.1447, 5854.8)(324.1492, 1926.52) FindByMolecularFeature C24 H18 O 1
C24 H19 Cl O11 [ C24 H19 Cl O11, overall=42.35, db=0.00, mfg=84.71 ] C24 H19 Cl O11 - 518.0616 4.412 42.35 (517.0543, 3214.64)(518.0573, 883.14)(519.0554, 1142.44) FindByMolecularFeature C24 H19 Cl O11 1
C24 H19 N4 O2 [ C24 H19 N4 O2, overall=23.80, db=0.00, mfg=47.60 ] C24 H19 N4 O2 + 395.1489 1.393 23.8 (396.158, 1896.07)(413.181, 1848.22) FindByMolecularFeature C24 H19 N4 O2 1
C24 H2 N2 O10 [ C24 H2 N2 O10, overall=38.11, db=0.00, mfg=76.22 ] C24 H2 N2 O10 - 477.9718 5.585 38.11 (476.9645, 4959.88)(477.969, 1207.56) FindByMolecularFeature C24 H2 N2 O10 1
C24 H21 N15 O3 +8.269 [ C24 H21 N15 O3, overall=36.70, db=0.00, mfg=73.39 ] C24 H21 N15 O3 +8.269 + 567.1949 8.269 36.7 (590.1845, 1767.18)(568.202, 3106.77)(569.2044, 1206.53) FindByMolecularFeature C24 H21 N15 O3 1
C24 H24 Cl N4 O3 [ C24 H24 Cl N4 O3, overall=23.81, db=0.00, mfg=47.62 ] C24 H24 Cl N4 O3 + 451.1538 4.167 23.81 (474.1422, 2689.19)(452.1618, 2815.41)(469.1875, 1318.0) FindByMolecularFeature C24 H24 Cl N4 O3 1
C24 H25 N13 O4 [ C24 H25 N13 O4, overall=40.32, db=0.00, mfg=80.64 ] C24 H25 N13 O4 + 559.2145 3.157 40.32 (542.212, 5351.41)(543.2144, 1706.23)(582.2026, 4526.59)(560.2228, 2658.08) FindByMolecularFeature C24 H25 N13 O4 1
C24 H26 N11 O2 [ C24 H26 N11 O2, overall=40.05, db=0.00, mfg=80.11 ] C24 H26 N11 O2 + 500.2273 5.705 40.05 (501.2346, 12601.97)(502.2385, 3746.68) FindByMolecularFeature C24 H26 N11 O2 1
C24 H28 N24 O4 [ C24 H28 N24 O4, overall=37.00, db=0.00, mfg=74.01 ] C24 H28 N24 O4 + 716.2713 3.271 37 (717.2786, 7555.0)(718.2804, 2879.85) FindByMolecularFeature C24 H28 N24 O4 1
C24 H28 N24 O4 +3.366 [ C24 H28 N24 O4, overall=36.98, db=0.00, mfg=73.96 ] C24 H28 N24 O4 +3.366 + 716.2712 3.366 36.98 (717.2785, 4458.97)(718.2817, 1691.83) FindByMolecularFeature C24 H28 N24 O4 1
C24 H28 N4 S3 [ C24 H28 N4 S3, overall=23.81, db=0.00, mfg=47.62 ] C24 H28 N4 S3 + 468.1476 1.624 23.81 (491.1368, 4561.49)(486.1816, 1433.8) FindByMolecularFeature C24 H28 N4 S3 1
C24 H29 N12 +6.486 [ C24 H29 N12, overall=35.12, db=0.00, mfg=70.24 ] C24 H29 N12 +6.486 + 485.264 6.486 35.12 (486.2712, 5189.07)(487.2744, 2124.74) FindByMolecularFeature C24 H29 N12 1
C24 H29 N24 O2 [ C24 H29 N24 O2, overall=36.35, db=0.00, mfg=72.69 ] C24 H29 N24 O2 + 685.2901 1.397 36.35 (686.2973, 5417.72)(687.3016, 2127.5) FindByMolecularFeature C24 H29 N24 O2 1
C24 H30 N2 [ C24 H30 N2, overall=35.15, db=0.00, mfg=70.31 ] C24 H30 N2 + 346.2399 9.699 35.15 (369.2297, 5681.83)(370.2349, 2025.74)(364.2696, 2366.93) FindByMolecularFeature C24 H30 N2 1
C24 H30 N24 O5 [ C24 H30 N24 O5, overall=38.10, db=0.00, mfg=76.20 ] C24 H30 N24 O5 + 734.2821 1.628 38.1 (735.2894, 6019.51)(736.2928, 1942.49) FindByMolecularFeature C24 H30 N24 O5 1
C24 H30 N4 O6 [ C24 H30 N4 O6, overall=49.57, db=0.00, mfg=99.14 ] C24 H30 N4 O6 + 470.217 5.673 49.57 (471.2243, 262265.0)(472.2268, 71545.2)(473.2299, 14291.63) FindByMolecularFeature C24 H30 N4 O6 1
C24 H32 N10 O3 [ C24 H32 N10 O3, overall=39.63, db=0.00, mfg=79.27 ] C24 H32 N10 O3 + 508.2651 5.649 39.63 (509.2724, 4724.29)(510.2763, 1481.39) FindByMolecularFeature C24 H32 N10 O3 1
C24 H33 N6 O2 S2 [ C24 H33 N6 O2 S2, overall=23.81, db=0.00, mfg=47.61 ] C24 H33 N6 O2 S2 + 501.2099 3.464 23.81 (524.1998, 1631.84)(519.2433, 1554.2) FindByMolecularFeature C24 H33 N6 O2 S2 1
C24 H34 N23 O2 [ C24 H34 N23 O2, overall=38.29, db=0.00, mfg=76.59 ] C24 H34 N23 O2 + 676.3259 3.505 38.29 (677.3332, 12110.68)(678.3374, 4147.79) FindByMolecularFeature C24 H34 N23 O2 1
C24 H34 N3 O3 [ C24 H34 N3 O3, overall=38.37, db=0.00, mfg=76.74 ] C24 H34 N3 O3 + 412.2601 9.356 38.37 (435.25, 4736.38)(436.2502, 1359.72)(825.5228, 2318.45) FindByMolecularFeature C24 H34 N3 O3 1
C24 H34 N3 O4 [ C24 H34 N3 O4, overall=47.83, db=0.00, mfg=95.66 ] C24 H34 N3 O4 + 428.254 8.412 47.83 (451.2468, 1543.0)(429.2611, 32336.15)(430.2654, 9153.7)(431.2675, 2172.91) FindByMolecularFeature C24 H34 N3 O4 1
C24 H34 N7 O2 [ C24 H34 N7 O2, overall=40.25, db=0.00, mfg=80.50 ] C24 H34 N7 O2 + 452.2769 7.157 40.25 (453.2842, 5953.95)(454.2885, 1541.44) FindByMolecularFeature C24 H34 N7 O2 1
C24 H35 N6 O4 [ C24 H35 N6 O4, overall=39.96, db=0.00, mfg=79.92 ] C24 H35 N6 O4 + 471.2722 5.454 39.96 (472.2794, 5218.32)(473.2832, 1591.96) FindByMolecularFeature C24 H35 N6 O4 1
C24 H36 N13 O4 [ C24 H36 N13 O4, overall=38.67, db=0.00, mfg=77.34 ] C24 H36 N13 O4 + 570.3009 4.424 38.67 (571.3082, 5715.37)(572.3129, 1595.25) FindByMolecularFeature C24 H36 N13 O4 1
C24 H42 N7 S2 [ C24 H42 N7 S2, overall=23.81, db=0.00, mfg=47.62 ] C24 H42 N7 S2 - 492.2906 7.2 23.81 (491.287, 714.59)(551.303, 1545.67)(552.3042, 986.85) FindByMolecularFeature C24 H42 N7 S2 1
C24 H45 N22 O2 [ C24 H45 N22 O2, overall=38.42, db=0.00, mfg=76.83 ] C24 H45 N22 O2 + 673.4091 6.81 38.42 (674.4164, 4828.0)(675.4188, 1815.79) FindByMolecularFeature C24 H45 N22 O2 1
C24 H49 Cl N11 O S3 [ C24 H49 Cl N11 O S3, overall=28.66, db=0.00, mfg=57.32 ] C24 H49 Cl N11 O S3 - 638.2927 6.907 28.66 (637.2854, 1361.27)(638.2832, 665.63)(639.3004, 960.45) FindByMolecularFeature C24 H49 Cl N11 O S3 1
C24 H49 N8 O3 [ C24 H49 N8 O3, overall=33.01, db=0.00, mfg=66.02 ] C24 H49 N8 O3 + 497.3929 12.197 33.01 (498.4001, 3610.52)(499.4016, 1521.36) FindByMolecularFeature C24 H49 N8 O3 1
C24 H50 Cl2 N5 O9 S2 [ C24 H50 Cl2 N5 O9 S2, overall=23.81, db=0.00, mfg=47.62 ] C24 H50 Cl2 N5 O9 S2 + 686.2421 3.309 23.81 (669.2381, 4132.69)(687.25, 4451.64) FindByMolecularFeature C24 H50 Cl2 N5 O9 S2 1
C24 H50 N2 O14 S [ C24 H50 N2 O14 S, overall=45.01, db=0.00, mfg=90.02 ] C24 H50 N2 O14 S - 622.2982 8.271 45.01 (621.2909, 11167.42)(622.294, 3416.95)(623.2991, 1437.08) FindByMolecularFeature C24 H50 N2 O14 S 1
C24 H52 Cl2 N7 S5 [ C24 H52 Cl2 N7 S5, overall=23.81, db=0.00, mfg=47.62 ] C24 H52 Cl2 N7 S5 - 668.2259 9.068 23.81 (667.2192, 1455.87)(713.2235, 1370.45) FindByMolecularFeature C24 H52 Cl2 N7 S5 1
C24 H55 Cl2 N26 O S2 [ C24 H55 Cl2 N26 O S2, overall=33.56, db=0.00, mfg=67.12 ] C24 H55 Cl2 N26 O S2 - 857.3886 0.891 33.56 (856.3813, 5033.13)(857.3799, 2269.23)(858.375, 4219.75) FindByMolecularFeature C24 H55 Cl2 N26 O S2 1
C24 H8 N8 O3 [ C24 H8 N8 O3, overall=40.17, db=0.00, mfg=80.34 ] C24 H8 N8 O3 - 456.0712 4.615 40.17 (455.064, 2981.15)(456.0663, 890.64) FindByMolecularFeature C24 H8 N8 O3 1
C24 H9 Cl N2 O9 [ C24 H9 Cl N2 O9, overall=43.69, db=0.00, mfg=87.38 ] C24 H9 Cl N2 O9 - 504.0002 3.673 43.69 (502.993, 7183.25)(503.9964, 1826.68)(504.9911, 2552.3) FindByMolecularFeature C24 H9 Cl N2 O9 1
C24 N2 O [ C24 N2 O, overall=37.56, db=0.00, mfg=75.12 ] C24 N2 O - 332.0001 5.615 37.56 (330.995, 751.36)(376.9981, 5137.35)(378.0025, 1118.69) FindByMolecularFeature C24 N2 O 1
C25 H Cl O11 S5 [ C25 H Cl O11 S5, overall=21.88, db=0.00, mfg=43.76 ] C25 H Cl O11 S5 - 671.7843 0.874 21.88 (670.777, 2692.03)(671.7679, 1170.73)(672.7613, 1412.15) FindByMolecularFeature C25 H Cl O11 S5 1
C25 H14 N10 O14 +6.505 [ C25 H14 N10 O14, overall=37.95, db=0.00, mfg=75.90 ] C25 H14 N10 O14 +6.505 + 678.0691 6.505 37.95 (679.0763, 8672.94)(680.0796, 2590.51) FindByMolecularFeature C25 H14 N10 O14 1
C25 H19 N5 O6 [ C25 H19 N5 O6, overall=37.43, db=0.00, mfg=74.86 ] C25 H19 N5 O6 - 485.1336 6.041 37.43 (484.1264, 3323.77)(485.1304, 722.4) FindByMolecularFeature C25 H19 N5 O6 1
C25 H21 O4 [ C25 H21 O4, overall=30.43, db=0.00, mfg=60.85 ] C25 H21 O4 + 385.1418 3.477 30.43 (386.1491, 3546.97)(387.1592, 1330.38) FindByMolecularFeature C25 H21 O4 1
C25 H23 N13 [ C25 H23 N13, overall=37.57, db=0.00, mfg=75.14 ] C25 H23 N13 + 505.2186 7.481 37.57 (506.2259, 4641.94)(507.2309, 1601.66) FindByMolecularFeature C25 H23 N13 1
C25 H25 N7 O S [ C25 H25 N7 O S, overall=23.81, db=0.00, mfg=47.62 ] C25 H25 N7 O S + 471.1838 7.227 23.81 (494.1728, 4170.7)(472.1914, 3580.26) FindByMolecularFeature C25 H25 N7 O S 1
C25 H29 N10 O [ C25 H29 N10 O, overall=38.52, db=0.00, mfg=77.03 ] C25 H29 N10 O + 485.2525 7.564 38.52 (508.2419, 2745.44)(486.2597, 4817.09)(487.2622, 1749.49) FindByMolecularFeature C25 H29 N10 O 1
C25 H30 Cl2 N2 O S4 [ C25 H30 Cl2 N2 O S4, overall=23.81, db=0.00, mfg=47.62 ] C25 H30 Cl2 N2 O S4 - 572.0626 5.026 23.81 (571.056, 1826.4)(617.06, 1672.51) FindByMolecularFeature C25 H30 Cl2 N2 O S4 1
C25 H30 N21 O9 [ C25 H30 N21 O9, overall=37.03, db=0.00, mfg=74.06 ] C25 H30 N21 O9 + 768.2533 3.04 37.03 (791.2418, 9649.25)(792.2458, 3089.63)(786.2891, 3370.17) FindByMolecularFeature C25 H30 N21 O9 1
C25 H31 N10 [ C25 H31 N10, overall=38.48, db=0.00, mfg=76.96 ] C25 H31 N10 + 471.2722 5.314 38.48 (472.2795, 5686.32)(473.2842, 1899.92) FindByMolecularFeature C25 H31 N10 1
C25 H32 N O14 [ C25 H32 N O14, overall=34.48, db=0.00, mfg=68.95 ] C25 H32 N O14 - 570.1825 1.385 34.48 (569.1752, 5183.45)(570.1819, 1155.26) FindByMolecularFeature C25 H32 N O14 1
C25 H32 N4 O7 [ C25 H32 N4 O7, overall=49.68, db=0.00, mfg=99.36 ] C25 H32 N4 O7 + 500.2267 5.792 49.68 (501.234, 26591.92)(502.2376, 7572.31)(503.24, 1569.27) FindByMolecularFeature C25 H32 N4 O7 1
C25 H34 N7 O2 [ C25 H34 N7 O2, overall=40.47, db=0.00, mfg=80.95 ] C25 H34 N7 O2 + 464.2779 7.172 40.47 (487.2685, 1492.74)(465.2851, 7486.21)(466.2872, 2324.45) FindByMolecularFeature C25 H34 N7 O2 1
C25 H34 N7 O2 +6.257 [ C25 H34 N7 O2, overall=39.92, db=0.00, mfg=79.85 ] C25 H34 N7 O2 +6.257 + 464.2782 6.257 39.92 (465.2855, 7699.65)(466.2884, 2013.04) FindByMolecularFeature C25 H34 N7 O2 1
C25 H35 N16 O2 [ C25 H35 N16 O2, overall=35.43, db=0.00, mfg=70.87 ] C25 H35 N16 O2 - 591.3121 11.859 35.43 (590.3048, 3181.26)(591.3125, 1079.42) FindByMolecularFeature C25 H35 N16 O2 1
C25 H35 N4 O [ C25 H35 N4 O, overall=26.10, db=0.00, mfg=52.20 ] C25 H35 N4 O + 407.2755 7.788 26.1 (425.3084, 13956.57)(815.5641, 4338.7)(816.5785, 2718.74) FindByMolecularFeature C25 H35 N4 O 1
C25 H36 N4 O7 [ C25 H36 N4 O7, overall=49.52, db=0.00, mfg=99.04 ] C25 H36 N4 O7 + 504.2588 6.212 49.52 (527.2485, 7026.01)(528.2494, 2504.35)(505.2659, 32578.29)(506.2681, 9220.21)(507.2724, 1742.96) FindByMolecularFeature C25 H36 N4 O7 1
C25 H36 N7 O2 +7.348 [ C25 H36 N7 O2, overall=40.66, db=0.00, mfg=81.33 ] C25 H36 N7 O2 +7.348 + 466.2929 7.348 40.66 (489.2824, 3061.78)(467.3001, 13182.87)(468.303, 4126.75) FindByMolecularFeature C25 H36 N7 O2 1
C25 H38 N10 O2 [ C25 H38 N10 O2, overall=35.57, db=0.00, mfg=71.14 ] C25 H38 N10 O2 + 510.319 6.794 35.57 (533.3087, 2885.72)(511.326, 5317.49)(512.3272, 2086.39) FindByMolecularFeature C25 H38 N10 O2 1
C25 H39 N2 O2 [ C25 H39 N2 O2, overall=23.77, db=0.00, mfg=47.54 ] C25 H39 N2 O2 + 399.3003 8.439 23.77 (422.2902, 2179.15)(799.6052, 1639.65) FindByMolecularFeature C25 H39 N2 O2 1
C25 H4 N2 O18 S [ C25 H4 N2 O18 S, overall=29.67, db=0.00, mfg=59.35 ] C25 H4 N2 O18 S - 651.9167 13.419 29.67 (650.9094, 2116.61)(651.917, 628.17) FindByMolecularFeature C25 H4 N2 O18 S 1
C25 H40 O4 S3 [ C25 H40 O4 S3, overall=23.81, db=0.00, mfg=47.62 ] C25 H40 O4 S3 - 500.2088 3.249 23.81 (499.2016, 6410.54)(545.2051, 821.0) FindByMolecularFeature C25 H40 O4 S3 1
C25 H41 N16 O3 [ C25 H41 N16 O3, overall=37.12, db=0.00, mfg=74.23 ] C25 H41 N16 O3 + 613.3558 7.618 37.12 (614.363, 5153.4)(615.3646, 1315.92) FindByMolecularFeature C25 H41 N16 O3 1
C25 H41 N2 O S5 [ C25 H41 N2 O S5, overall=43.42, db=0.00, mfg=86.84 ] C25 H41 N2 O S5 - 545.1821 9.236 43.42 (544.1748, 2025.22)(545.1792, 616.87)(546.1745, 576.88) FindByMolecularFeature C25 H41 N2 O S5 1
C25 H42 N17 O [ C25 H42 N17 O, overall=32.76, db=0.00, mfg=65.52 ] C25 H42 N17 O - 596.3765 13.717 32.76 (595.3686, 790.85)(596.3728, 513.87)(641.375, 1820.66)(642.3737, 787.31) FindByMolecularFeature C25 H42 N17 O 1
C25 H43 N8 O2 [ C25 H43 N8 O2, overall=32.70, db=0.00, mfg=65.41 ] C25 H43 N8 O2 + 487.3518 11.79 32.7 (488.3591, 3548.83)(489.3609, 1550.81) FindByMolecularFeature C25 H43 N8 O2 1
C25 H43 O3 S [ C25 H43 O3 S, overall=23.81, db=0.00, mfg=47.61 ] C25 H43 O3 S + 423.2947 12.427 23.81 (441.3297, 2580.57)(864.6205, 2267.54) FindByMolecularFeature C25 H43 O3 S 1
C25 H45 N [ C25 H45 N, overall=39.13, db=0.00, mfg=78.25 ] C25 H45 N + 359.3558 12.481 39.13 (360.3631, 5427.05)(361.3665, 1779.72) FindByMolecularFeature C25 H45 N 1
C25 H45 N +12.604 [ C25 H45 N, overall=41.83, db=0.00, mfg=83.66 ] C25 H45 N +12.604 + 359.3551 12.604 41.83 (360.3624, 10571.31)(361.3658, 3044.67) FindByMolecularFeature C25 H45 N 1
C25 H45 N +12.805 [ C25 H45 N, overall=37.83, db=0.00, mfg=75.66 ] C25 H45 N +12.805 + 359.3552 12.805 37.83 (360.3624, 8529.31)(361.3652, 2988.24) FindByMolecularFeature C25 H45 N 1
C25 H45 N13 O11 [ C25 H45 N13 O11, overall=36.72, db=0.00, mfg=73.44 ] C25 H45 N13 O11 + 703.3356 3.432 36.72 (704.3429, 5200.88)(705.348, 1504.88) FindByMolecularFeature C25 H45 N13 O11 1
C25 H47 N O6 [ C25 H47 N O6, overall=49.64, db=0.00, mfg=99.27 ] C25 H47 N O6 + 457.3401 12.286 49.64 (458.3474, 28985.88)(459.3503, 8155.91)(460.3539, 1715.22) FindByMolecularFeature C25 H47 N O6 1
C25 H47 N15 [ C25 H47 N15, overall=37.84, db=0.00, mfg=75.68 ] C25 H47 N15 + 557.4131 11.136 37.84 (558.4203, 3521.12)(559.424, 1323.74) FindByMolecularFeature C25 H47 N15 1
C25 H56 N11 O14 S3 [ C25 H56 N11 O14 S3, overall=43.23, db=0.00, mfg=86.45 ] C25 H56 N11 O14 S3 - 830.3154 3.278 43.23 (829.3082, 3341.74)(830.3121, 1069.31)(831.3139, 762.6) FindByMolecularFeature C25 H56 N11 O14 S3 1
C25 O21 [ C25 O21, overall=31.35, db=0.00, mfg=62.69 ] C25 O21 + 635.8938 6.445 31.35 (636.9011, 22942.31)(637.9037, 3061.42) FindByMolecularFeature C25 O21 1
C26 H Cl3 N O8 S4 [ C26 H Cl3 N O8 S4, overall=23.77, db=0.00, mfg=47.55 ] C26 H Cl3 N O8 S4 - 687.7608 0.874 23.77 (686.7529, 12947.17)(732.7635, 1810.9) FindByMolecularFeature C26 H Cl3 N O8 S4 1
C26 H N2 O2 [ C26 H N2 O2, overall=39.83, db=0.00, mfg=79.66 ] C26 H N2 O2 - 373.003 4.484 39.83 (371.9954, 1529.59)(418.0013, 2786.89)(419.0044, 745.29) FindByMolecularFeature C26 H N2 O2 1
C26 H10 O3 [ C26 H10 O3, overall=39.02, db=0.00, mfg=78.04 ] C26 H10 O3 - 370.0628 5.599 39.02 (369.0562, 2507.49)(370.0603, 796.65)(415.0596, 1528.42) FindByMolecularFeature C26 H10 O3 1
C26 H20 Cl3 N2 S [ C26 H20 Cl3 N2 S, overall=23.81, db=0.00, mfg=47.62 ] C26 H20 Cl3 N2 S + 497.0414 6.455 23.81 (515.0751, 4348.48)(1012.1183, 1858.23) FindByMolecularFeature C26 H20 Cl3 N2 S 1
C26 H28 N3 O [ C26 H28 N3 O, overall=35.04, db=0.00, mfg=70.07 ] C26 H28 N3 O + 398.2265 3.183 35.04 (399.2338, 4377.25)(400.2255, 1444.94) FindByMolecularFeature C26 H28 N3 O 1
C26 H28 S5 [ C26 H28 S5, overall=37.98, db=0.00, mfg=75.96 ] C26 H28 S5 + 500.081 12.601 37.98 (501.0883, 6844.23)(502.0865, 2434.45)(503.0847, 2441.06) FindByMolecularFeature C26 H28 S5 1
C26 H29 N7 O3 [ C26 H29 N7 O3, overall=33.62, db=0.00, mfg=67.23 ] C26 H29 N7 O3 + 487.2326 6.448 33.62 (488.2399, 3032.57)(489.2453, 1216.85) FindByMolecularFeature C26 H29 N7 O3 1
C26 H3 N2 O11 [ C26 H3 N2 O11, overall=37.35, db=0.00, mfg=74.71 ] C26 H3 N2 O11 - 518.9733 3.673 37.35 (517.966, 5332.62)(518.9675, 1596.24) FindByMolecularFeature C26 H3 N2 O11 1
C26 H30 N28 O3 [ C26 H30 N28 O3, overall=36.63, db=0.00, mfg=73.26 ] C26 H30 N28 O3 - 782.3039 3.056 36.63 (781.2972, 3228.91)(782.3016, 1126.92)(827.3008, 1679.02)(828.3068, 727.44) FindByMolecularFeature C26 H30 N28 O3 1
C26 H31 N O2 S [ C26 H31 N O2 S, overall=23.81, db=0.00, mfg=47.62 ] C26 H31 N O2 S + 421.2064 1.394 23.81 (444.1927, 1937.9)(422.2148, 6220.46) FindByMolecularFeature C26 H31 N O2 S 1
C26 H31 N2 O2 [ C26 H31 N2 O2, overall=36.73, db=0.00, mfg=73.47 ] C26 H31 N2 O2 + 403.24 1.395 36.73 (404.2473, 5175.59)(405.2455, 1452.33) FindByMolecularFeature C26 H31 N2 O2 1
C26 H34 Cl O28 S4 [ C26 H34 Cl O28 S4, overall=36.66, db=0.00, mfg=73.33 ] C26 H34 Cl O28 S4 - 956.9793 1.538 36.66 (955.972, 7389.99)(956.9763, 1243.82)(957.9711, 2815.42) FindByMolecularFeature C26 H34 Cl O28 S4 1
C26 H34 N15 [ C26 H34 N15, overall=38.72, db=0.00, mfg=77.44 ] C26 H34 N15 + 556.312 7.548 38.72 (557.3192, 6359.43)(558.3231, 2307.1) FindByMolecularFeature C26 H34 N15 1
C26 H40 O8 +7.276 [ C26 H40 O8, overall=49.94, db=0.00, mfg=99.89 ] C26 H40 O8 +7.276 + 480.2724 7.276 49.94 (503.2616, 89209.83)(504.2645, 25666.56)(505.2684, 5456.47)(983.5323, 19518.0)(984.5365, 11327.95)(985.5385, 4094.44)(481.2798, 159646.03)(482.2828, 46293.38)(483.2863, 9567.91)(484.2899, 1451.14)(498.3062, 124036.98)(499.3093, 36946.14)(500.3121, 7519.65)(501.31, 903.36)(978.5751, 1921.92) FindByMolecularFeature C26 H40 O8 1
C26 H42 O7 [ C26 H42 O7, overall=49.50, db=0.00, mfg=99.01 ] C26 H42 O7 + 466.2928 6.833 49.5 (449.2889, 14597.61)(450.2921, 4439.33)(489.2818, 19391.49)(490.2849, 5928.93)(491.2873, 1411.51)(467.3003, 43632.91)(468.3033, 12691.44)(469.3079, 2851.0) FindByMolecularFeature C26 H42 O7 1
C26 H44 N3 O7 [ C26 H44 N3 O7, overall=23.81, db=0.00, mfg=47.62 ] C26 H44 N3 O7 + 510.3186 6.755 23.81 (533.3093, 2862.86)(511.3252, 6247.51) FindByMolecularFeature C26 H44 N3 O7 1
C26 H47 N11 O2 [ C26 H47 N11 O2, overall=35.71, db=0.00, mfg=71.42 ] C26 H47 N11 O2 + 545.3925 12.35 35.71 (546.3998, 3275.65)(547.3995, 1232.69) FindByMolecularFeature C26 H47 N11 O2 1
C26 H5 N3 O19 S [ C26 H5 N3 O19 S, overall=29.93, db=0.00, mfg=59.87 ] C26 H5 N3 O19 S + 694.9236 6.336 29.93 (695.9309, 7916.04)(696.9361, 1303.69) FindByMolecularFeature C26 H5 N3 O19 S 1
C26 H50 N3 O20 -3.955 [ C26 H50 N3 O20, overall=31.74, db=0.00, mfg=63.49 ] C26 H50 N3 O20 -3.955 - 724.2982 3.955 31.74 (723.2909, 3559.45)(724.2959, 613.14) FindByMolecularFeature C26 H50 N3 O20 1
C26 H56 N O14 [ C26 H56 N O14, overall=36.80, db=0.00, mfg=73.59 ] C26 H56 N O14 + 606.371 6.118 36.8 (607.3783, 37891.85)(608.3813, 8844.52) FindByMolecularFeature C26 H56 N O14 1
C26 H56 N9 O21 S [ C26 H56 N9 O21 S, overall=45.17, db=0.00, mfg=90.34 ] C26 H56 N9 O21 S + 862.3291 3.646 45.17 (863.3364, 22944.92)(864.339, 6535.73)(865.3415, 3314.15) FindByMolecularFeature C26 H56 N9 O21 S 1
C26 H60 N6 O22 S [ C26 H60 N6 O22 S, overall=39.76, db=0.00, mfg=79.52 ] C26 H60 N6 O22 S + 840.3473 3.707 39.76 (823.343, 2322.67)(824.3476, 1771.83)(863.3363, 18699.38)(864.3394, 3656.5)(865.3418, 2630.25)(841.3557, 3243.55)(842.3589, 1385.98)(858.3814, 6071.73)(859.385, 2449.22) FindByMolecularFeature C26 H60 N6 O22 S 1
C26 H8 N O12 [ C26 H8 N O12, overall=32.23, db=0.00, mfg=64.46 ] C26 H8 N O12 - 526.005 4.414 32.23 (524.9977, 2203.82)(525.9976, 803.32) FindByMolecularFeature C26 H8 N O12 1
C27 H18 N8 O15 +6.57 [ C27 H18 N8 O15, overall=35.85, db=0.00, mfg=71.70 ] C27 H18 N8 O15 +6.57 + 694.088 6.57 35.85 (695.0953, 4775.95)(696.1001, 1584.71) FindByMolecularFeature C27 H18 N8 O15 1
C27 H20 N20 [ C27 H20 N20, overall=35.88, db=0.00, mfg=71.76 ] C27 H20 N20 - 624.2183 7.764 35.88 (623.2105, 2145.88)(624.2121, 947.37)(669.2173, 1498.89) FindByMolecularFeature C27 H20 N20 1
C27 H21 Cl N18 O3 S4 [ C27 H21 Cl N18 O3 S4, overall=36.06, db=0.00, mfg=72.12 ] C27 H21 Cl N18 O3 S4 - 808.0622 5.599 36.06 (807.055, 2278.67)(808.0545, 1110.72)(809.052, 1350.32) FindByMolecularFeature C27 H21 Cl N18 O3 S4 1
C27 H24 N15 O2 [ C27 H24 N15 O2, overall=39.25, db=0.00, mfg=78.50 ] C27 H24 N15 O2 + 590.2232 6.635 39.25 (591.2304, 8276.04)(592.2338, 2754.81) FindByMolecularFeature C27 H24 N15 O2 1
C27 H25 O [ C27 H25 O, overall=40.41, db=0.00, mfg=80.82 ] C27 H25 O + 365.1902 4.495 40.41 (388.1791, 12437.38)(389.1835, 3266.86)(366.2006, 1350.14) FindByMolecularFeature C27 H25 O 1
C27 H28 N6 O3 [ C27 H28 N6 O3, overall=39.37, db=0.00, mfg=78.74 ] C27 H28 N6 O3 + 484.2217 4.95 39.37 (485.2289, 4301.68)(486.2328, 1424.48) FindByMolecularFeature C27 H28 N6 O3 1
C27 H32 N25 O5 [ C27 H32 N25 O5, overall=37.21, db=0.00, mfg=74.42 ] C27 H32 N25 O5 - 786.3011 3.301 37.21 (785.2938, 4966.1)(786.2954, 1871.67) FindByMolecularFeature C27 H32 N25 O5 1
C27 H35 N22 [ C27 H35 N22, overall=35.13, db=0.00, mfg=70.27 ] C27 H35 N22 + 667.3397 12.859 35.13 (668.3469, 4202.13)(669.3512, 1757.23) FindByMolecularFeature C27 H35 N22 1
C27 H43 N22 O [ C27 H43 N22 O, overall=38.31, db=0.00, mfg=76.62 ] C27 H43 N22 O + 691.3994 5.467 38.31 (692.4067, 18476.56)(693.4099, 6544.43) FindByMolecularFeature C27 H43 N22 O 1
C27 H44 N17 O13 S [ C27 H44 N17 O13 S, overall=32.36, db=0.00, mfg=64.72 ] C27 H44 N17 O13 S - 846.3032 3.163 32.36 (845.2959, 2445.63)(846.2981, 689.98) FindByMolecularFeature C27 H44 N17 O13 S 1
C27 H45 Cl N16 O3 S [ C27 H45 Cl N16 O3 S, overall=26.92, db=0.00, mfg=53.85 ] C27 H45 Cl N16 O3 S - 708.3292 6.947 26.92 (707.322, 1772.74)(708.3299, 985.22)(709.3043, 1223.04) FindByMolecularFeature C27 H45 Cl N16 O3 S 1
C27 H46 N19 [ C27 H46 N19, overall=35.31, db=0.00, mfg=70.61 ] C27 H46 N19 - 636.4179 4.804 35.31 (635.4106, 2551.05)(636.4153, 1082.34) FindByMolecularFeature C27 H46 N19 1
C27 H47 N11 O20 [ C27 H47 N11 O20, overall=34.01, db=0.00, mfg=68.02 ] C27 H47 N11 O20 - 845.3001 3.165 34.01 (844.2928, 3919.73)(845.297, 1487.42) FindByMolecularFeature C27 H47 N11 O20 1
C27 H62 N25 O8 [ C27 H62 N25 O8, overall=36.76, db=0.00, mfg=73.52 ] C27 H62 N25 O8 + 864.5208 12.431 36.76 (865.528, 5643.6)(866.5306, 2085.89) FindByMolecularFeature C27 H62 N25 O8 1
C27 H9 N11 [ C27 H9 N11, overall=29.27, db=0.00, mfg=58.55 ] C27 H9 N11 + 487.1066 12.6 29.27 (488.1139, 3496.99)(489.1099, 1591.68) FindByMolecularFeature C27 H9 N11 1
C28 H Cl2 O2 S4 [ C28 H Cl2 O2 S4, overall=23.80, db=0.00, mfg=47.61 ] C28 H Cl2 O2 S4 + 566.8257 6.052 23.8 (567.831, 1304.71)(584.8596, 461615.7)(585.8617, 55329.82)(586.8564, 4135.39) FindByMolecularFeature C28 H Cl2 O2 S4 1
C28 H13 N15 O18 S [ C28 H13 N15 O18 S, overall=31.57, db=0.00, mfg=63.14 ] C28 H13 N15 O18 S + 879.0283 6.231 31.57 (880.0356, 5186.25)(881.0384, 1317.15) FindByMolecularFeature C28 H13 N15 O18 S 1
C28 H16 N17 O11 [ C28 H16 N17 O11, overall=33.82, db=0.00, mfg=67.63 ] C28 H16 N17 O11 + 766.1212 6.65 33.82 (767.1285, 2634.16)(768.1288, 1101.53) FindByMolecularFeature C28 H16 N17 O11 1
C28 H17 Cl N18 S5 [ C28 H17 Cl N18 S5, overall=37.07, db=0.00, mfg=74.15 ] C28 H17 Cl N18 S5 - 800.0175 5.029 37.07 (799.0113, 6615.73)(800.0106, 2404.61)(801.0068, 3095.99)(802.0072, 1247.25)(803.0035, 1925.93)(845.0096, 1314.17) FindByMolecularFeature C28 H17 Cl N18 S5 1
C28 H2 N2 O21 [ C28 H2 N2 O21, overall=35.47, db=0.00, mfg=70.94 ] C28 H2 N2 O21 - 701.9141 13.745 35.47 (700.9068, 3124.2)(701.9118, 919.42) FindByMolecularFeature C28 H2 N2 O21 1
C28 H24 Cl2 N2 O21 [ C28 H24 Cl2 N2 O21, overall=37.93, db=0.00, mfg=75.86 ] C28 H24 Cl2 N2 O21 - 794.0253 5.035 37.93 (793.018, 4722.62)(794.0217, 1353.33)(795.0148, 4291.96)(796.0165, 1452.18) FindByMolecularFeature C28 H24 Cl2 N2 O21 1
C28 H25 Cl O [ C28 H25 Cl O, overall=23.81, db=0.00, mfg=47.62 ] C28 H25 Cl O - 412.1599 3.411 23.81 (411.1521, 855.32)(457.1582, 2927.71) FindByMolecularFeature C28 H25 Cl O 1
C28 H26 N27 O5 [ C28 H26 N27 O5, overall=35.33, db=0.00, mfg=70.65 ] C28 H26 N27 O5 + 820.2611 3.183 35.33 (821.2683, 3228.88)(822.2729, 1254.28) FindByMolecularFeature C28 H26 N27 O5 1
C28 H26 N6 O4 [ C28 H26 N6 O4, overall=33.98, db=0.00, mfg=67.97 ] C28 H26 N6 O4 - 510.2 7.861 33.98 (509.1935, 2271.44)(510.1984, 949.98)(555.1948, 758.15) FindByMolecularFeature C28 H26 N6 O4 1
C28 H28 N18 O3 [ C28 H28 N18 O3, overall=38.41, db=0.00, mfg=76.82 ] C28 H28 N18 O3 + 664.2602 3.356 38.41 (687.2491, 4466.24)(688.251, 1512.11)(682.2952, 1590.4) FindByMolecularFeature C28 H28 N18 O3 1
C28 H3 Cl3 N S4 [ C28 H3 Cl3 N S4, overall=23.81, db=0.00, mfg=47.62 ] C28 H3 Cl3 N S4 - 585.8216 0.873 23.81 (1170.6432, 598.94)(584.8141, 11042.53) FindByMolecularFeature C28 H3 Cl3 N S4 1
C28 H30 O2 [ C28 H30 O2, overall=35.32, db=0.00, mfg=70.65 ] C28 H30 O2 + 398.227 3.227 35.32 (399.2343, 6703.46)(400.23, 2144.54) FindByMolecularFeature C28 H30 O2 1
C28 H36 N19 O3 [ C28 H36 N19 O3, overall=36.64, db=0.00, mfg=73.29 ] C28 H36 N19 O3 - 686.3247 9.233 36.64 (685.3175, 4296.36)(686.3206, 1793.6) FindByMolecularFeature C28 H36 N19 O3 1
C28 H36 N30 O [ C28 H36 N30 O, overall=36.99, db=0.00, mfg=73.99 ] C28 H36 N30 O + 808.3682 3.304 36.99 (809.3755, 5673.84)(810.3764, 2260.32) FindByMolecularFeature C28 H36 N30 O 1
C28 H36 O4 S [ C28 H36 O4 S, overall=48.02, db=0.00, mfg=96.05 ] C28 H36 O4 S + 468.2335 3.098 48.02 (469.2408, 15501.51)(470.2447, 4174.19)(471.2417, 1360.35) FindByMolecularFeature C28 H36 O4 S 1
C28 H40 N3 O11 S2 [ C28 H40 N3 O11 S2, overall=46.19, db=0.00, mfg=92.39 ] C28 H40 N3 O11 S2 + 658.2096 3.307 46.19 (659.2169, 9042.06)(660.2202, 2742.67)(661.219, 1733.55) FindByMolecularFeature C28 H40 N3 O11 S2 1
C28 H47 N17 O4 [ C28 H47 N17 O4, overall=38.22, db=0.00, mfg=76.44 ] C28 H47 N17 O4 + 685.4 6.665 38.22 (686.4073, 5206.41)(687.41, 1901.68) FindByMolecularFeature C28 H47 N17 O4 1
C28 H50 N5 S5 [ C28 H50 N5 S5, overall=23.81, db=0.00, mfg=47.62 ] C28 H50 N5 S5 + 616.2675 1.621 23.81 (639.2562, 1484.87)(617.2751, 2061.96) FindByMolecularFeature C28 H50 N5 S5 1
C28 H53 Cl N3 O22 [ C28 H53 Cl N3 O22, overall=47.88, db=0.00, mfg=95.76 ] C28 H53 Cl N3 O22 - 818.2812 3.055 47.88 (817.2739, 4707.63)(818.2782, 1443.85)(819.273, 1853.91)(820.2769, 388.19) FindByMolecularFeature C28 H53 Cl N3 O22 1
C28 H53 N10 O8 [ C28 H53 N10 O8, overall=36.97, db=0.00, mfg=73.94 ] C28 H53 N10 O8 + 657.4053 6.498 36.97 (658.4126, 16676.75)(659.4148, 4577.36) FindByMolecularFeature C28 H53 N10 O8 1
C28 H57 N8 O4 [ C28 H57 N8 O4, overall=37.69, db=0.00, mfg=75.37 ] C28 H57 N8 O4 + 569.4501 12.776 37.69 (570.4574, 3556.81)(571.4609, 1353.24) FindByMolecularFeature C28 H57 N8 O4 1
C29 H O21 [ C29 H O21, overall=33.43, db=0.00, mfg=66.86 ] C29 H O21 + 684.9024 6.321 33.43 (685.9097, 4439.34)(686.9117, 1628.98) FindByMolecularFeature C29 H O21 1
C29 H19 Cl N4 O23 [ C29 H19 Cl N4 O23, overall=34.99, db=0.00, mfg=69.98 ] C29 H19 Cl N4 O23 - 826.0134 5.025 34.99 (825.0061, 2188.57)(826.0123, 914.02)(826.999, 1097.4) FindByMolecularFeature C29 H19 Cl N4 O23 1
C29 H20 Cl N11 O19 S3 [ C29 H20 Cl N11 O19 S3, overall=37.30, db=0.00, mfg=74.60 ] C29 H20 Cl N11 O19 S3 - 956.9795 4.979 37.3 (955.9722, 4663.27)(956.9721, 1480.43)(957.9708, 2510.01) FindByMolecularFeature C29 H20 Cl N11 O19 S3 1
C29 H22 Cl N4 O29 S -7.595 [ C29 H22 Cl N4 O29 S, overall=39.01, db=0.00, mfg=78.02 ] C29 H22 Cl N4 O29 S -7.595 - 956.9789 7.595 39.01 (955.9716, 5368.6)(956.9745, 1659.62)(957.9684, 2762.87) FindByMolecularFeature C29 H22 Cl N4 O29 S 1
C29 H22 O4 [ C29 H22 O4, overall=31.24, db=0.00, mfg=62.48 ] C29 H22 O4 - 434.1531 1.385 31.24 (433.1444, 1124.53)(493.1673, 3354.04)(494.1651, 1385.19) FindByMolecularFeature C29 H22 O4 1
C29 H28 Cl N5 O5 [ C29 H28 Cl N5 O5, overall=40.35, db=0.00, mfg=80.71 ] C29 H28 Cl N5 O5 - 561.1778 7.184 40.35 (560.1706, 1973.04)(561.1746, 675.15)(562.1673, 853.15) FindByMolecularFeature C29 H28 Cl N5 O5 1
C29 H28 Cl2 N4 O2 -6.708 [ C29 H28 Cl2 N4 O2, overall=48.39, db=0.00, mfg=96.79 ] C29 H28 Cl2 N4 O2 -6.708 - 534.159 6.708 48.39 (533.1517, 5319.78)(534.1547, 1425.28)(535.1502, 3292.21)(536.153, 1065.23)(537.146, 730.05) FindByMolecularFeature C29 H28 Cl2 N4 O2 1
C29 H28 Cl2 N4 O2 -8.197 [ C29 H28 Cl2 N4 O2, overall=47.85, db=0.00, mfg=95.70 ] C29 H28 Cl2 N4 O2 -8.197 - 534.1586 8.197 47.85 (533.1513, 4625.98)(534.1545, 1558.72)(535.1501, 2928.54)(536.1508, 761.59)(537.149, 673.03) FindByMolecularFeature C29 H28 Cl2 N4 O2 1
C29 H30 N16 O2 [ C29 H30 N16 O2, overall=36.53, db=0.00, mfg=73.06 ] C29 H30 N16 O2 + 634.2736 11.984 36.53 (657.2615, 1388.15)(635.2812, 3738.07)(636.2843, 1584.82) FindByMolecularFeature C29 H30 N16 O2 1
C29 H31 N29 [ C29 H31 N29, overall=37.57, db=0.00, mfg=75.14 ] C29 H31 N29 + 785.3316 3.439 37.57 (786.3389, 3527.54)(787.3411, 1382.6) FindByMolecularFeature C29 H31 N29 1
C29 H34 N O2 [ C29 H34 N O2, overall=24.05, db=0.00, mfg=48.10 ] C29 H34 N O2 + 428.2586 5.754 24.05 (429.2659, 2680.31)(430.2646, 1299.87) FindByMolecularFeature C29 H34 N O2 1
C29 H34 N17 [ C29 H34 N17, overall=34.82, db=0.00, mfg=69.64 ] C29 H34 N17 + 620.3188 6.959 34.82 (621.3261, 5722.78)(622.3239, 2179.09) FindByMolecularFeature C29 H34 N17 1
C29 H39 N17 [ C29 H39 N17, overall=35.11, db=0.00, mfg=70.22 ] C29 H39 N17 + 625.3581 6.093 35.11 (626.3654, 2396.61)(627.3662, 1083.75) FindByMolecularFeature C29 H39 N17 1
C29 H39 N29 O4 [ C29 H39 N29 O4, overall=36.53, db=0.00, mfg=73.06 ] C29 H39 N29 O4 + 857.3734 3.664 36.53 (858.3807, 4897.62)(859.3831, 1946.5) FindByMolecularFeature C29 H39 N29 O4 1
C29 H45 N15 [ C29 H45 N15, overall=34.86, db=0.00, mfg=69.72 ] C29 H45 N15 + 603.3977 12.077 34.86 (604.405, 6255.66)(605.411, 2559.44) FindByMolecularFeature C29 H45 N15 1
C29 H45 N2 O S [ C29 H45 N2 O S, overall=32.73, db=0.00, mfg=65.45 ] C29 H45 N2 O S + 469.3247 9.079 32.73 (470.332, 5139.43)(471.3363, 2064.51) FindByMolecularFeature C29 H45 N2 O S 1
C29 H47 N24 [ C29 H47 N24, overall=37.44, db=0.00, mfg=74.88 ] C29 H47 N24 + 731.4421 6.177 37.44 (732.4494, 8189.2)(733.4524, 2959.25) FindByMolecularFeature C29 H47 N24 1
C29 H48 N7 O18 [ C29 H48 N7 O18, overall=47.85, db=0.00, mfg=95.69 ] C29 H48 N7 O18 + 782.3051 3.059 47.85 (805.2942, 12010.1)(806.2978, 4493.48)(807.2982, 1586.07)(800.3392, 5332.02)(801.3418, 2001.93) FindByMolecularFeature C29 H48 N7 O18 1
C29 H52 N4 O11 [ C29 H52 N4 O11, overall=46.78, db=0.00, mfg=93.56 ] C29 H52 N4 O11 + 632.363 6.217 46.78 (633.3663, 1311.83)(650.3968, 783643.0)(651.4006, 236158.67)(652.4031, 22570.25)(653.393, 1255.11) FindByMolecularFeature C29 H52 N4 O11 1
C29 H62 Cl N5 O24 S [ C29 H62 Cl N5 O24 S, overall=19.08, db=0.00, mfg=38.16 ] C29 H62 Cl N5 O24 S - 931.3189 0.889 19.08 (930.3116, 3615.13)(931.3212, 1314.89)(932.328, 1980.9) FindByMolecularFeature C29 H62 Cl N5 O24 S 1
C3 Cl2 N O S2 [ C3 Cl2 N O S2, overall=22.21, db=0.00, mfg=44.42 ] C3 Cl2 N O S2 + 199.879 0.897 22.21 (222.8682, 35665.41)(422.7471, 1685.53) FindByMolecularFeature C3 Cl2 N O S2 1
C3 Cl2 N O3 S [ C3 Cl2 N O3 S, overall=20.40, db=0.00, mfg=40.79 ] C3 Cl2 N O3 S + 199.8988 0.892 20.4 (422.7868, 4536.09)(200.9061, 2635.82) FindByMolecularFeature C3 Cl2 N O3 S 1
C3 Cl2 N S3 [ C3 Cl2 N S3, overall=19.60, db=0.00, mfg=39.21 ] C3 Cl2 N S3 + 215.8543 0.897 19.6 (238.8426, 6054.74)(454.7012, 3598.47) FindByMolecularFeature C3 Cl2 N S3 1
C3 H Cl N3 O S4 [ C3 H Cl N3 O S4, overall=23.76, db=0.00, mfg=47.51 ] C3 H Cl N3 O S4 + 257.871 0.89 23.76 (280.8611, 8279.31)(516.7457, 5732.62) FindByMolecularFeature C3 H Cl N3 O S4 1
C3 H Cl O8 S [ C3 H Cl O8 S, overall=33.47, db=0.00, mfg=66.94 ] C3 H Cl O8 S - 231.9068 0.883 33.47 (230.8995, 19890.53)(231.9029, 380.64)(232.8972, 3321.87) FindByMolecularFeature C3 H Cl O8 S 1
C3 H Cl3 N2 O S3 [ C3 H Cl3 N2 O S3, overall=21.02, db=0.00, mfg=42.04 ] C3 H Cl3 N2 O S3 + 281.8334 0.893 21.02 (304.8259, 2196.79)(282.8402, 7409.35)(564.6739, 5193.19) FindByMolecularFeature C3 H Cl3 N2 O S3 1
C3 H10 N O4 [ C3 H10 N O4, overall=26.29, db=0.00, mfg=52.58 ] C3 H10 N O4 + 124.0585 3.375 26.29 (147.0477, 42662.48)(148.051, 3281.45)(149.0446, 2161.24)(249.1249, 1122.62) FindByMolecularFeature C3 H10 N O4 1
C3 H10 N3 O2 [ C3 H10 N3 O2, overall=23.06, db=0.00, mfg=46.13 ] C3 H10 N3 O2 + 120.0785 3.241 23.06 (121.0841, 4669.14)(138.1136, 4652.23) FindByMolecularFeature C3 H10 N3 O2 1
C3 H11 N5 S [ C3 H11 N5 S, overall=37.18, db=0.00, mfg=74.36 ] C3 H11 N5 S + 149.0737 3.239 37.18 (150.081, 601366.25)(151.085, 35430.91) FindByMolecularFeature C3 H11 N5 S 1
C3 H12 N4 O4 [ C3 H12 N4 O4, overall=23.77, db=0.00, mfg=47.54 ] C3 H12 N4 O4 + 168.0868 0.914 23.77 (191.0752, 4106.54)(169.0949, 5917.92) FindByMolecularFeature C3 H12 N4 O4 1
C3 H12 N4 O5 [ C3 H12 N4 O5, overall=23.74, db=0.00, mfg=47.49 ] C3 H12 N4 O5 + 184.0793 1.396 23.74 (185.086, 9449.35)(202.1143, 3024.13)(369.1686, 1658.18) FindByMolecularFeature C3 H12 N4 O5 1
C3 H13 N4 O2 S3 [ C3 H13 N4 O2 S3, overall=23.81, db=0.00, mfg=47.62 ] C3 H13 N4 O2 S3 - 233.0196 0.965 23.81 (232.0128, 11469.54)(292.0318, 4141.16) FindByMolecularFeature C3 H13 N4 O2 S3 1
C3 H2 [ C3 H2, overall=23.02, db=0.00, mfg=46.04 ] C3 H2 + 38.0159 1.237 23.02 (56.0499, 3578.9)(94.0646, 1388.12) FindByMolecularFeature C3 H2 1
C3 H2 Cl O3 [ C3 H2 Cl O3, overall=19.00, db=0.00, mfg=38.01 ] C3 H2 Cl O3 + 120.9708 0.842 19 (143.9598, 1509.52)(242.9491, 4981.47) FindByMolecularFeature C3 H2 Cl O3 1
C3 H2 Cl2 N O8 [ C3 H2 Cl2 N O8, overall=23.79, db=0.00, mfg=47.58 ] C3 H2 Cl2 N O8 + 249.9156 0.879 23.79 (250.9226, 1880.76)(500.8389, 3082.31) FindByMolecularFeature C3 H2 Cl2 N O8 1
C3 H2 N3 O S3 [ C3 H2 N3 O S3, overall=26.00, db=0.00, mfg=52.00 ] C3 H2 N3 O S3 - 191.9357 0.844 26 (190.9284, 5844.41)(191.9333, 702.0) FindByMolecularFeature C3 H2 N3 O S3 1
C3 H3 Cl3 N O2 S4 [ C3 H3 Cl3 N O2 S4, overall=23.54, db=0.00, mfg=47.08 ] C3 H3 Cl3 N O2 S4 + 317.812 0.896 23.54 (340.8014, 12797.95)(318.8189, 4198.66) FindByMolecularFeature C3 H3 Cl3 N O2 S4 1
C3 H3 Cl3 O3 S4 [ C3 H3 Cl3 O3 S4, overall=22.88, db=0.00, mfg=45.77 ] C3 H3 Cl3 O3 S4 + 319.8026 0.895 22.88 (342.7915, 4694.68)(320.8119, 1247.76) FindByMolecularFeature C3 H3 Cl3 O3 S4 1
C3 H3 Cl3 O4 S4 [ C3 H3 Cl3 O4 S4, overall=23.75, db=0.00, mfg=47.49 ] C3 H3 Cl3 O4 S4 - 335.7972 0.885 23.75 (730.6033, 3035.74)(334.7905, 6474.17) FindByMolecularFeature C3 H3 Cl3 O4 S4 1
C3 H4 Cl O2 [ C3 H4 Cl O2, overall=23.77, db=0.00, mfg=47.54 ] C3 H4 Cl O2 + 106.9901 3.577 23.77 (125.0237, 2449.53)(214.9883, 1272.67) FindByMolecularFeature C3 H4 Cl O2 1
C3 H4 Cl2 O2 S3 [ C3 H4 Cl2 O2 S3, overall=44.43, db=0.00, mfg=88.85 ] C3 H4 Cl2 O2 S3 - 237.8756 0.88 44.43 (236.8652, 5261.99)(296.8899, 65925.7)(297.8935, 2556.26)(298.887, 42137.86)(299.891, 1501.79)(300.884, 8555.06)(282.8677, 844.0) FindByMolecularFeature C3 H4 Cl2 O2 S3 1
C3 H5 N2 O S [ C3 H5 N2 O S, overall=37.36, db=0.00, mfg=74.72 ] C3 H5 N2 O S + 117.0128 0.842 37.36 (140.0021, 81926.91)(141.0049, 5575.38)(257.0109, 1680.64) FindByMolecularFeature C3 H5 N2 O S 1
C3 H6 Cl O S [ C3 H6 Cl O S, overall=21.95, db=0.00, mfg=43.90 ] C3 H6 Cl O S + 124.9856 0.833 21.95 (143.0195, 21621.25)(268.0004, 1926.91) FindByMolecularFeature C3 H6 Cl O S 1
C3 H6 O5 S [ C3 H6 O5 S, overall=49.07, db=0.00, mfg=98.14 ] C3 H6 O5 S - 153.9933 0.96 49.07 (152.9861, 17326.24)(153.9891, 1089.08)(154.9833, 1000.94) FindByMolecularFeature C3 H6 O5 S 1
C3 H8 Cl N6 S2 [ C3 H8 Cl N6 S2, overall=44.92, db=0.00, mfg=89.85 ] C3 H8 Cl N6 S2 - 226.9939 0.928 44.92 (225.9866, 5554.32)(226.9895, 515.89)(227.9832, 2513.79) FindByMolecularFeature C3 H8 Cl N6 S2 1
C3 H9 Cl N3 O S4 [ C3 H9 Cl N3 O S4, overall=44.35, db=0.00, mfg=88.69 ] C3 H9 Cl N3 O S4 - 265.931 1.043 44.35 (264.9237, 6711.22)(265.9247, 982.26)(266.9207, 3810.72) FindByMolecularFeature C3 H9 Cl N3 O S4 1
C3 H9 N6 O2 [ C3 H9 N6 O2, overall=23.68, db=0.00, mfg=47.35 ] C3 H9 N6 O2 + 161.0805 3.211 23.68 (184.0701, 2866.94)(179.1123, 1195.39) FindByMolecularFeature C3 H9 N6 O2 1
C30 H11 N6 O22 [ C30 H11 N6 O22, overall=34.04, db=0.00, mfg=68.07 ] C30 H11 N6 O22 - 806.9924 13.193 34.04 (805.9852, 4999.92)(806.9906, 1571.52) FindByMolecularFeature C30 H11 N6 O22 1
C30 H18 Cl N8 O25 S [ C30 H18 Cl N8 O25 S, overall=38.43, db=0.00, mfg=76.86 ] C30 H18 Cl N8 O25 S - 956.9804 3.754 38.43 (955.9731, 6660.04)(956.9739, 1805.88)(957.9692, 2409.62) FindByMolecularFeature C30 H18 Cl N8 O25 S 1
C30 H19 N20 [ C30 H19 N20, overall=28.20, db=0.00, mfg=56.40 ] C30 H19 N20 + 659.2119 3.308 28.2 (660.2192, 4102.54)(661.2173, 2389.12) FindByMolecularFeature C30 H19 N20 1
C30 H19 N20 +3.355 [ C30 H19 N20, overall=30.42, db=0.00, mfg=60.85 ] C30 H19 N20 +3.355 + 659.2113 3.355 30.42 (660.2186, 3762.85)(661.2189, 2159.2) FindByMolecularFeature C30 H19 N20 1
C30 H19 O5 [ C30 H19 O5, overall=35.37, db=0.00, mfg=70.74 ] C30 H19 O5 - 459.1235 1.376 35.37 (458.1162, 11581.49)(459.1226, 3191.86) FindByMolecularFeature C30 H19 O5 1
C30 H2 N O2 S3 [ C30 H2 N O2 S3, overall=35.75, db=0.00, mfg=71.50 ] C30 H2 N O2 S3 - 503.9245 0.829 35.75 (502.9172, 3218.26)(503.9183, 1708.59)(504.9155, 1206.31) FindByMolecularFeature C30 H2 N O2 S3 1
C30 H22 Cl2 N11 [ C30 H22 Cl2 N11, overall=41.23, db=0.00, mfg=82.46 ] C30 H22 Cl2 N11 - 606.1429 6.807 41.23 (605.1356, 4962.16)(606.1378, 1955.43)(607.135, 3765.23)(608.1377, 1084.43) FindByMolecularFeature C30 H22 Cl2 N11 1
C30 H23 Cl N O5 S [ C30 H23 Cl N O5 S, overall=23.81, db=0.00, mfg=47.62 ] C30 H23 Cl N O5 S - 544.1009 5.029 23.81 (543.0941, 2540.21)(603.1124, 730.65) FindByMolecularFeature C30 H23 Cl N O5 S 1
C30 H24 Cl N9 O [ C30 H24 Cl N9 O, overall=41.46, db=0.00, mfg=82.93 ] C30 H24 Cl N9 O - 561.1793 7.772 41.46 (560.172, 2196.06)(561.175, 767.12)(562.1691, 861.43) FindByMolecularFeature C30 H24 Cl N9 O 1
C30 H28 N4 O4 -6.706 [ C30 H28 N4 O4, overall=39.35, db=0.00, mfg=78.71 ] C30 H28 N4 O4 -6.706 - 508.211 6.706 39.35 (507.2039, 3059.94)(508.2065, 1008.39)(553.2088, 1030.83) FindByMolecularFeature C30 H28 N4 O4 1
C30 H28 N6 O10 [ C30 H28 N6 O10, overall=36.84, db=0.00, mfg=73.67 ] C30 H28 N6 O10 + 632.1871 3.422 36.84 (655.1769, 1714.09)(633.1943, 9084.85)(634.1974, 2570.7) FindByMolecularFeature C30 H28 N6 O10 1
C30 H28 N6 O4 [ C30 H28 N6 O4, overall=37.45, db=0.00, mfg=74.91 ] C30 H28 N6 O4 - 536.2166 7.138 37.45 (535.2093, 3834.14)(536.2147, 1267.83) FindByMolecularFeature C30 H28 N6 O4 1
C30 H30 N4 [ C30 H30 N4, overall=39.21, db=0.00, mfg=78.41 ] C30 H30 N4 + 446.2481 1.12 39.21 (447.2553, 5218.86)(448.2574, 1624.16) FindByMolecularFeature C30 H30 N4 1
C30 H30 N6 [ C30 H30 N6, overall=36.66, db=0.00, mfg=73.31 ] C30 H30 N6 - 474.2519 7.806 36.66 (473.2447, 4559.67)(474.251, 1413.15) FindByMolecularFeature C30 H30 N6 1
C30 H34 N14 O [ C30 H34 N14 O, overall=23.81, db=0.00, mfg=47.62 ] C30 H34 N14 O - 606.3012 6.928 23.81 (605.2967, 1232.98)(651.2983, 2643.09) FindByMolecularFeature C30 H34 N14 O 1
C30 H34 N14 O2 [ C30 H34 N14 O2, overall=38.24, db=0.00, mfg=76.48 ] C30 H34 N14 O2 - 622.2983 8.227 38.24 (621.291, 4714.78)(622.2944, 1743.0) FindByMolecularFeature C30 H34 N14 O2 1
C30 H36 N14 O2 [ C30 H36 N14 O2, overall=35.32, db=0.00, mfg=70.64 ] C30 H36 N14 O2 + 624.3147 6.106 35.32 (625.322, 3433.68)(626.3257, 1522.29) FindByMolecularFeature C30 H36 N14 O2 1
C30 H36 N14 O2 +8.559 [ C30 H36 N14 O2, overall=38.08, db=0.00, mfg=76.16 ] C30 H36 N14 O2 +8.559 + 624.3147 8.559 38.08 (625.322, 8178.57)(626.3252, 3140.68) FindByMolecularFeature C30 H36 N14 O2 1
C30 H38 N14 O [ C30 H38 N14 O, overall=37.85, db=0.00, mfg=75.69 ] C30 H38 N14 O - 610.3344 8.001 37.85 (609.3271, 4131.66)(610.3307, 1589.2) FindByMolecularFeature C30 H38 N14 O 1
C30 H38 N14 O -6.205 [ C30 H38 N14 O, overall=37.72, db=0.00, mfg=75.43 ] C30 H38 N14 O -6.205 - 610.3344 6.205 37.72 (609.3271, 3090.79)(610.3315, 1127.46) FindByMolecularFeature C30 H38 N14 O 1
C30 H38 N14 O -7.573 [ C30 H38 N14 O, overall=35.34, db=0.00, mfg=70.68 ] C30 H38 N14 O -7.573 - 610.3344 7.573 35.34 (609.3271, 4701.17)(610.3311, 2078.23) FindByMolecularFeature C30 H38 N14 O 1
C30 H40 N14 O [ C30 H40 N14 O, overall=38.15, db=0.00, mfg=76.29 ] C30 H40 N14 O + 612.3512 7.607 38.15 (613.3585, 4334.32)(614.3607, 1713.18) FindByMolecularFeature C30 H40 N14 O 1
C30 H40 N30 O [ C30 H40 N30 O, overall=36.52, db=0.00, mfg=73.04 ] C30 H40 N30 O + 836.3995 3.381 36.52 (837.4067, 5937.05)(838.4095, 2420.09) FindByMolecularFeature C30 H40 N30 O 1
C30 H40 N30 O -3.374 [ C30 H40 N30 O, overall=34.61, db=0.00, mfg=69.22 ] C30 H40 N30 O -3.374 - 836.3992 3.374 34.61 (835.3919, 2317.75)(836.3972, 985.95) FindByMolecularFeature C30 H40 N30 O 1
C30 H42 N3 O -13.711 [ C30 H42 N3 O, overall=35.84, db=0.00, mfg=71.68 ] C30 H42 N3 O -13.711 - 460.3331 13.711 35.84 (459.3254, 2146.47)(460.3284, 913.14)(505.3317, 1198.67) FindByMolecularFeature C30 H42 N3 O 1
C30 H43 N22 O12 [ C30 H43 N22 O12, overall=34.61, db=0.00, mfg=69.22 ] C30 H43 N22 O12 - 903.3427 3.602 34.61 (902.3354, 1792.99)(903.3361, 719.86) FindByMolecularFeature C30 H43 N22 O12 1
C30 H46 N26 O6 [ C30 H46 N26 O6, overall=33.01, db=0.00, mfg=66.02 ] C30 H46 N26 O6 + 866.4086 3.776 33.01 (867.4159, 2508.93)(868.4198, 1249.24) FindByMolecularFeature C30 H46 N26 O6 1
C30 H49 N4 O12 [ C30 H49 N4 O12, overall=48.10, db=0.00, mfg=96.21 ] C30 H49 N4 O12 - 657.3346 9.183 48.1 (656.3273, 8088.9)(657.3314, 3113.51)(658.3348, 736.02) FindByMolecularFeature C30 H49 N4 O12 1
C30 H61 N O16 [ C30 H61 N O16, overall=47.26, db=0.00, mfg=94.52 ] C30 H61 N O16 + 691.3995 5.786 47.26 (692.4067, 19647.49)(693.4105, 6271.38)(694.4147, 2333.69) FindByMolecularFeature C30 H61 N O16 1
C30 H64 N O16 [ C30 H64 N O16, overall=35.44, db=0.00, mfg=70.88 ] C30 H64 N O16 + 694.4221 6.337 35.44 (695.4294, 12241.99)(696.434, 3236.47) FindByMolecularFeature C30 H64 N O16 1
C31 H15 N3 O2 [ C31 H15 N3 O2, overall=35.05, db=0.00, mfg=70.11 ] C31 H15 N3 O2 - 461.1158 3.755 35.05 (460.1085, 2851.69)(461.1159, 836.81) FindByMolecularFeature C31 H15 N3 O2 1
C31 H24 Cl N O30 S -11.76 [ C31 H24 Cl N O30 S, overall=38.13, db=0.00, mfg=76.26 ] C31 H24 Cl N O30 S -11.76 - 956.9798 11.76 38.13 (955.9726, 18916.08)(956.9741, 4133.9)(957.9695, 7077.66) FindByMolecularFeature C31 H24 Cl N O30 S 1
C31 H24 N10 O7 [ C31 H24 N10 O7, overall=36.79, db=0.00, mfg=73.57 ] C31 H24 N10 O7 - 648.1834 7.286 36.79 (647.1761, 3183.25)(648.1798, 1015.1) FindByMolecularFeature C31 H24 N10 O7 1
C31 H24 O4 [ C31 H24 O4, overall=39.35, db=0.00, mfg=78.70 ] C31 H24 O4 + 460.1674 5.255 39.35 (461.1747, 4283.55)(462.1786, 1435.4) FindByMolecularFeature C31 H24 O4 1
C31 H27 Cl N4 O5 [ C31 H27 Cl N4 O5, overall=40.96, db=0.00, mfg=81.93 ] C31 H27 Cl N4 O5 - 570.1668 6.809 40.96 (569.1595, 2471.76)(570.1622, 879.04)(571.1605, 949.85) FindByMolecularFeature C31 H27 Cl N4 O5 1
C31 H27 Cl N4 O5 -6.903 [ C31 H27 Cl N4 O5, overall=48.92, db=0.00, mfg=97.85 ] C31 H27 Cl N4 O5 -6.903 - 570.1668 6.903 48.92 (569.1595, 15902.18)(570.1624, 4943.84)(571.1584, 6074.84)(572.1615, 1840.31) FindByMolecularFeature C31 H27 Cl N4 O5 1
C31 H27 N20 O [ C31 H27 N20 O, overall=32.72, db=0.00, mfg=65.43 ] C31 H27 N20 O - 695.268 6.956 32.72 (694.2607, 3135.47)(695.2614, 1631.24) FindByMolecularFeature C31 H27 N20 O 1
C31 H28 N O3 S3 [ C31 H28 N O3 S3, overall=37.70, db=0.00, mfg=75.41 ] C31 H28 N O3 S3 + 558.1252 13.152 37.7 (559.1325, 17517.67)(560.131, 9057.36)(561.129, 5616.69)(562.1322, 1733.39) FindByMolecularFeature C31 H28 N O3 S3 1
C31 H28 N10 [ C31 H28 N10, overall=35.57, db=0.00, mfg=71.14 ] C31 H28 N10 - 540.2491 4.598 35.57 (539.2418, 2969.0)(540.244, 1298.16) FindByMolecularFeature C31 H28 N10 1
C31 H29 N14 [ C31 H29 N14, overall=38.15, db=0.00, mfg=76.30 ] C31 H29 N14 + 597.2693 4.412 38.15 (598.2766, 2939.6)(599.2802, 1131.25) FindByMolecularFeature C31 H29 N14 1
C31 H31 N17 O [ C31 H31 N17 O, overall=36.12, db=0.00, mfg=72.25 ] C31 H31 N17 O - 657.2891 6.934 36.12 (656.2818, 24704.69)(657.2871, 9559.06) FindByMolecularFeature C31 H31 N17 O 1
C31 H34 N14 O3 [ C31 H34 N14 O3, overall=35.98, db=0.00, mfg=71.95 ] C31 H34 N14 O3 + 650.2942 6.748 35.98 (651.3015, 3303.65)(652.3039, 1454.17) FindByMolecularFeature C31 H34 N14 O3 1
C31 H36 N26 O6 [ C31 H36 N26 O6, overall=34.87, db=0.00, mfg=69.73 ] C31 H36 N26 O6 + 868.3304 3.457 34.87 (869.3377, 5677.98)(870.3413, 1995.84) FindByMolecularFeature C31 H36 N26 O6 1
C31 H36 N8 O9 [ C31 H36 N8 O9, overall=36.73, db=0.00, mfg=73.46 ] C31 H36 N8 O9 + 664.2609 3.314 36.73 (687.2496, 4689.9)(688.2535, 1453.63)(682.2963, 2228.17) FindByMolecularFeature C31 H36 N8 O9 1
C31 H38 N29 O3 [ C31 H38 N29 O3, overall=32.52, db=0.00, mfg=65.04 ] C31 H38 N29 O3 - 864.371 4.459 32.52 (863.3637, 2783.51)(864.3683, 1407.77) FindByMolecularFeature C31 H38 N29 O3 1
C31 H39 N8 O3 [ C31 H39 N8 O3, overall=30.53, db=0.00, mfg=61.06 ] C31 H39 N8 O3 - 571.3171 7.766 30.53 (570.3098, 2199.96)(571.3065, 980.34) FindByMolecularFeature C31 H39 N8 O3 1
C31 H40 N7 O7 -8.316 [ C31 H40 N7 O7, overall=49.16, db=0.00, mfg=98.32 ] C31 H40 N7 O7 -8.316 - 622.2984 8.316 49.16 (621.2911, 8090.84)(622.2945, 3046.76)(623.2963, 799.77) FindByMolecularFeature C31 H40 N7 O7 1
C31 H44 N27 O9 [ C31 H44 N27 O9, overall=35.12, db=0.00, mfg=70.24 ] C31 H44 N27 O9 + 938.3814 3.499 35.12 (939.3887, 9866.01)(940.391, 4108.32) FindByMolecularFeature C31 H44 N27 O9 1
C31 H48 Cl N3 O4 S2 [ C31 H48 Cl N3 O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C31 H48 Cl N3 O4 S2 + 625.2779 6.963 23.81 (648.2667, 5216.27)(1268.5963, 1242.47) FindByMolecularFeature C31 H48 Cl N3 O4 S2 1
C31 H48 N6 O S3 [ C31 H48 N6 O S3, overall=23.81, db=0.00, mfg=47.62 ] C31 H48 N6 O S3 + 616.306 6.92 23.81 (639.2944, 2153.61)(617.3138, 5039.99) FindByMolecularFeature C31 H48 N6 O S3 1
C31 H51 N24 O [ C31 H51 N24 O, overall=36.23, db=0.00, mfg=72.45 ] C31 H51 N24 O + 775.467 6.268 36.23 (776.4743, 6277.69)(777.4785, 2494.03) FindByMolecularFeature C31 H51 N24 O 1
C31 H63 N8 O12 [ C31 H63 N8 O12, overall=49.34, db=0.00, mfg=98.67 ] C31 H63 N8 O12 + 739.457 5.913 49.34 (740.4643, 36371.56)(741.467, 13768.62)(742.4704, 3735.64) FindByMolecularFeature C31 H63 N8 O12 1
C31 H63 N8 O3 [ C31 H63 N8 O3, overall=34.91, db=0.00, mfg=69.82 ] C31 H63 N8 O3 + 595.5027 14.786 34.91 (596.5099, 2640.76)(597.5122, 1199.93) FindByMolecularFeature C31 H63 N8 O3 1
C31 H64 N24 O3 [ C31 H64 N24 O3, overall=31.53, db=0.00, mfg=63.06 ] C31 H64 N24 O3 + 820.5618 7.792 31.53 (821.5691, 3462.01)(822.5635, 1532.14) FindByMolecularFeature C31 H64 N24 O3 1
C31 H65 Cl2 N13 O3 [ C31 H65 Cl2 N13 O3, overall=35.76, db=0.00, mfg=71.51 ] C31 H65 Cl2 N13 O3 - 737.4714 0.892 35.76 (736.4642, 16256.01)(737.464, 5744.06)(738.4617, 11276.35)(739.4635, 2263.1)(740.4607, 6454.08) FindByMolecularFeature C31 H65 Cl2 N13 O3 1
C31 H67 Cl N23 S2 [ C31 H67 Cl N23 S2, overall=23.81, db=0.00, mfg=47.62 ] C31 H67 Cl N23 S2 + 860.5098 7.803 23.81 (883.4972, 1693.04)(878.5448, 2372.55) FindByMolecularFeature C31 H67 Cl N23 S2 1
C31 H67 N15 [ C31 H67 N15, overall=23.78, db=0.00, mfg=47.56 ] C31 H67 N15 + 649.5714 0.898 23.78 (672.5594, 3910.37)(1300.154, 3126.96) FindByMolecularFeature C31 H67 N15 1
C31 H67 N24 S [ C31 H67 N24 S, overall=32.75, db=0.00, mfg=65.50 ] C31 H67 N24 S - 807.5699 9.709 32.75 (806.5627, 6803.0)(807.5647, 2220.52) FindByMolecularFeature C31 H67 N24 S 1
C31 H67 N24 S -10.587 [ C31 H67 N24 S, overall=38.85, db=0.00, mfg=77.70 ] C31 H67 N24 S -10.587 - 807.57 10.587 38.85 (806.5627, 105659.22)(807.5654, 29868.79)(808.571, 8065.11) FindByMolecularFeature C31 H67 N24 S 1
C32 H14 N O2 S2 [ C32 H14 N O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C32 H14 N O2 S2 + 508.0465 6.482 23.81 (526.0804, 4918.73)(1034.1265, 1127.33) FindByMolecularFeature C32 H14 N O2 S2 1
C32 H25 Cl N4 O14 S3 [ C32 H25 Cl N4 O14 S3, overall=36.42, db=0.00, mfg=72.83 ] C32 H25 Cl N4 O14 S3 - 820.0216 5.035 36.42 (819.0144, 2497.54)(820.0171, 1298.93)(821.0128, 1957.09) FindByMolecularFeature C32 H25 Cl N4 O14 S3 1
C32 H25 N11 O [ C32 H25 N11 O, overall=36.81, db=0.00, mfg=73.62 ] C32 H25 N11 O - 579.2252 9.235 36.81 (578.2179, 2295.69)(579.2197, 961.36) FindByMolecularFeature C32 H25 N11 O 1
C32 H27 N15 O [ C32 H27 N15 O, overall=37.88, db=0.00, mfg=75.77 ] C32 H27 N15 O + 637.2524 5.89 37.88 (638.2596, 9132.79)(639.2628, 3494.12) FindByMolecularFeature C32 H27 N15 O 1
C32 H28 N12 O [ C32 H28 N12 O, overall=36.69, db=0.00, mfg=73.38 ] C32 H28 N12 O - 596.252 9.233 36.69 (595.2447, 2260.88)(596.245, 804.01) FindByMolecularFeature C32 H28 N12 O 1
C32 H32 N15 [ C32 H32 N15, overall=38.13, db=0.00, mfg=76.26 ] C32 H32 N15 + 626.2963 5.426 38.13 (627.3036, 6462.54)(628.3057, 2481.49) FindByMolecularFeature C32 H32 N15 1
C32 H34 N27 O5 [ C32 H34 N27 O5, overall=32.69, db=0.00, mfg=65.37 ] C32 H34 N27 O5 - 876.3236 3.593 32.69 (875.3163, 2431.83)(876.3188, 1314.78) FindByMolecularFeature C32 H34 N27 O5 1
C32 H37 Cl N6 O5 [ C32 H37 Cl N6 O5, overall=23.81, db=0.00, mfg=47.62 ] C32 H37 Cl N6 O5 - 620.2511 3.545 23.81 (619.2433, 2997.58)(665.2496, 3789.94) FindByMolecularFeature C32 H37 Cl N6 O5 1
C32 H37 N10 O6 [ C32 H37 N10 O6, overall=36.50, db=0.00, mfg=73.00 ] C32 H37 N10 O6 + 657.2905 6.72 36.5 (658.2977, 7003.47)(659.301, 2261.67) FindByMolecularFeature C32 H37 N10 O6 1
C32 H38 N11 O3 [ C32 H38 N11 O3, overall=30.71, db=0.00, mfg=61.43 ] C32 H38 N11 O3 + 624.3147 8.004 30.71 (625.3219, 3576.28)(626.3285, 1767.35) FindByMolecularFeature C32 H38 N11 O3 1
C32 H4 N3 O20 [ C32 H4 N3 O20, overall=34.71, db=0.00, mfg=69.42 ] C32 H4 N3 O20 - 749.9387 13.428 34.71 (748.9314, 1759.9)(749.9345, 670.3) FindByMolecularFeature C32 H4 N3 O20 1
C32 H40 N11 O2 +8.071 [ C32 H40 N11 O2, overall=36.15, db=0.00, mfg=72.30 ] C32 H40 N11 O2 +8.071 + 610.3368 8.071 36.15 (611.3441, 4005.42)(612.3476, 1745.01) FindByMolecularFeature C32 H40 N11 O2 1
C32 H40 N11 O3 [ C32 H40 N11 O3, overall=32.65, db=0.00, mfg=65.31 ] C32 H40 N11 O3 + 626.3314 6.75 32.65 (627.3387, 4260.24)(628.3404, 2165.78) FindByMolecularFeature C32 H40 N11 O3 1
C32 H40 N2 [ C32 H40 N2, overall=36.05, db=0.00, mfg=72.11 ] C32 H40 N2 - 452.3187 13.721 36.05 (451.3114, 1969.36)(452.3135, 812.34) FindByMolecularFeature C32 H40 N2 1
C32 H40 N28 O8 [ C32 H40 N28 O8, overall=34.74, db=0.00, mfg=69.48 ] C32 H40 N28 O8 - 944.3579 3.119 34.74 (943.3507, 2202.09)(944.3532, 959.71) FindByMolecularFeature C32 H40 N28 O8 1
C32 H43 N6 O4 [ C32 H43 N6 O4, overall=36.95, db=0.00, mfg=73.91 ] C32 H43 N6 O4 + 575.3342 6.435 36.95 (576.3414, 7190.21)(577.3465, 2348.77) FindByMolecularFeature C32 H43 N6 O4 1
C32 H46 O12 [ C32 H46 O12, overall=48.53, db=0.00, mfg=97.07 ] C32 H46 O12 - 622.2985 8.16 48.53 (621.2912, 7986.17)(622.2941, 2924.92)(623.2982, 905.25) FindByMolecularFeature C32 H46 O12 1
C32 H48 N8 O4 [ C32 H48 N8 O4, overall=37.30, db=0.00, mfg=74.60 ] C32 H48 N8 O4 + 608.3796 8.76 37.3 (609.3868, 14362.58)(610.3904, 5709.32) FindByMolecularFeature C32 H48 N8 O4 1
C32 H50 O11 [ C32 H50 O11, overall=47.16, db=0.00, mfg=94.32 ] C32 H50 O11 - 610.3349 6.586 47.16 (609.3276, 6333.36)(610.3303, 2266.71)(611.3326, 804.66) FindByMolecularFeature C32 H50 O11 1
C32 H58 Cl3 O3 [ C32 H58 Cl3 O3, overall=23.81, db=0.00, mfg=47.62 ] C32 H58 Cl3 O3 + 595.3446 9.275 23.81 (618.3328, 11642.28)(596.3524, 17049.81) FindByMolecularFeature C32 H58 Cl3 O3 1
C32 H63 N18 O2 [ C32 H63 N18 O2, overall=36.82, db=0.00, mfg=73.64 ] C32 H63 N18 O2 + 731.5384 12.486 36.82 (732.5456, 8501.25)(733.549, 3434.18) FindByMolecularFeature C32 H63 N18 O2 1
C32 H69 N8 O S [ C32 H69 N8 O S, overall=23.81, db=0.00, mfg=47.62 ] C32 H69 N8 O S - 613.5325 0.888 23.81 (612.5242, 3682.56)(672.548, 2526.77) FindByMolecularFeature C32 H69 N8 O S 1
C33 H15 N7 O26 S [ C33 H15 N7 O26 S, overall=29.63, db=0.00, mfg=59.25 ] C33 H15 N7 O26 S - 956.9791 2.772 29.63 (955.9718, 7053.41)(956.9724, 1659.09) FindByMolecularFeature C33 H15 N7 O26 S 1
C33 H23 N4 O28 [ C33 H23 N4 O28, overall=27.85, db=0.00, mfg=55.69 ] C33 H23 N4 O28 + 923.0501 6.308 27.85 (924.0574, 5769.33)(925.0653, 1261.83) FindByMolecularFeature C33 H23 N4 O28 1
C33 H30 N7 [ C33 H30 N7, overall=34.60, db=0.00, mfg=69.20 ] C33 H30 N7 - 524.2555 7.765 34.6 (523.2482, 2127.43)(524.2506, 978.1) FindByMolecularFeature C33 H30 N7 1
C33 H32 N13 O [ C33 H32 N13 O, overall=37.69, db=0.00, mfg=75.38 ] C33 H32 N13 O - 626.2871 6.901 37.69 (625.2782, 2852.71)(626.2804, 1140.09)(671.2902, 1381.16)(672.2899, 851.28) FindByMolecularFeature C33 H32 N13 O 1
C33 H33 N14 O2 [ C33 H33 N14 O2, overall=31.11, db=0.00, mfg=62.22 ] C33 H33 N14 O2 - 657.2891 6.746 31.11 (656.2818, 3102.68)(657.2898, 1464.23) FindByMolecularFeature C33 H33 N14 O2 1
C33 H35 N4 [ C33 H35 N4, overall=35.67, db=0.00, mfg=71.35 ] C33 H35 N4 + 487.2848 5.766 35.67 (488.2921, 8223.4)(489.2986, 3130.85) FindByMolecularFeature C33 H35 N4 1
C33 H36 N11 O4 [ C33 H36 N11 O4, overall=34.58, db=0.00, mfg=69.16 ] C33 H36 N11 O4 + 650.2948 6.676 34.58 (651.3021, 3641.09)(652.3068, 1633.52) FindByMolecularFeature C33 H36 N11 O4 1
C33 H38 N S [ C33 H38 N S, overall=21.77, db=0.00, mfg=43.54 ] C33 H38 N S + 480.2722 6.188 21.77 (481.2795, 3805.09)(482.2896, 2015.64) FindByMolecularFeature C33 H38 N S 1
C33 H38 N9 [ C33 H38 N9, overall=35.54, db=0.00, mfg=71.09 ] C33 H38 N9 + 560.3244 5.401 35.54 (561.3317, 4990.19)(562.3372, 2094.89) FindByMolecularFeature C33 H38 N9 1
C33 H39 Cl2 N29 S [ C33 H39 Cl2 N29 S, overall=28.75, db=0.00, mfg=57.50 ] C33 H39 Cl2 N29 S - 943.3055 0.891 28.75 (942.2982, 2548.75)(943.2934, 1412.43)(944.2921, 2768.92)(945.2868, 1414.58) FindByMolecularFeature C33 H39 Cl2 N29 S 1
C33 H39 N25 O3 +6.654 [ C33 H39 N25 O3, overall=33.31, db=0.00, mfg=66.61 ] C33 H39 N25 O3 +6.654 + 833.3667 6.654 33.31 (834.3739, 4064.75)(835.376, 2156.22) FindByMolecularFeature C33 H39 N25 O3 1
C33 H39 N25 O3 +6.714 [ C33 H39 N25 O3, overall=34.25, db=0.00, mfg=68.50 ] C33 H39 N25 O3 +6.714 + 833.3663 6.714 34.25 (834.3736, 4823.17)(835.3763, 2393.39) FindByMolecularFeature C33 H39 N25 O3 1
C33 H39 N25 O3 -6.732 [ C33 H39 N25 O3, overall=34.51, db=0.00, mfg=69.03 ] C33 H39 N25 O3 -6.732 - 833.3667 6.732 34.51 (832.3595, 2762.21)(833.3632, 1289.56) FindByMolecularFeature C33 H39 N25 O3 1
C33 H39 N5 O [ C33 H39 N5 O, overall=34.44, db=0.00, mfg=68.87 ] C33 H39 N5 O + 521.3142 6.523 34.44 (522.3215, 4652.27)(523.33, 1720.15) FindByMolecularFeature C33 H39 N5 O 1
C33 H40 N [ C33 H40 N, overall=36.85, db=0.00, mfg=73.70 ] C33 H40 N - 450.3178 13.722 36.85 (449.3105, 14575.74)(450.3131, 5168.62) FindByMolecularFeature C33 H40 N 1
C33 H41 Cl N2 O3 [ C33 H41 Cl N2 O3, overall=34.14, db=0.00, mfg=68.29 ] C33 H41 Cl N2 O3 - 548.2833 7.765 34.14 (547.276, 1678.68)(548.2724, 774.27)(549.2739, 662.45) FindByMolecularFeature C33 H41 Cl N2 O3 1
C33 H41 Cl N5 O7 S [ C33 H41 Cl N5 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C33 H41 Cl N5 O7 S + 686.2414 3.352 23.81 (669.238, 3055.13)(687.2488, 3994.19) FindByMolecularFeature C33 H41 Cl N5 O7 S 1
C33 H43 N O5 S [ C33 H43 N O5 S, overall=42.30, db=0.00, mfg=84.59 ] C33 H43 N O5 S - 565.2845 6.902 42.3 (564.2772, 5370.13)(565.284, 1889.76)(566.2837, 851.3) FindByMolecularFeature C33 H43 N O5 S 1
C33 H45 N13 O2 [ C33 H45 N13 O2, overall=33.05, db=0.00, mfg=66.09 ] C33 H45 N13 O2 + 655.3798 6.909 33.05 (656.3871, 2760.4)(657.3971, 1061.0) FindByMolecularFeature C33 H45 N13 O2 1
C33 H53 N10 O [ C33 H53 N10 O, overall=23.81, db=0.00, mfg=47.62 ] C33 H53 N10 O + 605.4389 8.472 23.81 (623.4742, 1609.33)(1228.9086, 1636.14) FindByMolecularFeature C33 H53 N10 O 1
C33 H53 N15 O2 [ C33 H53 N15 O2, overall=36.88, db=0.00, mfg=73.77 ] C33 H53 N15 O2 + 691.4511 12.05 36.88 (692.4584, 6219.5)(693.4614, 2542.33) FindByMolecularFeature C33 H53 N15 O2 1
C33 H55 Cl O S4 [ C33 H55 Cl O S4, overall=29.02, db=0.00, mfg=58.03 ] C33 H55 Cl O S4 + 630.2801 9.122 29.02 (653.2698, 1867.62)(631.2873, 11283.49)(632.29, 4696.23)(633.3001, 7420.08)(634.3073, 1711.05)(635.3063, 986.55) FindByMolecularFeature C33 H55 Cl O S4 1
C33 H60 N12 O14 S4 [ C33 H60 N12 O14 S4, overall=23.81, db=0.00, mfg=47.62 ] C33 H60 N12 O14 S4 - 976.3211 0.889 23.81 (975.3162, 1726.48)(957.3003, 1546.75)(958.2994, 1575.05) FindByMolecularFeature C33 H60 N12 O14 S4 1
C33 H62 Cl N10 O6 S2 [ C33 H62 Cl N10 O6 S2, overall=23.81, db=0.00, mfg=47.62 ] C33 H62 Cl N10 O6 S2 + 793.4007 0.906 23.81 (816.3919, 9045.46)(811.4322, 7338.62) FindByMolecularFeature C33 H62 Cl N10 O6 S2 1
C33 H64 N19 O7 S [ C33 H64 N19 O7 S, overall=45.84, db=0.00, mfg=91.69 ] C33 H64 N19 O7 S + 870.4951 7.779 45.84 (893.482, 1414.32)(871.5026, 9117.47)(872.5035, 4026.5)(873.5045, 1893.79) FindByMolecularFeature C33 H64 N19 O7 S 1
C33 H65 N25 [ C33 H65 N25, overall=31.07, db=0.00, mfg=62.15 ] C33 H65 N25 + 811.586 10.619 31.07 (812.5932, 6018.43)(813.5936, 1594.35) FindByMolecularFeature C33 H65 N25 1
C33 H66 N23 O2 [ C33 H66 N23 O2, overall=32.94, db=0.00, mfg=65.89 ] C33 H66 N23 O2 + 816.5759 8.215 32.94 (839.5652, 12305.57)(840.5684, 6542.23)(817.5828, 3125.5) FindByMolecularFeature C33 H66 N23 O2 1
C33 H71 Cl3 N13 O5 [ C33 H71 Cl3 N13 O5, overall=23.81, db=0.00, mfg=47.62 ] C33 H71 Cl3 N13 O5 + 834.478 11.007 23.81 (857.4659, 1617.37)(835.4859, 2306.25) FindByMolecularFeature C33 H71 Cl3 N13 O5 1
C34 H Cl3 N S3 [ C34 H Cl3 N S3, overall=23.81, db=0.00, mfg=47.62 ] C34 H Cl3 N S3 + 623.836 0.88 23.81 (646.8229, 5245.69)(624.8444, 9436.79) FindByMolecularFeature C34 H Cl3 N S3 1
C34 H10 N6 O6 S [ C34 H10 N6 O6 S, overall=46.70, db=0.00, mfg=93.41 ] C34 H10 N6 O6 S - 630.0389 3.67 46.7 (629.0317, 6767.75)(630.0339, 2300.43)(631.0353, 929.53) FindByMolecularFeature C34 H10 N6 O6 S 1
C34 H18 N13 O3 [ C34 H18 N13 O3, overall=49.71, db=0.00, mfg=99.43 ] C34 H18 N13 O3 - 656.1653 5.622 49.71 (655.1581, 8629.75)(656.161, 3615.58)(657.1638, 773.35) FindByMolecularFeature C34 H18 N13 O3 1
C34 H19 N11 O3 [ C34 H19 N11 O3, overall=29.66, db=0.00, mfg=59.32 ] C34 H19 N11 O3 + 629.1678 12.811 29.66 (630.1751, 4152.9)(631.1757, 2505.08) FindByMolecularFeature C34 H19 N11 O3 1
C34 H2 Cl2 N2 O3 S5 [ C34 H2 Cl2 N2 O3 S5, overall=23.81, db=0.00, mfg=47.62 ] C34 H2 Cl2 N2 O3 S5 + 715.803 0.881 23.81 (698.7986, 5784.04)(716.8119, 4183.74) FindByMolecularFeature C34 H2 Cl2 N2 O3 S5 1
C34 H24 N O3 [ C34 H24 N O3, overall=30.43, db=0.00, mfg=60.87 ] C34 H24 N O3 - 494.1732 1.381 30.43 (493.166, 3297.97)(494.1781, 1483.0) FindByMolecularFeature C34 H24 N O3 1
C34 H25 N3 O5 [ C34 H25 N3 O5, overall=35.57, db=0.00, mfg=71.14 ] C34 H25 N3 O5 - 555.1787 1.379 35.57 (554.1715, 881.72)(614.1925, 2698.75)(615.1975, 936.8) FindByMolecularFeature C34 H25 N3 O5 1
C34 H27 N8 [ C34 H27 N8, overall=33.90, db=0.00, mfg=67.79 ] C34 H27 N8 - 547.2342 10.589 33.9 (546.2269, 2307.25)(547.2329, 1005.29) FindByMolecularFeature C34 H27 N8 1
C34 H29 N13 O4 [ C34 H29 N13 O4, overall=36.61, db=0.00, mfg=73.23 ] C34 H29 N13 O4 - 683.247 3.148 36.61 (682.2397, 4862.09)(683.2429, 1863.28) FindByMolecularFeature C34 H29 N13 O4 1
C34 H29 N13 O4 -3.53 [ C34 H29 N13 O4, overall=35.59, db=0.00, mfg=71.18 ] C34 H29 N13 O4 -3.53 - 683.2469 3.53 35.59 (682.2397, 3464.39)(683.244, 1269.74) FindByMolecularFeature C34 H29 N13 O4 1
C34 H30 N13 [ C34 H30 N13, overall=31.58, db=0.00, mfg=63.15 ] C34 H30 N13 + 620.2755 6.923 31.58 (621.2828, 2655.88)(622.2848, 1517.18) FindByMolecularFeature C34 H30 N13 1
C34 H33 N O4 [ C34 H33 N O4, overall=37.98, db=0.00, mfg=75.96 ] C34 H33 N O4 + 519.2394 3.461 37.98 (520.2424, 1918.45)(537.2742, 4369.41)(538.2779, 1516.17) FindByMolecularFeature C34 H33 N O4 1
C34 H38 N4 O3 [ C34 H38 N4 O3, overall=37.27, db=0.00, mfg=74.54 ] C34 H38 N4 O3 - 550.2945 9.443 37.27 (549.2872, 2799.42)(550.2918, 1035.07) FindByMolecularFeature C34 H38 N4 O3 1
C34 H40 O4 [ C34 H40 O4, overall=33.76, db=0.00, mfg=67.53 ] C34 H40 O4 + 512.2925 7.923 33.76 (513.2997, 3323.81)(514.3024, 1564.17) FindByMolecularFeature C34 H40 O4 1
C34 H44 N13 O +9.214 [ C34 H44 N13 O, overall=37.16, db=0.00, mfg=74.31 ] C34 H44 N13 O +9.214 + 650.3786 9.214 37.16 (651.3859, 16871.78)(652.389, 6882.4) FindByMolecularFeature C34 H44 N13 O 1
C34 H44 N8 O3 [ C34 H44 N8 O3, overall=30.13, db=0.00, mfg=60.25 ] C34 H44 N8 O3 + 612.3519 6.124 30.13 (613.3591, 2444.89)(614.3658, 1248.37) FindByMolecularFeature C34 H44 N8 O3 1
C34 H46 N11 O3 [ C34 H46 N11 O3, overall=36.22, db=0.00, mfg=72.44 ] C34 H46 N11 O3 + 656.3776 6.236 36.22 (657.3849, 6591.0)(658.3895, 2404.26) FindByMolecularFeature C34 H46 N11 O3 1
C34 H46 N4 O2 S2 [ C34 H46 N4 O2 S2, overall=40.90, db=0.00, mfg=81.79 ] C34 H46 N4 O2 S2 + 606.3052 7.881 40.9 (629.294, 5492.24)(630.2974, 2323.52)(631.3029, 1329.02)(607.3129, 9991.51) FindByMolecularFeature C34 H46 N4 O2 S2 1
C34 H50 O11 S [ C34 H50 O11 S, overall=48.35, db=0.00, mfg=96.70 ] C34 H50 O11 S + 666.3079 7.551 48.35 (667.3152, 18244.66)(668.3183, 7505.71)(669.3184, 3340.08)(670.3203, 778.69) FindByMolecularFeature C34 H50 O11 S 1
C34 H62 N5 O13 S4 [ C34 H62 N5 O13 S4, overall=40.40, db=0.00, mfg=80.80 ] C34 H62 N5 O13 S4 - 876.3223 3.699 40.4 (875.315, 2469.5)(876.3197, 1125.82)(877.3143, 964.79) FindByMolecularFeature C34 H62 N5 O13 S4 1
C34 H66 Cl3 N10 O5 [ C34 H66 Cl3 N10 O5, overall=31.73, db=0.00, mfg=63.46 ] C34 H66 Cl3 N10 O5 - 799.4227 0.892 31.73 (798.4155, 10269.77)(799.4275, 2314.75)(800.4153, 6767.64)(801.4299, 3330.64)(802.4262, 5426.53) FindByMolecularFeature C34 H66 Cl3 N10 O5 1
C34 H67 Cl2 N5 O9 S [ C34 H67 Cl2 N5 O9 S, overall=23.81, db=0.00, mfg=47.62 ] C34 H67 Cl2 N5 O9 S + 791.403 0.901 23.81 (814.3929, 9439.16)(809.436, 7364.15)(810.4252, 5058.53)(811.432, 5934.12) FindByMolecularFeature C34 H67 Cl2 N5 O9 S 1
C34 H67 N18 O [ C34 H67 N18 O, overall=35.40, db=0.00, mfg=70.79 ] C34 H67 N18 O + 743.5746 13.836 35.4 (744.5819, 2367.66)(745.5833, 1099.8) FindByMolecularFeature C34 H67 N18 O 1
C34 H67 N18 O3 [ C34 H67 N18 O3, overall=35.25, db=0.00, mfg=70.51 ] C34 H67 N18 O3 + 775.5648 12.464 35.25 (776.5721, 6251.87)(777.5742, 2897.43) FindByMolecularFeature C34 H67 N18 O3 1
C34 H69 Cl N5 O7 S [ C34 H69 Cl N5 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C34 H69 Cl N5 O7 S - 726.4624 0.889 23.81 (725.46, 1403.14)(785.4745, 3398.01) FindByMolecularFeature C34 H69 Cl N5 O7 S 1
C34 H69 N21 O3 [ C34 H69 N21 O3, overall=34.20, db=0.00, mfg=68.39 ] C34 H69 N21 O3 + 819.5895 12.445 34.2 (820.5968, 4708.03)(821.6004, 2263.73) FindByMolecularFeature C34 H69 N21 O3 1
C34 H71 N6 O [ C34 H71 N6 O, overall=23.56, db=0.00, mfg=47.12 ] C34 H71 N6 O - 579.5694 0.891 23.56 (1204.1322, 1019.06)(578.5622, 23624.51) FindByMolecularFeature C34 H71 N6 O 1
C34 H74 Cl N5 O7 S2 [ C34 H74 Cl N5 O7 S2, overall=23.81, db=0.00, mfg=47.62 ] C34 H74 Cl N5 O7 S2 - 763.4744 0.892 23.81 (762.4646, 3049.68)(744.4577, 6837.48) FindByMolecularFeature C34 H74 Cl N5 O7 S2 1
C34 H74 Cl3 N6 O2 S2 [ C34 H74 Cl3 N6 O2 S2, overall=30.22, db=0.00, mfg=60.44 ] C34 H74 Cl3 N6 O2 S2 - 767.4397 0.89 30.22 (766.4324, 4456.05)(767.4426, 2460.61)(768.4233, 4314.14)(769.4349, 1434.27)(770.42, 3322.85) FindByMolecularFeature C34 H74 Cl3 N6 O2 S2 1
C34 H74 N2 O6 [ C34 H74 N2 O6, overall=23.61, db=0.00, mfg=47.23 ] C34 H74 N2 O6 - 606.5557 0.893 23.61 (1258.1123, 1080.16)(1259.0957, 1039.7)(605.5479, 3404.04) FindByMolecularFeature C34 H74 N2 O6 1
C35 H13 N7 O9 [ C35 H13 N7 O9, overall=36.21, db=0.00, mfg=72.43 ] C35 H13 N7 O9 - 675.0776 3.669 36.21 (674.0704, 11153.67)(675.0736, 4245.13) FindByMolecularFeature C35 H13 N7 O9 1
C35 H25 N10 O [ C35 H25 N10 O, overall=36.13, db=0.00, mfg=72.26 ] C35 H25 N10 O - 601.2202 1.395 36.13 (600.2113, 991.23)(660.2347, 3034.99)(661.2378, 1146.88) FindByMolecularFeature C35 H25 N10 O 1
C35 H27 N13 O2 [ C35 H27 N13 O2, overall=32.65, db=0.00, mfg=65.29 ] C35 H27 N13 O2 - 661.24 1.392 32.65 (660.2328, 2083.84)(661.2394, 962.99) FindByMolecularFeature C35 H27 N13 O2 1
C35 H28 N O3 [ C35 H28 N O3, overall=37.51, db=0.00, mfg=75.01 ] C35 H28 N O3 + 510.2074 3.298 37.51 (533.1964, 4201.76)(511.2149, 3981.43)(512.218, 1543.92) FindByMolecularFeature C35 H28 N O3 1
C35 H32 N3 O2 [ C35 H32 N3 O2, overall=37.66, db=0.00, mfg=75.31 ] C35 H32 N3 O2 - 526.2501 9.372 37.66 (525.2428, 2884.39)(526.245, 1097.48) FindByMolecularFeature C35 H32 N3 O2 1
C35 H41 O2 S4 [ C35 H41 O2 S4, overall=36.55, db=0.00, mfg=73.10 ] C35 H41 O2 S4 - 621.2005 6.902 36.55 (620.1932, 2445.07)(621.1918, 1135.38)(622.1939, 936.27) FindByMolecularFeature C35 H41 O2 S4 1
C35 H43 N2 O4 [ C35 H43 N2 O4, overall=32.35, db=0.00, mfg=64.71 ] C35 H43 N2 O4 - 555.322 8.075 32.35 (554.3147, 2113.09)(555.3189, 1098.38) FindByMolecularFeature C35 H43 N2 O4 1
C35 H45 N5 S [ C35 H45 N5 S, overall=30.30, db=0.00, mfg=60.60 ] C35 H45 N5 S + 567.3401 10.311 30.3 (568.3474, 2209.78)(569.349, 1192.58) FindByMolecularFeature C35 H45 N5 S 1
C35 H48 N O9 [ C35 H48 N O9, overall=47.54, db=0.00, mfg=95.08 ] C35 H48 N O9 + 626.332 6.642 47.54 (627.3393, 8384.37)(628.3429, 3370.49)(629.3448, 1119.15) FindByMolecularFeature C35 H48 N O9 1
C35 H50 N29 O [ C35 H50 N29 O, overall=30.00, db=0.00, mfg=60.01 ] C35 H50 N29 O - 892.4757 9.055 30 (891.4716, 917.79)(937.4726, 2147.3)(938.479, 1202.33) FindByMolecularFeature C35 H50 N29 O 1
C35 H52 Cl2 O S5 [ C35 H52 Cl2 O S5, overall=38.96, db=0.00, mfg=77.93 ] C35 H52 Cl2 O S5 - 718.1984 9.2 38.96 (717.1912, 2465.28)(718.1951, 1109.34)(719.1932, 2094.3)(720.1959, 765.8)(721.1981, 1053.88) FindByMolecularFeature C35 H52 Cl2 O S5 1
C35 H59 N7 O12 S2 [ C35 H59 N7 O12 S2, overall=45.48, db=0.00, mfg=90.95 ] C35 H59 N7 O12 S2 - 833.3657 6.374 45.48 (832.3584, 3682.62)(833.361, 1622.5)(834.3624, 858.58) FindByMolecularFeature C35 H59 N7 O12 S2 1
C35 H60 N19 [ C35 H60 N19, overall=31.70, db=0.00, mfg=63.41 ] C35 H60 N19 + 746.5284 14.33 31.7 (747.5357, 2608.6)(748.5357, 1438.81) FindByMolecularFeature C35 H60 N19 1
C35 H67 Cl S4 [ C35 H67 Cl S4, overall=34.49, db=0.00, mfg=68.98 ] C35 H67 Cl S4 + 650.3774 9.122 34.49 (651.3846, 7702.55)(652.3877, 3375.8)(653.401, 4704.43)(654.4039, 1755.82) FindByMolecularFeature C35 H67 Cl S4 1
C35 H67 N8 O [ C35 H67 N8 O, overall=26.54, db=0.00, mfg=53.09 ] C35 H67 N8 O - 615.5488 0.892 26.54 (614.5415, 3633.11)(615.528, 2051.42) FindByMolecularFeature C35 H67 N8 O 1
C35 H73 Cl2 N2 O13 S5 [ C35 H73 Cl2 N2 O13 S5, overall=23.81, db=0.00, mfg=47.62 ] C35 H73 Cl2 N2 O13 S5 + 959.3106 0.905 23.81 (982.303, 2629.81)(960.3166, 5285.3) FindByMolecularFeature C35 H73 Cl2 N2 O13 S5 1
C35 H75 Cl N3 O19 [ C35 H75 Cl N3 O19, overall=37.44, db=0.00, mfg=74.88 ] C35 H75 Cl N3 O19 - 876.4693 5.822 37.44 (875.4621, 2309.97)(876.4683, 906.68)(877.4579, 941.59) FindByMolecularFeature C35 H75 Cl N3 O19 1
C35 H9 N10 O8 [ C35 H9 N10 O8, overall=35.82, db=0.00, mfg=71.64 ] C35 H9 N10 O8 - 697.0598 4.485 35.82 (696.0525, 2730.33)(697.0553, 1051.93) FindByMolecularFeature C35 H9 N10 O8 1
C36 H26 N19 O7 [ C36 H26 N19 O7, overall=31.90, db=0.00, mfg=63.79 ] C36 H26 N19 O7 + 836.2258 3.168 31.9 (837.2331, 3122.17)(838.2329, 1503.46) FindByMolecularFeature C36 H26 N19 O7 1
C36 H31 N13 O3 [ C36 H31 N13 O3, overall=33.93, db=0.00, mfg=67.86 ] C36 H31 N13 O3 - 693.2668 1.61 33.93 (692.2595, 3474.69)(693.2655, 1335.67) FindByMolecularFeature C36 H31 N13 O3 1
C36 H32 N11 O2 [ C36 H32 N11 O2, overall=35.97, db=0.00, mfg=71.94 ] C36 H32 N11 O2 - 650.2751 9.227 35.97 (649.2679, 1543.23)(650.2701, 637.42) FindByMolecularFeature C36 H32 N11 O2 1
C36 H32 N18 [ C36 H32 N18, overall=33.77, db=0.00, mfg=67.53 ] C36 H32 N18 + 716.3068 7.746 33.77 (717.314, 2987.07)(718.3147, 1503.85) FindByMolecularFeature C36 H32 N18 1
C36 H40 N O4 [ C36 H40 N O4, overall=32.96, db=0.00, mfg=65.91 ] C36 H40 N O4 - 550.2948 9.224 32.96 (549.2876, 3732.88)(550.2914, 1870.07) FindByMolecularFeature C36 H40 N O4 1
C36 H41 N3 O2 [ C36 H41 N3 O2, overall=37.06, db=0.00, mfg=74.12 ] C36 H41 N3 O2 + 547.3194 5.924 37.06 (548.3267, 4261.01)(549.3297, 1754.19) FindByMolecularFeature C36 H41 N3 O2 1
C36 H44 N O7 S3 [ C36 H44 N O7 S3, overall=35.32, db=0.00, mfg=70.64 ] C36 H44 N O7 S3 + 698.2266 5.423 35.32 (699.2339, 6235.33)(700.2392, 2544.84)(701.2451, 2036.49) FindByMolecularFeature C36 H44 N O7 S3 1
C36 H44 N11 O4 [ C36 H44 N11 O4, overall=35.31, db=0.00, mfg=70.63 ] C36 H44 N11 O4 + 694.3574 5.266 35.31 (695.3647, 5315.06)(696.3693, 2252.01) FindByMolecularFeature C36 H44 N11 O4 1
C36 H53 Cl N O7 S [ C36 H53 Cl N O7 S, overall=27.42, db=0.00, mfg=54.83 ] C36 H53 Cl N O7 S - 678.3212 6.969 27.42 (677.3139, 2946.42)(678.3201, 1446.7)(679.3268, 1601.22) FindByMolecularFeature C36 H53 Cl N O7 S 1
C36 H54 Cl N11 [ C36 H54 Cl N11, overall=23.80, db=0.00, mfg=47.61 ] C36 H54 Cl N11 + 675.4239 8.42 23.8 (658.4176, 1566.97)(676.4324, 2251.02) FindByMolecularFeature C36 H54 Cl N11 1
C36 H54 N20 O3 [ C36 H54 N20 O3, overall=30.33, db=0.00, mfg=60.67 ] C36 H54 N20 O3 - 814.4715 10.005 30.33 (813.4684, 893.5)(859.467, 1301.68)(860.4683, 856.79) FindByMolecularFeature C36 H54 N20 O3 1
C36 H57 N25 O8 [ C36 H57 N25 O8, overall=30.73, db=0.00, mfg=61.46 ] C36 H57 N25 O8 - 967.483 7.457 30.73 (966.4757, 3568.27)(967.4755, 2085.12) FindByMolecularFeature C36 H57 N25 O8 1
C36 H67 N19 [ C36 H67 N19, overall=32.90, db=0.00, mfg=65.80 ] C36 H67 N19 - 765.5834 13.723 32.9 (764.5761, 2144.85)(765.5771, 1165.16) FindByMolecularFeature C36 H67 N19 1
C36 H73 N6 [ C36 H73 N6, overall=29.96, db=0.00, mfg=59.93 ] C36 H73 N6 - 589.5924 0.888 29.96 (588.5851, 7204.67)(589.5709, 2545.3) FindByMolecularFeature C36 H73 N6 1
C36 H75 N3 O [ C36 H75 N3 O, overall=23.69, db=0.00, mfg=47.38 ] C36 H75 N3 O - 565.5915 0.892 23.69 (1130.1774, 1653.31)(1131.1755, 1256.98)(564.5841, 14362.78) FindByMolecularFeature C36 H75 N3 O 1
C36 H76 Cl N2 O3 S [ C36 H76 Cl N2 O3 S, overall=23.80, db=0.00, mfg=47.60 ] C36 H76 Cl N2 O3 S + 651.5273 0.9 23.8 (1326.0447, 4704.78)(652.5339, 1746.7) FindByMolecularFeature C36 H76 Cl N2 O3 S 1
C36 H76 Cl N6 S3 [ C36 H76 Cl N6 S3, overall=23.81, db=0.00, mfg=47.62 ] C36 H76 Cl N6 S3 - 723.4952 0.892 23.81 (722.4832, 2031.43)(723.466, 1300.67)(724.4751, 1894.2)(782.5121, 3121.56) FindByMolecularFeature C36 H76 Cl N6 S3 1
C37 H34 N O2 [ C37 H34 N O2, overall=37.43, db=0.00, mfg=74.86 ] C37 H34 N O2 + 524.2591 4.742 37.43 (525.2664, 3723.37)(526.2694, 1502.45) FindByMolecularFeature C37 H34 N O2 1
C37 H34 N12 O2 [ C37 H34 N12 O2, overall=32.69, db=0.00, mfg=65.37 ] C37 H34 N12 O2 - 678.2932 3.783 32.69 (677.2862, 1057.58)(723.2914, 3314.74)(724.2949, 1771.57) FindByMolecularFeature C37 H34 N12 O2 1
C37 H36 N5 O4 S [ C37 H36 N5 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C37 H36 N5 O4 S + 646.2484 3.302 23.81 (669.238, 3473.98)(664.2797, 1049.12) FindByMolecularFeature C37 H36 N5 O4 S 1
C37 H39 N6 O2 S [ C37 H39 N6 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C37 H39 N6 O2 S + 631.2854 6.957 23.81 (632.2928, 4208.67)(1263.5775, 1623.46) FindByMolecularFeature C37 H39 N6 O2 S 1
C37 H40 N9 [ C37 H40 N9, overall=27.17, db=0.00, mfg=54.33 ] C37 H40 N9 + 610.3365 6.975 27.17 (611.3437, 2114.89)(612.3559, 1186.83) FindByMolecularFeature C37 H40 N9 1
C37 H43 N12 O4 [ C37 H43 N12 O4, overall=35.25, db=0.00, mfg=70.51 ] C37 H43 N12 O4 + 719.3533 6.643 35.25 (720.3605, 3322.74)(721.3645, 1395.81) FindByMolecularFeature C37 H43 N12 O4 1
C37 H44 N20 O2 [ C37 H44 N20 O2, overall=33.95, db=0.00, mfg=67.89 ] C37 H44 N20 O2 + 800.3954 6.795 33.95 (801.4027, 3841.13)(802.4068, 1867.08) FindByMolecularFeature C37 H44 N20 O2 1
C37 H47 Cl N O4 S [ C37 H47 Cl N O4 S, overall=30.07, db=0.00, mfg=60.14 ] C37 H47 Cl N O4 S - 636.2891 9.25 30.07 (635.2819, 2779.96)(636.2871, 1236.65)(637.2956, 1407.72) FindByMolecularFeature C37 H47 Cl N O4 S 1
C37 H51 N15 [ C37 H51 N15, overall=35.08, db=0.00, mfg=70.15 ] C37 H51 N15 + 705.4452 6.881 35.08 (706.4525, 8596.43)(707.4568, 3877.8) FindByMolecularFeature C37 H51 N15 1
C37 H52 N26 O2 [ C37 H52 N26 O2, overall=31.71, db=0.00, mfg=63.43 ] C37 H52 N26 O2 - 892.4767 7.761 31.71 (891.466, 544.0)(937.4754, 2628.89)(938.4781, 1545.26) FindByMolecularFeature C37 H52 N26 O2 1
C37 H58 N24 O [ C37 H58 N24 O, overall=31.60, db=0.00, mfg=63.21 ] C37 H58 N24 O - 854.5262 9.058 31.6 (853.5223, 2201.21)(854.528, 1284.82)(899.5205, 1797.02)(900.5219, 1070.62) FindByMolecularFeature C37 H58 N24 O 1
C37 H66 Cl N3 O14 S4 [ C37 H66 Cl N3 O14 S4, overall=35.05, db=0.00, mfg=70.10 ] C37 H66 Cl N3 O14 S4 - 939.3115 0.89 35.05 (938.3042, 2454.3)(939.3099, 1315.98)(940.301, 1824.59) FindByMolecularFeature C37 H66 Cl N3 O14 S4 1
C37 H67 N30 O4 [ C37 H67 N30 O4, overall=32.75, db=0.00, mfg=65.49 ] C37 H67 N30 O4 + 995.5957 12.37 32.75 (996.6029, 7004.28)(997.6069, 3566.6) FindByMolecularFeature C37 H67 N30 O4 1
C37 H71 N6 O S5 [ C37 H71 N6 O S5, overall=23.81, db=0.00, mfg=47.62 ] C37 H71 N6 O S5 + 775.4268 0.899 23.81 (798.4185, 11412.44)(793.4577, 9809.44)(794.4459, 6124.27)(795.457, 7406.72) FindByMolecularFeature C37 H71 N6 O S5 1
C37 H77 N9 O [ C37 H77 N9 O, overall=23.67, db=0.00, mfg=47.34 ] C37 H77 N9 O - 663.6213 0.88 23.67 (662.6121, 4785.82)(663.6019, 1304.45)(664.6083, 5144.16)(722.6385, 2820.76) FindByMolecularFeature C37 H77 N9 O 1
C37 H80 N15 O3 +13.754 [ C37 H80 N15 O3, overall=48.46, db=0.00, mfg=96.92 ] C37 H80 N15 O3 +13.754 + 782.6571 13.754 48.46 (783.6644, 31133.61)(784.667, 14772.75)(785.6685, 4606.05) FindByMolecularFeature C37 H80 N15 O3 1
C38 H22 N6 O4 [ C38 H22 N6 O4, overall=33.92, db=0.00, mfg=67.84 ] C38 H22 N6 O4 + 626.1706 3.423 33.92 (627.1779, 3331.79)(628.1801, 1654.93) FindByMolecularFeature C38 H22 N6 O4 1
C38 H24 N9 O3 [ C38 H24 N9 O3, overall=34.07, db=0.00, mfg=68.14 ] C38 H24 N9 O3 - 654.2001 8.335 34.07 (653.1928, 2287.01)(654.1945, 1110.59) FindByMolecularFeature C38 H24 N9 O3 1
C38 H26 N11 O2 [ C38 H26 N11 O2, overall=33.44, db=0.00, mfg=66.88 ] C38 H26 N11 O2 - 668.2268 9.208 33.44 (667.2188, 1635.47)(668.2241, 786.83)(713.226, 1719.78) FindByMolecularFeature C38 H26 N11 O2 1
C38 H47 Cl N5 O [ C38 H47 Cl N5 O, overall=35.46, db=0.00, mfg=70.92 ] C38 H47 Cl N5 O + 624.3505 6.992 35.46 (625.3578, 9715.75)(626.3608, 4243.57)(627.3416, 3709.98) FindByMolecularFeature C38 H47 Cl N5 O 1
C38 H47 N2 [ C38 H47 N2, overall=29.44, db=0.00, mfg=58.89 ] C38 H47 N2 + 531.3761 11.785 29.44 (532.3834, 2804.58)(533.3855, 1532.41) FindByMolecularFeature C38 H47 N2 1
C38 H59 N18 O4 [ C38 H59 N18 O4, overall=32.80, db=0.00, mfg=65.61 ] C38 H59 N18 O4 + 831.4962 10.279 32.8 (832.5035, 3774.33)(833.5056, 2035.8) FindByMolecularFeature C38 H59 N18 O4 1
C38 H71 N O6 [ C38 H71 N O6, overall=23.81, db=0.00, mfg=47.62 ] C38 H71 N O6 - 637.528 0.891 23.81 (1320.052, 2506.65)(636.5209, 12069.89) FindByMolecularFeature C38 H71 N O6 1
C38 H74 O6 [ C38 H74 O6, overall=23.79, db=0.00, mfg=47.59 ] C38 H74 O6 - 626.5488 0.892 23.79 (1312.1127, 558.07)(625.5414, 3664.32) FindByMolecularFeature C38 H74 O6 1
C38 H75 N18 O3 [ C38 H75 N18 O3, overall=32.15, db=0.00, mfg=64.31 ] C38 H75 N18 O3 + 831.6265 13.797 32.15 (832.6338, 2051.76)(833.6393, 1044.29) FindByMolecularFeature C38 H75 N18 O3 1
C38 H78 Cl N4 O2 [ C38 H78 Cl N4 O2, overall=23.81, db=0.00, mfg=47.62 ] C38 H78 Cl N4 O2 - 657.581 0.885 23.81 (656.5741, 4089.94)(702.5781, 1563.87) FindByMolecularFeature C38 H78 Cl N4 O2 1
C38 H79 N +14.861 [ C38 H79 N, overall=42.60, db=0.00, mfg=85.21 ] C38 H79 N +14.861 + 549.6222 14.861 42.6 (550.6295, 10682.86)(551.6328, 5372.11)(552.635, 2037.82) FindByMolecularFeature C38 H79 N 1
C38 H79 N2 O19 [ C38 H79 N2 O19, overall=31.80, db=0.00, mfg=63.59 ] C38 H79 N2 O19 + 867.5279 10.604 31.8 (868.5351, 14987.27)(869.538, 4122.34) FindByMolecularFeature C38 H79 N2 O19 1
C38 H79 N8 O [ C38 H79 N8 O, overall=23.67, db=0.00, mfg=47.34 ] C38 H79 N8 O - 663.6384 0.881 23.67 (662.6313, 3419.6)(722.652, 2141.98) FindByMolecularFeature C38 H79 N8 O 1
C39 H32 N O2 [ C39 H32 N O2, overall=32.83, db=0.00, mfg=65.67 ] C39 H32 N O2 + 546.2438 3.776 32.83 (547.2511, 2784.24)(548.2549, 1466.43) FindByMolecularFeature C39 H32 N O2 1
C39 H33 N20 O4 [ C39 H33 N20 O4, overall=33.40, db=0.00, mfg=66.81 ] C39 H33 N20 O4 - 845.2997 3.143 33.4 (844.2924, 4654.82)(845.2963, 2201.85) FindByMolecularFeature C39 H33 N20 O4 1
C39 H40 N2 O23 [ C39 H40 N2 O23, overall=27.78, db=0.00, mfg=55.57 ] C39 H40 N2 O23 + 904.2015 6.569 27.78 (905.2088, 1907.51)(906.2163, 1109.37) FindByMolecularFeature C39 H40 N2 O23 1
C39 H43 Cl N2 O5 [ C39 H43 Cl N2 O5, overall=30.12, db=0.00, mfg=60.24 ] C39 H43 Cl N2 O5 + 654.283 9.265 30.12 (655.2902, 2577.65)(656.297, 1573.23)(657.2981, 1594.83) FindByMolecularFeature C39 H43 Cl N2 O5 1
C39 H45 N15 O2 [ C39 H45 N15 O2, overall=31.63, db=0.00, mfg=63.25 ] C39 H45 N15 O2 + 755.388 7.908 31.63 (756.3952, 3819.53)(757.4, 2124.89) FindByMolecularFeature C39 H45 N15 O2 1
C39 H57 N16 O3 [ C39 H57 N16 O3, overall=34.03, db=0.00, mfg=68.05 ] C39 H57 N16 O3 + 797.4801 6.314 34.03 (798.4874, 3609.7)(799.4891, 1774.59) FindByMolecularFeature C39 H57 N16 O3 1
C39 H58 N20 O4 [ C39 H58 N20 O4, overall=31.25, db=0.00, mfg=62.50 ] C39 H58 N20 O4 - 870.4935 7.181 31.25 (869.4862, 1769.67)(870.4916, 966.95) FindByMolecularFeature C39 H58 N20 O4 1
C39 H59 Cl N20 O4 [ C39 H59 Cl N20 O4, overall=47.78, db=0.00, mfg=95.55 ] C39 H59 Cl N20 O4 - 906.4714 9.057 47.78 (905.4642, 4548.88)(906.4659, 2473.87)(907.4647, 2242.73)(908.4674, 989.77) FindByMolecularFeature C39 H59 Cl N20 O4 1
C39 H68 Cl N3 O5 S [ C39 H68 Cl N3 O5 S, overall=30.67, db=0.00, mfg=61.33 ] C39 H68 Cl N3 O5 S - 725.4603 0.891 30.67 (724.453, 3661.54)(725.4591, 1887.38)(726.439, 2272.7) FindByMolecularFeature C39 H68 Cl N3 O5 S 1
C39 H69 N4 O [ C39 H69 N4 O, overall=28.82, db=0.00, mfg=57.64 ] C39 H69 N4 O - 609.5457 0.892 28.82 (608.5384, 2653.44)(609.5452, 1580.67) FindByMolecularFeature C39 H69 N4 O 1
C39 H77 N8 O8 [ C39 H77 N8 O8, overall=33.60, db=0.00, mfg=67.20 ] C39 H77 N8 O8 - 785.5865 9.709 33.6 (784.5792, 7137.58)(785.5824, 2420.24) FindByMolecularFeature C39 H77 N8 O8 1
C39 H78 Cl N6 O6 [ C39 H78 Cl N6 O6, overall=23.81, db=0.00, mfg=47.62 ] C39 H78 Cl N6 O6 + 761.5629 13.73 23.81 (784.5564, 2038.01)(762.5684, 3472.23) FindByMolecularFeature C39 H78 Cl N6 O6 1
C39 H78 N6 O7 S [ C39 H78 N6 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C39 H78 N6 O7 S + 774.5628 10.621 23.81 (775.5689, 1846.64)(792.5991, 1799.8) FindByMolecularFeature C39 H78 N6 O7 S 1
C39 H82 N8 O3 S4 [ C39 H82 N8 O3 S4, overall=23.81, db=0.00, mfg=47.62 ] C39 H82 N8 O3 S4 + 838.5404 8.413 23.81 (861.5285, 2796.33)(839.5489, 1969.62)(856.5748, 2567.14) FindByMolecularFeature C39 H82 N8 O3 S4 1
C4 Cl2 N2 O4 S3 [ C4 Cl2 N2 O4 S3, overall=23.65, db=0.00, mfg=47.30 ] C4 Cl2 N2 O4 S3 - 305.8384 0.881 23.65 (670.6872, 5340.43)(304.8322, 6084.5)(350.8376, 1270.65) FindByMolecularFeature C4 Cl2 N2 O4 S3 1
C4 H10 Cl2 N4 O S [ C4 H10 Cl2 N4 O S, overall=23.81, db=0.00, mfg=47.61 ] C4 H10 Cl2 N4 O S + 231.9976 0.916 23.81 (254.9845, 2435.9)(233.0064, 2441.79) FindByMolecularFeature C4 H10 Cl2 N4 O S 1
C4 H10 Cl3 N2 O3 S [ C4 H10 Cl3 N2 O3 S, overall=23.80, db=0.00, mfg=47.61 ] C4 H10 Cl3 N2 O3 S + 270.9472 0.836 23.8 (271.9551, 2499.57)(288.9787, 1294.77) FindByMolecularFeature C4 H10 Cl3 N2 O3 S 1
C4 H11 Cl N2 [ C4 H11 Cl N2, overall=23.78, db=0.00, mfg=47.56 ] C4 H11 Cl N2 + 122.0606 3.17 23.78 (145.0502, 1985.61)(262.1544, 1824.66) FindByMolecularFeature C4 H11 Cl N2 1
C4 H11 Cl2 N3 O2 [ C4 H11 Cl2 N3 O2, overall=23.80, db=0.00, mfg=47.60 ] C4 H11 Cl2 N3 O2 - 203.0222 0.964 23.8 (202.0154, 30254.11)(262.0324, 18132.04)(248.0211, 44622.65) FindByMolecularFeature C4 H11 Cl2 N3 O2 1
C4 H2 Cl2 N O4 S4 [ C4 H2 Cl2 N O4 S4, overall=23.74, db=0.00, mfg=47.49 ] C4 H2 Cl2 N O4 S4 + 325.8243 0.89 23.74 (348.8138, 7626.54)(652.6542, 4102.46) FindByMolecularFeature C4 H2 Cl2 N O4 S4 1
C4 H2 Cl2 N2 S4 [ C4 H2 Cl2 N2 S4, overall=23.81, db=0.00, mfg=47.62 ] C4 H2 Cl2 N2 S4 - 275.8471 0.888 23.81 (550.6883, 3814.67)(274.8385, 1291.69) FindByMolecularFeature C4 H2 Cl2 N2 S4 1
C4 H3 Cl3 S [ C4 H3 Cl3 S, overall=20.52, db=0.00, mfg=41.04 ] C4 H3 Cl3 S + 187.8998 0.891 20.52 (210.8889, 15208.25)(376.8099, 2005.11) FindByMolecularFeature C4 H3 Cl3 S 1
C4 H3 N2 S [ C4 H3 N2 S, overall=26.01, db=0.00, mfg=52.02 ] C4 H3 N2 S + 110.9993 0.837 26.01 (112.0065, 29039.65)(113.01, 1524.62) FindByMolecularFeature C4 H3 N2 S 1
C4 H4 O3 S [ C4 H4 O3 S, overall=22.91, db=0.00, mfg=45.81 ] C4 H4 O3 S + 131.9886 0.843 22.91 (154.9779, 71371.64)(286.9637, 1549.24) FindByMolecularFeature C4 H4 O3 S 1
C4 H4 S3 [ C4 H4 S3, overall=19.66, db=0.00, mfg=39.31 ] C4 H4 S3 - 147.946 0.845 19.66 (294.8819, 1204.46)(146.939, 4352.22) FindByMolecularFeature C4 H4 S3 1
C4 H5 Cl N2 O S2 [ C4 H5 Cl N2 O S2, overall=23.67, db=0.00, mfg=47.33 ] C4 H5 Cl N2 O S2 + 195.9541 0.877 23.67 (196.9607, 2422.14)(392.916, 7287.53) FindByMolecularFeature C4 H5 Cl N2 O S2 1
C4 H5 Cl O4 S3 [ C4 H5 Cl O4 S3, overall=43.62, db=0.00, mfg=87.23 ] C4 H5 Cl O4 S3 - 247.9043 0.875 43.62 (246.8939, 5477.02)(306.9184, 73576.27)(307.9215, 2515.15)(308.9157, 27478.57) FindByMolecularFeature C4 H5 Cl O4 S3 1
C4 H5 N3 O S [ C4 H5 N3 O S, overall=23.80, db=0.00, mfg=47.61 ] C4 H5 N3 O S + 143.0163 0.821 23.8 (144.0236, 26527.55)(161.0492, 1617.27) FindByMolecularFeature C4 H5 N3 O S 1
C4 H5 O3 S [ C4 H5 O3 S, overall=38.74, db=0.00, mfg=77.48 ] C4 H5 O3 S + 132.9957 0.815 38.74 (134.003, 40115.8)(135.0049, 1413.8) FindByMolecularFeature C4 H5 O3 S 1
C4 H8 N4 S [ C4 H8 N4 S, overall=23.09, db=0.00, mfg=46.18 ] C4 H8 N4 S - 144.045 1.39 23.09 (347.1055, 549.1)(143.0392, 3446.52)(125.0257, 2611.03) FindByMolecularFeature C4 H8 N4 S 1
C4 N O2 S4 [ C4 N O2 S4, overall=23.63, db=0.00, mfg=47.26 ] C4 N O2 S4 + 221.881 0.889 23.63 (244.8707, 3463.92)(466.7507, 6560.82) FindByMolecularFeature C4 N O2 S4 1
C40 H10 N12 O4 [ C40 H10 N12 O4, overall=34.88, db=0.00, mfg=69.76 ] C40 H10 N12 O4 + 722.0951 6.553 34.88 (723.1024, 8206.0)(724.1052, 3461.99) FindByMolecularFeature C40 H10 N12 O4 1
C40 H26 N6 [ C40 H26 N6, overall=33.96, db=0.00, mfg=67.91 ] C40 H26 N6 + 590.2235 6.684 33.96 (591.2308, 5854.46)(592.2315, 2578.86) FindByMolecularFeature C40 H26 N6 1
C40 H27 Cl N2 O2 [ C40 H27 Cl N2 O2, overall=38.25, db=0.00, mfg=76.50 ] C40 H27 Cl N2 O2 - 602.1757 9.995 38.25 (601.1684, 1678.22)(602.172, 812.73)(603.1698, 824.81) FindByMolecularFeature C40 H27 Cl N2 O2 1
C40 H28 N8 O3 [ C40 H28 N8 O3, overall=35.13, db=0.00, mfg=70.26 ] C40 H28 N8 O3 + 668.228 9.231 35.13 (669.2353, 3000.58)(670.2394, 1306.68) FindByMolecularFeature C40 H28 N8 O3 1
C40 H29 N10 O [ C40 H29 N10 O, overall=35.07, db=0.00, mfg=70.14 ] C40 H29 N10 O - 665.2519 3.457 35.07 (664.2446, 4348.72)(665.2487, 1948.03) FindByMolecularFeature C40 H29 N10 O 1
C40 H32 N5 O4 [ C40 H32 N5 O4, overall=35.59, db=0.00, mfg=71.19 ] C40 H32 N5 O4 + 646.2452 9.217 35.59 (669.2351, 1294.03)(647.2523, 4250.42)(648.2555, 1769.92) FindByMolecularFeature C40 H32 N5 O4 1
C40 H36 N15 O2 [ C40 H36 N15 O2, overall=29.42, db=0.00, mfg=58.84 ] C40 H36 N15 O2 + 758.319 4.36 29.42 (759.3263, 1931.63)(760.3264, 1270.62) FindByMolecularFeature C40 H36 N15 O2 1
C40 H37 N8 O3 [ C40 H37 N8 O3, overall=31.75, db=0.00, mfg=63.51 ] C40 H37 N8 O3 - 677.2999 9.197 31.75 (676.2926, 2245.54)(677.2944, 1274.99) FindByMolecularFeature C40 H37 N8 O3 1
C40 H38 N5 O2 [ C40 H38 N5 O2, overall=33.65, db=0.00, mfg=67.31 ] C40 H38 N5 O2 + 620.3034 13.833 33.65 (643.2927, 2696.2)(621.3127, 2603.15)(638.3361, 3769.25)(639.3421, 1548.25) FindByMolecularFeature C40 H38 N5 O2 1
C40 H41 N12 O [ C40 H41 N12 O, overall=33.22, db=0.00, mfg=66.44 ] C40 H41 N12 O + 705.3523 7.661 33.22 (706.3596, 3603.67)(707.3644, 1828.9) FindByMolecularFeature C40 H41 N12 O 1
C40 H41 N19 [ C40 H41 N19, overall=32.97, db=0.00, mfg=65.95 ] C40 H41 N19 + 787.3784 6.657 32.97 (788.3856, 4100.86)(789.3882, 2225.46) FindByMolecularFeature C40 H41 N19 1
C40 H45 Cl N5 O7 S2 [ C40 H45 Cl N5 O7 S2, overall=26.35, db=0.00, mfg=52.71 ] C40 H45 Cl N5 O7 S2 - 806.2443 6.907 26.35 (805.237, 3019.24)(806.2382, 1567.91)(807.2493, 2081.85) FindByMolecularFeature C40 H45 Cl N5 O7 S2 1
C40 H47 N13 [ C40 H47 N13, overall=34.62, db=0.00, mfg=69.25 ] C40 H47 N13 + 709.4074 5.19 34.62 (710.4147, 2617.36)(711.419, 1215.32) FindByMolecularFeature C40 H47 N13 1
C40 H50 N11 O2 [ C40 H50 N11 O2, overall=33.79, db=0.00, mfg=67.59 ] C40 H50 N11 O2 + 716.4155 7.269 33.79 (717.4227, 4851.71)(718.4242, 2436.23) FindByMolecularFeature C40 H50 N11 O2 1
C40 H60 N11 O [ C40 H60 N11 O, overall=33.16, db=0.00, mfg=66.33 ] C40 H60 N11 O + 710.4992 13.548 33.16 (711.5064, 2965.14)(712.5082, 1577.53) FindByMolecularFeature C40 H60 N11 O 1
C40 H61 N9 [ C40 H61 N9, overall=32.08, db=0.00, mfg=64.16 ] C40 H61 N9 - 667.5048 0.892 32.08 (666.4975, 4202.55)(667.5001, 2474.56) FindByMolecularFeature C40 H61 N9 1
C40 H68 N14 [ C40 H68 N14, overall=33.39, db=0.00, mfg=66.77 ] C40 H68 N14 - 744.5757 13.723 33.39 (743.5689, 2097.2)(744.5689, 992.7)(803.5885, 1033.1)(804.59, 535.28) FindByMolecularFeature C40 H68 N14 1
C40 H72 N O5 S [ C40 H72 N O5 S, overall=23.81, db=0.00, mfg=47.61 ] C40 H72 N O5 S - 678.5124 0.891 23.81 (1356.0052, 1293.73)(677.5059, 8692.52) FindByMolecularFeature C40 H72 N O5 S 1
C40 H73 Cl N2 O2 [ C40 H73 Cl N2 O2, overall=23.81, db=0.00, mfg=47.62 ] C40 H73 Cl N2 O2 - 648.537 0.889 23.81 (647.5288, 5516.1)(693.5397, 1310.99) FindByMolecularFeature C40 H73 Cl N2 O2 1
C40 H75 O [ C40 H75 O, overall=20.27, db=0.00, mfg=40.54 ] C40 H75 O - 571.5868 0.891 20.27 (1142.1741, 1352.78)(1143.1742, 1138.14)(1144.19, 2046.31)(570.5766, 1996.52) FindByMolecularFeature C40 H75 O 1
C40 H79 N4 O12 [ C40 H79 N4 O12, overall=32.18, db=0.00, mfg=64.37 ] C40 H79 N4 O12 + 807.569 9.723 32.18 (808.5763, 9012.93)(809.5803, 2763.57) FindByMolecularFeature C40 H79 N4 O12 1
C40 H79 S3 [ C40 H79 S3, overall=23.80, db=0.00, mfg=47.61 ] C40 H79 S3 + 655.536 0.899 23.8 (678.5237, 3265.37)(1312.0819, 3945.12) FindByMolecularFeature C40 H79 S3 1
C40 H83 N5 O [ C40 H83 N5 O, overall=23.60, db=0.00, mfg=47.19 ] C40 H83 N5 O + 649.6603 0.897 23.6 (632.657, 3478.04)(650.6676, 5636.96) FindByMolecularFeature C40 H83 N5 O 1
C40 H87 N8 O [ C40 H87 N8 O, overall=30.29, db=0.00, mfg=60.58 ] C40 H87 N8 O - 695.7038 0.878 30.29 (694.6965, 4652.04)(695.6843, 1921.76) FindByMolecularFeature C40 H87 N8 O 1
C41 H42 [ C41 H42, overall=28.86, db=0.00, mfg=57.73 ] C41 H42 + 534.3274 10.251 28.86 (535.3347, 3369.52)(536.3365, 1899.3) FindByMolecularFeature C41 H42 1
C41 H43 O S3 [ C41 H43 O S3, overall=35.22, db=0.00, mfg=70.45 ] C41 H43 O S3 + 647.2486 9.075 35.22 (648.2559, 6102.55)(649.2542, 4006.92)(650.2584, 2090.07) FindByMolecularFeature C41 H43 O S3 1
C41 H47 N12 O3 [ C41 H47 N12 O3, overall=34.09, db=0.00, mfg=68.18 ] C41 H47 N12 O3 + 755.3894 7.947 34.09 (756.3967, 3511.42)(757.3996, 1739.3) FindByMolecularFeature C41 H47 N12 O3 1
C41 H60 N6 O5 S5 [ C41 H60 N6 O5 S5, overall=37.55, db=0.00, mfg=75.11 ] C41 H60 N6 O5 S5 - 876.3224 3.53 37.55 (875.3151, 2277.83)(876.3198, 1220.22)(877.3166, 1124.13) FindByMolecularFeature C41 H60 N6 O5 S5 1
C41 H64 N16 O3 [ C41 H64 N16 O3, overall=32.47, db=0.00, mfg=64.94 ] C41 H64 N16 O3 + 828.5353 9.889 32.47 (829.5426, 4085.68)(830.5431, 2128.49) FindByMolecularFeature C41 H64 N16 O3 1
C41 H68 O21 S [ C41 H68 O21 S, overall=43.49, db=0.00, mfg=86.97 ] C41 H68 O21 S - 928.3973 11.619 43.49 (927.3901, 2138.94)(928.3921, 978.42)(929.3953, 580.55) FindByMolecularFeature C41 H68 O21 S 1
C41 H74 N O S2 [ C41 H74 N O S2, overall=38.35, db=0.00, mfg=76.69 ] C41 H74 N O S2 - 660.5222 0.889 38.35 (659.5149, 3879.36)(660.5179, 2410.55)(661.516, 1503.29) FindByMolecularFeature C41 H74 N O S2 1
C41 H79 Cl2 O S [ C41 H79 Cl2 O S, overall=23.81, db=0.00, mfg=47.62 ] C41 H79 Cl2 O S + 689.5243 13.119 23.81 (712.5121, 1080.67)(690.5318, 11939.9) FindByMolecularFeature C41 H79 Cl2 O S 1
C41 H83 Cl2 N8 [ C41 H83 Cl2 N8, overall=23.81, db=0.00, mfg=47.62 ] C41 H83 Cl2 N8 + 757.6156 0.901 23.81 (780.601, 5810.35)(758.6263, 5936.86) FindByMolecularFeature C41 H83 Cl2 N8 1
C42 H24 N11 [ C42 H24 N11, overall=32.57, db=0.00, mfg=65.15 ] C42 H24 N11 - 682.2223 9.206 32.57 (681.215, 1573.98)(682.2163, 869.47) FindByMolecularFeature C42 H24 N11 1
C42 H27 N12 O2 [ C42 H27 N12 O2, overall=30.81, db=0.00, mfg=61.62 ] C42 H27 N12 O2 - 731.2385 6.955 30.81 (730.2312, 2407.16)(731.2328, 1544.24) FindByMolecularFeature C42 H27 N12 O2 1
C42 H37 N10 O [ C42 H37 N10 O, overall=34.08, db=0.00, mfg=68.16 ] C42 H37 N10 O + 697.3161 3.435 34.08 (698.3233, 4017.36)(699.3262, 1952.59) FindByMolecularFeature C42 H37 N10 O 1
C42 H49 N12 O3 [ C42 H49 N12 O3, overall=32.44, db=0.00, mfg=64.87 ] C42 H49 N12 O3 + 769.4047 7.472 32.44 (770.412, 2521.27)(771.4165, 1361.07) FindByMolecularFeature C42 H49 N12 O3 1
C42 H51 N12 O3 [ C42 H51 N12 O3, overall=32.02, db=0.00, mfg=64.04 ] C42 H51 N12 O3 + 771.4208 8.705 32.02 (772.428, 3855.92)(773.4308, 2279.73) FindByMolecularFeature C42 H51 N12 O3 1
C42 H52 N27 O2 [ C42 H52 N27 O2, overall=30.84, db=0.00, mfg=61.68 ] C42 H52 N27 O2 + 966.4803 8.268 30.84 (989.4676, 1393.89)(967.488, 4874.59)(968.4881, 2996.99) FindByMolecularFeature C42 H52 N27 O2 1
C42 H56 N8 O15 S [ C42 H56 N8 O15 S, overall=47.19, db=0.00, mfg=94.39 ] C42 H56 N8 O15 S - 944.3577 3.054 47.19 (943.3505, 4263.24)(944.3545, 2021.85)(945.3547, 812.73)(989.3556, 1465.66) FindByMolecularFeature C42 H56 N8 O15 S 1
C42 H76 Cl N4 O S3 [ C42 H76 Cl N4 O S3, overall=23.81, db=0.00, mfg=47.62 ] C42 H76 Cl N4 O S3 + 783.4912 0.9 23.81 (806.4762, 5583.47)(784.5018, 7903.37) FindByMolecularFeature C42 H76 Cl N4 O S3 1
C42 H76 Cl3 O2 [ C42 H76 Cl3 O2, overall=24.74, db=0.00, mfg=49.49 ] C42 H76 Cl3 O2 - 717.4885 0.893 24.74 (716.4813, 3469.29)(717.4784, 2283.0)(718.4947, 2380.64)(719.487, 1392.1)(720.4915, 2193.67) FindByMolecularFeature C42 H76 Cl3 O2 1
C42 H81 Cl N4 O6 S [ C42 H81 Cl N4 O6 S, overall=32.07, db=0.00, mfg=64.13 ] C42 H81 Cl N4 O6 S + 804.552 9.724 32.07 (805.5593, 4303.47)(806.5631, 2030.95)(807.5736, 2716.71) FindByMolecularFeature C42 H81 Cl N4 O6 S 1
C42 H87 N O2 [ C42 H87 N O2, overall=23.78, db=0.00, mfg=47.55 ] C42 H87 N O2 - 637.6736 0.879 23.78 (636.6642, 2057.5)(696.6879, 3350.23)(682.6721, 7232.71) FindByMolecularFeature C42 H87 N O2 1
C43 H36 N5 O [ C43 H36 N5 O, overall=29.02, db=0.00, mfg=58.04 ] C43 H36 N5 O + 638.2943 8.175 29.02 (621.2903, 1492.7)(639.3018, 3648.72)(640.2987, 1959.56) FindByMolecularFeature C43 H36 N5 O 1
C43 H38 N7 O2 [ C43 H38 N7 O2, overall=32.29, db=0.00, mfg=64.58 ] C43 H38 N7 O2 - 684.3082 9.113 32.29 (683.3009, 1964.73)(684.3053, 1101.9) FindByMolecularFeature C43 H38 N7 O2 1
C43 H38 N7 O2 -9.257 [ C43 H38 N7 O2, overall=34.52, db=0.00, mfg=69.03 ] C43 H38 N7 O2 -9.257 - 684.3089 9.257 34.52 (683.3016, 1604.62)(684.304, 749.05) FindByMolecularFeature C43 H38 N7 O2 1
C43 H39 N4 O3 [ C43 H39 N4 O3, overall=34.10, db=0.00, mfg=68.19 ] C43 H39 N4 O3 - 659.3026 6.923 34.1 (658.2954, 4223.99)(659.299, 2051.41) FindByMolecularFeature C43 H39 N4 O3 1
C43 H41 Cl O5 [ C43 H41 Cl O5, overall=37.65, db=0.00, mfg=75.30 ] C43 H41 Cl O5 - 672.2645 9.065 37.65 (671.2572, 1697.1)(672.261, 944.59)(673.256, 936.12) FindByMolecularFeature C43 H41 Cl O5 1
C43 H50 Cl N2 O S [ C43 H50 Cl N2 O S, overall=32.26, db=0.00, mfg=64.52 ] C43 H50 Cl N2 O S - 677.3371 9.24 32.26 (676.3298, 1773.05)(677.3337, 1042.88)(678.3153, 1072.32) FindByMolecularFeature C43 H50 Cl N2 O S 1
C43 H52 Cl N15 O2 S3 [ C43 H52 Cl N15 O2 S3, overall=37.35, db=0.00, mfg=74.69 ] C43 H52 Cl N15 O2 S3 - 941.3287 0.889 37.35 (940.3215, 2760.89)(941.3196, 2015.27)(942.3208, 2439.48)(943.3193, 1183.08) FindByMolecularFeature C43 H52 Cl N15 O2 S3 1
C43 H52 N S3 [ C43 H52 N S3, overall=40.44, db=0.00, mfg=80.87 ] C43 H52 N S3 - 678.3241 6.908 40.44 (677.3168, 4410.22)(678.3202, 1989.39)(679.3251, 1206.15) FindByMolecularFeature C43 H52 N S3 1
C43 H56 N25 O [ C43 H56 N25 O, overall=31.13, db=0.00, mfg=62.26 ] C43 H56 N25 O - 938.5087 9.886 31.13 (937.5015, 1930.65)(938.5054, 1182.57) FindByMolecularFeature C43 H56 N25 O 1
C43 H58 N14 O4 [ C43 H58 N14 O4, overall=28.74, db=0.00, mfg=57.48 ] C43 H58 N14 O4 + 834.4757 9.873 28.74 (835.483, 3369.19)(836.4908, 1881.62) FindByMolecularFeature C43 H58 N14 O4 1
C43 H60 N25 O3 [ C43 H60 N25 O3, overall=31.17, db=0.00, mfg=62.34 ] C43 H60 N25 O3 - 974.5305 9.056 31.17 (973.5232, 1726.39)(974.5267, 1077.16) FindByMolecularFeature C43 H60 N25 O3 1
C43 H69 Cl2 N8 O2 [ C43 H69 Cl2 N8 O2, overall=27.88, db=0.00, mfg=55.75 ] C43 H69 Cl2 N8 O2 + 799.4912 0.899 27.88 (800.4985, 5477.82)(801.5203, 3516.83)(802.4861, 6569.34)(803.5064, 2386.44) FindByMolecularFeature C43 H69 Cl2 N8 O2 1
C43 H71 N3 O2 S4 [ C43 H71 N3 O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C43 H71 N3 O2 S4 - 789.4441 0.887 23.81 (788.4377, 3299.46)(834.4411, 3274.37) FindByMolecularFeature C43 H71 N3 O2 S4 1
C43 H76 N14 O3 [ C43 H76 N14 O3, overall=30.97, db=0.00, mfg=61.93 ] C43 H76 N14 O3 - 836.6226 13.724 30.97 (835.6153, 1629.73)(836.6191, 1033.09) FindByMolecularFeature C43 H76 N14 O3 1
C43 H83 Cl N3 O2 S [ C43 H83 Cl N3 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C43 H83 Cl N3 O2 S + 740.5917 0.903 23.81 (763.5828, 7954.17)(758.6233, 6823.04) FindByMolecularFeature C43 H83 Cl N3 O2 S 1
C43 H85 N4 O [ C43 H85 N4 O, overall=23.81, db=0.00, mfg=47.61 ] C43 H85 N4 O - 673.6725 0.88 23.81 (672.665, 4333.94)(732.6868, 2846.06) FindByMolecularFeature C43 H85 N4 O 1
C43 H90 N3 [ C43 H90 N3, overall=23.63, db=0.00, mfg=47.26 ] C43 H90 N3 + 648.7178 6.349 23.63 (649.725, 9430.43)(650.7273, 3192.7) FindByMolecularFeature C43 H90 N3 1
C44 H27 N6 O [ C44 H27 N6 O, overall=29.57, db=0.00, mfg=59.14 ] C44 H27 N6 O + 655.2232 6.967 29.57 (656.2305, 2352.05)(657.2394, 1204.7) FindByMolecularFeature C44 H27 N6 O 1
C44 H34 N4 O [ C44 H34 N4 O, overall=23.81, db=0.00, mfg=47.61 ] C44 H34 N4 O - 634.2728 6.875 23.81 (633.2644, 913.53)(679.2714, 2382.8) FindByMolecularFeature C44 H34 N4 O 1
C44 H40 N16 O3 [ C44 H40 N16 O3, overall=32.29, db=0.00, mfg=64.58 ] C44 H40 N16 O3 - 840.3466 3.707 32.29 (839.3393, 4856.73)(840.3432, 2679.65) FindByMolecularFeature C44 H40 N16 O3 1
C44 H42 N18 O9 [ C44 H42 N18 O9, overall=31.28, db=0.00, mfg=62.56 ] C44 H42 N18 O9 + 966.338 3.059 31.28 (967.3453, 4443.6)(968.3504, 2140.05) FindByMolecularFeature C44 H42 N18 O9 1
C44 H42 N2 [ C44 H42 N2, overall=32.94, db=0.00, mfg=65.87 ] C44 H42 N2 + 598.334 9.245 32.94 (599.3413, 3494.62)(600.3436, 1793.81) FindByMolecularFeature C44 H42 N2 1
C44 H44 Cl N3 S [ C44 H44 Cl N3 S, overall=23.81, db=0.00, mfg=47.62 ] C44 H44 Cl N3 S + 681.2942 3.405 23.81 (704.2827, 1459.93)(682.3017, 2711.14) FindByMolecularFeature C44 H44 Cl N3 S 1
C44 H49 N4 O [ C44 H49 N4 O, overall=45.02, db=0.00, mfg=90.04 ] C44 H49 N4 O + 649.3899 6.219 45.02 (650.3971, 13651.73)(651.4021, 6638.0)(652.4106, 1572.31) FindByMolecularFeature C44 H49 N4 O 1
C44 H57 N11 O3 [ C44 H57 N11 O3, overall=21.52, db=0.00, mfg=43.03 ] C44 H57 N11 O3 + 787.4668 0.899 21.52 (788.4741, 10347.2)(789.4582, 5025.65) FindByMolecularFeature C44 H57 N11 O3 1
C44 H60 N19 O4 S2 [ C44 H60 N19 O4 S2, overall=43.45, db=0.00, mfg=86.90 ] C44 H60 N19 O4 S2 - 982.4519 8.338 43.45 (981.4446, 6494.8)(982.4477, 3899.41)(983.4469, 2118.88) FindByMolecularFeature C44 H60 N19 O4 S2 1
C44 H67 N2 O2 [ C44 H67 N2 O2, overall=23.81, db=0.00, mfg=47.62 ] C44 H67 N2 O2 - 655.5195 0.89 23.81 (654.513, 4500.55)(714.5311, 1977.29) FindByMolecularFeature C44 H67 N2 O2 1
C45 H22 N5 O [ C45 H22 N5 O, overall=33.87, db=0.00, mfg=67.74 ] C45 H22 N5 O - 648.183 6.809 33.87 (647.1757, 2066.74)(648.1787, 1041.05) FindByMolecularFeature C45 H22 N5 O 1
C45 H22 O3 [ C45 H22 O3, overall=24.54, db=0.00, mfg=49.08 ] C45 H22 O3 + 610.1607 13.654 24.54 (593.1571, 3646.0)(594.159, 2268.04)(611.1682, 3696.96)(612.1677, 2486.23) FindByMolecularFeature C45 H22 O3 1
C45 H39 Cl N2 O2 [ C45 H39 Cl N2 O2, overall=21.91, db=0.00, mfg=43.82 ] C45 H39 Cl N2 O2 - 674.2655 6.907 21.91 (673.2582, 2112.24)(674.2733, 1391.08)(675.2717, 1457.32)(676.2867, 205.81) FindByMolecularFeature C45 H39 Cl N2 O2 1
C45 H41 N2 [ C45 H41 N2, overall=28.59, db=0.00, mfg=57.18 ] C45 H41 N2 + 609.3234 7.506 28.59 (610.3307, 3326.28)(611.342, 1762.49) FindByMolecularFeature C45 H41 N2 1
C45 H42 N2 [ C45 H42 N2, overall=32.90, db=0.00, mfg=65.80 ] C45 H42 N2 + 610.3361 7.795 32.9 (611.3434, 3475.79)(612.3455, 1806.01) FindByMolecularFeature C45 H42 N2 1
C45 H44 N23 [ C45 H44 N23, overall=46.38, db=0.00, mfg=92.75 ] C45 H44 N23 - 906.4146 11.551 46.38 (905.4073, 3597.85)(906.4115, 2281.45)(907.4128, 802.47) FindByMolecularFeature C45 H44 N23 1
C45 H45 N2 O S [ C45 H45 N2 O S, overall=44.24, db=0.00, mfg=88.47 ] C45 H45 N2 O S - 661.3269 6.958 44.24 (660.3196, 4526.34)(661.3189, 2190.44)(662.3204, 830.99) FindByMolecularFeature C45 H45 N2 O S 1
C45 H62 N16 [ C45 H62 N16, overall=27.92, db=0.00, mfg=55.84 ] C45 H62 N16 + 826.5365 10.637 27.92 (827.5438, 2199.77)(828.5426, 1583.41) FindByMolecularFeature C45 H62 N16 1
C45 H64 N13 O [ C45 H64 N13 O, overall=31.57, db=0.00, mfg=63.15 ] C45 H64 N13 O + 802.535 9.892 31.57 (803.5423, 8401.26)(804.5478, 4531.04) FindByMolecularFeature C45 H64 N13 O 1
C45 H64 N16 [ C45 H64 N16, overall=47.08, db=0.00, mfg=94.17 ] C45 H64 N16 + 828.5509 10.618 47.08 (829.5582, 10048.71)(830.5591, 5659.9)(831.5624, 1981.7) FindByMolecularFeature C45 H64 N16 1
C45 H65 N17 O5 [ C45 H65 N17 O5, overall=47.67, db=0.00, mfg=95.34 ] C45 H65 N17 O5 + 923.5341 9.076 47.67 (924.5414, 10689.82)(925.5458, 6051.97)(926.5492, 1915.37) FindByMolecularFeature C45 H65 N17 O5 1
C45 H67 Cl2 O7 S3 [ C45 H67 Cl2 O7 S3, overall=34.71, db=0.00, mfg=69.42 ] C45 H67 Cl2 O7 S3 - 885.3414 0.89 34.71 (884.3342, 3298.47)(885.3374, 1829.22)(886.3344, 3079.42)(887.3486, 1276.03)(888.3398, 2201.78) FindByMolecularFeature C45 H67 Cl2 O7 S3 1
C45 H68 N13 O7 S2 [ C45 H68 N13 O7 S2, overall=49.16, db=0.00, mfg=98.32 ] C45 H68 N13 O7 S2 - 966.4802 8.254 49.16 (965.4729, 15281.04)(966.4757, 8669.2)(967.4757, 4371.89)(968.4818, 1375.41) FindByMolecularFeature C45 H68 N13 O7 S2 1
C45 H72 N10 O2 [ C45 H72 N10 O2, overall=48.25, db=0.00, mfg=96.51 ] C45 H72 N10 O2 + 784.5848 10.414 48.25 (807.5739, 16791.68)(808.5761, 9024.45)(809.5806, 2947.47)(785.5922, 8103.98)(786.5932, 4788.25) FindByMolecularFeature C45 H72 N10 O2 1
C45 H77 N11 O [ C45 H77 N11 O, overall=28.62, db=0.00, mfg=57.25 ] C45 H77 N11 O + 787.6316 0.897 28.62 (770.6249, 4396.57)(788.642, 4982.43)(789.6336, 2543.23) FindByMolecularFeature C45 H77 N11 O 1
C45 H85 N10 O3 [ C45 H85 N10 O3, overall=29.14, db=0.00, mfg=58.27 ] C45 H85 N10 O3 + 813.6786 13.723 29.14 (814.6859, 2338.63)(815.6933, 1370.41) FindByMolecularFeature C45 H85 N10 O3 1
C45 H87 [ C45 H87, overall=19.26, db=0.00, mfg=38.52 ] C45 H87 + 627.6785 0.893 19.26 (650.6674, 6333.91)(1278.3501, 1296.84) FindByMolecularFeature C45 H87 1
C45 H87 N3 O16 S2 [ C45 H87 N3 O16 S2, overall=40.08, db=0.00, mfg=80.16 ] C45 H87 N3 O16 S2 - 989.5513 8.339 40.08 (988.5441, 3261.58)(989.5501, 1682.68)(990.5547, 945.43) FindByMolecularFeature C45 H87 N3 O16 S2 1
C46 H35 N5 [ C46 H35 N5, overall=32.69, db=0.00, mfg=65.39 ] C46 H35 N5 - 657.2888 6.709 32.69 (656.2816, 3172.62)(657.287, 1573.78) FindByMolecularFeature C46 H35 N5 1
C46 H37 N19 [ C46 H37 N19, overall=31.67, db=0.00, mfg=63.34 ] C46 H37 N19 - 855.3476 6.958 31.67 (854.3404, 2271.81)(855.3437, 1389.84) FindByMolecularFeature C46 H37 N19 1
C46 H38 N9 [ C46 H38 N9, overall=31.60, db=0.00, mfg=63.20 ] C46 H38 N9 - 716.3237 6.943 31.6 (715.3164, 1444.44)(716.3219, 784.25) FindByMolecularFeature C46 H38 N9 1
C46 H40 N2 [ C46 H40 N2, overall=30.98, db=0.00, mfg=61.96 ] C46 H40 N2 + 620.3201 7.038 30.98 (621.3274, 2447.12)(622.3282, 1414.43) FindByMolecularFeature C46 H40 N2 1
C46 H40 N2 O [ C46 H40 N2 O, overall=33.58, db=0.00, mfg=67.15 ] C46 H40 N2 O + 636.3146 7.536 33.58 (637.3219, 3068.05)(638.3258, 1524.65) FindByMolecularFeature C46 H40 N2 O 1
C46 H50 N16 O5 [ C46 H50 N16 O5, overall=48.66, db=0.00, mfg=97.31 ] C46 H50 N16 O5 - 906.415 11.614 48.66 (905.4077, 5247.04)(906.4109, 2853.65)(907.4131, 961.41) FindByMolecularFeature C46 H50 N16 O5 1
C46 H60 N23 O3 [ C46 H60 N23 O3, overall=31.49, db=0.00, mfg=62.97 ] C46 H60 N23 O3 - 982.5246 7.286 31.49 (981.5174, 2723.01)(982.5205, 1627.88) FindByMolecularFeature C46 H60 N23 O3 1
C46 H64 N14 [ C46 H64 N14, overall=48.21, db=0.00, mfg=96.42 ] C46 H64 N14 - 812.5426 8.395 48.21 (811.5353, 10679.84)(812.5398, 5931.95)(813.5423, 1768.72) FindByMolecularFeature C46 H64 N14 1
C46 H64 N14 -8.444 [ C46 H64 N14, overall=31.61, db=0.00, mfg=63.23 ] C46 H64 N14 -8.444 - 812.5435 8.444 31.61 (811.5362, 2345.44)(812.539, 1460.0) FindByMolecularFeature C46 H64 N14 1
C46 H66 N10 O5 S [ C46 H66 N10 O5 S, overall=46.91, db=0.00, mfg=93.81 ] C46 H66 N10 O5 S - 870.4942 9.057 46.91 (869.4863, 5138.38)(870.4883, 2682.47)(871.4907, 1141.93)(915.4958, 987.78) FindByMolecularFeature C46 H66 N10 O5 S 1
C46 H68 N14 O S [ C46 H68 N14 O S, overall=44.79, db=0.00, mfg=89.57 ] C46 H68 N14 O S + 864.5414 8.352 44.79 (887.5296, 2005.03)(865.5496, 6809.44)(866.5533, 3880.54)(867.5481, 1669.42)(882.5731, 2610.29)(883.5802, 1735.19)(884.5612, 1202.21) FindByMolecularFeature C46 H68 N14 O S 1
C46 H86 Cl2 N O [ C46 H86 Cl2 N O, overall=23.81, db=0.00, mfg=47.62 ] C46 H86 Cl2 N O + 738.612 0.898 23.81 (761.5979, 2467.31)(756.6488, 2792.92) FindByMolecularFeature C46 H86 Cl2 N O 1
C46 H89 O2 [ C46 H89 O2, overall=22.23, db=0.00, mfg=44.46 ] C46 H89 O2 - 673.6889 0.88 22.23 (672.6831, 3306.86)(654.6699, 4433.55) FindByMolecularFeature C46 H89 O2 1
C47 H45 Cl N [ C47 H45 Cl N, overall=30.77, db=0.00, mfg=61.53 ] C47 H45 Cl N - 658.3242 6.932 30.77 (657.317, 3133.28)(658.3123, 1750.33)(659.3217, 1615.89) FindByMolecularFeature C47 H45 Cl N 1
C47 H46 N20 O [ C47 H46 N20 O, overall=31.27, db=0.00, mfg=62.54 ] C47 H46 N20 O - 906.4162 11.689 31.27 (905.4089, 2157.22)(906.4109, 1350.59) FindByMolecularFeature C47 H46 N20 O 1
C47 H56 N6 O6 S2 [ C47 H56 N6 O6 S2, overall=43.03, db=0.00, mfg=86.07 ] C47 H56 N6 O6 S2 - 864.3703 4.435 43.03 (863.363, 3423.73)(864.3663, 1751.13)(865.3691, 996.73) FindByMolecularFeature C47 H56 N6 O6 S2 1
C47 H62 N13 O [ C47 H62 N13 O, overall=30.99, db=0.00, mfg=61.98 ] C47 H62 N13 O + 824.5194 9.891 30.99 (825.5267, 5386.85)(826.5312, 3364.3) FindByMolecularFeature C47 H62 N13 O 1
C47 H72 N7 O4 [ C47 H72 N7 O4, overall=47.95, db=0.00, mfg=95.91 ] C47 H72 N7 O4 + 798.565 9.075 47.95 (799.5723, 14416.8)(800.5758, 8143.63)(801.576, 2589.23) FindByMolecularFeature C47 H72 N7 O4 1
C47 H74 N2 O15 S [ C47 H74 N2 O15 S, overall=45.43, db=0.00, mfg=90.85 ] C47 H74 N2 O15 S - 938.4813 7.762 45.43 (937.4741, 2882.84)(938.4783, 1486.96)(939.477, 743.49) FindByMolecularFeature C47 H74 N2 O15 S 1
C47 H82 Cl N2 O2 S [ C47 H82 Cl N2 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C47 H82 Cl N2 O2 S + 773.5724 0.897 23.81 (796.5594, 3741.0)(791.6123, 2064.41) FindByMolecularFeature C47 H82 Cl N2 O2 S 1
C47 H86 Cl N3 O [ C47 H86 Cl N3 O, overall=23.81, db=0.00, mfg=47.62 ] C47 H86 Cl N3 O - 743.6416 0.877 23.81 (742.6306, 3150.65)(802.6598, 2799.66) FindByMolecularFeature C47 H86 Cl N3 O 1
C48 H34 N19 [ C48 H34 N19, overall=30.26, db=0.00, mfg=60.52 ] C48 H34 N19 - 876.3236 3.631 30.26 (875.3163, 2075.01)(876.3197, 1493.48) FindByMolecularFeature C48 H34 N19 1
C48 H50 N O8 [ C48 H50 N O8, overall=46.05, db=0.00, mfg=92.10 ] C48 H50 N O8 - 768.3527 7.781 46.05 (767.3455, 4711.65)(768.3496, 2333.82)(769.3529, 966.03) FindByMolecularFeature C48 H50 N O8 1
C48 H62 N13 O4 [ C48 H62 N13 O4, overall=31.78, db=0.00, mfg=63.55 ] C48 H62 N13 O4 + 884.505 7.936 31.78 (885.5123, 2212.0)(886.515, 1280.33) FindByMolecularFeature C48 H62 N13 O4 1
C48 H68 N11 O [ C48 H68 N11 O, overall=32.30, db=0.00, mfg=64.59 ] C48 H68 N11 O + 814.5601 7.798 32.3 (837.5498, 13370.75)(838.5531, 7549.91)(815.5654, 4593.71)(816.574, 2227.7) FindByMolecularFeature C48 H68 N11 O 1
C48 H76 N9 [ C48 H76 N9, overall=23.80, db=0.00, mfg=47.61 ] C48 H76 N9 + 778.6244 0.892 23.8 (779.6358, 2516.21)(796.6561, 5240.46) FindByMolecularFeature C48 H76 N9 1
C48 H78 O7 [ C48 H78 O7, overall=29.76, db=0.00, mfg=59.52 ] C48 H78 O7 + 766.5737 8.353 29.76 (789.5619, 1357.38)(767.5813, 3209.6)(768.587, 2076.33) FindByMolecularFeature C48 H78 O7 1
C48 H78 O9 [ C48 H78 O9, overall=49.10, db=0.00, mfg=98.20 ] C48 H78 O9 + 798.5652 7.786 49.1 (799.5725, 56557.53)(800.5764, 29439.67)(801.5774, 9891.22)(802.579, 1899.61) FindByMolecularFeature C48 H78 O9 1
C48 H80 Cl2 N4 O4 S [ C48 H80 Cl2 N4 O4 S, overall=34.73, db=0.00, mfg=69.46 ] C48 H80 Cl2 N4 O4 S - 878.5213 7.859 34.73 (877.5141, 2909.91)(878.516, 1704.73)(879.5271, 3256.73)(880.5312, 1741.32)(881.5297, 629.53) FindByMolecularFeature C48 H80 Cl2 N4 O4 S 1
C48 H82 [ C48 H82, overall=23.79, db=0.00, mfg=47.57 ] C48 H82 + 658.6423 8.47 23.79 (659.6511, 1777.45)(676.6753, 2799.95) FindByMolecularFeature C48 H82 1
C48 H83 N7 O4 [ C48 H83 N7 O4, overall=28.64, db=0.00, mfg=57.28 ] C48 H83 N7 O4 - 821.6499 0.876 28.64 (820.6438, 2437.37)(880.6625, 3016.85)(881.67, 1823.46) FindByMolecularFeature C48 H83 N7 O4 1
C48 H95 N O S [ C48 H95 N O S, overall=23.80, db=0.00, mfg=47.60 ] C48 H95 N O S + 733.7165 0.903 23.8 (756.7067, 3785.88)(751.7474, 2370.02) FindByMolecularFeature C48 H95 N O S 1
C49 H39 N2 O3 S [ C49 H39 N2 O3 S, overall=46.46, db=0.00, mfg=92.92 ] C49 H39 N2 O3 S - 735.2686 6.943 46.46 (734.2614, 3964.13)(735.2638, 2227.56)(736.2649, 958.03) FindByMolecularFeature C49 H39 N2 O3 S 1
C49 H52 N10 O3 S3 [ C49 H52 N10 O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C49 H52 N10 O3 S3 - 924.3378 0.89 23.81 (923.3297, 1964.08)(924.3271, 2368.9)(925.3278, 2164.65)(969.3368, 1742.68) FindByMolecularFeature C49 H52 N10 O3 S3 1
C49 H60 Cl N5 O3 S3 [ C49 H60 Cl N5 O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C49 H60 Cl N5 O3 S3 + 897.3541 0.902 23.81 (920.3439, 3623.24)(898.3612, 9416.23) FindByMolecularFeature C49 H60 Cl N5 O3 S3 1
C49 H67 [ C49 H67, overall=31.59, db=0.00, mfg=63.18 ] C49 H67 + 655.5244 13.884 31.59 (656.5317, 2032.57)(657.536, 1233.21) FindByMolecularFeature C49 H67 1
C49 H93 N O S [ C49 H93 N O S, overall=23.80, db=0.00, mfg=47.61 ] C49 H93 N O S + 743.7011 0.897 23.8 (766.6917, 3598.18)(761.7317, 1657.6) FindByMolecularFeature C49 H93 N O S 1
C49 H98 O [ C49 H98 O, overall=29.94, db=0.00, mfg=59.89 ] C49 H98 O + 702.7623 6.87 29.94 (703.7696, 3802.9)(704.7704, 2368.99) FindByMolecularFeature C49 H98 O 1
C5 Cl2 S3 [ C5 Cl2 S3, overall=23.81, db=0.00, mfg=47.61 ] C5 Cl2 S3 + 225.8552 0.893 23.81 (474.6971, 1670.09)(226.8629, 4018.35) FindByMolecularFeature C5 Cl2 S3 1
C5 H Cl N2 O S4 [ C5 H Cl N2 O S4, overall=23.77, db=0.00, mfg=47.53 ] C5 H Cl N2 O S4 + 267.8657 0.89 23.77 (290.8554, 6765.68)(536.7365, 3406.74) FindByMolecularFeature C5 H Cl N2 O S4 1
C5 H Cl S4 [ C5 H Cl S4, overall=19.98, db=0.00, mfg=39.95 ] C5 H Cl S4 + 223.8618 0.892 19.98 (470.7172, 2957.33)(224.8689, 17777.1) FindByMolecularFeature C5 H Cl S4 1
C5 H Cl3 N2 O4 S [ C5 H Cl3 N2 O4 S, overall=23.79, db=0.00, mfg=47.58 ] C5 H Cl3 N2 O4 S + 289.8697 0.883 23.79 (312.8577, 9396.91)(602.7339, 7246.95) FindByMolecularFeature C5 H Cl3 N2 O4 S 1
C5 H N O3 S [ C5 H N O3 S, overall=37.84, db=0.00, mfg=75.68 ] C5 H N O3 S + 154.9673 0.779 37.84 (155.9746, 13329.42)(156.977, 1242.3) FindByMolecularFeature C5 H N O3 S 1
C5 H N2 O S [ C5 H N2 O S, overall=23.77, db=0.00, mfg=47.54 ] C5 H N2 O S + 136.9811 0.842 23.77 (159.9703, 2262.5)(274.9699, 1454.78) FindByMolecularFeature C5 H N2 O S 1
C5 H10 Cl2 N4 O S5 [ C5 H10 Cl2 N4 O S5, overall=23.81, db=0.00, mfg=47.62 ] C5 H10 Cl2 N4 O S5 + 371.8823 0.884 23.81 (394.8696, 3019.56)(372.8908, 6024.26) FindByMolecularFeature C5 H10 Cl2 N4 O S5 1
C5 H12 N2 S2 [ C5 H12 N2 S2, overall=23.80, db=0.00, mfg=47.59 ] C5 H12 N2 S2 + 164.044 0.939 23.8 (165.0512, 2048.27)(346.1223, 1197.89) FindByMolecularFeature C5 H12 N2 S2 1
C5 H12 N4 O4 [ C5 H12 N4 O4, overall=23.70, db=0.00, mfg=47.39 ] C5 H12 N4 O4 + 192.0866 1.398 23.7 (210.1199, 4136.68)(385.1826, 1587.02) FindByMolecularFeature C5 H12 N4 O4 1
C5 H15 Cl N3 S [ C5 H15 Cl N3 S, overall=23.77, db=0.00, mfg=47.54 ] C5 H15 Cl N3 S + 184.0694 4.353 23.77 (202.1035, 3742.49)(386.1687, 1229.09) FindByMolecularFeature C5 H15 Cl N3 S 1
C5 H15 Cl N4 O5 [ C5 H15 Cl N4 O5, overall=23.81, db=0.00, mfg=47.62 ] C5 H15 Cl N4 O5 + 246.073 1.029 23.81 (247.0804, 1970.32)(510.1796, 1240.26) FindByMolecularFeature C5 H15 Cl N4 O5 1
C5 H15 N2 S [ C5 H15 N2 S, overall=23.77, db=0.00, mfg=47.54 ] C5 H15 N2 S + 135.096 0.982 23.77 (158.0847, 3082.05)(288.2279, 3010.49) FindByMolecularFeature C5 H15 N2 S 1
C5 H16 N3 O5 [ C5 H16 N3 O5, overall=23.63, db=0.00, mfg=47.26 ] C5 H16 N3 O5 + 198.1084 3.518 23.63 (221.096, 2242.02)(216.1431, 4676.0) FindByMolecularFeature C5 H16 N3 O5 1
C5 H17 N4 S [ C5 H17 N4 S, overall=27.36, db=0.00, mfg=54.72 ] C5 H17 N4 S + 165.1186 4.917 27.36 (188.108, 34396.34)(189.1116, 5047.77)(166.1229, 2063.13) FindByMolecularFeature C5 H17 N4 S 1
C5 H2 Cl N2 O7 S [ C5 H2 Cl N2 O7 S, overall=37.34, db=0.00, mfg=74.69 ] C5 H2 Cl N2 O7 S + 268.9278 0.877 37.34 (560.8462, 15747.92)(561.8382, 2060.44)(562.842, 10918.73)(286.9602, 8662.6) FindByMolecularFeature C5 H2 Cl N2 O7 S 1
C5 H2 Cl3 N2 O S [ C5 H2 Cl3 N2 O S, overall=23.81, db=0.00, mfg=47.62 ] C5 H2 Cl3 N2 O S + 242.8949 0.891 23.81 (260.9281, 6298.56)(486.798, 7031.77) FindByMolecularFeature C5 H2 Cl3 N2 O S 1
C5 H2 N3 S [ C5 H2 N3 S, overall=32.73, db=0.00, mfg=65.47 ] C5 H2 N3 S - 135.9955 0.814 32.73 (134.9882, 13766.63)(135.9922, 524.84) FindByMolecularFeature C5 H2 N3 S 1
C5 H3 Cl N O6 S4 [ C5 H3 Cl N O6 S4, overall=23.79, db=0.00, mfg=47.58 ] C5 H3 Cl N O6 S4 - 335.8526 0.877 23.79 (334.846, 677.82)(380.8507, 6210.86) FindByMolecularFeature C5 H3 Cl N O6 S4 1
C5 H3 Cl N3 O6 S2 [ C5 H3 Cl N3 O6 S2, overall=23.80, db=0.00, mfg=47.61 ] C5 H3 Cl N3 O6 S2 + 299.9151 0.888 23.8 (300.9224, 8135.54)(600.8365, 1957.05) FindByMolecularFeature C5 H3 Cl N3 O6 S2 1
C5 H3 Cl N4 O7 [ C5 H3 Cl N4 O7, overall=33.62, db=0.00, mfg=67.25 ] C5 H3 Cl N4 O7 - 265.97 0.817 33.62 (264.9628, 4584.96)(265.9639, 981.86)(266.9564, 1273.91) FindByMolecularFeature C5 H3 Cl N4 O7 1
C5 H3 Cl N5 O S3 [ C5 H3 Cl N5 O S3, overall=33.38, db=0.00, mfg=66.76 ] C5 H3 Cl N5 O S3 + 279.9208 0.883 33.38 (302.9122, 3933.21)(560.8475, 15936.16)(561.8423, 2609.5)(562.8392, 12406.7) FindByMolecularFeature C5 H3 Cl N5 O S3 1
C5 H5 Cl2 N O4 [ C5 H5 Cl2 N O4, overall=23.81, db=0.00, mfg=47.62 ] C5 H5 Cl2 N O4 - 212.958 0.797 23.81 (211.9523, 1302.68)(271.9706, 1372.11)(257.9563, 4893.77) FindByMolecularFeature C5 H5 Cl2 N O4 1
C5 H5 Cl3 N2 O S4 [ C5 H5 Cl3 N2 O S4, overall=23.80, db=0.00, mfg=47.61 ] C5 H5 Cl3 N2 O S4 + 341.8372 0.889 23.8 (364.8277, 3602.43)(701.7038, 2339.68) FindByMolecularFeature C5 H5 Cl3 N2 O S4 1
C5 H5 Cl3 S2 [ C5 H5 Cl3 S2, overall=23.79, db=0.00, mfg=47.58 ] C5 H5 Cl3 S2 + 233.8876 0.894 23.79 (490.769, 4403.25)(234.8945, 26844.65) FindByMolecularFeature C5 H5 Cl3 S2 1
C5 H5 N5 O [ C5 H5 N5 O, overall=23.60, db=0.00, mfg=47.20 ] C5 H5 N5 O - 151.0491 1.383 23.6 (301.0906, 1968.48)(302.1018, 935.96)(303.0795, 1802.71)(150.0424, 1153.78) FindByMolecularFeature C5 H5 N5 O 1
C5 H5 N5 O4 [ C5 H5 N5 O4, overall=23.80, db=0.00, mfg=47.60 ] C5 H5 N5 O4 + 199.0353 1.119 23.8 (200.0415, 2772.77)(217.071, 2336.82) FindByMolecularFeature C5 H5 N5 O4 1
C5 H6 O +3.406 [ C5 H6 O, overall=23.75, db=0.00, mfg=47.50 ] C5 H6 O +3.406 + 82.0416 3.406 23.75 (187.0728, 2720.48)(100.0753, 2815.96) FindByMolecularFeature C5 H6 O 1
C5 H6 O +4.153 [ C5 H6 O, overall=23.81, db=0.00, mfg=47.62 ] C5 H6 O +4.153 + 82.0419 4.153 23.81 (100.0757, 15474.24)(165.0911, 1369.91) FindByMolecularFeature C5 H6 O 1
C5 H8 Cl N2 O2 S2 [ C5 H8 Cl N2 O2 S2, overall=23.79, db=0.00, mfg=47.57 ] C5 H8 Cl N2 O2 S2 - 226.972 0.802 23.79 (225.9644, 674.01)(271.9703, 1972.6) FindByMolecularFeature C5 H8 Cl N2 O2 S2 1
C5 H8 Cl2 N O2 [ C5 H8 Cl2 N O2, overall=23.63, db=0.00, mfg=47.25 ] C5 H8 Cl2 N O2 - 183.9956 6.547 23.63 (182.9885, 6179.82)(228.9917, 835.66) FindByMolecularFeature C5 H8 Cl2 N O2 1
C5 H8 N O [ C5 H8 N O, overall=40.89, db=0.00, mfg=81.79 ] C5 H8 N O + 98.0617 1.238 40.89 (121.0509, 15330.91)(122.0579, 530.61)(123.0556, 468.95)(197.132, 2200.91) FindByMolecularFeature C5 H8 N O 1
C5 H8 N S [ C5 H8 N S, overall=23.40, db=0.00, mfg=46.79 ] C5 H8 N S + 114.0374 1.396 23.4 (137.0266, 37215.99)(229.0858, 2240.04) FindByMolecularFeature C5 H8 N S 1
C5 H9 Cl N8 O [ C5 H9 Cl N8 O, overall=23.81, db=0.00, mfg=47.62 ] C5 H9 Cl N8 O + 232.0591 2.926 23.81 (255.048, 3412.82)(250.0931, 11169.64) FindByMolecularFeature C5 H9 Cl N8 O 1
C5 H9 N2 O [ C5 H9 N2 O, overall=23.67, db=0.00, mfg=47.35 ] C5 H9 N2 O + 113.0719 1.401 23.67 (136.0619, 3616.23)(227.1505, 8806.79) FindByMolecularFeature C5 H9 N2 O 1
C5 O4 [ C5 O4, overall=22.90, db=0.00, mfg=45.79 ] C5 O4 - 123.979 0.825 22.9 (292.9568, 2023.22)(122.9703, 584.45) FindByMolecularFeature C5 O4 1
C50 H45 N10 O3 [ C50 H45 N10 O3, overall=31.71, db=0.00, mfg=63.41 ] C50 H45 N10 O3 + 833.3668 6.415 31.71 (834.3741, 5723.16)(835.3784, 3100.71) FindByMolecularFeature C50 H45 N10 O3 1
C50 H53 N6 O2 S2 [ C50 H53 N6 O2 S2, overall=45.20, db=0.00, mfg=90.41 ] C50 H53 N6 O2 S2 - 833.3667 6.712 45.2 (832.3595, 2564.5)(833.3627, 1353.67)(834.3609, 672.57) FindByMolecularFeature C50 H53 N6 O2 S2 1
C50 H63 Cl O4 [ C50 H63 Cl O4, overall=23.81, db=0.00, mfg=47.62 ] C50 H63 Cl O4 - 762.4407 0.895 23.81 (761.4342, 1444.9)(807.4386, 5164.06) FindByMolecularFeature C50 H63 Cl O4 1
C50 H69 Cl O5 [ C50 H69 Cl O5, overall=46.04, db=0.00, mfg=92.07 ] C50 H69 Cl O5 - 784.4838 6.144 46.04 (783.4765, 5076.99)(784.4802, 2543.76)(785.4766, 2245.23)(786.4774, 597.85) FindByMolecularFeature C50 H69 Cl O5 1
C50 H76 O8 S4 [ C50 H76 O8 S4, overall=39.67, db=0.00, mfg=79.35 ] C50 H76 O8 S4 + 932.443 7.795 39.67 (955.4341, 2632.41)(956.4341, 1840.62)(933.4491, 3622.71)(934.4536, 1895.35)(935.4521, 1491.05) FindByMolecularFeature C50 H76 O8 S4 1
C50 H90 Cl N9 O2 [ C50 H90 Cl N9 O2, overall=33.70, db=0.00, mfg=67.39 ] C50 H90 Cl N9 O2 - 883.6907 0.873 33.7 (882.6834, 2858.41)(883.6823, 1538.92)(884.6851, 1870.91) FindByMolecularFeature C50 H90 Cl N9 O2 1
C50 H91 N3 O [ C50 H91 N3 O, overall=26.99, db=0.00, mfg=53.98 ] C50 H91 N3 O - 749.7127 0.874 26.99 (748.7054, 2954.35)(749.7175, 1816.14) FindByMolecularFeature C50 H91 N3 O 1
C51 H34 N2 [ C51 H34 N2, overall=32.14, db=0.00, mfg=64.27 ] C51 H34 N2 - 674.2668 6.972 32.14 (673.2596, 2575.91)(674.2711, 1568.61)(675.2794, 766.45) FindByMolecularFeature C51 H34 N2 1
C51 H38 N3 [ C51 H38 N3, overall=30.01, db=0.00, mfg=60.01 ] C51 H38 N3 - 692.3066 6.946 30.01 (691.2994, 1326.48)(692.3007, 862.55) FindByMolecularFeature C51 H38 N3 1
C51 H49 N9 [ C51 H49 N9, overall=23.81, db=0.00, mfg=47.62 ] C51 H49 N9 - 787.4127 0.887 23.81 (786.4038, 1862.94)(846.4276, 3110.25) FindByMolecularFeature C51 H49 N9 1
C51 H76 N O9 S [ C51 H76 N O9 S, overall=46.57, db=0.00, mfg=93.15 ] C51 H76 N O9 S + 878.5233 7.796 46.57 (901.5116, 6828.87)(902.5131, 3485.26)(903.5104, 2072.66)(879.5313, 8066.65)(880.5348, 4045.93)(881.5356, 1744.61)(896.5567, 2457.46) FindByMolecularFeature C51 H76 N O9 S 1
C51 H89 N2 O [ C51 H89 N2 O, overall=23.79, db=0.00, mfg=47.58 ] C51 H89 N2 O + 745.6946 0.9 23.79 (768.6818, 3271.53)(763.7315, 2352.02) FindByMolecularFeature C51 H89 N2 O 1
C52 H52 N10 O [ C52 H52 N10 O, overall=30.83, db=0.00, mfg=61.65 ] C52 H52 N10 O - 832.4326 4.444 30.83 (831.4254, 1847.36)(832.4296, 1154.44) FindByMolecularFeature C52 H52 N10 O 1
C52 H75 N3 O3 [ C52 H75 N3 O3, overall=31.14, db=0.00, mfg=62.29 ] C52 H75 N3 O3 + 789.5808 12.73 31.14 (790.5881, 1975.07)(791.5929, 1141.57) FindByMolecularFeature C52 H75 N3 O3 1
C52 H98 N [ C52 H98 N, overall=31.04, db=0.00, mfg=62.08 ] C52 H98 N + 736.7703 6.644 31.04 (737.7775, 4378.94)(738.7787, 1860.06) FindByMolecularFeature C52 H98 N 1
C53 H33 Cl N4 [ C53 H33 Cl N4, overall=29.71, db=0.00, mfg=59.42 ] C53 H33 Cl N4 - 760.2381 6.93 29.71 (759.2309, 1784.47)(760.2347, 960.93)(761.2434, 1015.61) FindByMolecularFeature C53 H33 Cl N4 1
C53 H64 N4 O7 S [ C53 H64 N4 O7 S, overall=43.29, db=0.00, mfg=86.57 ] C53 H64 N4 O7 S + 900.4494 8.353 43.29 (901.4567, 4574.51)(902.4617, 2684.8)(903.4631, 1395.87) FindByMolecularFeature C53 H64 N4 O7 S 1
C53 H79 Cl2 N4 [ C53 H79 Cl2 N4, overall=23.81, db=0.00, mfg=47.62 ] C53 H79 Cl2 N4 + 841.5702 9.077 23.81 (864.561, 2156.74)(859.602, 1645.63) FindByMolecularFeature C53 H79 Cl2 N4 1
C55 H24 N12 [ C55 H24 N12, overall=23.62, db=0.00, mfg=47.23 ] C55 H24 N12 + 852.2257 14.409 23.62 (853.2329, 1813.01)(854.228, 1259.34) FindByMolecularFeature C55 H24 N12 1
C55 H51 N3 O3 S [ C55 H51 N3 O3 S, overall=45.99, db=0.00, mfg=91.98 ] C55 H51 N3 O3 S - 833.3652 6.426 45.99 (832.358, 3998.45)(833.3617, 2533.46)(834.3601, 994.57) FindByMolecularFeature C55 H51 N3 O3 S 1
C55 H70 N10 O5 S [ C55 H70 N10 O5 S, overall=48.96, db=0.00, mfg=97.93 ] C55 H70 N10 O5 S - 982.5252 6.902 48.96 (981.5179, 10902.47)(982.5221, 6706.15)(983.5198, 2652.39)(984.5192, 902.15) FindByMolecularFeature C55 H70 N10 O5 S 1
C55 H72 N18 O [ C55 H72 N18 O, overall=48.20, db=0.00, mfg=96.40 ] C55 H72 N18 O - 1000.6138 9.065 48.2 (999.6065, 6086.97)(1000.6094, 3829.49)(1001.6102, 1276.8) FindByMolecularFeature C55 H72 N18 O 1
C56 H72 N O3 S2 [ C56 H72 N O3 S2, overall=46.97, db=0.00, mfg=93.95 ] C56 H72 N O3 S2 + 870.4954 9.076 46.97 (871.5027, 9997.3)(872.5049, 5870.22)(873.5095, 3116.85)(874.5092, 703.9) FindByMolecularFeature C56 H72 N O3 S2 1
C56 H73 O9 [ C56 H73 O9, overall=26.04, db=0.00, mfg=52.07 ] C56 H73 O9 + 889.5236 6.542 26.04 (890.5308, 2591.04)(891.5416, 1637.59) FindByMolecularFeature C56 H73 O9 1
C57 H60 N9 O4 S2 [ C57 H60 N9 O4 S2, overall=43.07, db=0.00, mfg=86.13 ] C57 H60 N9 O4 S2 - 998.42 8.337 43.07 (997.4127, 2591.75)(998.4171, 1624.32)(999.4169, 889.12) FindByMolecularFeature C57 H60 N9 O4 S2 1
C59 H51 N2 O2 [ C59 H51 N2 O2, overall=22.33, db=0.00, mfg=44.65 ] C59 H51 N2 O2 - 819.394 0.892 22.33 (818.3867, 6213.72)(819.4008, 3545.2) FindByMolecularFeature C59 H51 N2 O2 1
C6 Cl2 [ C6 Cl2, overall=22.38, db=0.00, mfg=44.77 ] C6 Cl2 + 141.9367 0.911 22.38 (164.9262, 4064.64)(142.9436, 2129.48) FindByMolecularFeature C6 Cl2 1
C6 Cl2 N O S5 [ C6 Cl2 N O S5, overall=23.02, db=0.00, mfg=46.04 ] C6 Cl2 N O S5 + 331.7958 0.896 23.02 (354.786, 4494.22)(686.5775, 4131.25) FindByMolecularFeature C6 Cl2 N O S5 1
C6 Cl2 N S4 [ C6 Cl2 N S4, overall=21.47, db=0.00, mfg=42.94 ] C6 Cl2 N S4 - 283.8299 0.884 21.47 (282.8226, 6241.23)(328.8285, 1352.16) FindByMolecularFeature C6 Cl2 N S4 1
C6 Cl2 O8 S3 [ C6 Cl2 O8 S3, overall=23.80, db=0.00, mfg=47.60 ] C6 Cl2 O8 S3 + 365.8166 0.895 23.8 (348.8139, 11310.96)(366.8206, 2561.21) FindByMolecularFeature C6 Cl2 O8 S3 1
C6 H Cl N4 O4 [ C6 H Cl N4 O4, overall=23.76, db=0.00, mfg=47.53 ] C6 H Cl N4 O4 - 227.9685 0.69 23.76 (226.9615, 1243.91)(272.9666, 2635.09) FindByMolecularFeature C6 H Cl N4 O4 1
C6 H Cl2 N4 S5 [ C6 H Cl2 N4 S5, overall=23.81, db=0.00, mfg=47.62 ] C6 H Cl2 N4 S5 + 358.8177 0.89 23.81 (376.8504, 1531.06)(718.6436, 4639.91) FindByMolecularFeature C6 H Cl2 N4 S5 1
C6 H Cl3 N S5 [ C6 H Cl3 N S5, overall=18.15, db=0.00, mfg=36.30 ] C6 H Cl3 N S5 - 351.7812 0.887 18.15 (748.5647, 2019.39)(350.7726, 2336.04) FindByMolecularFeature C6 H Cl3 N S5 1
C6 H Cl3 N2 O4 S5 [ C6 H Cl3 N2 O4 S5, overall=23.01, db=0.00, mfg=46.03 ] C6 H Cl3 N2 O4 S5 + 429.7609 0.892 23.01 (452.7506, 16947.91)(882.5053, 3394.84) FindByMolecularFeature C6 H Cl3 N2 O4 S5 1
C6 H Cl3 N6 O2 S [ C6 H Cl3 N6 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C6 H Cl3 N6 O2 S - 325.8963 0.873 23.81 (710.8033, 2046.26)(324.8897, 2846.35) FindByMolecularFeature C6 H Cl3 N6 O2 S 1
C6 H Cl3 S5 [ C6 H Cl3 S5, overall=23.81, db=0.00, mfg=47.62 ] C6 H Cl3 S5 + 337.7772 0.902 23.81 (338.7857, 6447.47)(676.5568, 4618.57) FindByMolecularFeature C6 H Cl3 S5 1
C6 H N2 S [ C6 H N2 S, overall=39.94, db=0.00, mfg=79.89 ] C6 H N2 S + 132.9859 0.84 39.94 (155.9751, 24736.46)(156.978, 1930.63)(284.0084, 3718.84) FindByMolecularFeature C6 H N2 S 1
C6 H10 N S [ C6 H10 N S, overall=20.03, db=0.00, mfg=40.05 ] C6 H10 N S + 128.0552 3.137 20.03 (151.0438, 1463.71)(279.0995, 1677.25)(274.1459, 1467.12) FindByMolecularFeature C6 H10 N S 1
C6 H10 N7 O [ C6 H10 N7 O, overall=42.92, db=0.00, mfg=85.85 ] C6 H10 N7 O + 196.0943 0.887 42.92 (219.0835, 109528.29)(220.0857, 8031.49)(197.1016, 65782.05) FindByMolecularFeature C6 H10 N7 O 1
C6 H11 N2 O2 [ C6 H11 N2 O2, overall=23.49, db=0.00, mfg=46.98 ] C6 H11 N2 O2 + 143.0834 3.855 23.49 (161.1176, 3104.12)(287.1718, 1421.22) FindByMolecularFeature C6 H11 N2 O2 1
C6 H11 N2 O2 +4.212 [ C6 H11 N2 O2, overall=21.92, db=0.00, mfg=43.83 ] C6 H11 N2 O2 +4.212 + 143.0841 4.212 21.92 (309.1544, 2029.26)(161.1185, 3984.29) FindByMolecularFeature C6 H11 N2 O2 1
C6 H12 Cl2 N3 [ C6 H12 Cl2 N3, overall=23.80, db=0.00, mfg=47.61 ] C6 H12 Cl2 N3 - 196.0418 1.392 23.8 (195.0336, 2610.8)(255.0581, 867.6) FindByMolecularFeature C6 H12 Cl2 N3 1
C6 H12 N2 S [ C6 H12 N2 S, overall=33.79, db=0.00, mfg=67.57 ] C6 H12 N2 S + 144.0718 3.832 33.79 (167.0611, 26376.8)(168.0639, 4403.33)(145.079, 1907.63) FindByMolecularFeature C6 H12 N2 S 1
C6 H13 Cl N8 O2 [ C6 H13 Cl N8 O2, overall=23.78, db=0.00, mfg=47.57 ] C6 H13 Cl N8 O2 + 264.0846 1.328 23.78 (287.0741, 1705.57)(282.1182, 1673.28) FindByMolecularFeature C6 H13 Cl N8 O2 1
C6 H13 Cl3 N2 O S [ C6 H13 Cl3 N2 O S, overall=23.81, db=0.00, mfg=47.61 ] C6 H13 Cl3 N2 O S - 265.9802 5.604 23.81 (264.9741, 876.2)(310.9779, 2347.58) FindByMolecularFeature C6 H13 Cl3 N2 O S 1
C6 H13 Cl3 N2 O2 S3 [ C6 H13 Cl3 N2 O2 S3, overall=23.81, db=0.00, mfg=47.62 ] C6 H13 Cl3 N2 O2 S3 + 345.9197 0.887 23.81 (368.9097, 16496.16)(714.8217, 4567.09) FindByMolecularFeature C6 H13 Cl3 N2 O2 S3 1
C6 H13 N2 O [ C6 H13 N2 O, overall=31.70, db=0.00, mfg=63.41 ] C6 H13 N2 O + 129.105 1.437 31.7 (130.1102, 1568.72)(147.1389, 38201.18)(148.1418, 2263.75) FindByMolecularFeature C6 H13 N2 O 1
C6 H13 N2 O3 S [ C6 H13 N2 O3 S, overall=23.79, db=0.00, mfg=47.58 ] C6 H13 N2 O3 S + 193.0662 0.998 23.79 (216.054, 2801.11)(211.102, 1477.76) FindByMolecularFeature C6 H13 N2 O3 S 1
C6 H14 O2 S [ C6 H14 O2 S, overall=23.79, db=0.00, mfg=47.59 ] C6 H14 O2 S + 150.0711 1.665 23.79 (173.0596, 2654.34)(168.1052, 6418.15) FindByMolecularFeature C6 H14 O2 S 1
C6 H14 O4 +3.357 [ C6 H14 O4, overall=23.81, db=0.00, mfg=47.61 ] C6 H14 O4 +3.357 + 150.0894 3.357 23.81 (151.0967, 11996.42)(168.123, 2991.45) FindByMolecularFeature C6 H14 O4 1
C6 H15 N O3 S [ C6 H15 N O3 S, overall=23.70, db=0.00, mfg=47.40 ] C6 H15 N O3 S + 181.0769 3.632 23.7 (204.0667, 6950.22)(199.1089, 3119.05) FindByMolecularFeature C6 H15 N O3 S 1
C6 H15 N3 O [ C6 H15 N3 O, overall=27.82, db=0.00, mfg=55.63 ] C6 H15 N3 O + 145.1188 1.401 27.82 (146.1261, 1663369.5)(147.1218, 126490.07)(148.1246, 11896.81) FindByMolecularFeature C6 H15 N3 O 1
C6 H15 N3 O2 [ C6 H15 N3 O2, overall=17.72, db=0.00, mfg=35.43 ] C6 H15 N3 O2 + 161.1139 1.397 17.72 (184.104, 3902.6)(345.2146, 3059.72) FindByMolecularFeature C6 H15 N3 O2 1
C6 H16 N2 O4 [ C6 H16 N2 O4, overall=22.52, db=0.00, mfg=45.05 ] C6 H16 N2 O4 + 180.1091 13.74 22.52 (383.2065, 2327.91)(198.1441, 2255.03)(378.2507, 2837.22) FindByMolecularFeature C6 H16 N2 O4 1
C6 H17 N7 O3 S [ C6 H17 N7 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C6 H17 N7 O3 S + 267.1114 1.338 23.81 (268.1184, 2340.68)(285.1452, 16341.49) FindByMolecularFeature C6 H17 N7 O3 S 1
C6 H18 Cl N8 [ C6 H18 Cl N8, overall=23.80, db=0.00, mfg=47.60 ] C6 H18 Cl N8 + 237.1317 4.53 23.8 (238.1415, 1719.0)(255.1646, 2731.6) FindByMolecularFeature C6 H18 Cl N8 1
C6 H18 N6 O4 [ C6 H18 N6 O4, overall=23.77, db=0.00, mfg=47.55 ] C6 H18 N6 O4 + 238.1356 4.303 23.77 (261.1242, 4726.1)(262.1305, 1639.42)(239.1461, 2817.11) FindByMolecularFeature C6 H18 N6 O4 1
C6 H3 Cl N2 O6 S4 [ C6 H3 Cl N2 O6 S4, overall=23.81, db=0.00, mfg=47.62 ] C6 H3 Cl N2 O6 S4 + 361.8557 0.888 23.81 (384.844, 1926.83)(362.8635, 3194.85) FindByMolecularFeature C6 H3 Cl N2 O6 S4 1
C6 H3 Cl2 N O8 [ C6 H3 Cl2 N O8, overall=44.65, db=0.00, mfg=89.29 ] C6 H3 Cl2 N O8 - 286.9237 1.679 44.65 (285.9164, 4365.4)(286.9191, 584.64)(287.9132, 2647.81) FindByMolecularFeature C6 H3 Cl2 N O8 1
C6 H4 Cl2 N O3 S3 [ C6 H4 Cl2 N O3 S3, overall=23.78, db=0.00, mfg=47.55 ] C6 H4 Cl2 N O3 S3 - 303.8726 0.878 23.78 (606.739, 12764.38)(302.8641, 3553.16) FindByMolecularFeature C6 H4 Cl2 N O3 S3 1
C6 H4 Cl2 N O7 [ C6 H4 Cl2 N O7, overall=23.81, db=0.00, mfg=47.62 ] C6 H4 Cl2 N O7 - 271.9361 0.807 23.81 (270.9292, 3040.19)(316.933, 944.68) FindByMolecularFeature C6 H4 Cl2 N O7 1
C6 H4 N O3 S3 [ C6 H4 N O3 S3, overall=23.72, db=0.00, mfg=47.43 ] C6 H4 N O3 S3 + 233.934 0.917 23.72 (234.9424, 1891.55)(485.8982, 1706.8) FindByMolecularFeature C6 H4 N O3 S3 1
C6 H4 N O8 S [ C6 H4 N O8 S, overall=29.02, db=0.00, mfg=58.04 ] C6 H4 N O8 S - 249.9676 0.907 29.02 (248.9603, 6684.39)(249.9546, 900.35) FindByMolecularFeature C6 H4 N O8 S 1
C6 H4 N2 O2 [ C6 H4 N2 O2, overall=32.14, db=0.00, mfg=64.28 ] C6 H4 N2 O2 + 136.0291 2.681 32.14 (137.0364, 12953.64)(138.0411, 1011.16) FindByMolecularFeature C6 H4 N2 O2 1
C6 H4 O S [ C6 H4 O S, overall=39.82, db=0.00, mfg=79.63 ] C6 H4 O S + 123.9984 1.396 39.82 (125.0057, 37304.33)(126.0085, 2820.99) FindByMolecularFeature C6 H4 O S 1
C6 H5 Cl3 N O2 S5 [ C6 H5 Cl3 N O2 S5, overall=23.73, db=0.00, mfg=47.47 ] C6 H5 Cl3 N O2 S5 - 387.796 0.887 23.73 (774.5812, 2500.6)(386.7919, 1131.83) FindByMolecularFeature C6 H5 Cl3 N O2 S5 1
C6 H5 Cl3 O6 [ C6 H5 Cl3 O6, overall=23.81, db=0.00, mfg=47.61 ] C6 H5 Cl3 O6 + 277.9171 0.879 23.81 (300.9065, 17106.21)(578.8248, 4561.1)(278.9224, 3408.1) FindByMolecularFeature C6 H5 Cl3 O6 1
C6 H6 Cl2 N2 O2 S3 [ C6 H6 Cl2 N2 O2 S3, overall=23.80, db=0.00, mfg=47.60 ] C6 H6 Cl2 N2 O2 S3 + 303.8975 0.888 23.8 (326.886, 3383.77)(304.9054, 2512.26) FindByMolecularFeature C6 H6 Cl2 N2 O2 S3 1
C6 H7 Cl3 S -0.728 [ C6 H7 Cl3 S, overall=23.81, db=0.00, mfg=47.62 ] C6 H7 Cl3 S -0.728 - 215.9334 0.728 23.81 (214.9262, 1588.33)(260.9316, 4302.32) FindByMolecularFeature C6 H7 Cl3 S 1
C6 H7 N2 +1.633 [ C6 H7 N2, overall=23.80, db=0.00, mfg=47.60 ] C6 H7 N2 +1.633 + 107.0607 1.633 23.8 (130.0502, 7545.78)(232.1544, 5033.06) FindByMolecularFeature C6 H7 N2 1
C6 H7 N3 [ C6 H7 N3, overall=23.37, db=0.00, mfg=46.75 ] C6 H7 N3 + 121.0639 1.394 23.37 (139.0982, 4740.78)(243.134, 4073.74) FindByMolecularFeature C6 H7 N3 1
C6 H7 N3 S [ C6 H7 N3 S, overall=30.29, db=0.00, mfg=60.58 ] C6 H7 N3 S - 153.0363 1.433 30.29 (152.0291, 2674.39)(153.0304, 586.57) FindByMolecularFeature C6 H7 N3 S 1
C6 H8 Cl N2 O3 S2 [ C6 H8 Cl N2 O3 S2, overall=23.79, db=0.00, mfg=47.58 ] C6 H8 Cl N2 O3 S2 - 254.9675 0.8 23.79 (253.9605, 2235.74)(299.9648, 902.13) FindByMolecularFeature C6 H8 Cl N2 O3 S2 1
C6 N O3 S2 [ C6 N O3 S2, overall=36.01, db=0.00, mfg=72.02 ] C6 N O3 S2 + 197.9334 0.838 36.01 (198.9407, 15980.14)(199.9418, 2588.21)(200.9386, 2518.78)(215.9668, 1597.04) FindByMolecularFeature C6 N O3 S2 1
C-6 NBD Ceramide +6.463 C-6 NBD Ceramide [ C30 H49 N5 O6, overall=59.93, db=59.93, CAS ID=86701-10-2, METLIN ID=63013 ] 86701-10-2 C-6 NBD Ceramide +6.463 + 597.3476 6.463 59.93 (598.3549, 12287.98)(599.3572, 3040.69) FindByMolecularFeature C30 H49 N5 O6 1
C60 H68 N5 O2 S [ C60 H68 N5 O2 S, overall=20.00, db=0.00, mfg=40.00 ] C60 H68 N5 O2 S - 922.5078 7.778 20 (921.5006, 2194.52)(922.519, 1435.88)(923.5244, 770.52) FindByMolecularFeature C60 H68 N5 O2 S 1
C7 Cl2 N2 O5 S3 [ C7 Cl2 N2 O5 S3, overall=23.79, db=0.00, mfg=47.58 ] C7 Cl2 N2 O5 S3 + 357.8321 0.887 23.79 (358.8418, 7087.25)(716.6673, 9153.21)(717.6552, 2817.83)(718.6566, 6698.11) FindByMolecularFeature C7 Cl2 N2 O5 S3 1
C7 Cl2 S4 [ C7 Cl2 S4, overall=22.97, db=0.00, mfg=45.94 ] C7 Cl2 S4 + 281.827 0.893 22.97 (586.6422, 2806.22)(282.8344, 9788.94) FindByMolecularFeature C7 Cl2 S4 1
C7 H Cl3 N3 S5 [ C7 H Cl3 N3 S5, overall=23.76, db=0.00, mfg=47.52 ] C7 H Cl3 N3 S5 + 391.7883 0.892 23.76 (392.796, 31029.79)(784.5749, 3689.09) FindByMolecularFeature C7 H Cl3 N3 S5 1
C7 H10 N O2 [ C7 H10 N O2, overall=19.37, db=0.00, mfg=38.74 ] C7 H10 N O2 + 140.0726 1.408 19.37 (163.0623, 6237.06)(298.1778, 4136.48) FindByMolecularFeature C7 H10 N O2 1
C7 H10 N O5 [ C7 H10 N O5, overall=23.73, db=0.00, mfg=47.47 ] C7 H10 N O5 - 188.0545 1.387 23.73 (435.1259, 2064.49)(187.0466, 3691.61)(188.0573, 842.68)(189.041, 910.62) FindByMolecularFeature C7 H10 N O5 1
C7 H10 N2 O4 S [ C7 H10 N2 O4 S, overall=47.60, db=0.00, mfg=95.20 ] C7 H10 N2 O4 S - 218.036 1.393 47.6 (217.0322, 1885.85)(277.0496, 27321.18)(278.0531, 3161.44)(279.0521, 1759.46) FindByMolecularFeature C7 H10 N2 O4 S 1
C7 H10 N4 [ C7 H10 N4, overall=23.81, db=0.00, mfg=47.61 ] C7 H10 N4 + 150.0901 2.85 23.81 (173.0798, 7531.84)(151.0967, 4940.06) FindByMolecularFeature C7 H10 N4 1
C7 H10 N4 +1.263 [ C7 H10 N4, overall=23.76, db=0.00, mfg=47.52 ] C7 H10 N4 +1.263 + 150.0903 1.263 23.76 (133.0857, 1899.69)(173.0799, 5980.16)(151.0971, 2134.74) FindByMolecularFeature C7 H10 N4 1
C7 H11 N2 S [ C7 H11 N2 S, overall=23.72, db=0.00, mfg=47.44 ] C7 H11 N2 S + 155.0649 3.475 23.72 (178.0537, 2939.12)(156.0727, 2139.28) FindByMolecularFeature C7 H11 N2 S 1
C7 H12 N O2 [ C7 H12 N O2, overall=23.72, db=0.00, mfg=47.43 ] C7 H12 N O2 + 142.0864 1.209 23.72 (165.0753, 1721.03)(302.2072, 2005.6) FindByMolecularFeature C7 H12 N O2 1
C7 H12 N5 O2 [ C7 H12 N5 O2, overall=23.26, db=0.00, mfg=46.52 ] C7 H12 N5 O2 + 198.0986 4.316 23.26 (221.0878, 1598.03)(199.1059, 3008.61) FindByMolecularFeature C7 H12 N5 O2 1
C7 H12 N5 O4 [ C7 H12 N5 O4, overall=23.81, db=0.00, mfg=47.62 ] C7 H12 N5 O4 - 230.0876 1.385 23.81 (459.1706, 1801.94)(229.0794, 1897.67) FindByMolecularFeature C7 H12 N5 O4 1
C7 H13 N3 O2 +1.356 [ C7 H13 N3 O2, overall=23.48, db=0.00, mfg=46.97 ] C7 H13 N3 O2 +1.356 + 171.101 1.356 23.48 (365.1903, 2178.64)(172.1085, 4025.03) FindByMolecularFeature C7 H13 N3 O2 1
C7 H14 Cl N2 O3 S [ C7 H14 Cl N2 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C7 H14 Cl N2 O3 S + 241.0414 4.348 23.81 (264.0306, 1982.88)(242.0487, 4437.57) FindByMolecularFeature C7 H14 Cl N2 O3 S 1
C7 H14 N2 S [ C7 H14 N2 S, overall=22.95, db=0.00, mfg=45.90 ] C7 H14 N2 S + 158.0885 3.836 22.95 (181.0778, 2114.35)(159.0956, 1661.03) FindByMolecularFeature C7 H14 N2 S 1
C7 H14 N6 O3 S [ C7 H14 N6 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C7 H14 N6 O3 S + 262.0851 4.518 23.81 (285.074, 1850.9)(263.0927, 2021.93) FindByMolecularFeature C7 H14 N6 O3 S 1
C7 H15 Cl N2 [ C7 H15 Cl N2, overall=23.75, db=0.00, mfg=47.50 ] C7 H15 Cl N2 + 162.0935 1.706 23.75 (185.0853, 1790.04)(163.0998, 3386.45) FindByMolecularFeature C7 H15 Cl N2 1
C7 H15 Cl N7 O2 [ C7 H15 Cl N7 O2, overall=23.79, db=0.00, mfg=47.58 ] C7 H15 Cl N7 O2 + 264.0964 1.399 23.79 (287.0867, 2020.52)(282.1298, 3413.95) FindByMolecularFeature C7 H15 Cl N7 O2 1
C7 H15 N6 O2 [ C7 H15 N6 O2, overall=21.91, db=0.00, mfg=43.82 ] C7 H15 N6 O2 + 215.1244 1.633 21.91 (238.1127, 2086.17)(216.132, 6184.66) FindByMolecularFeature C7 H15 N6 O2 1
C7 H15 N7 O2 [ C7 H15 N7 O2, overall=23.79, db=0.00, mfg=47.57 ] C7 H15 N7 O2 + 229.131 3.013 23.79 (252.1209, 4029.11)(230.1361, 3818.8) FindByMolecularFeature C7 H15 N7 O2 1
C7 H16 Cl N4 O3 [ C7 H16 Cl N4 O3, overall=23.81, db=0.00, mfg=47.62 ] C7 H16 Cl N4 O3 + 239.0914 0.925 23.81 (240.1002, 2185.03)(257.1249, 6583.63) FindByMolecularFeature C7 H16 Cl N4 O3 1
C7 H16 N2 +1.014 [ C7 H16 N2, overall=38.39, db=0.00, mfg=76.77 ] C7 H16 N2 +1.014 + 128.1315 1.014 38.39 (129.1392, 1742.61)(146.1653, 15791.45)(147.1685, 2395.63) FindByMolecularFeature C7 H16 N2 1
C7 H16 N6 O S2 [ C7 H16 N6 O S2, overall=23.80, db=0.00, mfg=47.61 ] C7 H16 N6 O S2 - 264.0834 1.62 23.8 (263.0771, 1642.66)(323.0965, 1751.86) FindByMolecularFeature C7 H16 N6 O S2 1
C7 H16 O3 S [ C7 H16 O3 S, overall=20.74, db=0.00, mfg=41.49 ] C7 H16 O3 S + 180.083 1.4 20.74 (198.117, 4561.78)(361.1728, 2664.98) FindByMolecularFeature C7 H16 O3 S 1
C7 H16 S [ C7 H16 S, overall=29.07, db=0.00, mfg=58.14 ] C7 H16 S + 132.098 2.231 29.07 (133.1053, 17872.54)(134.1156, 1859.2) FindByMolecularFeature C7 H16 S 1
C7 H17 N O3 S2 [ C7 H17 N O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H17 N O3 S2 + 227.0637 3.774 23.81 (228.0708, 4258.71)(245.0988, 1254.11) FindByMolecularFeature C7 H17 N O3 S2 1
C7 H18 Cl N6 S [ C7 H18 Cl N6 S, overall=23.81, db=0.00, mfg=47.61 ] C7 H18 Cl N6 S + 253.0997 3.072 23.81 (254.1065, 4511.5)(255.1012, 1576.91)(271.134, 2133.16) FindByMolecularFeature C7 H18 Cl N6 S 1
C7 H2 Cl N O3 [ C7 H2 Cl N O3, overall=46.53, db=0.00, mfg=93.06 ] C7 H2 Cl N O3 - 182.9732 0.909 46.53 (181.9659, 18188.71)(182.9682, 905.82)(183.963, 5583.78) FindByMolecularFeature C7 H2 Cl N O3 1
C7 H2 Cl2 N3 O3 S [ C7 H2 Cl2 N3 O3 S, overall=44.84, db=0.00, mfg=89.69 ] C7 H2 Cl2 N3 O3 S - 277.9197 4.637 44.84 (276.9124, 5966.53)(277.9159, 828.57)(278.9092, 4088.56) FindByMolecularFeature C7 H2 Cl2 N3 O3 S 1
C7 H2 Cl3 S3 [ C7 H2 Cl3 S3, overall=23.80, db=0.00, mfg=47.61 ] C7 H2 Cl3 S3 + 286.8392 0.895 23.8 (596.6704, 4259.53)(304.8723, 6318.83) FindByMolecularFeature C7 H2 Cl3 S3 1
C7 H2 N3 O3 S -1.6 [ C7 H2 N3 O3 S, overall=23.21, db=0.00, mfg=46.43 ] C7 H2 N3 O3 S -1.6 - 207.9798 1.6 23.21 (206.9725, 3263.24)(207.977, 774.18) FindByMolecularFeature C7 H2 N3 O3 S 1
C7 H22 Cl N6 O2 +0.938 [ C7 H22 Cl N6 O2, overall=23.81, db=0.00, mfg=47.62 ] C7 H22 Cl N6 O2 +0.938 + 257.1491 0.938 23.81 (280.1385, 2588.7)(258.156, 1068.61) FindByMolecularFeature C7 H22 Cl N6 O2 1
C7 H22 N6 O4 S [ C7 H22 N6 O4 S, overall=23.81, db=0.00, mfg=47.61 ] C7 H22 N6 O4 S + 286.1423 4.056 23.81 (309.1315, 7095.28)(287.1499, 2415.06) FindByMolecularFeature C7 H22 N6 O4 S 1
C7 H3 Cl O11 S [ C7 H3 Cl O11 S, overall=46.63, db=0.00, mfg=93.26 ] C7 H3 Cl O11 S + 329.9082 0.886 46.63 (352.8973, 53638.78)(353.9009, 2952.23)(354.895, 17325.14)(682.8091, 3193.07) FindByMolecularFeature C7 H3 Cl O11 S 1
C7 H3 Cl3 O8 S5 [ C7 H3 Cl3 O8 S5, overall=23.69, db=0.00, mfg=47.39 ] C7 H3 Cl3 O8 S5 - 479.7528 0.884 23.69 (478.7421, 2098.02)(460.7356, 10081.07) FindByMolecularFeature C7 H3 Cl3 O8 S5 1
C7 H4 O2 S [ C7 H4 O2 S, overall=23.75, db=0.00, mfg=47.51 ] C7 H4 O2 S - 151.9903 0.818 23.75 (150.9829, 9673.58)(211.0069, 589.85) FindByMolecularFeature C7 H4 O2 S 1
C7 H5 Cl3 N O3 S4 [ C7 H5 Cl3 N O3 S4, overall=23.76, db=0.00, mfg=47.52 ] C7 H5 Cl3 N O3 S4 + 383.8216 0.89 23.76 (406.8112, 14947.44)(790.6267, 4116.66) FindByMolecularFeature C7 H5 Cl3 N O3 S4 1
C7 H5 Cl3 O5 S5 [ C7 H5 Cl3 O5 S5, overall=23.80, db=0.00, mfg=47.60 ] C7 H5 Cl3 O5 S5 - 433.7819 0.882 23.8 (912.5593, 1934.79)(432.7753, 2113.81) FindByMolecularFeature C7 H5 Cl3 O5 S5 1
C7 H5 N O3 S2 [ C7 H5 N O3 S2, overall=30.24, db=0.00, mfg=60.47 ] C7 H5 N O3 S2 - 214.9711 4.764 30.24 (213.9638, 2872.27)(214.9658, 630.45) FindByMolecularFeature C7 H5 N O3 S2 1
C7 H5 O S2 [ C7 H5 O S2, overall=39.89, db=0.00, mfg=79.79 ] C7 H5 O S2 + 168.9789 0.918 39.89 (169.9862, 55425.21)(170.9813, 2437.68)(171.9824, 2818.46) FindByMolecularFeature C7 H5 O S2 1
C7 H7 N [ C7 H7 N, overall=23.76, db=0.00, mfg=47.52 ] C7 H7 N + 105.0584 1.395 23.76 (233.108, 1630.17)(123.0918, 4282.36) FindByMolecularFeature C7 H7 N 1
C7 H8 Cl2 N2 S5 [ C7 H8 Cl2 N2 S5, overall=23.80, db=0.00, mfg=47.59 ] C7 H8 Cl2 N2 S5 + 349.8686 0.891 23.8 (372.8582, 7622.98)(717.7673, 1943.53) FindByMolecularFeature C7 H8 Cl2 N2 S5 1
C7 H9 Cl3 O2 S [ C7 H9 Cl3 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C7 H9 Cl3 O2 S - 261.9389 1.447 23.81 (260.9316, 3272.37)(306.9371, 23437.0) FindByMolecularFeature C7 H9 Cl3 O2 S 1
C7 O S5 [ C7 O S5, overall=23.77, db=0.00, mfg=47.54 ] C7 O S5 + 259.8525 0.895 23.77 (282.8405, 12811.62)(260.8624, 6062.19) FindByMolecularFeature C7 O S5 1
C7 O5 S [ C7 O5 S, overall=31.56, db=0.00, mfg=63.11 ] C7 O5 S + 195.9477 0.916 31.56 (196.9549, 13166.1)(197.9546, 1672.66) FindByMolecularFeature C7 O5 S 1
C75 C75 [ C14 H22 O4, overall=41.36, db=41.36, CAS ID=191282-48-1, METLIN ID=44901 ] 191282-48-1 C75 + 254.1512 7.476 41.36 (255.1578, 1810.82)(272.1867, 1371.03) FindByMolecularFeature C14 H22 O4 1
C8 H Cl N O7 S5 [ C8 H Cl N O7 S5, overall=27.28, db=0.00, mfg=54.57 ] C8 H Cl N O7 S5 - 417.8077 0.885 27.28 (416.8004, 10984.9)(417.7935, 1718.34)(418.7955, 3333.64) FindByMolecularFeature C8 H Cl N O7 S5 1
C8 H Cl3 O5 S4 [ C8 H Cl3 O5 S4, overall=23.76, db=0.00, mfg=47.52 ] C8 H Cl3 O5 S4 - 409.7752 0.882 23.76 (818.5475, 1403.13)(408.767, 3005.31) FindByMolecularFeature C8 H Cl3 O5 S4 1
C8 H11 N O S [ C8 H11 N O S, overall=29.53, db=0.00, mfg=59.06 ] C8 H11 N O S + 169.0569 1.518 29.53 (170.0642, 6310.1)(171.0664, 1501.04) FindByMolecularFeature C8 H11 N O S 1
C8 H11 N O3 S [ C8 H11 N O3 S, overall=37.34, db=0.00, mfg=74.67 ] C8 H11 N O3 S + 201.0467 3.277 37.34 (202.054, 16997.68)(203.0566, 2012.53) FindByMolecularFeature C8 H11 N O3 S 1
C8 H12 N10 O2 [ C8 H12 N10 O2, overall=36.58, db=0.00, mfg=73.15 ] C8 H12 N10 O2 - 280.114 3.418 36.58 (279.1067, 5825.56)(280.1124, 987.61) FindByMolecularFeature C8 H12 N10 O2 1
C8 H12 O2 [ C8 H12 O2, overall=20.97, db=0.00, mfg=41.94 ] C8 H12 O2 + 140.0866 8.422 20.97 (163.0759, 16603.91)(164.0799, 2460.04)(141.092, 1544.9) FindByMolecularFeature C8 H12 O2 1
C8 H13 N S [ C8 H13 N S, overall=22.26, db=0.00, mfg=44.51 ] C8 H13 N S + 155.076 1.62 22.26 (156.0834, 3904.76)(311.1579, 1928.57) FindByMolecularFeature C8 H13 N S 1
C8 H13 N5 [ C8 H13 N5, overall=23.62, db=0.00, mfg=47.23 ] C8 H13 N5 + 179.1155 0.952 23.62 (202.1066, 1295.18)(180.1224, 3846.6) FindByMolecularFeature C8 H13 N5 1
C8 H14 Cl N2 O9 [ C8 H14 Cl N2 O9, overall=23.81, db=0.00, mfg=47.62 ] C8 H14 Cl N2 O9 - 317.0388 0.96 23.81 (316.0315, 2416.19)(362.0373, 696.72) FindByMolecularFeature C8 H14 Cl N2 O9 1
C8 H14 Cl N3 [ C8 H14 Cl N3, overall=23.49, db=0.00, mfg=46.99 ] C8 H14 Cl N3 - 187.0887 3.258 23.49 (373.1723, 1053.67)(186.0807, 2245.95) FindByMolecularFeature C8 H14 Cl N3 1
C8 H15 N S [ C8 H15 N S, overall=23.30, db=0.00, mfg=46.61 ] C8 H15 N S + 157.0923 6.302 23.3 (180.0813, 4062.26)(315.1933, 1568.65) FindByMolecularFeature C8 H15 N S 1
C8 H15 N2 O S [ C8 H15 N2 O S, overall=23.37, db=0.00, mfg=46.75 ] C8 H15 N2 O S + 187.0911 1.067 23.37 (210.0807, 1939.54)(188.0982, 5246.43) FindByMolecularFeature C8 H15 N2 O S 1
C8 H15 N2 S [ C8 H15 N2 S, overall=27.03, db=0.00, mfg=54.06 ] C8 H15 N2 S + 171.0965 1.398 27.03 (172.1038, 9033.21)(173.0994, 1994.65) FindByMolecularFeature C8 H15 N2 S 1
C8 H15 O5 [ C8 H15 O5, overall=23.77, db=0.00, mfg=47.54 ] C8 H15 O5 + 191.0916 1.009 23.77 (214.0813, 1900.03)(209.1249, 2123.22) FindByMolecularFeature C8 H15 O5 1
C8 H16 Cl N2 O3 S [ C8 H16 Cl N2 O3 S, overall=23.80, db=0.00, mfg=47.60 ] C8 H16 Cl N2 O3 S + 255.0572 4.845 23.8 (278.0463, 2402.75)(256.0646, 5029.07) FindByMolecularFeature C8 H16 Cl N2 O3 S 1
C8 H16 N2 O [ C8 H16 N2 O, overall=23.55, db=0.00, mfg=47.10 ] C8 H16 N2 O + 156.1283 1.395 23.55 (179.1183, 3113.27)(174.1604, 2940.8) FindByMolecularFeature C8 H16 N2 O 1
C8 H17 Cl N8 O2 [ C8 H17 Cl N8 O2, overall=23.81, db=0.00, mfg=47.62 ] C8 H17 Cl N8 O2 + 292.1167 4.111 23.81 (315.1055, 3524.29)(310.1511, 2411.68) FindByMolecularFeature C8 H17 Cl N8 O2 1
C8 H17 Cl N8 O3 [ C8 H17 Cl N8 O3, overall=23.81, db=0.00, mfg=47.62 ] C8 H17 Cl N8 O3 + 308.1107 1.72 23.81 (331.1004, 2022.32)(326.144, 1718.56) FindByMolecularFeature C8 H17 Cl N8 O3 1
C8 H17 N O3 +5.103 [ C8 H17 N O3, overall=23.72, db=0.00, mfg=47.45 ] C8 H17 N O3 +5.103 + 175.1238 5.103 23.72 (198.1134, 5693.39)(176.1283, 1663.13) FindByMolecularFeature C8 H17 N O3 1
C8 H17 N4 O3 [ C8 H17 N4 O3, overall=23.75, db=0.00, mfg=47.50 ] C8 H17 N4 O3 + 217.1317 1.037 23.75 (218.1375, 1092.57)(235.1664, 3225.17) FindByMolecularFeature C8 H17 N4 O3 1
C8 H18 Cl N4 [ C8 H18 Cl N4, overall=23.40, db=0.00, mfg=46.81 ] C8 H18 Cl N4 + 205.1214 4.843 23.4 (433.2338, 1736.58)(223.1546, 2760.26) FindByMolecularFeature C8 H18 Cl N4 1
C8 H18 Cl N8 O [ C8 H18 Cl N8 O, overall=28.62, db=0.00, mfg=57.24 ] C8 H18 Cl N8 O + 277.1327 4.212 28.62 (278.14, 3392.35)(279.1347, 870.82)(280.1283, 1760.92) FindByMolecularFeature C8 H18 Cl N8 O 1
C8 H18 Cl2 N3 O4 [ C8 H18 Cl2 N3 O4, overall=23.81, db=0.00, mfg=47.61 ] C8 H18 Cl2 N3 O4 - 290.0677 1.622 23.81 (289.0602, 741.07)(271.0499, 2521.77) FindByMolecularFeature C8 H18 Cl2 N3 O4 1
C8 H18 N2 O3 [ C8 H18 N2 O3, overall=23.81, db=0.00, mfg=47.62 ] C8 H18 N2 O3 + 190.132 0.945 23.81 (213.122, 2219.04)(191.139, 4603.47) FindByMolecularFeature C8 H18 N2 O3 1
C8 H18 N4 S [ C8 H18 N4 S, overall=22.89, db=0.00, mfg=45.77 ] C8 H18 N4 S + 202.1245 5.029 22.89 (203.1317, 1741.41)(220.1584, 1623.69) FindByMolecularFeature C8 H18 N4 S 1
C8 H18 O6 S [ C8 H18 O6 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H18 O6 S + 242.0842 1.623 23.81 (243.0897, 2050.67)(260.12, 2325.05) FindByMolecularFeature C8 H18 O6 S 1
C8 H19 N2 S [ C8 H19 N2 S, overall=23.73, db=0.00, mfg=47.45 ] C8 H19 N2 S + 175.1272 1.4 23.73 (198.1163, 3628.57)(176.1346, 3006.21) FindByMolecularFeature C8 H19 N2 S 1
C8 H19 N3 O S [ C8 H19 N3 O S, overall=31.98, db=0.00, mfg=63.95 ] C8 H19 N3 O S + 205.1247 1.009 31.98 (206.1319, 14728.57)(207.1423, 1718.41)(208.1195, 2049.17) FindByMolecularFeature C8 H19 N3 O S 1
C8 H19 N4 O4 [ C8 H19 N4 O4, overall=23.79, db=0.00, mfg=47.57 ] C8 H19 N4 O4 + 235.1388 1.005 23.79 (258.1276, 6721.0)(236.1478, 2583.49) FindByMolecularFeature C8 H19 N4 O4 1
C8 H19 N9 O [ C8 H19 N9 O, overall=23.54, db=0.00, mfg=47.08 ] C8 H19 N9 O + 257.1741 1.061 23.54 (280.1641, 3650.98)(258.1789, 1353.81) FindByMolecularFeature C8 H19 N9 O 1
C8 H2 Cl O2 S5 [ C8 H2 Cl O2 S5, overall=23.79, db=0.00, mfg=47.58 ] C8 H2 Cl O2 S5 + 324.8342 0.887 23.79 (342.8684, 43691.13)(650.6698, 6220.26) FindByMolecularFeature C8 H2 Cl O2 S5 1
C8 H2 N O2 [ C8 H2 N O2, overall=37.28, db=0.00, mfg=74.57 ] C8 H2 N O2 + 144.0071 0.831 37.28 (145.0144, 12434.6)(146.0255, 1070.85) FindByMolecularFeature C8 H2 N O2 1
C8 H2 N O6 S [ C8 H2 N O6 S, overall=35.69, db=0.00, mfg=71.38 ] C8 H2 N O6 S + 239.9606 0.884 35.69 (240.9679, 168045.11)(241.9713, 7719.29) FindByMolecularFeature C8 H2 N O6 S 1
C8 H20 Cl N12 [ C8 H20 Cl N12, overall=23.81, db=0.00, mfg=47.61 ] C8 H20 Cl N12 + 319.162 0.87 23.81 (342.1515, 3719.46)(320.1689, 2300.43) FindByMolecularFeature C8 H20 Cl N12 1
C8 H20 Cl N7 O4 [ C8 H20 Cl N7 O4, overall=23.81, db=0.00, mfg=47.61 ] C8 H20 Cl N7 O4 + 313.1276 1.63 23.81 (314.1357, 1614.92)(331.1604, 1939.01) FindByMolecularFeature C8 H20 Cl N7 O4 1
C8 H20 N6 O S [ C8 H20 N6 O S, overall=23.79, db=0.00, mfg=47.58 ] C8 H20 N6 O S + 248.1429 6.106 23.79 (231.1402, 3876.01)(232.1536, 1701.14)(249.1493, 2093.87) FindByMolecularFeature C8 H20 N6 O S 1
C8 H20 N6 O4 [ C8 H20 N6 O4, overall=23.81, db=0.00, mfg=47.62 ] C8 H20 N6 O4 + 264.1537 3.091 23.81 (265.158, 1540.54)(282.1884, 3508.95) FindByMolecularFeature C8 H20 N6 O4 1
C8 H21 Cl N3 S3 [ C8 H21 Cl N3 S3, overall=23.78, db=0.00, mfg=47.56 ] C8 H21 Cl N3 S3 - 290.0597 1.391 23.78 (289.0558, 865.17)(349.0726, 2412.04) FindByMolecularFeature C8 H21 Cl N3 S3 1
C8 H21 Cl N9 O [ C8 H21 Cl N9 O, overall=31.33, db=0.00, mfg=62.66 ] C8 H21 Cl N9 O + 294.158 1.398 31.33 (295.1653, 8094.97)(296.1649, 1847.3)(297.1567, 4379.07) FindByMolecularFeature C8 H21 Cl N9 O 1
C8 H24 Cl N7 O [ C8 H24 Cl N7 O, overall=32.91, db=0.00, mfg=65.83 ] C8 H24 Cl N7 O + 269.1744 1.234 32.91 (270.1816, 12488.55)(271.1834, 2422.89)(272.1717, 6368.51) FindByMolecularFeature C8 H24 Cl N7 O 1
C8 H25 N6 O2 S2 [ C8 H25 N6 O2 S2, overall=23.80, db=0.00, mfg=47.61 ] C8 H25 N6 O2 S2 + 301.1465 1.62 23.8 (324.1372, 2579.58)(302.1508, 1899.59) FindByMolecularFeature C8 H25 N6 O2 S2 1
C8 H25 N9 O3 [ C8 H25 N9 O3, overall=41.88, db=0.00, mfg=83.75 ] C8 H25 N9 O3 + 295.2084 4.821 41.88 (296.2158, 338164.03)(297.2182, 28096.33)(591.4215, 37022.24)(592.4253, 12288.91)(593.4273, 2899.64) FindByMolecularFeature C8 H25 N9 O3 1
C8 H3 Cl N O4 S [ C8 H3 Cl N O4 S, overall=45.78, db=0.00, mfg=91.56 ] C8 H3 Cl N O4 S + 243.9469 0.884 45.78 (244.9541, 26109.14)(245.9576, 1691.76)(246.9507, 10408.28) FindByMolecularFeature C8 H3 Cl N O4 S 1
C8 H3 Cl3 N O10 S [ C8 H3 Cl3 N O10 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H3 Cl3 N O10 S + 409.8499 0.884 23.81 (410.8568, 36946.71)(820.7159, 4143.81) FindByMolecularFeature C8 H3 Cl3 N O10 S 1
C8 H3 Cl3 N2 O5 S5 [ C8 H3 Cl3 N2 O5 S5, overall=23.57, db=0.00, mfg=47.14 ] C8 H3 Cl3 N2 O5 S5 - 471.772 0.882 23.57 (470.7643, 13970.89)(530.7898, 1369.0) FindByMolecularFeature C8 H3 Cl3 N2 O5 S5 1
C8 H3 Cl3 N5 O3 S2 [ C8 H3 Cl3 N5 O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C8 H3 Cl3 N5 O3 S2 + 385.8748 0.882 23.81 (386.8816, 2173.84)(772.7575, 4597.89) FindByMolecularFeature C8 H3 Cl3 N5 O3 S2 1
C8 H4 Cl N2 O7 S [ C8 H4 Cl N2 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H4 Cl N2 O7 S + 306.9439 0.836 23.81 (329.932, 2595.97)(324.9784, 3220.55) FindByMolecularFeature C8 H4 Cl N2 O7 S 1
C8 H4 O12 S2 [ C8 H4 O12 S2, overall=23.81, db=0.00, mfg=47.61 ] C8 H4 O12 S2 - 355.9112 0.871 23.81 (354.9071, 1899.4)(400.9078, 4268.17) FindByMolecularFeature C8 H4 O12 S2 1
C8 H4 O13 S [ C8 H4 O13 S, overall=35.56, db=0.00, mfg=71.11 ] C8 H4 O13 S + 339.9366 0.879 35.56 (362.926, 64125.38)(363.9292, 4134.92)(702.8575, 4263.95) FindByMolecularFeature C8 H4 O13 S 1
C8 H5 Cl3 N2 S5 [ C8 H5 Cl3 N2 S5, overall=23.37, db=0.00, mfg=46.73 ] C8 H5 Cl3 N2 S5 + 393.8122 0.891 23.37 (416.802, 12139.16)(788.6284, 4696.2)(789.6134, 3380.29) FindByMolecularFeature C8 H5 Cl3 N2 S5 1
C8 H6 Cl2 N O6 S2 [ C8 H6 Cl2 N O6 S2, overall=23.79, db=0.00, mfg=47.58 ] C8 H6 Cl2 N O6 S2 - 345.9 0.87 23.79 (344.8942, 639.28)(390.8981, 11411.25)(391.8987, 792.03) FindByMolecularFeature C8 H6 Cl2 N O6 S2 1
C8 H6 N4 O [ C8 H6 N4 O, overall=23.79, db=0.00, mfg=47.59 ] C8 H6 N4 O - 174.0557 1.389 23.79 (173.0495, 1722.03)(233.0681, 1188.3) FindByMolecularFeature C8 H6 N4 O 1
C8 H7 N2 [ C8 H7 N2, overall=42.85, db=0.00, mfg=85.70 ] C8 H7 N2 + 131.061 1.122 42.85 (154.0502, 40421.81)(155.0542, 3730.14)(263.1271, 1676.11) FindByMolecularFeature C8 H7 N2 1
C8 H7 N2 O [ C8 H7 N2 O, overall=30.51, db=0.00, mfg=61.03 ] C8 H7 N2 O + 147.0576 5.392 30.51 (165.0915, 14910.75)(166.0939, 2519.02)(295.1201, 1658.98) FindByMolecularFeature C8 H7 N2 O 1
C8 H7 N3 O [ C8 H7 N3 O, overall=23.81, db=0.00, mfg=47.61 ] C8 H7 N3 O + 161.0587 1.404 23.81 (345.1047, 3193.8)(179.0927, 9688.6) FindByMolecularFeature C8 H7 N3 O 1
C8 H8 Cl2 N O6 S5 [ C8 H8 Cl2 N O6 S5, overall=23.80, db=0.00, mfg=47.61 ] C8 H8 Cl2 N O6 S5 + 443.8332 0.888 23.8 (426.83, 9067.51)(444.8404, 2689.92) FindByMolecularFeature C8 H8 Cl2 N O6 S5 1
C8 H8 N3 O3 S3 [ C8 H8 N3 O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C8 H8 N3 O3 S3 + 289.9728 1.867 23.81 (312.962, 2251.86)(290.9801, 6779.5) FindByMolecularFeature C8 H8 N3 O3 S3 1
C8 H8 O3 S5 [ C8 H8 O3 S5, overall=36.03, db=0.00, mfg=72.06 ] C8 H8 O3 S5 - 311.9085 0.912 36.03 (310.901, 11305.02)(311.9007, 2417.03)(292.8907, 37765.09)(293.8904, 8141.92)(294.8887, 6816.63) FindByMolecularFeature C8 H8 O3 S5 1
C8 H9 Cl N3 O4 S [ C8 H9 Cl N3 O4 S, overall=46.67, db=0.00, mfg=93.33 ] C8 H9 Cl N3 O4 S - 278.0001 6.194 46.67 (276.9928, 14281.8)(277.9954, 1811.25)(278.9907, 4722.15) FindByMolecularFeature C8 H9 Cl N3 O4 S 1
C8 H9 Cl3 N O S4 [ C8 H9 Cl3 N O S4, overall=23.81, db=0.00, mfg=47.62 ] C8 H9 Cl3 N O S4 + 367.8626 0.889 23.81 (368.8705, 17364.46)(736.726, 5534.32) FindByMolecularFeature C8 H9 Cl3 N O S4 1
C8 H9 N +1.394 [ C8 H9 N, overall=23.34, db=0.00, mfg=46.69 ] C8 H9 N +1.394 + 119.0718 1.394 23.34 (120.0804, 2275.92)(137.1052, 6194.19) FindByMolecularFeature C8 H9 N 1
C8 H9 N O5 S [ C8 H9 N O5 S, overall=49.59, db=0.00, mfg=99.17 ] C8 H9 N O5 S - 231.02 3.337 49.59 (230.0127, 100720.74)(231.0156, 10656.75)(232.0116, 4948.21) FindByMolecularFeature C8 H9 N O5 S 1
C8 H9 N4 S [ C8 H9 N4 S, overall=47.38, db=0.00, mfg=94.75 ] C8 H9 N4 S + 193.0547 3.508 47.38 (216.0459, 1834.4)(194.0624, 67953.95)(195.0626, 8124.54)(387.1159, 77013.57)(388.1187, 14333.01)(389.1142, 8376.46) FindByMolecularFeature C8 H9 N4 S 1
C9 Cl2 O4 S4 [ C9 Cl2 O4 S4, overall=23.80, db=0.00, mfg=47.61 ] C9 Cl2 O4 S4 + 369.8055 0.891 23.8 (392.7948, 25881.95)(370.8125, 1813.12) FindByMolecularFeature C9 Cl2 O4 S4 1
C9 Cl3 O2 S5 [ C9 Cl3 O2 S5, overall=22.43, db=0.00, mfg=44.86 ] C9 Cl3 O2 S5 + 404.7551 0.891 22.43 (422.7895, 4898.94)(810.5162, 4646.92) FindByMolecularFeature C9 Cl3 O2 S5 1
C9 H Cl N4 [ C9 H Cl N4, overall=23.75, db=0.00, mfg=47.51 ] C9 H Cl N4 + 199.9894 0.837 23.75 (182.9862, 7509.44)(200.9961, 2485.57) FindByMolecularFeature C9 H Cl N4 1
C9 H Cl3 N O8 S5 [ C9 H Cl3 N O8 S5, overall=23.77, db=0.00, mfg=47.54 ] C9 H Cl3 N O8 S5 + 515.7364 0.895 23.77 (538.7232, 1983.28)(516.7442, 8074.69) FindByMolecularFeature C9 H Cl3 N O8 S5 1
C9 H Cl3 O2 S5 [ C9 H Cl3 O2 S5, overall=23.41, db=0.00, mfg=46.82 ] C9 H Cl3 O2 S5 + 405.7636 0.892 23.41 (406.7724, 9255.58)(812.5277, 4905.46) FindByMolecularFeature C9 H Cl3 O2 S5 1
C9 H N O2 S4 [ C9 H N O2 S4, overall=23.80, db=0.00, mfg=47.61 ] C9 H N O2 S4 + 282.8886 0.883 23.8 (300.9229, 8017.65)(583.8056, 1624.81) FindByMolecularFeature C9 H N O2 S4 1
C9 H10 Cl N [ C9 H10 Cl N, overall=47.11, db=0.00, mfg=94.22 ] C9 H10 Cl N + 167.0508 6.592 47.11 (168.058, 15939.88)(169.0605, 1837.46)(170.0549, 5519.66) FindByMolecularFeature C9 H10 Cl N 1
C9 H10 N O2 S [ C9 H10 N O2 S, overall=23.81, db=0.00, mfg=47.62 ] C9 H10 N O2 S - 196.0403 1.621 23.81 (195.0327, 3777.65)(255.0571, 1305.77) FindByMolecularFeature C9 H10 N O2 S 1
C9 H10 N O2 S5 [ C9 H10 N O2 S5, overall=37.57, db=0.00, mfg=75.15 ] C9 H10 N O2 S5 - 323.9306 0.87 37.57 (646.8546, 17472.09)(647.8556, 2354.36)(648.8535, 7075.94)(322.9215, 2600.44) FindByMolecularFeature C9 H10 N O2 S5 1
C9 H10 N7 O3 [ C9 H10 N7 O3, overall=23.81, db=0.00, mfg=47.61 ] C9 H10 N7 O3 - 264.0839 1.383 23.81 (263.0772, 1488.02)(323.0973, 1804.34) FindByMolecularFeature C9 H10 N7 O3 1
C9 H11 N O2 S [ C9 H11 N O2 S, overall=46.77, db=0.00, mfg=93.54 ] C9 H11 N O2 S + 197.0521 5.193 46.77 (220.0409, 17685.87)(221.0443, 2439.19)(417.0921, 2384.35)(198.0595, 367080.22)(199.0622, 41165.86)(200.0569, 16985.98)(201.0598, 1091.39)(395.1095, 6093.28)(396.1134, 1800.86) FindByMolecularFeature C9 H11 N O2 S 1
C9 H11 N O3 S [ C9 H11 N O3 S, overall=37.34, db=0.00, mfg=74.67 ] C9 H11 N O3 S + 213.0468 3.935 37.34 (236.0359, 6830.64)(214.0541, 158681.06)(215.0573, 16472.89)(231.0805, 11255.45)(232.085, 2434.08) FindByMolecularFeature C9 H11 N O3 S 1
C9 H11 N5 O S [ C9 H11 N5 O S, overall=29.77, db=0.00, mfg=59.55 ] C9 H11 N5 O S + 237.0672 1.234 29.77 (255.0988, 2716.74)(492.1699, 4294.02)(493.1742, 1399.35) FindByMolecularFeature C9 H11 N5 O S 1
C9 H12 [ C9 H12, overall=23.48, db=0.00, mfg=46.97 ] C9 H12 + 120.0924 3.67 23.48 (138.1274, 1838.78)(258.2179, 4037.75) FindByMolecularFeature C9 H12 1
C9 H12 N3 O6 [ C9 H12 N3 O6, overall=23.80, db=0.00, mfg=47.60 ] C9 H12 N3 O6 - 258.0729 1.146 23.8 (257.0654, 1678.83)(303.0714, 1142.04) FindByMolecularFeature C9 H12 N3 O6 1
C9 H12 O4 S [ C9 H12 O4 S, overall=47.37, db=0.00, mfg=94.74 ] C9 H12 O4 S - 216.0456 3.531 47.37 (215.0383, 12360.21)(216.0419, 1538.37)(217.0347, 1101.04) FindByMolecularFeature C9 H12 O4 S 1
C9 H13 N2 [ C9 H13 N2, overall=23.78, db=0.00, mfg=47.56 ] C9 H13 N2 + 149.108 1.235 23.78 (172.0972, 23241.37)(167.1397, 1443.54) FindByMolecularFeature C9 H13 N2 1
C9 H14 Cl [ C9 H14 Cl, overall=22.95, db=0.00, mfg=45.91 ] C9 H14 Cl + 157.0775 1.007 22.95 (180.0682, 2674.25)(175.111, 8830.54) FindByMolecularFeature C9 H14 Cl 1
C9 H14 Cl +3.237 [ C9 H14 Cl, overall=23.53, db=0.00, mfg=47.07 ] C9 H14 Cl +3.237 + 157.0769 3.237 23.53 (180.0673, 1285.76)(158.0835, 1431.37)(315.16, 1355.67) FindByMolecularFeature C9 H14 Cl 1
C9 H14 N2 O S +3.165 [ C9 H14 N2 O S, overall=32.63, db=0.00, mfg=65.26 ] C9 H14 N2 O S +3.165 + 198.083 3.165 32.63 (221.0716, 1507.96)(199.0904, 8258.73)(200.0934, 1747.19) FindByMolecularFeature C9 H14 N2 O S 1
C9 H14 N2 O2 [ C9 H14 N2 O2, overall=37.27, db=0.00, mfg=74.53 ] C9 H14 N2 O2 + 182.1061 4.538 37.27 (205.0971, 2326.43)(183.1132, 21364.07)(184.1196, 3017.05)(185.1175, 1690.84) FindByMolecularFeature C9 H14 N2 O2 1
C9 H14 N2 O4 [ C9 H14 N2 O4, overall=23.80, db=0.00, mfg=47.59 ] C9 H14 N2 O4 + 214.096 1.745 23.8 (237.0845, 2669.89)(215.1034, 13448.23) FindByMolecularFeature C9 H14 N2 O4 1
C9 H14 N7 O [ C9 H14 N7 O, overall=33.31, db=0.00, mfg=66.62 ] C9 H14 N7 O + 236.1248 3.187 33.31 (237.1323, 1716.82)(254.1585, 6127.02)(255.1658, 1217.52) FindByMolecularFeature C9 H14 N7 O 1
C9 H14 O8 [ C9 H14 O8, overall=23.81, db=0.00, mfg=47.62 ] C9 H14 O8 + 250.0686 0.954 23.81 (273.0562, 2494.7)(268.1027, 7649.45) FindByMolecularFeature C9 H14 O8 1
C9 H15 N O6 [ C9 H15 N O6, overall=39.43, db=0.00, mfg=78.85 ] C9 H15 N O6 + 233.0894 0.972 39.43 (234.0967, 28031.93)(235.0986, 3880.24) FindByMolecularFeature C9 H15 N O6 1
C9 H15 N2 [ C9 H15 N2, overall=23.80, db=0.00, mfg=47.61 ] C9 H15 N2 + 151.1216 1.129 23.8 (174.1127, 1561.07)(152.1278, 2255.45) FindByMolecularFeature C9 H15 N2 1
C9 H15 N2 O2 [ C9 H15 N2 O2, overall=23.48, db=0.00, mfg=46.95 ] C9 H15 N2 O2 + 183.1139 1.403 23.48 (206.1038, 2823.31)(367.2335, 2417.76) FindByMolecularFeature C9 H15 N2 O2 1
C9 H15 N2 O2 S [ C9 H15 N2 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C9 H15 N2 O2 S + 215.0848 3.555 23.81 (238.0731, 1649.39)(216.0927, 1487.78)(431.1771, 1221.21) FindByMolecularFeature C9 H15 N2 O2 S 1
C9 H17 N6 O2 [ C9 H17 N6 O2, overall=23.78, db=0.00, mfg=47.55 ] C9 H17 N6 O2 + 241.1418 3.402 23.78 (242.1487, 2117.48)(259.1758, 5063.55) FindByMolecularFeature C9 H17 N6 O2 1
C9 H18 N2 O +0.989 [ C9 H18 N2 O, overall=43.08, db=0.00, mfg=86.16 ] C9 H18 N2 O +0.989 + 170.1425 0.989 43.08 (171.1494, 1233.51)(188.1763, 51573.5)(189.179, 5356.71) FindByMolecularFeature C9 H18 N2 O 1
C9 H18 N2 O2 [ C9 H18 N2 O2, overall=22.24, db=0.00, mfg=44.48 ] C9 H18 N2 O2 + 186.1392 4.279 22.24 (209.1286, 8623.02)(187.1449, 1306.01) FindByMolecularFeature C9 H18 N2 O2 1
C9 H18 N3 O S2 [ C9 H18 N3 O S2, overall=23.80, db=0.00, mfg=47.61 ] C9 H18 N3 O S2 - 248.0882 1.387 23.8 (247.0819, 1880.7)(307.1007, 1479.7) FindByMolecularFeature C9 H18 N3 O S2 1
C9 H18 N3 O7 [ C9 H18 N3 O7, overall=23.79, db=0.00, mfg=47.58 ] C9 H18 N3 O7 - 280.1144 1.609 23.79 (279.1073, 2938.48)(325.1112, 855.24) FindByMolecularFeature C9 H18 N3 O7 1
C9 H18 N7 O2 [ C9 H18 N7 O2, overall=23.71, db=0.00, mfg=47.41 ] C9 H18 N7 O2 + 256.154 3.57 23.71 (279.1436, 6484.1)(257.1597, 1782.59) FindByMolecularFeature C9 H18 N7 O2 1
C9 H18 S [ C9 H18 S, overall=23.69, db=0.00, mfg=47.39 ] C9 H18 S + 158.1125 1.393 23.69 (181.0999, 2598.83)(159.1204, 6511.64) FindByMolecularFeature C9 H18 S 1
C9 H19 N O +8.797 [ C9 H19 N O, overall=23.62, db=0.00, mfg=47.24 ] C9 H19 N O +8.797 + 157.1474 8.797 23.62 (180.1383, 1504.94)(158.1542, 2977.17) FindByMolecularFeature C9 H19 N O 1
C9 H2 Cl N4 O4 S [ C9 H2 Cl N4 O4 S, overall=36.35, db=0.00, mfg=72.69 ] C9 H2 Cl N4 O4 S - 296.9486 3.659 36.35 (295.9413, 3737.28)(296.945, 1050.4)(297.9393, 1346.16) FindByMolecularFeature C9 H2 Cl N4 O4 S 1
C9 H2 Cl2 O7 S4 [ C9 H2 Cl2 O7 S4, overall=23.55, db=0.00, mfg=47.10 ] C9 H2 Cl2 O7 S4 - 419.805 0.88 23.55 (898.6252, 1578.84)(418.7974, 2543.45) FindByMolecularFeature C9 H2 Cl2 O7 S4 1
C9 H2 N2 O5 S -4.701 [ C9 H2 N2 O5 S, overall=33.48, db=0.00, mfg=66.96 ] C9 H2 N2 O5 S -4.701 - 249.9695 4.701 33.48 (248.9622, 5206.63)(249.9645, 896.09) FindByMolecularFeature C9 H2 N2 O5 S 1
C9 H20 N4 O3 [ C9 H20 N4 O3, overall=33.47, db=0.00, mfg=66.95 ] C9 H20 N4 O3 + 232.153 1.037 33.47 (233.1603, 7094.62)(234.163, 1601.78) FindByMolecularFeature C9 H20 N4 O3 1
C9 H20 O6 [ C9 H20 O6, overall=48.74, db=0.00, mfg=97.48 ] C9 H20 O6 + 224.1266 3.528 48.74 (247.1158, 1683.4)(225.1338, 54754.81)(226.1374, 6175.1)(227.1392, 1735.34)(242.1606, 8030.93) FindByMolecularFeature C9 H20 O6 1
C9 H21 N O4 [ C9 H21 N O4, overall=23.64, db=0.00, mfg=47.29 ] C9 H21 N O4 + 207.1481 1.068 23.64 (208.1546, 1840.18)(225.1829, 1944.1) FindByMolecularFeature C9 H21 N O4 1
C9 H21 N O7 [ C9 H21 N O7, overall=42.49, db=0.00, mfg=84.98 ] C9 H21 N O7 + 255.1324 1.563 42.49 (256.1397, 32893.62)(257.1429, 3620.85) FindByMolecularFeature C9 H21 N O7 1
C9 H21 N2 O3 [ C9 H21 N2 O3, overall=23.80, db=0.00, mfg=47.60 ] C9 H21 N2 O3 + 205.1559 1.618 23.8 (228.1445, 4453.39)(206.165, 1785.38) FindByMolecularFeature C9 H21 N2 O3 1
C9 H21 N2 S [ C9 H21 N2 S, overall=23.64, db=0.00, mfg=47.29 ] C9 H21 N2 S + 189.1428 5.219 23.64 (212.1315, 1319.94)(190.1503, 2409.96) FindByMolecularFeature C9 H21 N2 S 1
C9 H23 N2 O S2 [ C9 H23 N2 O S2, overall=23.73, db=0.00, mfg=47.46 ] C9 H23 N2 O S2 + 239.1258 8.314 23.73 (262.1146, 2267.02)(240.1337, 1578.18) FindByMolecularFeature C9 H23 N2 O S2 1
C9 H24 N7 O5 [ C9 H24 N7 O5, overall=36.04, db=0.00, mfg=72.08 ] C9 H24 N7 O5 + 310.1818 5.347 36.04 (311.1889, 2736.31)(328.2157, 17600.32)(329.2176, 1707.69) FindByMolecularFeature C9 H24 N7 O5 1
C9 H26 N10 O [ C9 H26 N10 O, overall=39.61, db=0.00, mfg=79.22 ] C9 H26 N10 O + 290.229 5.547 39.61 (291.2363, 21005.27)(292.2415, 2821.32) FindByMolecularFeature C9 H26 N10 O 1
C9 H26 N7 S2 [ C9 H26 N7 S2, overall=23.81, db=0.00, mfg=47.61 ] C9 H26 N7 S2 + 296.1699 4.099 23.81 (297.1776, 4415.98)(314.2029, 1964.41) FindByMolecularFeature C9 H26 N7 S2 1
C9 H27 N9 O3 S [ C9 H27 N9 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C9 H27 N9 O3 S + 341.1953 3.433 23.81 (342.203, 1635.03)(359.229, 2926.18) FindByMolecularFeature C9 H27 N9 O3 S 1
C9 H3 [ C9 H3, overall=22.79, db=0.00, mfg=45.59 ] C9 H3 + 111.0241 3.244 22.79 (112.0313, 6439.93)(223.057, 1268.5) FindByMolecularFeature C9 H3 1
C9 H3 Cl O5 [ C9 H3 Cl O5, overall=32.53, db=0.00, mfg=65.06 ] C9 H3 Cl O5 + 225.9674 0.837 32.53 (226.9747, 9916.25)(227.9796, 2156.54)(228.9676, 2513.15) FindByMolecularFeature C9 H3 Cl O5 1
C9 H3 Cl2 N4 O4 S [ C9 H3 Cl2 N4 O4 S, overall=37.00, db=0.00, mfg=74.01 ] C9 H3 Cl2 N4 O4 S - 332.9247 3.653 37 (331.9174, 5300.53)(332.9244, 1193.45)(333.9143, 3590.55) FindByMolecularFeature C9 H3 Cl2 N4 O4 S 1
C9 H3 Cl3 N O3 S2 [ C9 H3 Cl3 N O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C9 H3 Cl3 N O3 S2 + 341.8623 0.887 23.81 (342.8693, 44366.76)(684.7378, 5886.28) FindByMolecularFeature C9 H3 Cl3 N O3 S2 1
C9 H4 O3 S3 [ C9 H4 O3 S3, overall=23.81, db=0.00, mfg=47.61 ] C9 H4 O3 S3 - 255.9333 0.869 23.81 (254.9261, 19928.95)(300.9305, 1952.14) FindByMolecularFeature C9 H4 O3 S3 1
C9 H5 N4 S [ C9 H5 N4 S, overall=23.57, db=0.00, mfg=47.15 ] C9 H5 N4 S - 201.0244 0.963 23.57 (200.0191, 1865.17)(260.037, 3893.44) FindByMolecularFeature C9 H5 N4 S 1
C9 H5 N5 O S [ C9 H5 N5 O S, overall=23.81, db=0.00, mfg=47.61 ] C9 H5 N5 O S + 231.0215 3.347 23.81 (232.0288, 5407.25)(249.0552, 1567.78) FindByMolecularFeature C9 H5 N5 O S 1
C9 H6 Cl O3 S5 [ C9 H6 Cl O3 S5, overall=23.80, db=0.00, mfg=47.60 ] C9 H6 Cl O3 S5 + 356.8624 0.891 23.8 (736.7148, 7995.75)(374.8948, 1322.52) FindByMolecularFeature C9 H6 Cl O3 S5 1
C9 H7 N O5 S [ C9 H7 N O5 S, overall=49.12, db=0.00, mfg=98.24 ] C9 H7 N O5 S - 241.004 4.399 49.12 (239.9967, 16798.75)(240.9996, 2002.47)(241.996, 891.84) FindByMolecularFeature C9 H7 N O5 S 1
C9 H7 N2 [ C9 H7 N2, overall=23.78, db=0.00, mfg=47.56 ] C9 H7 N2 + 143.061 1.029 23.78 (144.0683, 6184.84)(287.1287, 1304.38) FindByMolecularFeature C9 H7 N2 1
C9 H8 Cl2 N3 O5 S [ C9 H8 Cl2 N3 O5 S, overall=43.57, db=0.00, mfg=87.13 ] C9 H8 Cl2 N3 O5 S - 339.9559 4.334 43.57 (338.9486, 5057.27)(339.9507, 919.31)(340.9455, 3506.46) FindByMolecularFeature C9 H8 Cl2 N3 O5 S 1
C9 H8 Cl2 N3 O5 S -4.407 [ C9 H8 Cl2 N3 O5 S, overall=48.71, db=0.00, mfg=97.41 ] C9 H8 Cl2 N3 O5 S -4.407 - 339.9558 4.407 48.71 (338.9485, 11296.42)(339.9506, 1327.93)(340.9457, 7510.45)(341.9494, 747.93)(342.9443, 1132.07) FindByMolecularFeature C9 H8 Cl2 N3 O5 S 1
C9 H8 O7 S [ C9 H8 O7 S, overall=43.95, db=0.00, mfg=87.90 ] C9 H8 O7 S - 259.9985 4.258 43.95 (258.9913, 14154.15)(259.9946, 1785.95)(260.9976, 1285.14) FindByMolecularFeature C9 H8 O7 S 1
C9 O7 [ C9 O7, overall=23.81, db=0.00, mfg=47.62 ] C9 O7 - 219.9646 0.822 23.81 (218.9587, 862.47)(264.9626, 3808.51) FindByMolecularFeature C9 O7 1
Cadiamine Cadiamine [ C15 H26 N2 O3, overall=58.10, db=58.10, CAS ID=58071-45-7, KEGG ID=C10756, METLIN ID=68553 ] 58071-45-7 Cadiamine + 304.1751 5.938 58.1 C10756 (305.1824, 3680.18)(306.19, 1096.3) FindByMolecularFeature C15 H26 N2 O3 1
Cadiamine +5.178 Cadiamine [ C15 H26 N2 O3, overall=81.97, db=81.97, CAS ID=58071-45-7, KEGG ID=C10756, METLIN ID=68553 ] 58071-45-7 Cadiamine +5.178 + 282.1947 5.178 81.97 C10756 (283.202, 9381.7)(284.2054, 1988.7) FindByMolecularFeature C15 H26 N2 O3 1
Caffeine +1.14 Caffeine [ C8 H10 N4 O2, overall=47.16, db=47.16, CAS ID=58-08-2, KEGG ID=C07481, METLIN ID=1455, HMP ID=HMDB01847 ] 58-08-2 Caffeine +1.14 + 108.0319 1.14 47.16 C07481 (126.0666, 1547.4)(217.0699, 1783.59) FindByMolecularFeature C8 H10 N4 O2 1 HMDB01847
Caffeoylputrescine Caffeoylputrescine [ C13 H18 N2 O3, overall=86.06, db=86.06, CAS ID=29554-26-5, KEGG ID=C03002, METLIN ID=3380 ] 29554-26-5 Caffeoylputrescine - 250.1316 3.878 86.06 C03002 (249.1243, 5086.03)(250.128, 813.58) FindByMolecularFeature C13 H18 N2 O3 1
Calanolide A Calanolide A [ C22 H26 O5, overall=76.51, db=76.51, CAS ID=142632-32-4, KEGG ID=C09147, METLIN ID=67465 ] 142632-32-4 Calanolide A - 370.1797 7.969 76.51 C09147 (369.1724, 5743.56)(370.1757, 1271.84) FindByMolecularFeature C22 H26 O5 1
Calligonine Calligonine [ C12 H14 N2, overall=85.95, db=85.95, CAS ID=525-40-6, KEGG ID=C09089, METLIN ID=67418 ] 525-40-6 Calligonine + 208.0977 1.057 85.95 C09089 (209.1049, 33670.43)(210.1073, 4017.49) FindByMolecularFeature C12 H14 N2 1
Callytriol C +6.516 Callytriol C [ C23 H24 O3, overall=46.41, db=46.41, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C +6.516 + 348.174 6.516 46.41 C17005 (371.1624, 2912.83)(349.1821, 2643.44) FindByMolecularFeature C23 H24 O3 1
Calomelanol G Calomelanol G [ C25 H20 O7, overall=79.61, db=79.61, Lipid ID=LMPK12140353, METLIN ID=52837 ] Calomelanol G + 449.1476 5.557 79.61 (450.1548, 14370.27)(451.1587, 4213.23) FindByMolecularFeature C25 H20 O7 1 LMPK12140353
Calomelanol J Calomelanol J [ C24 H18 O5, overall=47.45, db=47.45, Lipid ID=LMPK12140205, METLIN ID=52694 ] Calomelanol J + 386.1163 3.728 47.45 (409.1044, 3758.28)(387.1255, 1438.53) FindByMolecularFeature C24 H18 O5 1 LMPK12140205
Calpeptin Calpeptin [ C20 H30 N2 O4, overall=47.29, db=47.29, CAS ID=117591-20-5, KEGG ID=C11256, METLIN ID=68942 ] 117591-20-5 Calpeptin + 362.2217 7.442 47.29 C11256 (385.2142, 1710.35)(363.2275, 3756.71) FindByMolecularFeature C20 H30 N2 O4 1
Calystegin A3 Calystegin A3 [ C7 H13 N O3, overall=66.88, db=66.88, CAS ID=131580-36-4, KEGG ID=C10850, METLIN ID=64427 ] 131580-36-4 Calystegin A3 + 176.1163 1.106 66.88 C10850 (177.1236, 15945.27)(178.1224, 2409.74) FindByMolecularFeature C7 H13 N O3 1
Camptothecin +13.102 Camptothecin [ C20 H16 N2 O4, overall=59.45, db=59.45, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ] 3/4/7689 Camptothecin +13.102 + 370.0935 13.102 59.45 C01897 (371.1008, 2890.74)(372.1023, 1189.34) FindByMolecularFeature C20 H16 N2 O4 1
Cancentrine Cancentrine [ C36 H34 N2 O7, overall=65.56, db=65.56, CAS ID=29477-90-5, KEGG ID=C09370, METLIN ID=67638 ] 29477-90-5 Cancentrine - 666.2569 3.154 65.56 C09370 (665.2496, 4916.6)(666.2516, 1505.26) FindByMolecularFeature C36 H34 N2 O7 1
Cancentrine -3.346 Cancentrine [ C36 H34 N2 O7, overall=70.33, db=70.33, CAS ID=29477-90-5, KEGG ID=C09370, METLIN ID=67638 ] 29477-90-5 Cancentrine -3.346 - 666.2569 3.346 70.33 C09370 (665.2497, 3797.16)(666.2527, 1437.96) FindByMolecularFeature C36 H34 N2 O7 1
Candletoxin A +9.082 Candletoxin A [ C35 H44 O9, overall=65.82, db=65.82, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ] 64854-99-5 Candletoxin A +9.082 + 608.2969 9.082 65.82 C09068 (631.2869, 7197.69)(632.2915, 3372.63)(1239.5786, 2890.56)(1240.5792, 1557.64) FindByMolecularFeature C35 H44 O9 1
Candoxatrilat Candoxatrilat [ C20 H33 N O7, overall=45.41, db=45.41, CAS ID=123898-42-0, KEGG ID=C11721, METLIN ID=69177 ] 123898-42-0 Candoxatrilat + 399.2245 5.653 45.41 C11721 (422.214, 1800.36)(400.2314, 1335.75) FindByMolecularFeature C20 H33 N O7 1
Canthin-6-one Canthin-6-one [ C14 H8 N2 O, overall=68.07, db=68.07, CAS ID=479-43-6, KEGG ID=C09098, METLIN ID=67426 ] 479-43-6 Canthin-6-one + 220.0638 1.152 68.07 C09098 (243.0528, 2010.22)(221.0711, 25294.18)(222.0809, 2749.64)(223.0695, 1593.89) FindByMolecularFeature C14 H8 N2 O 1
Canthiumine -6.603 Canthiumine [ C33 H36 N4 O4, overall=62.50, db=62.50, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine -6.603 - 552.273 6.603 62.5 C10000 (551.2657, 2036.27)(552.2697, 1093.75) FindByMolecularFeature C33 H36 N4 O4 1
Capillartemisin A Capillartemisin A [ C19 H24 O4, overall=51.46, db=51.46, CAS ID=85819-52-9, KEGG ID=C17789, METLIN ID=71905 ] 85819-52-9 Capillartemisin A + 338.152 3.502 51.46 C17789 (339.1593, 2770.76)(340.155, 1127.46) FindByMolecularFeature C19 H24 O4 1
Capillartemisin B +13.442 Capillartemisin B [ C19 H24 O4, overall=47.57, db=47.57, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ] 85819-51-8 Capillartemisin B +13.442 + 316.1686 13.442 47.57 C17795 (339.1568, 3053.6)(317.1785, 1737.84) FindByMolecularFeature C19 H24 O4 1
Capillartemisin B +3.198 Capillartemisin B [ C19 H24 O4, overall=12.69, db=12.69, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ] 85819-51-8 Capillartemisin B +3.198 + 316.1646 3.198 12.69 C17795 (339.1562, 2552.1)(317.1704, 3088.26) FindByMolecularFeature C19 H24 O4 1
Capryloylglycine Capryloylglycine [ C10 H19 N O3, overall=42.72, db=42.72, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ] 14246-53-8 Capryloylglycine + 201.1384 5.065 42.72 (224.1289, 3266.93)(202.1448, 3719.21) FindByMolecularFeature C10 H19 N O3 1 HMDB00832
Capryloylglycine +5.723 Capryloylglycine [ C10 H19 N O3, overall=84.41, db=84.41, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ] 14246-53-8 Capryloylglycine +5.723 + 201.1372 5.723 84.41 (202.1445, 32457.14)(203.1478, 4097.04) FindByMolecularFeature C10 H19 N O3 1 HMDB00832
Capsaicin +3.607 Capsaicin [ C18 H27 N O3, overall=76.82, db=76.82, CAS ID=404-86-4, KEGG ID=C06866, METLIN ID=43476 ] 404-86-4 Capsaicin +3.607 + 327.1797 3.607 76.82 C06866 (328.187, 9767.36)(329.1909, 2362.98) FindByMolecularFeature C18 H27 N O3 1
Capsaicin +5.874 Capsaicin [ C18 H29 N O3, overall=41.43, db=41.43, Lipid ID=LMFA08020085, METLIN ID=75467 ] Capsaicin +5.874 + 307.2148 5.874 41.43 (308.2221, 4849.92)(309.2189, 1998.43) FindByMolecularFeature C18 H29 N O3 1 LMFA08020085
Capsianoside I Capsianoside I [ C32 H52 O14, overall=56.44, db=56.44, CAS ID=121924-04-7, METLIN ID=58117, HMP ID=HMDB02318 ] 121924-04-7 Capsianoside I - 660.3361 6.764 56.44 (659.3288, 1848.88)(660.3299, 1265.81) FindByMolecularFeature C32 H52 O14 1 HMDB02318
Capsianoside I -6.932 Capsianoside I [ C32 H52 O14, overall=30.87, db=30.87, CAS ID=121924-04-7, METLIN ID=58117, HMP ID=HMDB02318 ] 121924-04-7 Capsianoside I -6.932 - 660.3364 6.932 30.87 (659.3291, 5182.5)(660.321, 3659.74) FindByMolecularFeature C32 H52 O14 1 HMDB02318
Carbadox Carbadox [ C11 H10 N4 O4, overall=45.56, db=45.56, CAS ID=6804-07-5, METLIN ID=44098 ] 7/5/6804 Carbadox - 262.0705 1.042 45.56 (261.0622, 1586.46)(307.0716, 1345.69) FindByMolecularFeature C11 H10 N4 O4 1
Carbanolate Carbanolate [ C10 H12 Cl N O2, overall=46.38, db=46.38, CAS ID=671-04-5, KEGG ID=C18950, METLIN ID=72710 ] 671-04-5 Carbanolate + 230.0809 3.72 46.38 C18950 (213.0761, 3381.51)(253.069, 2178.31)(231.09, 3673.81) FindByMolecularFeature C10 H12 Cl N O2 1
Carbendazim Carbendazim [ C9 H9 N3 O2, overall=50.01, db=50.01, CAS ID=10605-21-7, KEGG ID=C10897, METLIN ID=68667 ] 10605-21-7 Carbendazim + 213.0524 0.949 50.01 C10897 (214.0597, 6020.7)(215.0582, 2469.25) FindByMolecularFeature C9 H9 N3 O2 1
Carbestrol Carbestrol [ C17 H22 O3, overall=68.00, db=68.00, CAS ID=1755-52-8, KEGG ID=C14660, METLIN ID=70241 ] 1755-52-8 Carbestrol + 296.1387 3.544 68 C14660 (297.146, 5372.59)(298.1606, 823.88) FindByMolecularFeature C17 H22 O3 1
Carbidopa +3.325 Carbidopa [ C10 H14 N2 O4, overall=47.30, db=47.30, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa +3.325 + 226.0958 3.325 47.3 C07562 (249.0867, 2164.12)(227.1029, 11564.73) FindByMolecularFeature C10 H14 N2 O4 1
Carbocyclic Thromboxane A2 Carbocyclic Thromboxane A2 [ C22 H36 O3, overall=58.21, db=58.21, CAS ID=74034-56-3, METLIN ID=45632 ] 74034-56-3 Carbocyclic Thromboxane A2 + 370.2496 7.795 58.21 (371.2568, 3769.82)(372.2585, 1628.65) FindByMolecularFeature C22 H36 O3 1
Carboxynorspermidine Carboxynorspermidine [ C7 H17 N3 O2, overall=44.67, db=44.67, CAS ID=, KEGG ID=C18174, METLIN ID=63486 ] Carboxynorspermidine + 175.1311 1.638 44.67 C18174 (198.1178, 1206.03)(176.1386, 8026.73) FindByMolecularFeature C7 H17 N3 O2 1
Carboxytolbutamide Carboxytolbutamide [ C12 H16 N2 O5 S, overall=39.83, db=39.83, CAS ID=2224-10-4, METLIN ID=2870 ] 10/4/2224 Carboxytolbutamide - 300.0805 1.614 39.83 (299.0766, 1256.37)(359.0934, 3085.4) FindByMolecularFeature C12 H16 N2 O5 S 1
Cardiogenol C +5.057 Cardiogenol C [ C13 H16 N4 O2, overall=46.44, db=46.44, CAS ID=671225-39-1, METLIN ID=64802 ] 671225-39-1 Cardiogenol C +5.057 + 260.1269 5.057 46.44 (283.116, 1849.65)(278.1607, 1436.04) FindByMolecularFeature C13 H16 N4 O2 1
carisoprodol carisoprodol [ C12 H24 N2 O4, overall=47.22, db=47.22, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ] 78-44-4 carisoprodol + 119.0959 1.163 47.22 C07927 (142.0851, 1758.86)(261.1812, 2288.97) FindByMolecularFeature C12 H24 N2 O4 1
carisoprodol +3.041 carisoprodol [ C12 H24 N2 O4, overall=47.44, db=47.44, CAS ID=78-44-4, KEGG ID=C07927, METLIN ID=3947 ] 78-44-4 carisoprodol +3.041 + 282.1573 3.041 47.44 C07927 (283.1646, 3248.05)(284.1587, 1329.79) FindByMolecularFeature C12 H24 N2 O4 1
Carminomycin Carminomycin [ C26 H27 N O10, overall=39.78, db=39.78, CAS ID=39472-31-6, KEGG ID=C12432, METLIN ID=63809 ] 39472-31-6 Carminomycin - 513.1681 1.619 39.78 C12432 (512.16, 1661.91)(513.1632, 835.47)(494.1518, 1095.35)(495.1419, 685.94) FindByMolecularFeature C26 H27 N O10 1
Carminomycin +4.407 Carminomycin [ C26 H27 N O10, overall=61.45, db=61.45, CAS ID=39472-31-6, KEGG ID=C12432, METLIN ID=63809 ] 39472-31-6 Carminomycin +4.407 + 513.1668 4.407 61.45 C12432 (514.174, 6076.78)(515.1773, 1816.88) FindByMolecularFeature C26 H27 N O10 1
Carnosic acid Carnosic acid [ C20 H28 O4, overall=56.36, db=56.36, CAS ID=3650-09-7, METLIN ID=58123, HMP ID=HMDB02358 ] 9/7/3650 Carnosic acid + 332.1997 6.306 56.36 (333.2069, 3904.61)(334.2076, 1570.77) FindByMolecularFeature C20 H28 O4 1 HMDB02358
Carolinianine Carolinianine [ C16 H24 N2 O2, overall=70.62, db=70.62, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine + 276.1832 3.861 70.62 C09856 (277.1905, 7074.85)(278.1934, 1977.01) FindByMolecularFeature C16 H24 N2 O2 1
Carolinianine +6.151 Carolinianine [ C16 H24 N2 O2, overall=98.92, db=98.92, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +6.151 + 276.1843 6.151 98.92 C09856 (277.1915, 58944.5)(278.1944, 10905.2)(279.1975, 1782.72) FindByMolecularFeature C16 H24 N2 O2 1
Carolinianine +6.247 Carolinianine [ C16 H24 N2 O2, overall=82.49, db=82.49, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +6.247 + 276.1843 6.247 82.49 C09856 (277.1915, 24904.54)(278.1939, 5405.37) FindByMolecularFeature C16 H24 N2 O2 1
Carolinianine +6.301 Carolinianine [ C16 H24 N2 O2, overall=57.33, db=57.33, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +6.301 + 276.1845 6.301 57.33 C09856 (277.1918, 10775.4)(278.2011, 2613.98) FindByMolecularFeature C16 H24 N2 O2 1
Carolinianine +6.665 Carolinianine [ C16 H24 N2 O2, overall=85.99, db=85.99, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +6.665 + 276.1843 6.665 85.99 C09856 (277.1915, 46957.34)(278.1946, 8424.06) FindByMolecularFeature C16 H24 N2 O2 1
Carolinianine +9.397 Carolinianine [ C16 H24 N2 O2, overall=54.68, db=54.68, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +9.397 + 293.2084 9.397 54.68 C09856 (294.2157, 5485.46)(295.2236, 1788.83) FindByMolecularFeature C16 H24 N2 O2 1
Carpelastofuran Carpelastofuran [ C30 H34 O8, overall=67.88, db=67.88, Lipid ID=LMPK12111524, METLIN ID=49946 ] Carpelastofuran + 539.2519 6.02 67.88 (540.2592, 4848.65)(541.2612, 2024.76) FindByMolecularFeature C30 H34 O8 1 LMPK12111524
Carteolol +4.652 Carteolol [ C16 H24 N2 O3, overall=93.46, db=93.46, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +4.652 + 292.1792 4.652 93.46 C06874 (293.1865, 44985.43)(294.1897, 7980.9)(295.1973, 2005.26) FindByMolecularFeature C16 H24 N2 O3 1
Carteolol +4.893 Carteolol [ C16 H24 N2 O3, overall=81.90, db=81.90, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +4.893 + 292.1791 4.893 81.9 C06874 (293.1864, 11511.06)(294.19, 2521.74) FindByMolecularFeature C16 H24 N2 O3 1
Carteolol +5.291 Carteolol [ C16 H24 N2 O3, overall=79.90, db=79.90, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +5.291 + 292.1793 5.291 79.9 C06874 (293.1865, 12324.47)(294.1879, 2653.89) FindByMolecularFeature C16 H24 N2 O3 1
Carteolol -7.542 Carteolol [ C16 H24 N2 O3, overall=62.20, db=62.20, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol -7.542 - 292.1784 7.542 62.2 C06874 (291.1711, 2908.39)(292.1743, 1039.62) FindByMolecularFeature C16 H24 N2 O3 1
Cartilagineal -3.944 Cartilagineal [ C10 H11 Cl3 O, overall=65.85, db=65.85, CAS ID=53915-35-8, KEGG ID=C17102, METLIN ID=71561 ] 53915-35-8 Cartilagineal -3.944 - 312.0087 3.944 65.85 C17102 (311.0014, 8239.51)(312.0035, 1253.45)(313.0025, 557.47) FindByMolecularFeature C10 H11 Cl3 O 1
Caryoptin -7.185 Caryoptin [ C26 H36 O9, overall=33.97, db=33.97, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ] 50645-63-1 Caryoptin -7.185 - 492.2413 7.185 33.97 C09070 (491.237, 1107.14)(537.2369, 1312.62) FindByMolecularFeature C26 H36 O9 1
Caryoptin -9.055 Caryoptin [ C26 H36 O9, overall=55.50, db=55.50, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ] 50645-63-1 Caryoptin -9.055 - 538.2447 9.055 55.5 C09070 (537.2374, 1915.57)(538.2391, 701.58) FindByMolecularFeature C26 H36 O9 1
Castanospermine +1.393 Castanospermine [ C8 H15 N O4, overall=72.41, db=72.41, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ] 79831-76-8 Castanospermine +1.393 + 207.1118 1.393 72.41 C02256 (190.1087, 24692.31)(191.1109, 3471.61)(208.1181, 5392.41) FindByMolecularFeature C8 H15 N O4 1
Castanospermine +3.516 Castanospermine [ C8 H15 N O4, overall=46.75, db=46.75, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ] 79831-76-8 Castanospermine +3.516 + 172.0741 3.516 46.75 C02256 (190.1078, 2891.8)(362.1827, 1321.96) FindByMolecularFeature C8 H15 N O4 1
Cauloside C Cauloside C [ C41 H66 O13, overall=44.09, db=44.09, CAS ID=20853-58-1, METLIN ID=73571 ] 20853-58-1 Cauloside C - 766.4509 0.888 44.09 (765.4436, 5378.33)(766.4428, 5342.66)(767.4409, 4648.35) FindByMolecularFeature C41 H66 O13 1
Cavinine +3.535 Cavinine [ C18 H21 N O6, overall=67.23, db=67.23, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ] 58189-38-1 Cavinine +3.535 + 347.1374 3.535 67.23 C08524 (348.1446, 17322.97)(349.1492, 6098.96)(350.1547, 1636.43) FindByMolecularFeature C18 H21 N O6 1
Cavinine +6.967 Cavinine [ C18 H21 N O6, overall=80.19, db=80.19, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ] 58189-38-1 Cavinine +6.967 + 347.1367 6.967 80.19 C08524 (717.2568, 1792.71)(348.1446, 6880.61)(349.1474, 1669.03) FindByMolecularFeature C18 H21 N O6 1
CAY10401 -9.663 CAY10401 [ C24 H34 N2 O2, overall=78.59, db=78.59, CAS ID=288862-89-5, METLIN ID=63081 ] 288862-89-5 CAY10401 -9.663 - 428.2669 9.663 78.59 (427.2596, 4003.42)(428.2625, 1240.13) FindByMolecularFeature C24 H34 N2 O2 1
CAY10444 CAY10444 [ C15 H29 N O2 S, overall=64.66, db=64.66, CAS ID=298186-80-8, METLIN ID=44894 ] 298186-80-8 CAY10444 + 287.1937 3.055 64.66 (288.201, 15185.12)(289.1981, 2696.76) FindByMolecularFeature C15 H29 N O2 S 1
CAY10449 CAY10449 [ C19 H21 N3 O2, overall=98.33, db=98.33, METLIN ID=44915 ] CAY10449 + 323.1639 6.59 98.33 (324.1712, 61870.46)(325.1746, 13077.79)(326.1782, 1802.97) FindByMolecularFeature C19 H21 N3 O2 1
CAY10485 -1.586 CAY10485 [ C27 H27 N O7, overall=55.35, db=55.35, CAS ID=615264-62-5, METLIN ID=44934 ] 615264-62-5 CAY10485 -1.586 - 523.1881 1.586 55.35 (522.1808, 2276.16)(523.1829, 735.02) FindByMolecularFeature C27 H27 N O7 1
CAY10492 CAY10492 [ C17 H22 N3 O2, overall=42.98, db=42.98, CAS ID=252978-89-5, METLIN ID=44967 ] 252978-89-5 CAY10492 + 300.1702 10.74 42.98 (323.1602, 1864.93)(301.1773, 2912.02) FindByMolecularFeature C17 H22 N3 O2 1
CAY10492 +3.984 CAY10492 [ C17 H22 N3 O2, overall=26.94, db=26.94, CAS ID=252978-89-5, METLIN ID=44967 ] 252978-89-5 CAY10492 +3.984 + 300.1693 3.984 26.94 (323.1596, 1831.08)(301.1757, 2346.89) FindByMolecularFeature C17 H22 N3 O2 1
CAY10514 CAY10514 [ C20 H28 O4, overall=73.44, db=73.44, CAS ID=868526-38-9, METLIN ID=45155 ] 868526-38-9 CAY10514 + 332.2006 5.665 73.44 (333.2078, 6356.64)(334.2059, 1442.87) FindByMolecularFeature C20 H28 O4 1
CAY10572 CAY10572 [ C12 H11 N3 O, overall=47.50, db=47.50, CAS ID=845714-00-3, METLIN ID=45627 ] 845714-00-3 CAY10572 + 208.1346 5.266 47.5 (231.1242, 2227.44)(439.2573, 1599.64) FindByMolecularFeature C12 H11 N3 O 1
CAY10572 +5.284 CAY10572 [ C12 H11 N3 O, overall=36.61, db=36.61, CAS ID=845714-00-3, METLIN ID=45627 ] 845714-00-3 CAY10572 +5.284 + 230.1164 5.284 36.61 (231.1224, 2192.34)(248.1514, 1610.89) FindByMolecularFeature C12 H11 N3 O 1
CAY10581 CAY10581 [ C22 H21 N O4, overall=68.60, db=68.60, CAS ID=1018340-07-2, METLIN ID=45721 ] 1018340-07-2 CAY10581 + 385.1315 4.081 68.6 (386.1388, 7861.64)(387.142, 1956.62) FindByMolecularFeature C22 H21 N O4 1
CAY10587 CAY10587 [ C18 H16 O2, overall=28.37, db=28.37, CAS ID=1082058-99-8, METLIN ID=45468 ] 1082058-99-8 CAY10587 + 281.1429 3.619 28.37 (282.1502, 3022.08)(283.161, 1033.45) FindByMolecularFeature C18 H16 O2 1
CAY10587 +3.18 CAY10587 [ C18 H16 O2, overall=50.93, db=50.93, CAS ID=1082058-99-8, METLIN ID=45468 ] 1082058-99-8 CAY10587 +3.18 + 264.1126 3.18 50.93 (265.1199, 5779.03)(266.1325, 2391.84) FindByMolecularFeature C18 H16 O2 1
CAY10591 CAY10591 [ C20 H25 N5 O2, overall=47.44, db=47.44, CAS ID=839699-72-8, METLIN ID=45193 ] 839699-72-8 CAY10591 + 402.2404 6.887 47.44 (385.2344, 2219.7)(403.25, 1760.75) FindByMolecularFeature C20 H25 N5 O2 1
CAY10594 -6.649 CAY10594 [ C26 H28 N4 O2, overall=77.69, db=77.69, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -6.649 - 488.2417 6.649 77.69 (487.2344, 3029.26)(488.2391, 967.68) FindByMolecularFeature C26 H28 N4 O2 1
CAY10594 -7.168 CAY10594 [ C26 H28 N4 O2, overall=79.07, db=79.07, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -7.168 - 488.2421 7.168 79.07 (487.2348, 9814.83)(488.2391, 2996.52) FindByMolecularFeature C26 H28 N4 O2 1
CAY10599 CAY10599 [ C38 H41 N O5, overall=62.18, db=62.18, CAS ID=1143573-33-4, METLIN ID=45516 ] 1143573-33-4 CAY10599 + 608.3207 7.511 62.18 (609.3279, 4079.88)(610.3311, 2067.53)(611.3433, 4711.27)(612.347, 2201.4) FindByMolecularFeature C38 H41 N O5 1
CAY10622 +4.118 CAY10622 [ C25 H25 N5 O3, overall=92.46, db=92.46, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 +4.118 + 460.2206 4.118 92.46 (461.2279, 41372.34)(462.2308, 11854.5)(463.2325, 2579.62) FindByMolecularFeature C25 H25 N5 O3 1
CAY10622 +4.528 CAY10622 [ C25 H25 N5 O3, overall=66.70, db=66.70, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 +4.528 + 460.2205 4.528 66.7 (461.2277, 8275.15)(462.2301, 2959.5) FindByMolecularFeature C25 H25 N5 O3 1
CAY10622 +5.533 CAY10622 [ C25 H25 N5 O3, overall=76.55, db=76.55, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 +5.533 + 460.2211 5.533 76.55 (461.2284, 5353.8)(462.2306, 1653.58) FindByMolecularFeature C25 H25 N5 O3 1
CAY10625 -4.854 CAY10625 [ C25 H26 N4 O4, overall=76.94, db=76.94, CAS ID=137346-42-0, METLIN ID=45600 ] 137346-42-0 CAY10625 -4.854 - 446.1961 4.854 76.94 (445.1888, 2578.14)(446.1915, 856.84) FindByMolecularFeature C25 H26 N4 O4 1
CAY10625 -5.152 CAY10625 [ C25 H26 N4 O4, overall=74.06, db=74.06, CAS ID=137346-42-0, METLIN ID=45600 ] 137346-42-0 CAY10625 -5.152 - 506.2175 5.152 74.06 (505.2103, 3514.5)(506.2132, 842.57) FindByMolecularFeature C25 H26 N4 O4 1
CB3717 CB3717 [ C24 H23 N5 O6, overall=66.94, db=66.94, KEGG ID=C11737, METLIN ID=69187 ] CB3717 - 537.1885 1.613 66.94 C11737 (536.1812, 3252.98)(537.1843, 874.79) FindByMolecularFeature C24 H23 N5 O6 1
CCT018159 CCT018159 [ C20 H20 N2 O4, overall=83.10, db=83.10, CAS ID=171009-07-7, METLIN ID=45356 ] 171009-07-7 CCT018159 + 352.1429 7.087 83.1 (375.1313, 3214.97)(353.1503, 10888.68)(354.1535, 2492.9) FindByMolecularFeature C20 H20 N2 O4 1
CCT018159 -7.062 CCT018159 [ C20 H20 N2 O4, overall=81.20, db=81.20, CAS ID=171009-07-7, METLIN ID=45356 ] 171009-07-7 CCT018159 -7.062 - 352.1414 7.062 81.2 (351.1342, 6065.2)(352.1375, 1158.09) FindByMolecularFeature C20 H20 N2 O4 1
Ceanothine B -9.06 Ceanothine B [ C29 H36 N4 O4, overall=72.78, db=72.78, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ] 19471-43-3 Ceanothine B -9.06 - 504.2741 9.06 72.78 C10001 (503.2669, 2875.77)(504.2696, 972.72)(505.2716, 742.28) FindByMolecularFeature C29 H36 N4 O4 1
Cefazolin Cefazolin [ C14 H14 N8 O4 S3, overall=64.64, db=64.64, CAS ID=25953-19-9, KEGG ID=C06880, METLIN ID=535 ] 25953-19-9 Cefazolin - 500.0332 5.034 64.64 C06880 (499.0259, 740.92)(500.0272, 618.79)(501.0279, 963.05) FindByMolecularFeature C14 H14 N8 O4 S3 1
Cefepime Cefepime [ C19 H25 N6 O5 S2, overall=93.15, db=93.15, CAS ID=88040-23-7, KEGG ID=C08111, METLIN ID=4036 ] 88040-23-7 Cefepime + 458.1422 1.622 93.15 C08111 (481.1313, 8683.01)(482.1362, 2099.26)(483.1315, 1137.19)(476.177, 1367.01) FindByMolecularFeature C19 H25 N6 O5 S2 1
Ceftibuten Ceftibuten [ C15 H14 N4 O6 S2, overall=65.05, db=65.05, CAS ID=97519-39-6, KEGG ID=C08117, METLIN ID=66827 ] 97519-39-6 Ceftibuten - 410.0335 5.467 65.05 C08117 (409.0262, 2471.83)(410.0292, 717.41)(411.0256, 1639.43) FindByMolecularFeature C15 H14 N4 O6 S2 1
Cellobiono-1,5-lactone Cellobiono-1,5-lactone [ C12 H20 O11, overall=60.84, db=60.84, CAS ID=52762-22-8, KEGG ID=C01093, METLIN ID=65559 ] 52762-22-8 Cellobiono-1,5-lactone - 340.0994 1.609 60.84 C01093 (339.0921, 3198.73)(340.1003, 690.89)(341.0943, 555.75) FindByMolecularFeature C12 H20 O11 1
Cephabacin F3 Cephabacin F3 [ C32 H51 N11 O13 S, overall=54.74, db=54.74, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 + 829.3379 6.432 54.74 C15824 (830.3451, 3540.3)(831.345, 1710.21) FindByMolecularFeature C32 H51 N11 O13 S 1
Cephabacin F3 +6.485 Cephabacin F3 [ C32 H51 N11 O13 S, overall=78.46, db=78.46, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 +6.485 + 829.3358 6.485 78.46 C15824 (830.3431, 5277.99)(831.3447, 2117.04)(832.3494, 1201.59) FindByMolecularFeature C32 H51 N11 O13 S 1
Cephabacin F3 -6.422 Cephabacin F3 [ C32 H51 N11 O13 S, overall=43.06, db=43.06, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -6.422 - 829.3338 6.422 43.06 C15824 (828.3266, 2143.61)(829.331, 1064.17) FindByMolecularFeature C32 H51 N11 O13 S 1
Cephabacin F3 -6.475 Cephabacin F3 [ C32 H51 N11 O13 S, overall=46.32, db=46.32, KEGG ID=C15824, METLIN ID=71106 ] Cephabacin F3 -6.475 - 829.3347 6.475 46.32 C15824 (828.3274, 2592.96)(829.3306, 1323.17) FindByMolecularFeature C32 H51 N11 O13 S 1
Cephalosporin C Cephalosporin C [ C16 H21 N3 O8 S, overall=94.02, db=94.02, CAS ID=61-24-5, KEGG ID=C00916, METLIN ID=64539 ] 61-24-5 Cephalosporin C - 461.1091 1.717 94.02 C00916 (460.1019, 6925.93)(461.1044, 1573.05)(462.1033, 665.46) FindByMolecularFeature C16 H21 N3 O8 S 1
Cer(d18:1/18:1(11Z)) Cer(d18:1/18:1(11Z)) [ C36 H69 N O3, overall=47.62, db=47.62, METLIN ID=62477, HMP ID=HMDB11774 ] Cer(d18:1/18:1(11Z)) - 623.5484 0.89 47.62 (1246.0803, 1300.75)(622.5416, 10477.3) FindByMolecularFeature C36 H69 N O3 1 HMDB11774
Cer(d18:1/22:0) Cer(d18:1/22:0) [ C40 H79 N O3, overall=47.60, db=47.60, Lipid ID=LMSP02010008, METLIN ID=83708, HMP ID=HMDB04952 ] Cer(d18:1/22:0) - 333.8046 0.893 47.6 (666.6043, 3830.9)(332.7964, 2782.28) FindByMolecularFeature C40 H79 N O3 1 HMDB04952 LMSP02010008
Cer(d18:1/25:0) Cer(d18:1/25:0) [ C43 H85 N O3, overall=46.53, db=46.53, Lipid ID=LMSP02010013, METLIN ID=83713, HMP ID=HMDB04957 ] Cer(d18:1/25:0) - 663.6528 0.881 46.53 (662.6448, 4271.71)(644.6358, 3465.43) FindByMolecularFeature C43 H85 N O3 1 HMDB04957 LMSP02010013
Cerrosillin Cerrosillin [ C19 H18 O6, overall=57.79, db=57.79, Lipid ID=LMPK12110105, METLIN ID=48538 ] Cerrosillin - 342.1129 5.29 57.79 (341.1056, 4503.24)(342.111, 722.74) FindByMolecularFeature C19 H18 O6 1 LMPK12110105
Chaksine Chaksine [ C22 H38 N6 O4, overall=39.73, db=39.73, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ] 486-53-3 Chaksine + 450.2968 9.913 39.73 C09940 (473.2866, 1908.69)(451.3029, 1392.66) FindByMolecularFeature C22 H38 N6 O4 1
Chaksine -6.809 Chaksine [ C22 H38 N6 O4, overall=78.76, db=78.76, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ] 486-53-3 Chaksine -6.809 - 510.3172 6.809 78.76 C09940 (509.3099, 3153.27)(510.3135, 935.08) FindByMolecularFeature C22 H38 N6 O4 1
Chalcolactone Chalcolactone [ C20 H30 O5, overall=66.57, db=66.57, KEGG ID=C18848, METLIN ID=72610 ] Chalcolactone - 350.2084 6.312 66.57 C18848 (349.2011, 3157.06)(350.2041, 1030.61) FindByMolecularFeature C20 H30 O5 1
Chamanetin Chamanetin [ C22 H18 O5, overall=57.52, db=57.52, Lipid ID=LMPK12140147, METLIN ID=52636 ] Chamanetin - 362.113 2.261 57.52 (361.1057, 2641.65)(362.1073, 754.37) FindByMolecularFeature C22 H18 O5 1 LMPK12140147
Chamissonolide Chamissonolide [ C17 H24 O6, overall=62.21, db=62.21, CAS ID=78853-98-2, METLIN ID=73573 ] 78853-98-2 Chamissonolide + 346.1377 3.105 62.21 (347.145, 11049.29)(348.1495, 3332.79) FindByMolecularFeature C17 H24 O6 1
Chavicol +10.146 Chavicol [ C9 H10 O, overall=85.04, db=85.04, CAS ID=501-92-8, KEGG ID=C16930, METLIN ID=71442 ] 501-92-8 Chavicol +10.146 + 134.0735 10.146 85.04 C16930 (135.0808, 18514.1)(136.0842, 2293.52) FindByMolecularFeature C9 H10 O 1
Chenodeoxycholic acid 3-sulfate -8.261 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=94.29, db=94.29, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -8.261 - 472.248 8.261 94.29 (471.2407, 25142.56)(472.2441, 6932.02)(473.243, 2201.3) FindByMolecularFeature C24 H40 O7 S 1 LMST05020024
Chlordiazepoxide Chlordiazepoxide [ C16 H14 Cl N3 O, overall=47.45, db=47.45, CAS ID=58-25-3, KEGG ID=C06901, METLIN ID=1679 ] 58-25-3 Chlordiazepoxide + 299.0824 1.244 47.45 C06901 (282.0793, 3740.46)(300.0896, 7122.79) FindByMolecularFeature C16 H14 Cl N3 O 1
Chlorfensulphide Chlorfensulphide [ C12 H6 Cl4 N2 S, overall=22.42, db=22.42, CAS ID=2274-74-0, KEGG ID=C19025, METLIN ID=72776 ] 2274-74-0 Chlorfensulphide + 349.8998 0.883 22.42 C19025 (372.8895, 4692.8)(700.805, 6414.59) FindByMolecularFeature C12 H6 Cl4 N2 S 1
Chlorflavonin Chlorflavonin [ C18 H15 Cl O7, overall=72.13, db=72.13, Lipid ID=LMPK12113075, KEGG ID=C10027, METLIN ID=51487 ] Chlorflavonin - 378.0514 3.263 72.13 C10027 (377.0442, 3972.11)(378.05, 625.78)(379.0403, 1842.64) FindByMolecularFeature C18 H15 Cl O7 1 LMPK12113075
Chlormadinone acetate -10.532 Chlormadinone acetate [ C23 H29 Cl O4, overall=79.51, db=79.51, CAS ID=302-22-7, KEGG ID=C12729, METLIN ID=69476 ] 302-22-7 Chlormadinone acetate -10.532 - 450.1802 10.532 79.51 C12729 (449.173, 2296.59)(450.1741, 662.03)(451.1708, 756.67) FindByMolecularFeature C23 H29 Cl O4 1
Chlormezanone Chlormezanone [ C11 H12 Cl N O3 S, overall=44.97, db=44.97, CAS ID=88-77-3, KEGG ID=D00268, METLIN ID=44517 ] 88-77-3 Chlormezanone - 273.0229 0.964 44.97 D00268 (272.0183, 1897.75)(318.02, 3508.54) FindByMolecularFeature C11 H12 Cl N O3 S 1
Chloromebuform +8.103 Chloromebuform [ C13 H19 Cl N2, overall=25.28, db=25.28, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ] 37407-77-5 Chloromebuform +8.103 + 238.1212 8.103 25.28 C19037 (261.1107, 2999.0)(239.1283, 3314.12) FindByMolecularFeature C13 H19 Cl N2 1
Chlorphoxim Chlorphoxim [ C12 H14 Cl N2 O3 P S, overall=49.75, db=49.75, CAS ID=14816-20-7, KEGG ID=C18969, METLIN ID=72728 ] 14816-20-7 Chlorphoxim - 378.0189 5.265 49.75 C18969 (377.0116, 4641.62)(378.014, 974.61) FindByMolecularFeature C12 H14 Cl N2 O3 P S 1
Chlorquinaldol Chlorquinaldol [ C10 H7 Cl2 N O, overall=37.82, db=37.82, CAS ID=72-80-0, METLIN ID=43894 ] 72-80-0 Chlorquinaldol - 287.0091 3.897 37.82 (286.0018, 6660.37)(287.0067, 1138.62) FindByMolecularFeature C10 H7 Cl2 N O 1
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=54.71, db=54.71, Lipid ID=LMST01010348, METLIN ID=83949 ] cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside + 546.3956 12.256 54.71 (547.4029, 4698.1)(548.4059, 1277.67) FindByMolecularFeature C33 H54 O6 1 LMST01010348
cholesta-5,7,8(14),22E-tetraen-3-one cholesta-5,7,8(14),22E-tetraen-3-one [ C27 H38 O, overall=73.75, db=73.75, Lipid ID=LMST01010295, METLIN ID=83897 ] cholesta-5,7,8(14),22E-tetraen-3-one + 395.319 8.324 73.75 (396.3263, 4239.26)(397.3271, 1437.58) FindByMolecularFeature C27 H38 O 1 LMST01010295
Cholic acid glucuronide +6.165 Cholic acid glucuronide [ C30 H48 O11, overall=52.85, db=52.85, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +6.165 + 606.3041 6.165 52.85 (607.3114, 4281.21)(608.3158, 1937.19) FindByMolecularFeature C30 H48 O11 1 LMST05010044
Cholic acid glucuronide +6.723 Cholic acid glucuronide [ C30 H48 O11, overall=49.45, db=49.45, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +6.723 + 606.3043 6.723 49.45 (607.3116, 3267.55)(608.3183, 1229.14) FindByMolecularFeature C30 H48 O11 1 LMST05010044
Cholic acid glucuronide +6.954 Cholic acid glucuronide [ C30 H48 O11, overall=25.12, db=25.12, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +6.954 + 624.3171 6.954 25.12 (607.3131, 2069.14)(625.3254, 1476.55) FindByMolecularFeature C30 H48 O11 1 LMST05010044
Cholic acid glucuronide +7.728 Cholic acid glucuronide [ C30 H48 O11, overall=38.93, db=38.93, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +7.728 + 606.305 7.728 38.93 (607.3123, 2740.76)(608.3169, 1756.72) FindByMolecularFeature C30 H48 O11 1 LMST05010044
Cholic acid glucuronide -6.616 Cholic acid glucuronide [ C30 H48 O11, overall=67.30, db=67.30, CAS ID=76060-22-5, KEGG ID=C03033, METLIN ID=6714, HMP ID=HMDB02577 ] 76060-22-5 Cholic acid glucuronide -6.616 - 644.3406 6.616 67.3 C03033 (643.3333, 3686.36)(644.3351, 1501.37) FindByMolecularFeature C30 H48 O11 1 HMDB02577
Choline Choline [ C5 H14 N O, overall=84.04, db=84.04, CAS ID=62-49-7, KEGG ID=C00114, METLIN ID=56, HMP ID=HMDB00097 ] 62-49-7 Choline + 86.073 1.278 84.04 C00114 (87.0804, 1111.14)(104.1068, 28600.44)(105.1104, 2553.22) FindByMolecularFeature C5 H14 N O 1 HMDB00097
Choline sulfate +1.175 Choline sulfate [ C5 H14 N O4 S, overall=24.04, db=24.04, CAS ID=4858-96-2, KEGG ID=C00919, METLIN ID=63302 ] 4858-96-2 Choline sulfate +1.175 + 161.0713 1.175 24.04 C00919 (184.0613, 4137.2)(162.0761, 1305.6) FindByMolecularFeature C5 H14 N O4 S 1
Chorismic acid Chorismic acid [ C10 H10 O6, overall=47.31, db=47.31, CAS ID=617-12-9, KEGG ID=C00251, METLIN ID=368 ] 617-12-9 Chorismic acid + 243.0754 1.16 47.31 C00251 (244.0813, 1857.64)(261.111, 1429.8) FindByMolecularFeature C10 H10 O6 1
Chrysanthellin A Chrysanthellin A [ C58 H94 O25, overall=59.68, db=59.68, CAS ID=73039-13-1, METLIN ID=44396 ] 73039-13-1 Chrysanthellin A + 1207.6345 9.256 59.68 (1208.6418, 28087.89)(1209.6503, 25686.47)(1210.6555, 15162.81) FindByMolecularFeature C58 H94 O25 1
CI Acid Orange 20 CI Acid Orange 20 [ C16 H12 N2 O4 S, overall=73.46, db=73.46, CAS ID=523-44-4, KEGG ID=C19371, METLIN ID=73074 ] 523-44-4 CI Acid Orange 20 + 345.0783 4.381 73.46 C19371 (346.0856, 17722.22)(347.0889, 3907.41) FindByMolecularFeature C16 H12 N2 O4 S 1
CI Acid Orange 3 CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=53.28, db=53.28, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ] 6373-74-6 CI Acid Orange 3 - 430.0552 3.498 53.28 C19370 (429.0479, 3664.94)(430.0512, 893.83) FindByMolecularFeature C18 H14 N4 O7 S 1
CI Acid Orange 3 -3.857 CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=58.93, db=58.93, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ] 6373-74-6 CI Acid Orange 3 -3.857 - 430.0556 3.857 58.93 C19370 (429.0484, 9975.77)(430.0513, 2168.37) FindByMolecularFeature C18 H14 N4 O7 S 1
CI Pigment Red 3 CI Pigment Red 3 [ C17 H13 N3 O3, overall=60.78, db=60.78, CAS ID=2425-85-6, KEGG ID=C19373, METLIN ID=73076 ] 2425-85-6 CI Pigment Red 3 - 353.1021 4.723 60.78 C19373 (352.0948, 3051.0)(353.0977, 719.85)(354.0933, 1113.96) FindByMolecularFeature C17 H13 N3 O3 1
Cichoriin Cichoriin [ C15 H16 O9, overall=79.11, db=79.11, CAS ID=531-58-8, KEGG ID=C09206, METLIN ID=67515 ] 531-58-8 Cichoriin + 362.0627 1.044 79.11 C09206 (363.07, 8488.59)(364.0723, 1349.32) FindByMolecularFeature C15 H16 O9 1
Cichoriin +1.198 Cichoriin [ C15 H16 O9, overall=75.30, db=75.30, CAS ID=531-58-8, KEGG ID=C09206, METLIN ID=67515 ] 531-58-8 Cichoriin +1.198 + 362.062 1.198 75.3 C09206 (363.0692, 6901.8)(364.0728, 1584.78) FindByMolecularFeature C15 H16 O9 1
Cichoriin +1.365 Cichoriin [ C15 H16 O9, overall=80.81, db=80.81, CAS ID=531-58-8, KEGG ID=C09206, METLIN ID=67515 ] 531-58-8 Cichoriin +1.365 + 362.062 1.365 80.81 C09206 (363.0692, 10613.14)(364.0723, 1344.62) FindByMolecularFeature C15 H16 O9 1
Cilastatin Cilastatin [ C16 H26 N2 O5 S, overall=47.19, db=47.19, CAS ID=82009-34-5, KEGG ID=C01675, METLIN ID=785 ] 82009-34-5 Cilastatin + 179.0789 1.395 47.19 C01675 (180.0871, 1468.73)(359.1639, 1627.16) FindByMolecularFeature C16 H26 N2 O5 S 1
Cilazapril Cilazapril [ C22 H31 N3 O5, overall=61.10, db=61.10, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ] 92077-78-6 Cilazapril + 417.226 5.758 61.1 C11693 (418.2332, 4549.66)(419.2353, 1908.58) FindByMolecularFeature C22 H31 N3 O5 1
Cilazapril +6.031 Cilazapril [ C22 H31 N3 O5, overall=28.53, db=28.53, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ] 92077-78-6 Cilazapril +6.031 + 217.1294 6.031 28.53 C11693 (218.1381, 2965.2)(435.2633, 3831.12) FindByMolecularFeature C22 H31 N3 O5 1
Cilazapril +6.283 Cilazapril [ C22 H31 N3 O5, overall=66.90, db=66.90, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ] 92077-78-6 Cilazapril +6.283 + 417.2263 6.283 66.9 C11693 (418.2336, 5845.49)(419.2373, 2218.4) FindByMolecularFeature C22 H31 N3 O5 1
Cimetidine +1.621 Cimetidine [ C10 H16 N6 S, overall=20.76, db=20.76, CAS ID=51481-61-9, KEGG ID=D00295, METLIN ID=1755 ] 51481-61-9 Cimetidine +1.621 + 235.0938 1.621 20.76 D00295 (236.1025, 2338.18)(253.1261, 2597.52) FindByMolecularFeature C10 H16 N6 S 1
Cinchonidinone Cinchonidinone [ C19 H20 N2 O, overall=72.96, db=72.96, KEGG ID=C16846, METLIN ID=71382 ] Cinchonidinone + 314.1416 6.219 72.96 C16846 (315.1489, 14839.36)(316.1518, 3105.34) FindByMolecularFeature C19 H20 N2 O 1
Cinchonidinone +6.263 Cinchonidinone [ C19 H20 N2 O, overall=76.24, db=76.24, KEGG ID=C16846, METLIN ID=71382 ] Cinchonidinone +6.263 + 292.1598 6.263 76.24 C16846 (315.1486, 15315.26)(316.1513, 3202.1)(607.3116, 4269.08) FindByMolecularFeature C19 H20 N2 O 1
Cinnamaldehyde Cinnamaldehyde [ C9 H8 O, overall=7.64, db=7.64, CAS ID=104-55-2, KEGG ID=C00903, METLIN ID=6931, HMP ID=HMDB03441 ] 104-55-2 Cinnamaldehyde + 132.0559 3.51 7.64 C00903 (155.0457, 1581.22)(265.1186, 1972.26) FindByMolecularFeature C9 H8 O 1 HMDB03441
Cinnamodial Cinnamodial [ C17 H24 O5, overall=43.00, db=43.00, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ] 23599-45-3 Cinnamodial + 308.1655 3.003 43 C09638 (331.1552, 2696.54)(309.1729, 3779.32)(310.171, 1827.38)(326.1979, 1445.68) FindByMolecularFeature C17 H24 O5 1
Cinnamodial +5.355 Cinnamodial [ C17 H24 O5, overall=66.20, db=66.20, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ] 23599-45-3 Cinnamodial +5.355 + 308.1603 5.355 66.2 C09638 (309.1676, 6768.4)(310.172, 1684.25) FindByMolecularFeature C17 H24 O5 1
Cinncassiol C1 Cinncassiol C1 [ C20 H28 O7, overall=66.54, db=66.54, KEGG ID=C17643, METLIN ID=71839 ] Cinncassiol C1 - 380.1858 5.042 66.54 C17643 (379.1785, 2662.13)(380.1819, 711.53) FindByMolecularFeature C20 H28 O7 1
Cinncassiol C1 +4.61 Cinncassiol C1 [ C20 H28 O7, overall=67.64, db=67.64, KEGG ID=C17643, METLIN ID=71839 ] Cinncassiol C1 +4.61 + 380.1851 4.61 67.64 C17643 (363.1847, 1562.45)(381.1919, 7385.32)(382.1951, 2350.64) FindByMolecularFeature C20 H28 O7 1
Cinncassiol E +4.609 Cinncassiol E [ C20 H30 O8, overall=81.53, db=81.53, KEGG ID=C17659, METLIN ID=71845 ] Cinncassiol E +4.609 + 398.1946 4.609 81.53 C17659 (421.186, 1882.46)(399.203, 2418.25)(416.228, 12125.13)(417.2308, 2969.48) FindByMolecularFeature C20 H30 O8 1
Cinobufagin Cinobufagin [ C26 H34 O6, overall=61.66, db=61.66, CAS ID=470-37-1, KEGG ID=C16931, METLIN ID=71443 ] 470-37-1 Cinobufagin + 453.2266 8.176 61.66 C16931 (454.2359, 3841.64)(907.4593, 8459.13)(908.4637, 4613.76)(909.4715, 4820.22)(910.4775, 2049.66) FindByMolecularFeature C26 H34 O6 1
Cinobufagin +8.272 Cinobufagin [ C26 H34 O6, overall=78.80, db=78.80, CAS ID=470-37-1, KEGG ID=C16931, METLIN ID=71443 ] 470-37-1 Cinobufagin +8.272 + 453.2263 8.272 78.8 C16931 (454.2336, 2846.45)(455.2388, 1796.07)(907.4597, 6619.11)(908.4633, 3784.33)(909.4697, 2227.33) FindByMolecularFeature C26 H34 O6 1
cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate [ C7 H8 O5, overall=83.65, db=83.65, KEGG ID=C18318, METLIN ID=72153 ] cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate - 172.0371 3.302 83.65 C18318 (171.0298, 8517.79)(172.0331, 945.24) FindByMolecularFeature C7 H8 O5 1
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene [ C11 H12 O2, overall=47.61, db=47.61, CAS ID=127926-10-7, KEGG ID=C14102, METLIN ID=69797 ] 127926-10-7 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene + 176.0837 3.471 47.61 C14102 (199.073, 3881.43)(353.1741, 1093.65) FindByMolecularFeature C11 H12 O2 1
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene [ C12 H10 O2 S, overall=32.71, db=32.71, KEGG ID=C06721, METLIN ID=66503 ] cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene - 218.0381 0.96 32.71 C06721 (217.0309, 8606.36)(277.0498, 821.25) FindByMolecularFeature C12 H10 O2 S 1
cis-2,3-Dihydroxy-2,3-dihydro-p-cumate cis-2,3-Dihydroxy-2,3-dihydro-p-cumate [ C10 H14 O4, overall=61.52, db=61.52, KEGG ID=C06579, METLIN ID=66436 ] cis-2,3-Dihydroxy-2,3-dihydro-p-cumate - 198.0892 5.651 61.52 C06579 (197.0819, 4011.58)(198.084, 973.94) FindByMolecularFeature C10 H14 O4 1
cis-2-Carboxycyclohexyl-acetic acid -1.39 cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=47.12, db=47.12, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid -1.39 - 116.0469 1.39 47.12 C14112 (231.0871, 1307.72)(115.039, 920.96) FindByMolecularFeature C9 H14 O4 1
cis-2-Carboxycyclohexyl-acetic acid -3.052 cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=86.56, db=86.56, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid -3.052 - 232.0945 3.052 86.56 C14112 (231.0872, 40568.18)(232.0907, 4322.55) FindByMolecularFeature C9 H14 O4 1
cis-2-Carboxycyclohexyl-acetic acid -3.314 cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=98.80, db=98.80, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid -3.314 - 232.0945 3.314 98.8 C14112 (231.0872, 88048.98)(232.0902, 8775.56)(233.0919, 1801.49) FindByMolecularFeature C9 H14 O4 1
cis-2-Carboxycyclohexyl-acetic acid -4.093 cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=86.16, db=86.16, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid -4.093 - 232.0945 4.093 86.16 C14112 (231.0872, 15312.19)(232.0909, 1847.17) FindByMolecularFeature C9 H14 O4 1
cis-2-Carboxycyclohexyl-acetic acid -4.457 cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=47.05, db=47.05, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid -4.457 - 186.0887 4.457 47.05 C14112 (431.1905, 1373.89)(185.0816, 2527.55) FindByMolecularFeature C9 H14 O4 1
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=54.75, db=54.75, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol + 184.0741 3.304 54.75 C11456 (185.0814, 7718.46)(186.083, 2677.22) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +5.168 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=66.48, db=66.48, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol +5.168 + 184.0713 5.168 66.48 C11456 (207.0605, 14478.75)(208.0635, 1822.85)(185.0786, 20735.96)(186.0829, 2349.15)(202.1052, 6667.26) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -3.704 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=85.18, db=85.18, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -3.704 - 230.0788 3.704 85.18 C11456 (229.0716, 7211.46)(230.0742, 850.97) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.058 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=85.58, db=85.58, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.058 - 184.0737 4.058 85.58 C11456 (183.0664, 4260.27)(184.0694, 513.03) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.245 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=86.52, db=86.52, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.245 - 230.0789 4.245 86.52 C11456 (229.0716, 47351.45)(230.075, 4855.44) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.337 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=47.45, db=47.45, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.337 - 184.0732 4.337 47.45 C11456 (427.1598, 2703.09)(183.0661, 3248.61) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.478 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=84.96, db=84.96, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.478 - 230.0788 4.478 84.96 C11456 (229.0715, 7936.59)(230.0756, 1005.22) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.7 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=70.12, db=70.12, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -4.7 - 230.0785 4.7 70.12 C11456 (229.0712, 4215.49)(230.0742, 825.98) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.009 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=47.62, db=47.62, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.009 - 184.073 5.009 47.62 C11456 (183.0663, 2030.25)(243.0852, 936.93) FindByMolecularFeature C9 H12 O4 1
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.152 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=84.15, db=84.15, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -5.152 - 184.0734 5.152 84.15 C11456 (183.0661, 9901.44)(184.0702, 1245.04) FindByMolecularFeature C9 H12 O4 1
cis-5,8,11,14-eicosatetraynoyl ethanolamide cis-5,8,11,14-eicosatetraynoyl ethanolamide [ C22 H29 N O2, overall=38.84, db=38.84, Lipid ID=LMFA08040014, METLIN ID=75538 ] cis-5,8,11,14-eicosatetraynoyl ethanolamide + 339.2162 4.371 38.84 (362.207, 1757.25)(340.2231, 6179.74)(341.2231, 1683.62) FindByMolecularFeature C22 H29 N O2 1 LMFA08040014
cis-ACCP cis-ACCP [ C7 H15 N2 O4 P, overall=44.94, db=44.94, CAS ID=777075-44-2, METLIN ID=45355 ] 777075-44-2 cis-ACCP + 222.0776 3.674 44.94 (245.0662, 1602.32)(223.085, 4244.36) FindByMolecularFeature C7 H15 N2 O4 P 1
cis-ACCP +1.333 cis-ACCP [ C7 H15 N2 O4 P, overall=45.05, db=45.05, CAS ID=777075-44-2, METLIN ID=45355 ] 777075-44-2 cis-ACCP +1.333 + 222.0757 1.333 45.05 (245.0654, 2406.27)(240.1093, 2035.66) FindByMolecularFeature C7 H15 N2 O4 P 1
cis-ACCP -3.372 cis-ACCP [ C7 H15 N2 O4 P, overall=58.93, db=58.93, CAS ID=777075-44-2, METLIN ID=45355 ] 777075-44-2 cis-ACCP -3.372 - 268.0823 3.372 58.93 (267.075, 2885.19)(268.0789, 863.24) FindByMolecularFeature C7 H15 N2 O4 P 1
cis-Caryophyllene +10.665 cis-Caryophyllene [ C14 H22, overall=80.22, db=80.22, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +10.665 + 190.1726 10.665 80.22 (191.1799, 6787.97)(192.1838, 1358.53) FindByMolecularFeature C14 H22 1
cis-Jasmone cis-Jasmone [ C11 H16 O, overall=77.34, db=77.34, Lipid ID=LMFA02020009, KEGG ID=C08490, METLIN ID=36077 ] cis-Jasmone + 186.1012 1.562 77.34 C08490 (187.1085, 9562.44)(188.1142, 1418.0) FindByMolecularFeature C11 H16 O 1 LMFA02020009
Cisplatin Cisplatin [ Cl2 H4 N2 Pt, overall=49.39, db=49.39, CAS ID=15663-27-1, KEGG ID=C06911, METLIN ID=569 ] 15663-27-1 Cisplatin - 291.9348 5.265 49.39 C06911 (290.9275, 5139.54)(291.9302, 797.76)(292.9244, 3286.91) FindByMolecularFeature Cl2 H4 N2 Pt 1
cis-stilbene oxide cis-stilbene oxide [ C14 H12 O, overall=47.58, db=47.58, Lipid ID=LMPK13090030, KEGG ID=C16014, METLIN ID=53257 ] cis-stilbene oxide + 179.0607 1.396 47.58 C16014 (180.066, 2078.46)(197.096, 2744.0) FindByMolecularFeature C14 H12 O 1 LMPK13090030
cis-stilbene oxide +1.62 cis-stilbene oxide [ C14 H12 O, overall=32.80, db=32.80, Lipid ID=LMPK13090030, KEGG ID=C16014, METLIN ID=53257 ] cis-stilbene oxide +1.62 + 196.086 1.62 32.8 C16014 (197.0942, 3544.85)(214.1186, 2886.7) FindByMolecularFeature C14 H12 O 1 LMPK13090030
cis-Zeatin +1.033 cis-Zeatin [ C10 H13 N5 O, overall=66.98, db=66.98, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +1.033 + 219.1124 1.033 66.98 C15545 (220.1197, 5460.47)(221.1209, 1266.32) FindByMolecularFeature C10 H13 N5 O 1
cis-Zeatin +3.393 cis-Zeatin [ C10 H13 N5 O, overall=80.76, db=80.76, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +3.393 + 219.1119 3.393 80.76 C15545 (242.1023, 9828.74)(243.0999, 4801.24)(220.1187, 22669.65)(221.1236, 3012.4) FindByMolecularFeature C10 H13 N5 O 1
Citalopram propionic acid Citalopram propionic acid [ C18 H14 F N O3, overall=41.69, db=41.69, KEGG ID=C16610, METLIN ID=71261 ] Citalopram propionic acid + 328.1207 3.712 41.69 C16610 (329.128, 3178.79)(330.1411, 1554.37) FindByMolecularFeature C18 H14 F N O3 1
Citalopram-N-Oxide Citalopram-N-Oxide [ C20 H21 F N2 O2, overall=57.10, db=57.10, CAS ID=63284-72-0, KEGG ID=C16607, METLIN ID=1784 ] 63284-72-0 Citalopram-N-Oxide + 340.1551 3.048 57.1 C16607 (363.1447, 6853.92)(364.1538, 2049.99)(358.1879, 3999.4) FindByMolecularFeature C20 H21 F N2 O2 1
Citalopram-N-Oxide +3.71 Citalopram-N-Oxide [ C20 H21 F N2 O2, overall=56.24, db=56.24, CAS ID=63284-72-0, KEGG ID=C16607, METLIN ID=1784 ] 63284-72-0 Citalopram-N-Oxide +3.71 + 340.1591 3.71 56.24 C16607 (341.1664, 3023.48)(342.1673, 1318.29) FindByMolecularFeature C20 H21 F N2 O2 1
clemastine clemastine [ C21 H26 Cl N O, overall=45.27, db=45.27, CAS ID=14976-57-9, KEGG ID=C06913, METLIN ID=3962 ] 14976-57-9 clemastine + 343.1707 1.397 45.27 C06913 (366.1591, 1305.38)(361.205, 4281.1) FindByMolecularFeature C21 H26 Cl N O 1
Clitidine Clitidine [ C11 H14 N2 O6, overall=51.16, db=51.16, CAS ID=63592-84-7, KEGG ID=C19977, METLIN ID=73464 ] 63592-84-7 Clitidine - 316.0875 0.938 51.16 C19977 (315.0802, 5847.08)(316.0837, 1177.56) FindByMolecularFeature C11 H14 N2 O6 1
Clofazimine -8.446 Clofazimine [ C27 H22 Cl2 N4, overall=70.16, db=70.16, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ] 2030-63-9 Clofazimine -8.446 - 532.1429 8.446 70.16 C06915 (531.1356, 2212.87)(532.1369, 809.74)(533.1347, 1522.41) FindByMolecularFeature C27 H22 Cl2 N4 1
CMP-N-acetylneuraminic acid CMP-N-acetylneuraminic acid [ C20 H31 N4 O16 P, overall=54.82, db=54.82, CAS ID=3063-71-6, KEGG ID=C00128, METLIN ID=434, HMP ID=HMDB01176 ] 3063-71-6 CMP-N-acetylneuraminic acid - 674.1714 3.299 54.82 C00128 (673.1641, 3045.08)(674.1678, 1047.0) FindByMolecularFeature C20 H31 N4 O16 P 1 HMDB01176
Cocaine +5.45 Cocaine [ C17 H21 N O4, overall=62.56, db=62.56, CAS ID=50-36-2, KEGG ID=C01416, METLIN ID=1903 ] 50-36-2 Cocaine +5.45 + 320.1736 5.45 62.56 C01416 (321.1809, 6509.27)(322.185, 2289.24) FindByMolecularFeature C17 H21 N O4 1
Codeine Codeine [ C18 H21 N O3, overall=66.06, db=66.06, CAS ID=76-57-3, KEGG ID=C06174, METLIN ID=498, HMP ID=HMDB04995 ] 76-57-3 Codeine + 299.1534 8.211 66.06 C06174 (300.1607, 5226.47)(301.1629, 1579.74) FindByMolecularFeature C18 H21 N O3 1 HMDB04995
Coformycin Coformycin [ C11 H16 N4 O5, overall=43.65, db=43.65, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ] 11033-22-0 Coformycin - 284.1095 1.608 43.65 C01677 (283.1022, 4706.3)(284.1015, 943.43) FindByMolecularFeature C11 H16 N4 O5 1
Coformycin +1.13 Coformycin [ C11 H16 N4 O5, overall=45.80, db=45.80, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ] 11033-22-0 Coformycin +1.13 + 306.0954 1.13 45.8 C01677 (289.0936, 1516.46)(307.102, 3675.34) FindByMolecularFeature C11 H16 N4 O5 1
Coformycin -1.388 Coformycin [ C11 H16 N4 O5, overall=61.87, db=61.87, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ] 11033-22-0 Coformycin -1.388 - 284.1102 1.388 61.87 C01677 (283.1029, 4313.03)(284.1093, 897.64) FindByMolecularFeature C11 H16 N4 O5 1
Coixinden B Coixinden B [ C13 H14 O4, overall=64.76, db=64.76, KEGG ID=C17917, METLIN ID=71942 ] Coixinden B - 234.0923 4.26 64.76 C17917 (233.085, 15013.04)(234.0882, 1836.38)(235.0816, 723.55) FindByMolecularFeature C13 H14 O4 1
Confertifolin +5.181 Confertifolin [ C15 H22 O2, overall=84.21, db=84.21, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ] 1811-23-0 Confertifolin +5.181 + 234.1623 5.181 84.21 C09376 (217.1591, 5133.35)(235.1696, 42184.02)(236.1739, 7484.81) FindByMolecularFeature C15 H22 O2 1
Convalloside Convalloside [ C35 H52 O15, overall=72.54, db=72.54, CAS ID=13473-51-3, KEGG ID=C19986, METLIN ID=73473 ] 13473-51-3 Convalloside - 735.3337 8.336 72.54 C19986 (1469.661, 2193.85)(1470.6635, 1646.39)(1471.6643, 1360.22)(734.3259, 1477.4)(735.327, 935.68) FindByMolecularFeature C35 H52 O15 1
Convolamine +7.08 Convolamine [ C17 H23 N O4, overall=41.28, db=41.28, CAS ID=500-56-1, KEGG ID=C10854, METLIN ID=68632 ] 500-56-1 Convolamine +7.08 + 305.1647 7.08 41.28 C10854 (328.1515, 1721.17)(306.1727, 3605.19)(307.1861, 593.73) FindByMolecularFeature C17 H23 N O4 1
Copalliferol B -6.885 Copalliferol B [ C42 H32 O9, overall=60.22, db=60.22, CAS ID=104380-52-1, KEGG ID=C10252, METLIN ID=68200 ] 104380-52-1 Copalliferol B -6.885 - 680.2056 6.885 60.22 C10252 (679.1983, 2296.49)(680.2007, 1029.52)(681.1959, 1023.53) FindByMolecularFeature C42 H32 O9 1
Coprine Coprine [ C8 H14 N2 O4, overall=47.28, db=47.28, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ] 58919-61-2 Coprine + 202.0959 2.311 47.28 C08271 (225.0886, 1409.1)(203.1029, 10119.88) FindByMolecularFeature C8 H14 N2 O4 1
Coproporphyrin I Coproporphyrin I [ C36 H38 N4 O8, overall=66.68, db=66.68, CAS ID=, KEGG ID=C05769, METLIN ID=63931 ] Coproporphyrin I + 654.2688 8.74 66.68 C05769 (655.2761, 3939.53)(656.281, 1813.5) FindByMolecularFeature C36 H38 N4 O8 1
Coriose Coriose [ C7 H14 O7, overall=46.33, db=46.33, CAS ID=13059-96-6, KEGG ID=C19612, METLIN ID=73263 ] 13059-96-6 Coriose + 210.0744 1.003 46.33 C19612 (233.0637, 8677.61)(228.1073, 2002.61) FindByMolecularFeature C7 H14 O7 1
Coronatine Coronatine [ C18 H25 N O4, overall=64.90, db=64.90, CAS ID=62251-96-1, KEGG ID=C16790, METLIN ID=71344 ] 62251-96-1 Coronatine + 319.1794 4.906 64.9 C16790 (320.1866, 4808.64)(321.1887, 1547.31) FindByMolecularFeature C18 H25 N O4 1
Coronene Coronene [ C24 H12, overall=65.12, db=65.12, CAS ID=191-07-1, KEGG ID=C19375, METLIN ID=73078 ] 191-07-1 Coronene - 360.1126 7.522 65.12 C19375 (359.1053, 3556.72)(360.1084, 1010.86) FindByMolecularFeature C24 H12 1
Cortancyl Cortancyl [ C23 H28 O6, overall=75.26, db=75.26, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ] 125-10-0 Cortancyl - 400.1906 6.867 75.26 C14668 (399.1836, 960.78)(445.1887, 4356.71)(446.1904, 1434.93)(447.19, 586.82) FindByMolecularFeature C23 H28 O6 1
Cortancyl +3.815 Cortancyl [ C23 H28 O6, overall=65.52, db=65.52, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ] 125-10-0 Cortancyl +3.815 + 400.1914 3.815 65.52 C14668 (401.1986, 20371.25)(402.2011, 4277.63) FindByMolecularFeature C23 H28 O6 1
Cortisol 21-acetate Cortisol 21-acetate [ C23 H32 O6, overall=71.91, db=71.91, Lipid ID=LMST02030093, CAS ID=42016-02-4, KEGG ID=C02821, METLIN ID=41869 ] 42016-02-4 Cortisol 21-acetate + 404.2203 6.89 71.91 C02821 (387.217, 3731.21)(388.229, 1370.79)(405.2276, 6910.93)(406.2312, 2336.64) FindByMolecularFeature C23 H32 O6 1 LMST02030093
Cortisol 21-acetate +1.03 Cortisol 21-acetate [ C23 H32 O6, overall=72.48, db=72.48, Lipid ID=LMST02030093, CAS ID=42016-02-4, KEGG ID=C02821, METLIN ID=41869 ] 42016-02-4 Cortisol 21-acetate +1.03 + 404.2216 1.03 72.48 C02821 (405.2289, 5115.47)(406.2277, 1277.68) FindByMolecularFeature C23 H32 O6 1 LMST02030093
Cortisone acetate Cortisone acetate [ C23 H30 O6, overall=62.41, db=62.41, Lipid ID=LMST02030120, CAS ID=50-04-4, KEGG ID=C08173, METLIN ID=3968 ] 50-04-4 Cortisone acetate - 402.2074 6.337 62.41 C08173 (401.2001, 3620.07)(402.2016, 975.33) FindByMolecularFeature C23 H30 O6 1 LMST02030120
Corymbosin Corymbosin [ C19 H18 O7, overall=92.04, db=92.04, Lipid ID=LMPK12111069, METLIN ID=49496 ] Corymbosin + 375.132 3.547 92.04 (376.1392, 25791.81)(377.1438, 6293.3)(378.1498, 1373.7) FindByMolecularFeature C19 H18 O7 1 LMPK12111069
Corynantheal Corynantheal [ C19 H22 N2 O, overall=73.02, db=73.02, KEGG ID=C16735, METLIN ID=71303 ] Corynantheal + 316.1549 1.007 73.02 C16735 (317.1621, 6286.84)(318.1667, 1853.79) FindByMolecularFeature C19 H22 N2 O 1
Corynoline +1.401 Corynoline [ C21 H21 N O5, overall=47.36, db=47.36, CAS ID=18797-79-0, METLIN ID=73576 ] 18797-79-0 Corynoline +1.401 + 367.1419 1.401 47.36 (368.1485, 1944.69)(385.1761, 2086.56) FindByMolecularFeature C21 H21 N O5 1
Corynoline +3.259 Corynoline [ C21 H21 N O5, overall=50.74, db=50.74, CAS ID=18797-79-0, METLIN ID=73576 ] 18797-79-0 Corynoline +3.259 + 367.1406 3.259 50.74 (368.1479, 4374.06)(369.1593, 1777.79) FindByMolecularFeature C21 H21 N O5 1
Corynoline +4.642 Corynoline [ C21 H21 N O5, overall=57.17, db=57.17, CAS ID=18797-79-0, METLIN ID=73576 ] 18797-79-0 Corynoline +4.642 + 384.1696 4.642 57.17 (385.1769, 2786.53)(386.18, 1337.03) FindByMolecularFeature C21 H21 N O5 1
Cotylenin F Cotylenin F [ C33 H54 O11, overall=60.47, db=60.47, CAS ID=58045-03-7, KEGG ID=C09078, METLIN ID=67409 ] 58045-03-7 Cotylenin F + 643.3907 5.969 60.47 C09078 (644.3979, 4483.4)(645.3996, 1549.82) FindByMolecularFeature C33 H54 O11 1
Coumarin Coumarin [ C9 H6 O2, overall=45.72, db=45.72, CAS ID=91-64-5, KEGG ID=C05851, METLIN ID=3525, HMP ID=HMDB01218 ] 91-64-5 Coumarin - 146.038 1.018 45.72 C05851 (145.032, 2629.01)(205.0512, 3943.02) FindByMolecularFeature C9 H6 O2 1 HMDB01218
CP 80633 CP 80633 [ C18 H24 N2 O3, overall=83.83, db=83.83, CAS ID=135637-46-6, METLIN ID=45482 ] 135637-46-6 CP 80633 + 333.205 4.472 83.83 (334.2123, 11813.65)(335.2157, 2748.53) FindByMolecularFeature C18 H24 N2 O3 1
CPA(18:0) CPA(18:0) [ C21 H41 O6 P, overall=50.65, db=50.65, Lipid ID=LMGP00000055, METLIN ID=75588 ] CPA(18:0) + 442.2482 6.283 50.65 (443.2555, 5180.95)(444.2537, 2486.55) FindByMolecularFeature C21 H41 O6 P 1 LMGP00000055
CPA(18:1(9Z)) +6.085 CPA(18:1(9Z)) [ C21 H39 O6 P, overall=53.02, db=53.02, Lipid ID=LMGP00000056, METLIN ID=75589 ] CPA(18:1(9Z)) +6.085 + 418.2506 6.085 53.02 (419.2579, 4883.19)(420.2547, 1066.34)(421.2595, 11280.7)(422.2627, 1270.65) FindByMolecularFeature C21 H39 O6 P 1 LMGP00000056
CPA(18:2(9Z,12Z)/0:0) CPA(18:2(9Z,12Z)/0:0) [ C21 H37 O6 P, overall=68.46, db=68.46, METLIN ID=58642, HMP ID=HMDB07007 ] CPA(18:2(9Z,12Z)/0:0) + 433.2611 6.232 68.46 (434.2684, 10666.0)(435.2713, 1710.39) FindByMolecularFeature C21 H37 O6 P 1 HMDB07007
Creatinol-O-Phosphate Creatinol-O-Phosphate [ C4 H12 N3 O4 P, overall=55.30, db=55.30, CAS ID=6903-79-3, METLIN ID=73577 ] 6903-79-3 Creatinol-O-Phosphate + 214.085 3.069 55.3 (215.0923, 13945.25)(216.0939, 2099.49) FindByMolecularFeature C4 H12 N3 O4 P 1
Creatinol-O-Phosphate +3.33 Creatinol-O-Phosphate [ C4 H12 N3 O4 P, overall=52.95, db=52.95, CAS ID=6903-79-3, METLIN ID=73577 ] 6903-79-3 Creatinol-O-Phosphate +3.33 + 214.0847 3.33 52.95 (197.0814, 11361.67)(198.0848, 1681.04)(215.092, 20668.26)(216.0957, 2988.08) FindByMolecularFeature C4 H12 N3 O4 P 1
Crenatine A -7.335 Crenatine A [ C34 H40 N4 O4, overall=74.37, db=74.37, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A -7.335 - 568.3046 7.335 74.37 C10002 (567.2974, 4481.12)(568.3, 1753.79) FindByMolecularFeature C34 H40 N4 O4 1
Crossbyanol A Crossbyanol A [ C31 H17 Br7 O5, overall=46.01, db=46.01, METLIN ID=65377 ] Crossbyanol A + 1038.5587 9.081 46.01 (1039.566, 3095.8)(1040.568, 2341.68) FindByMolecularFeature C31 H17 Br7 O5 1
Crotanecine +1.107 Crotanecine [ C8 H13 N O3, overall=47.02, db=47.02, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ] 5096-50-4 Crotanecine +1.107 + 171.0898 1.107 47.02 C10284 (172.0963, 3128.67)(189.1237, 18700.79) FindByMolecularFeature C8 H13 N O3 1
Crotanecine +3.196 Crotanecine [ C8 H13 N O3, overall=47.61, db=47.61, CAS ID=5096-50-4, KEGG ID=C10284, METLIN ID=68218 ] 5096-50-4 Crotanecine +3.196 + 171.0896 3.196 47.61 C10284 (172.0969, 1363.47)(189.1234, 9491.56) FindByMolecularFeature C8 H13 N O3 1
Cucurbitacin D Cucurbitacin D [ C30 H44 O7, overall=72.11, db=72.11, Lipid ID=LMST01010106, KEGG ID=C08796, METLIN ID=41669 ] Cucurbitacin D - 516.31 8.945 72.11 C08796 (515.3027, 2462.14)(516.3056, 907.14) FindByMolecularFeature C30 H44 O7 1 LMST01010106
Cucurbitacin D -9.012 Cucurbitacin D [ C30 H44 O7, overall=71.49, db=71.49, Lipid ID=LMST01010106, KEGG ID=C08796, METLIN ID=41669 ] Cucurbitacin D -9.012 - 516.3097 9.012 71.49 C08796 (515.3025, 2594.48)(516.3047, 984.67) FindByMolecularFeature C30 H44 O7 1 LMST01010106
Cucurbitacin F Cucurbitacin F [ C30 H46 O7, overall=66.35, db=66.35, Lipid ID=LMST01010108, KEGG ID=C08798, METLIN ID=41671 ] Cucurbitacin F - 518.3223 8.868 66.35 C08798 (517.315, 4353.88)(518.3171, 1433.44) FindByMolecularFeature C30 H46 O7 1 LMST01010108
Cyanotriphenylborate +3.352 Cyanotriphenylborate [ C19 H15 B N, overall=40.89, db=40.89, CAS ID=14568-16-2, KEGG ID=C13721, METLIN ID=69659 ] 14568-16-2 Cyanotriphenylborate +3.352 + 249.1017 3.352 40.89 C13721 (250.1103, 2966.59)(267.1353, 9183.61) FindByMolecularFeature C19 H15 B N 1
Cybutryne Cybutryne [ C11 H19 N5 S, overall=58.16, db=58.16, CAS ID=28159-98-0, KEGG ID=C10927, METLIN ID=68695 ] 28159-98-0 Cybutryne + 275.1189 3.137 58.16 C10927 (276.1262, 7864.74)(277.1281, 2586.15) FindByMolecularFeature C11 H19 N5 S 1
Cyclamin +9.122 Cyclamin [ C58 H94 O27, overall=62.30, db=62.30, CAS ID=23643-76-7, KEGG ID=C08938, METLIN ID=67286 ] 23643-76-7 Cyclamin +9.122 + 1222.5972 9.122 62.3 C08938 (1223.6044, 7198.33)(1224.6078, 5674.75)(1225.6158, 8841.02)(1226.6217, 5621.85)(1227.6289, 4065.88) FindByMolecularFeature C58 H94 O27 1
Cycleanine +8.24 Cycleanine [ C38 H42 N2 O6, overall=56.27, db=56.27, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine +8.24 + 622.3006 8.24 56.27 C17387 (645.2894, 1547.88)(623.3079, 11786.53)(624.3116, 4534.58) FindByMolecularFeature C38 H42 N2 O6 1
Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione [ C27 H40 O7, overall=50.41, db=50.41, KEGG ID=C14990, METLIN ID=70487 ] Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione + 476.2757 5.611 50.41 C14990 (477.283, 2871.37)(478.2823, 1068.07) FindByMolecularFeature C27 H40 O7 1
Cyclizine Cyclizine [ C18 H22 N2, overall=47.22, db=47.22, CAS ID=82-92-8, KEGG ID=C06930, METLIN ID=44219 ] 82-92-8 Cyclizine + 288.1598 5.678 47.22 C06930 (289.1672, 6020.85)(577.3258, 1586.15) FindByMolecularFeature C18 H22 N2 1
Cycloheximide +4.036 Cycloheximide [ C15 H23 N O4, overall=46.87, db=46.87, CAS ID=66-81-9, KEGG ID=C06685, METLIN ID=66493 ] 66-81-9 Cycloheximide +4.036 + 281.165 4.036 46.87 C06685 (304.1546, 4188.51)(305.1525, 1941.21)(282.1701, 1419.36) FindByMolecularFeature C15 H23 N O4 1
Cyclohexylsulfamate Cyclohexylsulfamate [ C6 H13 N O3 S, overall=47.60, db=47.60, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ] 100-88-9 Cyclohexylsulfamate + 196.0889 1.119 47.6 C02824 (197.0955, 3235.02)(393.1889, 1266.05) FindByMolecularFeature C6 H13 N O3 S 1
Cyclohexylsulfamate +1.402 Cyclohexylsulfamate [ C6 H13 N O3 S, overall=44.04, db=44.04, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ] 100-88-9 Cyclohexylsulfamate +1.402 + 196.0884 1.402 44.04 C02824 (197.0946, 2147.54)(393.1882, 1395.36) FindByMolecularFeature C6 H13 N O3 S 1
Cyclohexylsulfamate -5.676 Cyclohexylsulfamate [ C6 H13 N O3 S, overall=53.94, db=53.94, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ] 100-88-9 Cyclohexylsulfamate -5.676 - 239.0843 5.676 53.94 C02824 (477.16, 981.1)(238.0771, 4141.09)(239.0768, 725.61) FindByMolecularFeature C6 H13 N O3 S 1
Cycluron +1.63 Cycluron [ C11 H22 N2 O, overall=84.45, db=84.45, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ] 2163-69-1 Cycluron +1.63 + 215.2004 1.63 84.45 C19109 (216.2077, 34475.99)(217.2104, 5253.88) FindByMolecularFeature C11 H22 N2 O 1
Cycluron +1.633 Cycluron [ C11 H22 N2 O, overall=95.56, db=95.56, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ] 2163-69-1 Cycluron +1.633 + 198.1742 1.633 95.56 C19109 (199.1814, 2522.46)(216.208, 234560.4)(217.2109, 30488.97)(218.214, 2834.65) FindByMolecularFeature C11 H22 N2 O 1
Cycluron +3.003 Cycluron [ C11 H22 N2 O, overall=81.18, db=81.18, CAS ID=2163-69-1, KEGG ID=C19109, METLIN ID=72851 ] 2163-69-1 Cycluron +3.003 + 215.2004 3.003 81.18 C19109 (216.2077, 11497.52)(217.2103, 1993.72) FindByMolecularFeature C11 H22 N2 O 1
Cymarin -7.415 Cymarin [ C30 H44 O9, overall=61.67, db=61.67, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ] 508-77-0 Cymarin -7.415 - 608.3194 7.415 61.67 C08859 (607.3121, 4464.91)(608.3149, 2319.05) FindByMolecularFeature C30 H44 O9 1
Cymather aldehyde methyl ester +5.223 Cymather aldehyde methyl ester [ C12 H18 O3, overall=52.52, db=52.52, METLIN ID=65405 ] Cymather aldehyde methyl ester +5.223 + 210.1247 5.223 52.52 (211.132, 4710.73)(212.1345, 1906.9) FindByMolecularFeature C12 H18 O3 1
Cymather aldehyde methyl ester +6.069 Cymather aldehyde methyl ester [ C12 H18 O3, overall=68.11, db=68.11, METLIN ID=65405 ] Cymather aldehyde methyl ester +6.069 + 210.1261 6.069 68.11 (228.1604, 3976.34)(421.2592, 10600.82)(422.2632, 1747.46) FindByMolecularFeature C12 H18 O3 1
Cymather aldehyde methyl ester +7.562 Cymather aldehyde methyl ester [ C12 H18 O3, overall=68.37, db=68.37, METLIN ID=65405 ] Cymather aldehyde methyl ester +7.562 + 210.1258 7.562 68.37 (211.133, 7627.68)(212.1368, 1838.92) FindByMolecularFeature C12 H18 O3 1
Cymoxanil Cymoxanil [ C7 H10 N4 O3, overall=46.96, db=46.96, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil + 176.0933 1.403 46.96 C18498 (199.0822, 6269.48)(375.1774, 3721.21) FindByMolecularFeature C7 H10 N4 O3 1
Cymoxanil +3.331 Cymoxanil [ C7 H10 N4 O3, overall=41.37, db=41.37, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil +3.331 + 198.0745 3.331 41.37 C18498 (199.0814, 1909.47)(397.1572, 1402.1) FindByMolecularFeature C7 H10 N4 O3 1
Cynometrine Cynometrine [ C16 H19 N3 O2, overall=66.32, db=66.32, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ] 50656-83-2 Cynometrine + 307.127 3.396 66.32 C10587 (308.1343, 23758.48)(309.1391, 4387.68) FindByMolecularFeature C16 H19 N3 O2 1
Cyometrinil Cyometrinil [ C10 H7 N3 O, overall=37.45, db=37.45, CAS ID=78370-21-5, KEGG ID=C19117, METLIN ID=72859 ] 78370-21-5 Cyometrinil + 185.0574 4.006 37.45 C19117 (186.0647, 10459.55)(371.1219, 2030.19) FindByMolecularFeature C10 H7 N3 O 1
Cys Ala Val Cys Ala Val [ C11 H21 N3 O4 S, overall=63.46, db=63.46, METLIN ID=18268 ] Cys Ala Val + 309.135 3.579 63.46 (292.1317, 12713.4)(293.137, 2871.32)(294.1294, 5325.34)(295.1322, 384.95)(310.1434, 1152.01) FindByMolecularFeature C11 H21 N3 O4 S 1
Cys Ala Val +3.575 Cys Ala Val [ C11 H21 N3 O4 S, overall=61.99, db=61.99, METLIN ID=18268 ] Cys Ala Val +3.575 + 291.1247 3.575 61.99 (292.1319, 17927.78)(293.1381, 3852.99)(294.1317, 7211.85) FindByMolecularFeature C11 H21 N3 O4 S 1
Cys Cys Trp Cys Cys Trp [ C17 H22 N4 O4 S2, overall=62.67, db=62.67, METLIN ID=23329 ] Cys Cys Trp + 427.1341 3.139 62.67 (428.1414, 20363.94)(429.1459, 4426.36) FindByMolecularFeature C17 H22 N4 O4 S2 1
Cys Gly Asn Cys Gly Asn [ C9 H16 N4 O5 S, overall=62.84, db=62.84, METLIN ID=20622 ] Cys Gly Asn - 292.0829 0.96 62.84 (291.0757, 5520.18)(292.0794, 1104.97) FindByMolecularFeature C9 H16 N4 O5 S 1
Cys His Gly Cys His Gly [ C11 H17 N5 O4 S, overall=68.17, db=68.17, METLIN ID=22626 ] Cys His Gly - 315.1032 5.948 68.17 (314.0959, 11446.37)(315.1002, 1730.77)(316.0953, 956.31) FindByMolecularFeature C11 H17 N5 O4 S 1
Cys Lys His -4.942 Cys Lys His [ C15 H26 N6 O4 S, overall=36.26, db=36.26, METLIN ID=22280 ] Cys Lys His -4.942 - 386.175 4.942 36.26 (385.1664, 975.07)(431.174, 1970.58) FindByMolecularFeature C15 H26 N6 O4 S 1
Cys Lys His -6.286 Cys Lys His [ C15 H26 N6 O4 S, overall=43.50, db=43.50, METLIN ID=22280 ] Cys Lys His -6.286 - 386.175 6.286 43.5 (385.1676, 2086.67)(445.1891, 1337.81) FindByMolecularFeature C15 H26 N6 O4 S 1
Cys Phe Ala Cys Phe Ala [ C15 H21 N3 O4 S, overall=67.76, db=67.76, METLIN ID=19538 ] Cys Phe Ala + 356.1528 3.372 67.76 (357.1601, 5097.67)(358.1631, 1220.4) FindByMolecularFeature C15 H21 N3 O4 S 1
Cys Phe Ile +1.07 Cys Phe Ile [ C18 H27 N3 O4 S, overall=64.68, db=64.68, METLIN ID=17559 ] Cys Phe Ile +1.07 + 403.1528 1.07 64.68 (404.16, 6886.73)(405.1689, 1532.75) FindByMolecularFeature C18 H27 N3 O4 S 1
Cys Ser Ser Cys Ser Ser [ C9 H17 N3 O6 S, overall=60.50, db=60.50, METLIN ID=18606 ] Cys Ser Ser + 312.1102 3.163 60.5 (313.1175, 3701.19)(314.1276, 676.18)(315.1083, 670.68) FindByMolecularFeature C9 H17 N3 O6 S 1
Cys Thr Met Cys Thr Met [ C12 H23 N3 O5 S2, overall=84.24, db=84.24, METLIN ID=22271 ] Cys Thr Met + 375.089 4.469 84.24 (376.0963, 23489.0)(377.0991, 4236.59)(378.1017, 1442.33) FindByMolecularFeature C12 H23 N3 O5 S2 1
Cys Trp Ala Cys Trp Ala [ C17 H22 N4 O4 S, overall=37.60, db=37.60, METLIN ID=22431 ] Cys Trp Ala + 189.0669 6.662 37.6 (207.1005, 1782.66)(396.168, 1787.22) FindByMolecularFeature C17 H22 N4 O4 S 1
Cytosine +1.022 Cytosine [ C4 H5 N3 O, overall=46.31, db=46.31, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ] 71-30-7 Cytosine +1.022 + 129.0539 1.022 46.31 C00380 (112.0501, 5169.16)(130.0624, 1832.16) FindByMolecularFeature C4 H5 N3 O 1 HMDB00630
D-(+)-Neopterin D-(+)-Neopterin [ C9 H11 N5 O4, overall=49.06, db=49.06, CAS ID=2009-64-5, KEGG ID=C05926, METLIN ID=43211 ] 2009-64-5 D-(+)-Neopterin + 270.1095 5.264 49.06 C05926 (271.1167, 5038.04)(272.1149, 1843.73) FindByMolecularFeature C9 H11 N5 O4 1
D-(+)-Neopterin -1.386 D-(+)-Neopterin [ C9 H11 N5 O4, overall=53.87, db=53.87, CAS ID=2009-64-5, KEGG ID=C05926, METLIN ID=43211 ] 2009-64-5 D-(+)-Neopterin -1.386 - 253.0811 1.386 53.87 C05926 (252.0738, 4215.53)(253.0811, 1003.82) FindByMolecularFeature C9 H11 N5 O4 1
D-(+)-Neopterin -7.167 D-(+)-Neopterin [ C9 H11 N5 O4, overall=81.82, db=81.82, CAS ID=2009-64-5, KEGG ID=C05926, METLIN ID=43211 ] 2009-64-5 D-(+)-Neopterin -7.167 - 253.0801 7.167 81.82 C05926 (252.0728, 31683.0)(253.076, 4275.75) FindByMolecularFeature C9 H11 N5 O4 1
DAHP DAHP [ C4 H6 N4 O, overall=44.74, db=44.74, CAS ID=56-06-4, METLIN ID=6500, HMP ID=HMDB02128 ] 56-06-4 DAHP - 186.0752 1.392 44.74 (371.1479, 545.72)(185.0678, 6099.23)(186.0749, 1209.44)(187.0666, 2839.37) FindByMolecularFeature C4 H6 N4 O 1 HMDB02128
Dalpalatin Dalpalatin [ C18 H14 O8, overall=78.86, db=78.86, Lipid ID=LMPK12050424, METLIN ID=47928 ] Dalpalatin - 358.0676 4.885 78.86 (357.0603, 3545.82)(358.0647, 740.84) FindByMolecularFeature C18 H14 O8 1 LMPK12050424
DAPT DAPT [ C23 H26 F2 N2 O4, overall=69.09, db=69.09, CAS ID=208255-80-5, METLIN ID=64803 ] 208255-80-5 DAPT - 432.1882 3.298 69.09 (431.1809, 6904.39)(432.1832, 2157.64) FindByMolecularFeature C23 H26 F2 N2 O4 1
Darlingine +1.395 Darlingine [ C13 H17 N O2, overall=14.20, db=14.20, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ] 58471-10-6 Darlingine +1.395 + 219.1229 1.395 14.2 C10857 (242.1116, 5766.18)(237.158, 2505.58) FindByMolecularFeature C13 H17 N O2 1
Darlingine +3.849 Darlingine [ C13 H17 N O2, overall=39.97, db=39.97, CAS ID=58471-10-6, KEGG ID=C10857, METLIN ID=68635 ] 58471-10-6 Darlingine +3.849 + 219.1246 3.849 39.97 C10857 (242.1138, 3332.42)(237.1589, 1358.65) FindByMolecularFeature C13 H17 N O2 1
Dauricine Dauricine [ C38 H44 N2 O6, overall=57.27, db=57.27, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ] 524-17-4 Dauricine + 624.3152 6.678 57.27 C09419 (625.3225, 2839.55)(626.3266, 1620.36)(627.3384, 1745.47) FindByMolecularFeature C38 H44 N2 O6 1
Dauricine +8.084 Dauricine [ C38 H44 N2 O6, overall=36.52, db=36.52, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ] 524-17-4 Dauricine +8.084 + 624.3156 8.084 36.52 C09419 (625.3229, 5126.82)(626.3253, 3150.49) FindByMolecularFeature C38 H44 N2 O6 1
Dauricine +8.43 Dauricine [ C38 H44 N2 O6, overall=43.92, db=43.92, CAS ID=524-17-4, KEGG ID=C09419, METLIN ID=67681 ] 524-17-4 Dauricine +8.43 + 624.3152 8.43 43.92 C09419 (625.3225, 4691.29)(626.3263, 2281.1) FindByMolecularFeature C38 H44 N2 O6 1
Davidigenin Davidigenin [ C15 H14 O4, overall=47.22, db=47.22, Lipid ID=LMPK12120452, KEGG ID=C09618, METLIN ID=52255 ] Davidigenin + 276.1001 0.972 47.22 C09618 (259.0968, 5240.38)(277.1074, 1777.22) FindByMolecularFeature C15 H14 O4 1 LMPK12120452
Davidigenin -7.777 Davidigenin [ C15 H14 O4, overall=83.33, db=83.33, Lipid ID=LMPK12120452, KEGG ID=C09618, METLIN ID=52255 ] Davidigenin -7.777 - 258.0889 7.777 83.33 C09618 (257.0816, 6134.51)(258.085, 1201.02) FindByMolecularFeature C15 H14 O4 1 LMPK12120452
d-Dethiobiotin +2.931 d-Dethiobiotin [ C10 H18 N2 O3, overall=83.05, db=83.05, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ] 533-48-2 d-Dethiobiotin +2.931 + 214.1324 2.931 83.05 C01909 (215.1397, 9600.98)(216.1425, 1400.45) FindByMolecularFeature C10 H18 N2 O3 1 HMDB03581
d-Dethiobiotin +3.954 d-Dethiobiotin [ C10 H18 N2 O3, overall=47.96, db=47.96, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ] 533-48-2 d-Dethiobiotin +3.954 + 214.1324 3.954 47.96 C01909 (215.1396, 5857.05)(216.1344, 1566.4) FindByMolecularFeature C10 H18 N2 O3 1 HMDB03581
Deaminohydroxyblasticidin S Deaminohydroxyblasticidin S [ C17 H25 N7 O6, overall=51.75, db=51.75, KEGG ID=C03860, METLIN ID=66067 ] Deaminohydroxyblasticidin S + 423.1832 5.9 51.75 C03860 (424.1905, 5449.52)(425.1931, 1610.8) FindByMolecularFeature C17 H25 N7 O6 1
Debromoaplysiatoxin -7.816 Debromoaplysiatoxin [ C32 H48 O10, overall=68.68, db=68.68, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -7.816 - 638.3299 7.816 68.68 C05148 (637.3226, 4608.68)(638.3258, 1948.76) FindByMolecularFeature C32 H48 O10 1
Decanoyl m-Nitroaniline +4.687 Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=74.45, db=74.45, CAS ID=72298-61-4, METLIN ID=64925 ] 72298-61-4 Decanoyl m-Nitroaniline +4.687 + 309.2052 4.687 74.45 (310.2125, 6821.22)(311.2147, 1803.12) FindByMolecularFeature C16 H24 N2 O3 1
Decanoyl m-Nitroaniline +5.045 Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=47.62, db=47.62, CAS ID=72298-61-4, METLIN ID=64925 ] 72298-61-4 Decanoyl m-Nitroaniline +5.045 + 292.1788 5.045 47.62 (315.1685, 1229.38)(293.186, 2860.63) FindByMolecularFeature C16 H24 N2 O3 1
decoquinate decoquinate [ C24 H35 N O5, overall=61.92, db=61.92, CAS ID=18507-89-6, METLIN ID=3973 ] 18507-89-6 decoquinate + 439.2356 7.323 61.92 (440.2429, 7590.95)(441.2381, 2736.3) FindByMolecularFeature C24 H35 N O5 1
Decoside -6.619 Decoside [ C30 H42 O9, overall=59.16, db=59.16, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -6.619 - 606.3046 6.619 59.16 C08860 (605.2973, 1535.73)(606.3006, 1050.69) FindByMolecularFeature C30 H42 O9 1
Decoside -6.717 Decoside [ C30 H42 O9, overall=61.98, db=61.98, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -6.717 - 546.2841 6.717 61.98 C08860 (545.2768, 1945.05)(546.2786, 909.12) FindByMolecularFeature C30 H42 O9 1
Decoside -8.338 Decoside [ C30 H42 O9, overall=47.27, db=47.27, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -8.338 - 592.292 8.338 47.27 C08860 (591.2847, 2378.91)(592.288, 1071.98) FindByMolecularFeature C30 H42 O9 1
Deethylatrazine Deethylatrazine [ C6 H10 Cl N5, overall=44.63, db=44.63, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ] 6190-65-4 Deethylatrazine - 233.0668 4.548 44.63 C06559 (465.1236, 562.61)(232.0599, 1893.45) FindByMolecularFeature C6 H10 Cl N5 1
Deethylatrazine -4.721 Deethylatrazine [ C6 H10 Cl N5, overall=39.96, db=39.96, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ] 6190-65-4 Deethylatrazine -4.721 - 233.0664 4.721 39.96 C06559 (465.1249, 960.49)(232.0594, 2834.61) FindByMolecularFeature C6 H10 Cl N5 1
Deethylatrazine -4.951 Deethylatrazine [ C6 H10 Cl N5, overall=41.03, db=41.03, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ] 6190-65-4 Deethylatrazine -4.951 - 233.0665 4.951 41.03 C06559 (465.1249, 1263.65)(232.0595, 2868.04) FindByMolecularFeature C6 H10 Cl N5 1
Dehydroandrosterone Dehydroandrosterone [ C19 H28 O2, overall=47.48, db=47.48, Lipid ID=LMST02020103, METLIN ID=57833 ] Dehydroandrosterone + 266.2257 11.814 47.48 (289.2164, 2553.39)(267.2302, 1851.79) FindByMolecularFeature C19 H28 O2 1 LMST02020103
Dehydrocycloxanthohumol hydrate Dehydrocycloxanthohumol hydrate [ C21 H22 O6, overall=60.18, db=60.18, Lipid ID=LMPK12120299, METLIN ID=52102 ] Dehydrocycloxanthohumol hydrate + 370.1412 1.627 60.18 (371.1485, 5316.96)(372.1547, 1930.16) FindByMolecularFeature C21 H22 O6 1 LMPK12120299
Dehydrodolineone Dehydrodolineone [ C19 H10 O6, overall=44.90, db=44.90, Lipid ID=LMPK12060060, METLIN ID=48071 ] Dehydrodolineone - 288.0448 0.962 44.9 (287.0395, 3929.24)(333.0414, 4013.3) FindByMolecularFeature C19 H10 O6 1 LMPK12060060
Dehydrofalcarinol Dehydrofalcarinol [ C17 H22 O, overall=99.76, db=99.76, KEGG ID=C17716, METLIN ID=71874 ] Dehydrofalcarinol + 259.1937 6.618 99.76 C17716 (260.201, 148200.34)(261.2041, 28130.36)(262.2074, 3804.16) FindByMolecularFeature C17 H22 O 1
Dehydrofalcarinone Dehydrofalcarinone [ C17 H20 O, overall=72.39, db=72.39, CAS ID=4117-05-9, KEGG ID=C08445, METLIN ID=66981 ] 5/9/4117 Dehydrofalcarinone + 262.1325 3.774 72.39 C08445 (263.1397, 5753.16)(264.1433, 1519.99) FindByMolecularFeature C17 H20 O 1
Dehydroisoandrosterone 3-glucuronide Dehydroisoandrosterone 3-glucuronide [ C25 H36 O8, overall=62.51, db=62.51, KEGG ID=C03033, METLIN ID=61649, HMP ID=HMDB10327 ] Dehydroisoandrosterone 3-glucuronide - 464.2406 8.288 62.51 C03033 (463.2333, 2327.96)(464.2353, 952.37) FindByMolecularFeature C25 H36 O8 1 HMDB10327
Dehydrongaione Dehydrongaione [ C15 H20 O3, overall=58.28, db=58.28, CAS ID=41059-84-1, KEGG ID=C09660, METLIN ID=67868 ] 41059-84-1 Dehydrongaione + 270.1223 3.216 58.28 C09660 (271.1296, 4878.17)(272.1342, 1720.09) FindByMolecularFeature C15 H20 O3 1
Dehydronimodipine Dehydronimodipine [ C21 H24 N2 O7, overall=69.07, db=69.07, CAS ID=85677-93-6, METLIN ID=1543 ] 85677-93-6 Dehydronimodipine + 433.1852 3.445 69.07 (434.1925, 6383.2)(435.197, 2111.5) FindByMolecularFeature C21 H24 N2 O7 1
Dehydrotoxicarol Dehydrotoxicarol [ C23 H20 O7, overall=79.86, db=79.86, Lipid ID=LMPK12060069, METLIN ID=48078 ] Dehydrotoxicarol - 408.12 7.484 79.86 (407.1127, 3004.5)(408.1168, 672.11) FindByMolecularFeature C23 H20 O7 1 LMPK12060069
Deidaclin Deidaclin [ C12 H17 N O6, overall=51.02, db=51.02, CAS ID=88824-26-4, KEGG ID=C08329, METLIN ID=66908 ] 88824-26-4 Deidaclin + 271.1079 0.933 51.02 C08329 (272.1159, 4173.83)(289.1413, 9062.03)(290.1369, 3136.21) FindByMolecularFeature C12 H17 N O6 1
Deisopropylhydroxyatrazine Deisopropylhydroxyatrazine [ C5 H9 N5 O, overall=39.28, db=39.28, CAS ID=7313-54-4, KEGG ID=C06557, METLIN ID=66432 ] 7313-54-4 Deisopropylhydroxyatrazine + 166.0732 0.998 39.28 C06557 (167.0816, 3338.5)(333.1519, 3498.7) FindByMolecularFeature C5 H9 N5 O 1
Delcorine Delcorine [ C26 H41 N O7, overall=50.12, db=50.12, CAS ID=52358-55-1, KEGG ID=C08675, METLIN ID=67110 ] 52358-55-1 Delcorine + 501.2736 6.198 50.12 C08675 (502.2808, 2777.08)(503.2765, 1492.6) FindByMolecularFeature C26 H41 N O7 1
Delphinidin 3-(2''-galloylgalactoside) Delphinidin 3-(2''-galloylgalactoside) [ C28 H25 O16, overall=45.23, db=45.23, Lipid ID=LMPK12010265, METLIN ID=47032 ] Delphinidin 3-(2''-galloylgalactoside) - 558.1048 5.603 45.23 (557.1025, 897.22)(617.117, 2703.11)(618.1207, 1424.32) FindByMolecularFeature C28 H25 O16 1 LMPK12010265
Demethylazelastine Demethylazelastine [ C21 H22 Cl N3 O, overall=46.95, db=46.95, CAS ID=47491-38-3, METLIN ID=1204 ] 47491-38-3 Demethylazelastine + 367.1462 1.007 46.95 (390.1365, 1701.74)(368.1529, 2727.61) FindByMolecularFeature C21 H22 Cl N3 O 1
Deoxy-5-methylcytidylate Deoxy-5-methylcytidylate [ C10 H16 N3 O7 P, overall=43.72, db=43.72, KEGG ID=C03495, METLIN ID=65987 ] Deoxy-5-methylcytidylate - 321.0715 0.95 43.72 C03495 (320.0642, 6047.17)(380.0857, 1176.35) FindByMolecularFeature C10 H16 N3 O7 P 1
Deoxyanisatin Deoxyanisatin [ C15 H20 O7, overall=74.40, db=74.40, KEGG ID=C12076, METLIN ID=69293 ] Deoxyanisatin - 312.1203 4.461 74.4 C12076 (311.1131, 3846.91)(312.1152, 854.59) FindByMolecularFeature C15 H20 O7 1
Deoxyanisatin +5.052 Deoxyanisatin [ C15 H20 O7, overall=32.93, db=32.93, KEGG ID=C12076, METLIN ID=69293 ] Deoxyanisatin +5.052 + 312.1235 5.052 32.93 C12076 (335.1124, 3461.7)(313.1278, 1878.74)(330.1585, 2560.75) FindByMolecularFeature C15 H20 O7 1
Deoxycytidine Deoxycytidine [ C9 H13 N3 O4, overall=35.99, db=35.99, CAS ID=951-77-9, KEGG ID=C00881, METLIN ID=3367, HMP ID=HMDB00014 ] 951-77-9 Deoxycytidine + 227.0878 1.2 35.99 C00881 (228.0936, 2008.53)(245.1227, 5153.0) FindByMolecularFeature C9 H13 N3 O4 1 HMDB00014
Deoxycytosine Deoxycytosine [ C4 H7 N3, overall=27.54, db=27.54, CAS ID=19408-86-7, KEGG ID=C02026, METLIN ID=65704 ] 19408-86-7 Deoxycytosine + 97.0655 1.269 27.54 C02026 (120.0551, 2540.93)(217.1185, 1773.54) FindByMolecularFeature C4 H7 N3 1
Deoxylapachol Deoxylapachol [ C15 H14 O2, overall=47.36, db=47.36, CAS ID=3568-90-9, KEGG ID=C10325, METLIN ID=68247 ] 3568-90-9 Deoxylapachol + 113.0505 1.403 47.36 C10325 (114.0586, 3928.11)(227.1069, 5642.76) FindByMolecularFeature C15 H14 O2 1
Depdecin +3.59 Depdecin [ C11 H16 O5, overall=42.54, db=42.54, Lipid ID=LMFA05000013, METLIN ID=36470 ] Depdecin +3.59 + 245.1287 3.59 42.54 (268.1193, 4130.51)(246.1347, 5198.37) FindByMolecularFeature C11 H16 O5 1 LMFA05000013
Desacetylcolchicine Desacetylcolchicine [ C20 H23 N O5, overall=68.35, db=68.35, CAS ID=3476-50-4, KEGG ID=C16712, METLIN ID=1913 ] 3476-50-4 Desacetylcolchicine + 374.1851 4.639 68.35 C16712 (375.1924, 5773.2)(376.1953, 1897.28) FindByMolecularFeature C20 H23 N O5 1
Desacetylcolchicine +5.305 Desacetylcolchicine [ C20 H23 N O5, overall=59.42, db=59.42, CAS ID=3476-50-4, KEGG ID=C16712, METLIN ID=1913 ] 3476-50-4 Desacetylcolchicine +5.305 + 374.1847 5.305 59.42 C16712 (375.192, 2633.78)(376.193, 1027.68) FindByMolecularFeature C20 H23 N O5 1
Desacetylvinblastine Desacetylvinblastine [ C44 H56 N4 O8, overall=52.12, db=52.12, CAS ID=3352-69-0, METLIN ID=731 ] 3352-69-0 Desacetylvinblastine + 785.4329 0.907 52.12 (786.4402, 10465.71)(787.4622, 3060.08) FindByMolecularFeature C44 H56 N4 O8 1
Descarboethoxyloratadine Descarboethoxyloratadine [ C19 H19 Cl N2, overall=48.40, db=48.40, CAS ID=100643-71-8, METLIN ID=1022 ] 100643-71-8 Descarboethoxyloratadine + 327.1528 3.16 48.4 (328.16, 5144.66)(329.1568, 2067.74) FindByMolecularFeature C19 H19 Cl N2 1
Desethylchloroquine Desethylchloroquine [ C16 H22 Cl N3, overall=45.87, db=45.87, CAS ID=1476-52-4, METLIN ID=1727 ] 1476-52-4 Desethylchloroquine + 291.1491 6.511 45.87 (314.1368, 2826.55)(292.1568, 4663.3) FindByMolecularFeature C16 H22 Cl N3 1
desethyletomidate +4.548 desethyletomidate [ C12 H12 N2 O2, overall=67.73, db=67.73, CAS ID=7036-56-8, METLIN ID=2645 ] 7036-56-8 desethyletomidate +4.548 + 216.0915 4.548 67.73 (217.0988, 10640.44)(218.103, 1909.74) FindByMolecularFeature C12 H12 N2 O2 1
Desethyl-N-acetylprocainamide +1.306 Desethyl-N-acetylprocainamide [ C13 H19 N3 O2, overall=53.72, db=53.72, CAS ID=72040-49-4, METLIN ID=2103 ] 72040-49-4 Desethyl-N-acetylprocainamide +1.306 + 249.1464 1.306 53.72 (250.1537, 3811.6)(251.1582, 1511.42) FindByMolecularFeature C13 H19 N3 O2 1
Desglucomusennin Desglucomusennin [ C45 H72 O16, overall=40.42, db=40.42, CAS ID=25314-45-8, KEGG ID=C08940, METLIN ID=67288 ] 25314-45-8 Desglucomusennin + 885.5148 5.599 40.42 C08940 (886.5221, 6006.52)(887.5234, 2546.58) FindByMolecularFeature C45 H72 O16 1
Desmethyl BMPN-benzoic acid glucuronide Desmethyl BMPN-benzoic acid glucuronide [ C20 H22 N2 O8, overall=71.25, db=71.25, CAS ID=, METLIN ID=681 ] Desmethyl BMPN-benzoic acid glucuronide - 418.1357 3.298 71.25 (417.1284, 3249.22)(418.1328, 868.82) FindByMolecularFeature C20 H22 N2 O8 1
Desmethyldescarbamoylnovobiocin +5.028 Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=73.59, db=73.59, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ] Desmethyldescarbamoylnovobiocin +5.028 + 555.21 5.028 73.59 C12475 (556.2173, 10101.05)(557.223, 3203.53) FindByMolecularFeature C29 H33 N O10 1
Desmethyldescarbamoylnovobiocin -7.791 Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=63.49, db=63.49, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ] Desmethyldescarbamoylnovobiocin -7.791 - 555.2095 7.791 63.49 C12475 (554.2022, 2206.87)(555.2042, 924.13) FindByMolecularFeature C29 H33 N O10 1
Desmethyldeschlorobenzoyl Indomethacin +3.463 Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=46.74, db=46.74, CAS ID=71982-15-5, METLIN ID=828 ] 71982-15-5 Desmethyldeschlorobenzoyl Indomethacin +3.463 + 209.0684 3.463 46.74 (192.0651, 2731.03)(210.0758, 1163.78) FindByMolecularFeature C10 H9 N O3 1
Desmethylnaproxen-6-O-sulfate Desmethylnaproxen-6-O-sulfate [ C13 H12 O6 S, overall=87.22, db=87.22, CAS ID=69391-09-9, METLIN ID=1465 ] 69391-09-9 Desmethylnaproxen-6-O-sulfate - 356.0552 4.639 87.22 (355.0479, 9332.8)(356.0502, 1267.72)(357.0486, 818.56) FindByMolecularFeature C13 H12 O6 S 1
Desmethylnizatidine Desmethylnizatidine [ C11 H19 N5 O2 S2, overall=73.15, db=73.15, CAS ID=82586-78-5, METLIN ID=1587 ] 82586-78-5 Desmethylnizatidine + 334.1244 3.174 73.15 (335.1316, 33328.62)(336.1396, 4096.71)(337.1376, 1663.56) FindByMolecularFeature C11 H19 N5 O2 S2 1
desmethylnortriptyline glucuronide -11.437 desmethylnortriptyline glucuronide [ C24 H27 N O6, overall=77.80, db=77.80, CAS ID=, METLIN ID=1613 ] desmethylnortriptyline glucuronide -11.437 - 425.1828 11.437 77.8 (424.1755, 6609.46)(425.1791, 1458.52) FindByMolecularFeature C24 H27 N O6 1
Desmethylpirenzepine +3.517 Desmethylpirenzepine [ C18 H19 N5 O2, overall=39.99, db=39.99, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine +3.517 + 354.1803 3.517 39.99 (355.1876, 3588.51)(356.1843, 1632.85) FindByMolecularFeature C18 H19 N5 O2 1
Desmethylpirenzepine +4.014 Desmethylpirenzepine [ C18 H19 N5 O2, overall=73.89, db=73.89, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine +4.014 + 354.1793 4.014 73.89 (355.1866, 6084.55)(356.191, 1708.3) FindByMolecularFeature C18 H19 N5 O2 1
Desmethylpirenzepine +4.692 Desmethylpirenzepine [ C18 H19 N5 O2, overall=73.24, db=73.24, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine +4.692 + 354.1785 4.692 73.24 (355.1858, 5670.59)(356.1904, 1055.08) FindByMolecularFeature C18 H19 N5 O2 1
Desmethylpirenzepine +6.45 Desmethylpirenzepine [ C18 H19 N5 O2, overall=82.33, db=82.33, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine +6.45 + 359.1347 6.45 82.33 (360.142, 14028.76)(361.1456, 3031.2) FindByMolecularFeature C18 H19 N5 O2 1
Desmethylsufentanil -3.997 Desmethylsufentanil [ C21 H28 N2 O2 S, overall=69.36, db=69.36, CAS ID=99759-68-9, METLIN ID=2523 ] 99759-68-9 Desmethylsufentanil -3.997 - 372.1884 3.997 69.36 (371.1812, 5734.8)(372.1845, 1182.26) FindByMolecularFeature C21 H28 N2 O2 S 1
Desmethylsufentanil -4.32 Desmethylsufentanil [ C21 H28 N2 O2 S, overall=64.39, db=64.39, CAS ID=99759-68-9, METLIN ID=2523 ] 99759-68-9 Desmethylsufentanil -4.32 - 372.1884 4.32 64.39 (371.1811, 5651.5)(372.1847, 1710.99) FindByMolecularFeature C21 H28 N2 O2 S 1
Desmethyltrimeprazine Desmethyltrimeprazine [ C17 H20 N2 S, overall=29.28, db=29.28, CAS ID=22732-04-3, METLIN ID=2944 ] 22732-04-3 Desmethyltrimeprazine + 284.1374 4.227 29.28 (307.1273, 2226.86)(285.1445, 7973.47) FindByMolecularFeature C17 H20 N2 S 1
Desmethyltrimeprazine +1.392 Desmethyltrimeprazine [ C17 H20 N2 S, overall=44.16, db=44.16, CAS ID=22732-04-3, METLIN ID=2944 ] 22732-04-3 Desmethyltrimeprazine +1.392 + 284.1382 1.392 44.16 (285.1454, 10708.37)(286.1414, 4037.26) FindByMolecularFeature C17 H20 N2 S 1
Desmethyltrimipramine glucuronide Desmethyltrimipramine glucuronide [ C25 H32 N2 O6, overall=80.27, db=80.27, CAS ID=, METLIN ID=2968 ] Desmethyltrimipramine glucuronide + 456.2262 6.585 80.27 (457.2334, 7618.55)(458.237, 2248.59) FindByMolecularFeature C25 H32 N2 O6 1
Desmethyltrimipramine glucuronide -6.806 Desmethyltrimipramine glucuronide [ C25 H32 N2 O6, overall=50.25, db=50.25, CAS ID=, METLIN ID=2968 ] Desmethyltrimipramine glucuronide -6.806 - 516.2474 6.806 50.25 (515.2402, 10104.11)(516.2429, 3238.46)(517.2374, 4941.7)(518.2394, 860.92) FindByMolecularFeature C25 H32 N2 O6 1
Desmethyltrimipramine glucuronide -6.903 Desmethyltrimipramine glucuronide [ C25 H32 N2 O6, overall=55.99, db=55.99, CAS ID=, METLIN ID=2968 ] Desmethyltrimipramine glucuronide -6.903 - 516.2474 6.903 55.99 (515.2401, 49485.38)(516.2435, 13701.23)(517.2387, 18057.36)(518.2407, 5587.5)(519.2426, 697.51) FindByMolecularFeature C25 H32 N2 O6 1
Desmetryn Desmetryn [ C8 H15 N5 S, overall=32.07, db=32.07, CAS ID=1014-69-3, KEGG ID=C19100, METLIN ID=72842 ] 1014-69-3 Desmetryn + 196.0803 1.631 32.07 C19100 (214.1141, 5761.11)(410.1951, 1407.42) FindByMolecularFeature C8 H15 N5 S 1
Desomorphine +1.398 Desomorphine [ C17 H21 N O2, overall=34.97, db=34.97, CAS ID=427-00-9, METLIN ID=85025 ] 427-00-9 Desomorphine +1.398 + 293.1421 1.398 34.97 (294.1493, 5634.58)(295.1487, 2152.79)(296.1388, 2919.45) FindByMolecularFeature C17 H21 N O2 1
Desomorphine +4.215 Desomorphine [ C17 H21 N O2, overall=49.69, db=49.69, CAS ID=427-00-9, METLIN ID=85025 ] 427-00-9 Desomorphine +4.215 + 271.1601 4.215 49.69 (272.1674, 4124.6)(273.1682, 1569.51)(274.1706, 1061.24) FindByMolecularFeature C17 H21 N O2 1
dexbrompheniramine dexbrompheniramine [ C16 H19 Br N2, overall=34.83, db=34.83, CAS ID=132-21-8, METLIN ID=85033 ] 132-21-8 dexbrompheniramine - 318.071 1.043 34.83 (317.0634, 1116.08)(377.0849, 2812.11) FindByMolecularFeature C16 H19 Br N2 1
dexbrompheniramine -1.06 dexbrompheniramine [ C16 H19 Br N2, overall=57.13, db=57.13, CAS ID=132-21-8, METLIN ID=85033 ] 132-21-8 dexbrompheniramine -1.06 - 378.0916 1.06 57.13 (377.0845, 5816.55)(378.0896, 1051.81)(379.0847, 2539.97)(359.0736, 4126.16) FindByMolecularFeature C16 H19 Br N2 1
Dexmedetomidine Dexmedetomidine [ C13 H16 N2, overall=57.62, db=57.62, CAS ID=113775-47-6, KEGG ID=C07450, METLIN ID=66647 ] 113775-47-6 Dexmedetomidine + 222.1124 1.06 57.62 C07450 (223.1197, 10659.88)(224.1271, 2328.69)(225.1244, 5993.42) FindByMolecularFeature C13 H16 N2 1
Dexnorfenfluramine +3.889 Dexnorfenfluramine [ C10 H12 F3 N, overall=40.69, db=40.69, CAS ID=19036-73-8, METLIN ID=1957 ] 19036-73-8 Dexnorfenfluramine +3.889 + 192.1019 3.889 40.69 (215.0922, 1679.12)(407.1904, 1784.04) FindByMolecularFeature C10 H12 F3 N 1
Dextromethorphan +3.327 Dextromethorphan [ C18 H25 N O, overall=70.47, db=70.47, CAS ID=6700-34-1, KEGG ID=D00848, METLIN ID=1966, HMP ID=HMDB01920 ] 6700-34-1 Dextromethorphan +3.327 + 293.1749 3.327 70.47 D00848 (294.1822, 9501.91)(295.1841, 2633.15) FindByMolecularFeature C18 H25 N O 1 HMDB01920
Dextrorphan sulfate Dextrorphan sulfate [ C17 H23 N O4 S, overall=40.16, db=40.16, CAS ID=19368-71-9, METLIN ID=1977 ] 19368-71-9 Dextrorphan sulfate + 337.1339 1.618 40.16 (338.1431, 1739.98)(355.167, 2544.02) FindByMolecularFeature C17 H23 N O4 S 1
D-Fructofuranose 1,2':2,3'-dianhydride -1.038 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=72.69, db=72.69, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride -1.038 - 370.1101 1.038 72.69 C04420 (369.1029, 5629.2)(370.1065, 1182.53) FindByMolecularFeature C12 H20 O10 1
D-Fructofuranose 1,2':2,3'-dianhydride -1.056 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=82.26, db=82.26, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride -1.056 - 324.1048 1.056 82.26 C04420 (323.0975, 6920.06)(324.1008, 983.59) FindByMolecularFeature C12 H20 O10 1
D-Fuconate D-Fuconate [ C6 H12 O6, overall=47.55, db=47.55, CAS ID=, KEGG ID=C01680, METLIN ID=63168 ] D-Fuconate - 90.0317 0.961 47.55 C01680 (179.056, 5121.5)(89.0245, 2121.28) FindByMolecularFeature C6 H12 O6 1
DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C43 H68 O5, overall=14.71, db=14.71, METLIN ID=58967, HMP ID=HMDB07462 ] DG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) - 664.5116 0.895 14.71 (1374.014, 1190.89)(663.5056, 3343.52) FindByMolecularFeature C43 H68 O5 1 HMDB07462
D-Gal ? 1-6D-Gal ? 1-6D-Glucose D-Gal ? 1-6D-Gal ? 1-6D-Glucose [ C18 H32 O16, overall=39.83, db=39.83, CAS ID=13382-86-0, KEGG ID=C05404, METLIN ID=63175 ] 13382-86-0 D-Gal ? 1-6D-Gal ? 1-6D-Glucose - 504.167 1.103 39.83 C05404 (503.1598, 1296.26)(549.1652, 1628.45) FindByMolecularFeature C18 H32 O16 1
D-Glucosamine 1-phosphate D-Glucosamine 1-phosphate [ C6 H14 N O8 P, overall=46.74, db=46.74, CAS ID=2152-75-2, KEGG ID=C06156, METLIN ID=3389 ] 2152-75-2 D-Glucosamine 1-phosphate + 138.0356 3.271 46.74 C06156 (156.0685, 1417.39)(277.08, 2671.03) FindByMolecularFeature C6 H14 N O8 P 1
D-Glucose oxime D-Glucose oxime [ C6 H13 N O6, overall=20.20, db=20.20, KEGG ID=C02264, METLIN ID=65741 ] D-Glucose oxime + 195.0714 3.852 20.2 C02264 (218.0605, 2047.82)(196.0787, 15328.72) FindByMolecularFeature C6 H13 N O6 1
D-Glucosyldihydrosphingosine +14.052 D-Glucosyldihydrosphingosine [ C24 H49 N O7, overall=47.63, db=47.63, KEGG ID=C03858, METLIN ID=66066 ] D-Glucosyldihydrosphingosine +14.052 + 463.3546 14.052 47.63 C03858 (464.3619, 2724.59)(465.3579, 1439.67) FindByMolecularFeature C24 H49 N O7 1
D-Glutamine +0.929 D-Glutamine [ C5 H10 N2 O3, overall=46.75, db=46.75, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ] 5959-95-5 D-Glutamine +0.929 + 146.0695 0.929 46.75 C00819 (169.059, 5644.73)(147.0768, 147295.56) FindByMolecularFeature C5 H10 N2 O3 1
DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C43 H61 N5 O9, overall=64.59, db=64.59, METLIN ID=65478 ] DHOAA(AcO)-Val-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe + 791.447 7.002 64.59 (792.4543, 2839.43)(793.4556, 1373.21) FindByMolecularFeature C43 H61 N5 O9 1
Di(2-ethylhexyl) adipate +14.086 Di(2-ethylhexyl) adipate [ C22 H42 O4, overall=83.03, db=83.03, CAS ID=103-23-1, KEGG ID=C14240, METLIN ID=69902 ] 103-23-1 Di(2-ethylhexyl) adipate +14.086 + 370.3085 14.086 83.03 C14240 (371.3158, 35084.7)(372.3187, 8979.83) FindByMolecularFeature C22 H42 O4 1
Diacetyl +1.386 Diacetyl [ C4 H6 O2, overall=87.83, db=87.83, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ] 431-03-8 Diacetyl +1.386 + 86.0369 1.386 87.83 C00741 (87.0444, 3175.34)(104.0707, 191409.4)(105.0739, 8795.69) FindByMolecularFeature C4 H6 O2 1 HMDB03407
Diacetylaminoazotoluene Diacetylaminoazotoluene [ C18 H19 N3 O2, overall=46.42, db=46.42, CAS ID=83-63-6, KEGG ID=C17380, METLIN ID=71652 ] 83-63-6 Diacetylaminoazotoluene + 309.1491 1.406 46.42 C17380 (332.1395, 7441.16)(310.1556, 8329.71) FindByMolecularFeature C18 H19 N3 O2 1
Diallyl Trisulfide Diallyl Trisulfide [ C6 H10 S3, overall=54.64, db=54.64, CAS ID=2050-87-5, METLIN ID=64723 ] 2050-87-5 Diallyl Trisulfide - 223.9987 1.636 54.64 (222.9914, 13480.05)(223.9945, 965.06) FindByMolecularFeature C6 H10 S3 1
Diamidafos Diamidafos [ C8 H13 N2 O2 P, overall=43.94, db=43.94, CAS ID=1754-58-1, KEGG ID=C19035, METLIN ID=72786 ] 1754-58-1 Diamidafos + 200.0708 4.319 43.94 C19035 (223.0598, 1470.9)(218.1048, 1467.67) FindByMolecularFeature C8 H13 N2 O2 P 1
Dibekacin +6.326 Dibekacin [ C18 H37 N5 O8, overall=43.56, db=43.56, CAS ID=34493-98-6, METLIN ID=44334 ] 34493-98-6 Dibekacin +6.326 + 451.2612 6.326 43.56 (452.2687, 1630.01)(469.295, 219485.05)(470.2981, 10830.02) FindByMolecularFeature C18 H37 N5 O8 1
Dibenz[c,h]acridine Dibenz[c,h]acridine [ C21 H13 N, overall=72.53, db=72.53, CAS ID=224-53-3, KEGG ID=C20122, METLIN ID=73540 ] 224-53-3 Dibenz[c,h]acridine + 296.1317 3.315 72.53 C20122 (297.1389, 12036.79)(298.1381, 3296.0) FindByMolecularFeature C21 H13 N 1
Dibenz[c,h]acridine +4.518 Dibenz[c,h]acridine [ C21 H13 N, overall=80.73, db=80.73, CAS ID=224-53-3, KEGG ID=C20122, METLIN ID=73540 ] 224-53-3 Dibenz[c,h]acridine +4.518 + 301.0874 4.518 80.73 C20122 (302.0947, 9353.04)(303.0993, 2078.02) FindByMolecularFeature C21 H13 N 1
Dibutyl succinate Dibutyl succinate [ C12 H22 O4, overall=43.65, db=43.65, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate + 230.1528 6.111 43.65 C19143 (253.142, 2902.21)(231.16, 2572.36) FindByMolecularFeature C12 H22 O4 1
Dichlormid Dichlormid [ C8 H11 Cl2 N O, overall=31.99, db=31.99, CAS ID=37764-25-3, KEGG ID=C18782, METLIN ID=72552 ] 37764-25-3 Dichlormid - 207.0197 1.024 31.99 C18782 (413.0302, 654.07)(206.0125, 2565.51) FindByMolecularFeature C8 H11 Cl2 N O 1
Dicyclohexyl phthalate +3.646 Dicyclohexyl phthalate [ C20 H26 O4, overall=46.87, db=46.87, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ] 84-61-7 Dicyclohexyl phthalate +3.646 + 348.1932 3.646 46.87 C14529 (331.1899, 1973.16)(349.2004, 1955.8) FindByMolecularFeature C20 H26 O4 1
Dicyclohexyl phthalate -4.953 Dicyclohexyl phthalate [ C20 H26 O4, overall=74.55, db=74.55, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ] 84-61-7 Dicyclohexyl phthalate -4.953 - 330.1841 4.953 74.55 C14529 (329.1769, 4228.7)(330.1803, 650.88) FindByMolecularFeature C20 H26 O4 1
Didanosine +1.013 Didanosine [ C10 H12 N4 O3, overall=39.24, db=39.24, CAS ID=69655-05-6, KEGG ID=C06953, METLIN ID=1998 ] 69655-05-6 Didanosine +1.013 + 118.0448 1.013 39.24 C06953 (141.034, 1432.5)(259.0787, 2610.47) FindByMolecularFeature C10 H12 N4 O3 1
Didecyldimethylammonium Didecyldimethylammonium [ C22 H48 N, overall=7.08, db=7.08, CAS ID=7173-51-5, KEGG ID=C15436, METLIN ID=70905 ] 7173-51-5 Didecyldimethylammonium - 303.8804 0.877 7.08 C15436 (652.7564, 2868.42)(653.7564, 2479.64)(302.874, 2813.08) FindByMolecularFeature C22 H48 N 1
Di-demethylcitalopram +3.652 Di-demethylcitalopram [ C18 H17 F N2 O, overall=32.63, db=32.63, CAS ID=62498-69-5, KEGG ID=C16609, METLIN ID=1783 ] 62498-69-5 Di-demethylcitalopram +3.652 + 313.1584 3.652 32.63 C16609 (314.1657, 5176.34)(315.1607, 1944.62) FindByMolecularFeature C18 H17 F N2 O 1
Didesmethylpheniramine Didesmethylpheniramine [ C14 H16 N2, overall=81.52, db=81.52, CAS ID=19428-45-6, METLIN ID=1816 ] 19428-45-6 Didesmethylpheniramine + 234.1125 2.122 81.52 (235.1198, 6715.51)(236.1227, 1301.21) FindByMolecularFeature C14 H16 N2 1
Didesmethylpheniramine +2.198 Didesmethylpheniramine [ C14 H16 N2, overall=80.76, db=80.76, CAS ID=19428-45-6, METLIN ID=1816 ] 19428-45-6 Didesmethylpheniramine +2.198 + 234.1123 2.198 80.76 (235.1196, 8524.56)(236.1244, 1265.23) FindByMolecularFeature C14 H16 N2 1
Didesmethyltrimeprazine Didesmethyltrimeprazine [ C16 H18 N2 S, overall=47.29, db=47.29, CAS ID=89929-17-9, METLIN ID=2945 ] 89929-17-9 Didesmethyltrimeprazine + 270.1196 3.638 47.29 (271.1298, 1563.63)(288.1526, 4149.55) FindByMolecularFeature C16 H18 N2 S 1
Didrovaltratum Didrovaltratum [ C22 H32 O8, overall=80.60, db=80.60, KEGG ID=C09776, METLIN ID=41153 ] Didrovaltratum - 470.2151 5.654 80.6 C09776 (469.2078, 4637.33)(470.2111, 1050.61) FindByMolecularFeature C22 H32 O8 1
Dienestrol Dienestrol [ C18 H18 O2, overall=46.81, db=46.81, CAS ID=84-17-3, KEGG ID=C08090, METLIN ID=1999 ] 84-17-3 Dienestrol + 266.1296 1.395 46.81 C08090 (267.1375, 3947.93)(284.1623, 3241.86) FindByMolecularFeature C18 H18 O2 1
Dienestrol +3.828 Dienestrol [ C18 H18 O2, overall=61.59, db=61.59, CAS ID=84-17-3, KEGG ID=C08090, METLIN ID=1999 ] 84-17-3 Dienestrol +3.828 + 288.1119 3.828 61.59 C08090 (289.1192, 4900.22)(290.1257, 1531.73) FindByMolecularFeature C18 H18 O2 1
Diethofencarb Diethofencarb [ C14 H21 N O4, overall=62.51, db=62.51, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ] 87130-20-9 Diethofencarb + 267.1477 4.237 62.51 C11077 (268.155, 8413.88)(269.1546, 2158.22) FindByMolecularFeature C14 H21 N O4 1
Diethofencarb +1.165 Diethofencarb [ C14 H21 N O4, overall=39.00, db=39.00, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ] 87130-20-9 Diethofencarb +1.165 + 284.1734 1.165 39 C11077 (285.1806, 5574.9)(286.1784, 2294.89) FindByMolecularFeature C14 H21 N O4 1
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +1.021 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=75.75, db=75.75, KEGG ID=C04587, METLIN ID=66217 ] Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +1.021 + 221.1262 1.021 75.75 C04587 (222.1335, 10462.42)(223.1338, 1402.67) FindByMolecularFeature C9 H16 O5 1
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +2.999 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=25.23, db=25.23, KEGG ID=C04587, METLIN ID=66217 ] Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +2.999 + 204.1014 2.999 25.23 C04587 (187.0971, 5243.11)(227.0915, 5552.7)(205.1091, 2818.33) FindByMolecularFeature C9 H16 O5 1
Diethyl Oxalpropionate +3.306 Diethyl Oxalpropionate [ C9 H14 O5, overall=46.42, db=46.42, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate +3.306 + 202.0845 3.306 46.42 C04067 (185.081, 4442.1)(203.0919, 14232.93) FindByMolecularFeature C9 H14 O5 1
Diethyl Oxalpropionate +3.466 Diethyl Oxalpropionate [ C9 H14 O5, overall=48.31, db=48.31, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate +3.466 + 202.0851 3.466 48.31 C04067 (203.0923, 5431.47)(204.0903, 2092.08) FindByMolecularFeature C9 H14 O5 1
Diethyl Oxalpropionate -3.622 Diethyl Oxalpropionate [ C9 H14 O5, overall=86.11, db=86.11, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -3.622 - 202.0839 3.622 86.11 C04067 (201.0766, 16147.3)(202.0802, 1851.83) FindByMolecularFeature C9 H14 O5 1
Diethyl Oxalpropionate -4.076 Diethyl Oxalpropionate [ C9 H14 O5, overall=84.85, db=84.85, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -4.076 - 202.0835 4.076 84.85 C04067 (201.0763, 10899.57)(202.0805, 1150.37) FindByMolecularFeature C9 H14 O5 1
Diethylcarbamazine +4.906 Diethylcarbamazine [ C10 H21 N3 O, overall=85.66, db=85.66, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ] 90-89-1 Diethylcarbamazine +4.906 + 199.1691 4.906 85.66 C07968 (200.1764, 22735.94)(201.179, 2853.01) FindByMolecularFeature C10 H21 N3 O 1
Diethylene glycol +1.626 Diethylene glycol [ C4 H10 O3, overall=47.41, db=47.41, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +1.626 + 89.0362 1.626 47.41 C14689 (107.0701, 10994.06)(196.105, 1383.04) FindByMolecularFeature C4 H10 O3 1
Diethylene glycol +1.648 Diethylene glycol [ C4 H10 O3, overall=87.03, db=87.03, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +1.648 + 106.063 1.648 87.03 C14689 (107.0702, 48384.48)(108.0742, 2761.3) FindByMolecularFeature C4 H10 O3 1
diflorasone diacetate diflorasone diacetate [ C26 H32 F2 O7, overall=32.07, db=32.07, CAS ID=33564-31-7, METLIN ID=3983 ] 33564-31-7 diflorasone diacetate - 494.2103 1.378 32.07 (493.2031, 4558.36)(494.1977, 1971.57) FindByMolecularFeature C26 H32 F2 O7 1
Diflubenzuron -4.108 Diflubenzuron [ C14 H9 Cl F2 N2 O2, overall=48.68, db=48.68, CAS ID=35367-38-5, KEGG ID=C14427, METLIN ID=70053 ] 35367-38-5 Diflubenzuron -4.108 - 356.0348 4.108 48.68 C14427 (355.0276, 4803.79)(356.031, 962.44)(357.0242, 3302.16) FindByMolecularFeature C14 H9 Cl F2 N2 O2 1
digitogenin -9.965 digitogenin [ C27 H44 O5, overall=72.88, db=72.88, Lipid ID=LMST01080004, KEGG ID=C08896, METLIN ID=57755 ] digitogenin -9.965 - 448.3168 9.965 72.88 C08896 (447.3096, 3051.08)(448.3137, 920.02) FindByMolecularFeature C27 H44 O5 1 LMST01080004
digitonin digitonin [ C56 H92 O29, overall=56.14, db=56.14, Lipid ID=LMST01080003, KEGG ID=C00765, METLIN ID=57754 ] digitonin + 1245.6017 9.26 56.14 C00765 (1246.609, 3178.02)(1247.6088, 2241.73) FindByMolecularFeature C56 H92 O29 1 LMST01080003
Digitoxic acid Digitoxic acid [ C6 H12 O5, overall=47.57, db=47.57, Lipid ID=LMFA01050098, METLIN ID=35475 ] Digitoxic acid - 164.068 1.385 47.57 (327.1278, 1349.48)(163.0611, 2165.48) FindByMolecularFeature C6 H12 O5 1 LMFA01050098
Digitoxigenin Digitoxigenin [ C23 H34 O4, overall=68.82, db=68.82, Lipid ID=LMST01120001, CAS ID=143-62-4, METLIN ID=2045 ] 143-62-4 Digitoxigenin + 374.2459 6.889 68.82 (375.2532, 13005.0)(376.2554, 4641.62) FindByMolecularFeature C23 H34 O4 1 LMST01120001
Digoxigenin bisdigitoxoside Digoxigenin bisdigitoxoside [ C35 H54 O11, overall=66.63, db=66.63, CAS ID=5297-05-2, METLIN ID=2058 ] 5/2/5297 Digoxigenin bisdigitoxoside + 650.3682 8.152 66.63 (651.3755, 3478.52)(652.3778, 1474.99) FindByMolecularFeature C35 H54 O11 1
Digoxigenin bisdigitoxoside -8.157 Digoxigenin bisdigitoxoside [ C35 H54 O11, overall=63.76, db=63.76, CAS ID=5297-05-2, METLIN ID=2058 ] 5/2/5297 Digoxigenin bisdigitoxoside -8.157 - 650.3664 8.157 63.76 (649.3591, 1747.52)(650.365, 798.71) FindByMolecularFeature C35 H54 O11 1
Dihomomethionine Dihomomethionine [ C7 H15 N O2 S, overall=45.89, db=45.89, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ] Dihomomethionine + 212.1183 1.384 45.89 C17217 (195.1156, 13096.82)(213.1249, 7597.82) FindByMolecularFeature C7 H15 N O2 S 1
Dihomomethionine +2.32 Dihomomethionine [ C7 H15 N O2 S, overall=76.39, db=76.39, CAS ID=, KEGG ID=C17217, METLIN ID=64496 ] Dihomomethionine +2.32 + 177.0829 2.32 76.39 C17217 (178.0902, 16600.46)(179.0932, 1732.67) FindByMolecularFeature C7 H15 N O2 S 1
Dihydro-7-Desacetyldeoxygedunin Dihydro-7-Desacetyldeoxygedunin [ C26 H34 O5, overall=60.96, db=60.96, CAS ID=, METLIN ID=43755 ] Dihydro-7-Desacetyldeoxygedunin + 426.2405 6.893 60.96 (427.2477, 2852.07)(428.2512, 1447.03) FindByMolecularFeature C26 H34 O5 1
Dihydroaceanthrylene +1.363 Dihydroaceanthrylene [ C16 H12, overall=68.10, db=68.10, CAS ID=641-48-5, KEGG ID=C19401, METLIN ID=73104 ] 641-48-5 Dihydroaceanthrylene +1.363 + 204.0946 1.363 68.1 C19401 (205.1019, 12590.37)(206.1034, 3936.48)(207.1053, 1056.61) FindByMolecularFeature C16 H12 1
Dihydrocelastrol -9.057 Dihydrocelastrol [ C29 H40 O4, overall=68.60, db=68.60, CAS ID=, METLIN ID=44189 ] Dihydrocelastrol -9.057 - 452.2935 9.057 68.6 (451.2863, 3279.56)(452.2907, 1285.32) FindByMolecularFeature C29 H40 O4 1
Dihydrogambogic Acid Dihydrogambogic Acid [ C38 H46 O8, overall=66.19, db=66.19, CAS ID=, METLIN ID=43965 ] Dihydrogambogic Acid - 676.3251 3.493 66.19 (675.3178, 3929.45)(676.3209, 1120.12) FindByMolecularFeature C38 H46 O8 1
Dihydrojasmonic Acid, Methyl Ester Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=51.03, db=51.03, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester + 226.1583 7.769 51.03 (227.1656, 5831.54)(228.1639, 2057.52) FindByMolecularFeature C13 H22 O3 1
Dihydrojasmonic Acid, Methyl Ester +6.237 Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=58.98, db=58.98, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester +6.237 + 226.1571 6.237 58.98 (227.1643, 3087.49)(228.1681, 1530.45) FindByMolecularFeature C13 H22 O3 1
Dihydrolevobunolol +9.358 Dihydrolevobunolol [ C17 H27 N O3, overall=77.90, db=77.90, CAS ID=, METLIN ID=939 ] Dihydrolevobunolol +9.358 + 315.1818 9.358 77.9 (316.1891, 4948.11)(317.193, 1173.12) FindByMolecularFeature C17 H27 N O3 1
Dihydromikanolide Dihydromikanolide [ C15 H16 O6, overall=45.30, db=45.30, CAS ID=23758-04-5, KEGG ID=C09397, METLIN ID=67660 ] 23758-04-5 Dihydromikanolide - 292.0936 4.23 45.3 C09397 (291.0866, 1800.01)(337.09, 614.58) FindByMolecularFeature C15 H16 O6 1
Dihydrotetrabenazine Dihydrotetrabenazine [ C19 H29 N O3, overall=50.72, db=50.72, CAS ID=3466-75-9, METLIN ID=2801 ] 3466-75-9 Dihydrotetrabenazine + 336.2443 7.795 50.72 (337.2516, 6675.68)(338.2511, 2542.05)(339.2525, 1508.75) FindByMolecularFeature C19 H29 N O3 1
Dihydroxycarteolol M2 +3.293 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.61, db=83.61, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +3.293 + 324.1688 3.293 83.61 (325.1761, 17678.83)(326.1789, 3681.63) FindByMolecularFeature C16 H24 N2 O5 1
Dihydroxymelphalan Dihydroxymelphalan [ C13 H20 N2 O4, overall=47.44, db=47.44, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan + 268.1434 4.647 47.44 (291.134, 1906.6)(269.1498, 5432.57) FindByMolecularFeature C13 H20 N2 O4 1
Dihydroxymelphalan +3.331 Dihydroxymelphalan [ C13 H20 N2 O4, overall=40.43, db=40.43, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +3.331 + 268.1447 3.331 40.43 (291.1372, 1529.0)(269.151, 3621.13) FindByMolecularFeature C13 H20 N2 O4 1
Dihydrozeatin riboside +1.221 Dihydrozeatin riboside [ C15 H23 N5 O5, overall=77.27, db=77.27, CAS ID=, KEGG ID=C16447, METLIN ID=64078 ] Dihydrozeatin riboside +1.221 + 353.1694 1.221 77.27 C16447 (354.1767, 8744.23)(355.1828, 1779.64) FindByMolecularFeature C15 H23 N5 O5 1
Diisobutyl phthalate +1.013 Diisobutyl phthalate [ C16 H22 O4, overall=44.36, db=44.36, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate +1.013 + 300.1332 1.013 44.36 C15205 (301.1405, 14303.73)(302.1358, 4013.7) FindByMolecularFeature C16 H22 O4 1
Diisobutyl phthalate +12.048 Diisobutyl phthalate [ C16 H22 O4, overall=42.74, db=42.74, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate +12.048 + 278.1528 12.048 42.74 C15205 (301.1422, 6096.63)(279.1599, 5969.74) FindByMolecularFeature C16 H22 O4 1
Diisopropyl sulfate Diisopropyl sulfate [ C6 H14 O4 S, overall=46.30, db=46.30, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ] 10/6/2973 Diisopropyl sulfate + 91.0304 1.396 46.3 C19230 (109.0644, 1425.49)(200.0946, 5764.68) FindByMolecularFeature C6 H14 O4 S 1
Diisopropyl sulfate -3.178 Diisopropyl sulfate [ C6 H14 O4 S, overall=65.19, db=65.19, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ] 10/6/2973 Diisopropyl sulfate -3.178 - 182.0614 3.178 65.19 C19230 (181.0541, 8870.29)(182.0551, 1198.43) FindByMolecularFeature C6 H14 O4 S 1
Dikegulac +2.981 Dikegulac [ C12 H18 O7, overall=80.82, db=80.82, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ] 18467-77-1 Dikegulac +2.981 + 274.1057 2.981 80.82 C18825 (297.095, 9325.98)(298.0994, 1507.49)(292.1392, 2268.71) FindByMolecularFeature C12 H18 O7 1
Dikegulac +3.476 Dikegulac [ C12 H18 O7, overall=45.63, db=45.63, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ] 18467-77-1 Dikegulac +3.476 + 274.1042 3.476 45.63 C18825 (275.1118, 5632.85)(292.137, 1826.54) FindByMolecularFeature C12 H18 O7 1
Dikegulac +3.815 Dikegulac [ C12 H18 O7, overall=52.79, db=52.79, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ] 18467-77-1 Dikegulac +3.815 + 296.0842 3.815 52.79 C18825 (297.0915, 9109.83)(298.095, 1805.46) FindByMolecularFeature C12 H18 O7 1
Dimepiperate +1.623 Dimepiperate [ C15 H21 N O S, overall=51.78, db=51.78, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ] 61432-55-1 Dimepiperate +1.623 + 280.1639 1.623 51.78 C14571 (281.1711, 6412.49)(282.1755, 2920.25)(283.159, 1893.58) FindByMolecularFeature C15 H21 N O S 1
Dimepiperate +3.186 Dimepiperate [ C15 H21 N O S, overall=34.18, db=34.18, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ] 61432-55-1 Dimepiperate +3.186 + 263.1376 3.186 34.18 C14571 (264.1449, 4055.18)(265.1465, 1563.45) FindByMolecularFeature C15 H21 N O S 1
Dimethachlor +5.565 Dimethachlor [ C13 H18 Cl N O2, overall=84.55, db=84.55, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ] 50563-36-5 Dimethachlor +5.565 + 255.1039 5.565 84.55 C18718 (256.1112, 10448.84)(257.1149, 1522.29)(258.1092, 3774.45) FindByMolecularFeature C13 H18 Cl N O2 1
Dimethametryn Dimethametryn [ C11 H21 N5 S, overall=47.47, db=47.47, CAS ID=22936-75-0, KEGG ID=C18537, METLIN ID=72343 ] 22936-75-0 Dimethametryn + 125.0993 3.827 47.47 C18537 (148.0894, 2598.9)(273.1854, 2684.24) FindByMolecularFeature C11 H21 N5 S 1
Dimethoxane +1.395 Dimethoxane [ C8 H14 O4, overall=51.19, db=51.19, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ] 828-00-2 Dimethoxane +1.395 + 174.0899 1.395 51.19 C19402 (371.1704, 5374.5)(372.1761, 1725.98)(373.1704, 3596.15)(192.1222, 2627.82) FindByMolecularFeature C8 H14 O4 1
Dimethoxane -5.862 Dimethoxane [ C8 H14 O4, overall=79.19, db=79.19, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ] 828-00-2 Dimethoxane -5.862 - 174.089 5.862 79.19 C19402 (173.0817, 6845.16)(174.0852, 977.06) FindByMolecularFeature C8 H14 O4 1
Dimethyl sulfone Dimethyl sulfone [ C2 H6 O2 S, overall=77.06, db=77.06, CAS ID=67-71-0, KEGG ID=C11142, METLIN ID=7236, HMP ID=HMDB04983 ] 67-71-0 Dimethyl sulfone - 140.0142 1.05 77.06 C11142 (139.0069, 19595.3)(140.0106, 1031.2) FindByMolecularFeature C2 H6 O2 S 1 HMDB04983
Dimethylaminoethyl reserpilinate +5.481 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=60.71, db=60.71, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate +5.481 + 469.258 5.481 60.71 C13441 (470.2652, 3194.03)(471.2661, 1423.41) FindByMolecularFeature C26 H35 N3 O5 1
Dimethylaminoethyl reserpilinate +9.182 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=71.14, db=71.14, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate +9.182 + 469.2572 9.182 71.14 C13441 (470.2645, 3237.62)(471.2686, 1229.31) FindByMolecularFeature C26 H35 N3 O5 1
Dimethylaminoethyl reserpilinate -3.413 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=61.15, db=61.15, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate -3.413 - 469.2598 3.413 61.15 C13441 (468.2525, 4475.51)(469.2572, 928.62) FindByMolecularFeature C26 H35 N3 O5 1
Dimethylenetriurea Dimethylenetriurea [ C5 H12 N6 O3, overall=54.63, db=54.63, KEGG ID=C06385, METLIN ID=66392 ] Dimethylenetriurea + 226.0801 3.561 54.63 C06385 (227.0874, 6934.79)(228.088, 2372.94) FindByMolecularFeature C5 H12 N6 O3 1
dIMP dIMP [ C10 H13 N4 O7 P, overall=47.35, db=47.35, CAS ID=3393-18-8, KEGG ID=C06196, METLIN ID=58454, HMP ID=HMDB06555 ] 3393-18-8 dIMP - 332.0525 0.959 47.35 C06196 (331.0452, 3511.11)(391.0667, 673.4) FindByMolecularFeature C10 H13 N4 O7 P 1 HMDB06555
Di-n-hexyl phthalate Di-n-hexyl phthalate [ C20 H30 O4, overall=83.06, db=83.06, CAS ID=84-75-3, KEGG ID=C14504, METLIN ID=70110 ] 84-75-3 Di-n-hexyl phthalate - 334.2137 7.546 83.06 C14504 (333.2064, 7146.13)(334.2097, 1455.01) FindByMolecularFeature C20 H30 O4 1
Di-n-hexyl phthalate -9.634 Di-n-hexyl phthalate [ C20 H30 O4, overall=76.18, db=76.18, CAS ID=84-75-3, KEGG ID=C14504, METLIN ID=70110 ] 84-75-3 Di-n-hexyl phthalate -9.634 - 334.2137 9.634 76.18 C14504 (333.2064, 4042.88)(334.2099, 1136.67) FindByMolecularFeature C20 H30 O4 1
Dinobuton Dinobuton [ C14 H18 N2 O7, overall=66.55, db=66.55, CAS ID=973-21-7, KEGG ID=C18721, METLIN ID=72497 ] 973-21-7 Dinobuton - 326.1141 3.082 66.55 C18721 (325.1068, 14786.49)(326.1103, 2336.27)(327.1037, 1397.41) FindByMolecularFeature C14 H18 N2 O7 1
Dinoflagellate luciferin +6.824 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=73.11, db=73.11, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +6.824 + 588.295 6.824 73.11 C19704 (589.3022, 8676.79)(590.3037, 3264.25) FindByMolecularFeature C33 H40 N4 O6 1
Dinoflagellate luciferin +6.978 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=54.15, db=54.15, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +6.978 + 588.2939 6.978 54.15 C19704 (589.3011, 8377.63)(590.3077, 5575.51) FindByMolecularFeature C33 H40 N4 O6 1
Dinoflagellate luciferin +9.224 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=58.44, db=58.44, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +9.224 + 588.2936 9.224 58.44 C19704 (589.3009, 2298.55)(590.3046, 1482.95) FindByMolecularFeature C33 H40 N4 O6 1
Dinoflagellate luciferin -6.9 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=67.91, db=67.91, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin -6.9 - 588.2936 6.9 67.91 C19704 (587.2863, 2118.49)(588.2908, 931.44) FindByMolecularFeature C33 H40 N4 O6 1
Di-n-propylphthalate +1.005 Di-n-propylphthalate [ C14 H18 O4, overall=46.48, db=46.48, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ] 131-16-8 Di-n-propylphthalate +1.005 + 250.1195 1.005 46.48 C14469 (233.1147, 2334.99)(273.1092, 5397.14)(251.1269, 1153.78) FindByMolecularFeature C14 H18 O4 1
Dioscin Dioscin [ C46 H76 O16, overall=47.08, db=47.08, Lipid ID=LMST01080053, METLIN ID=84210 ] Dioscin - 884.509 9.234 47.08 (883.5017, 2403.01)(884.5061, 1534.28) FindByMolecularFeature C46 H76 O16 1 LMST01080053
Dioxacarb +4.915 Dioxacarb [ C11 H13 N O4, overall=62.99, db=62.99, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb +4.915 + 223.0855 4.915 62.99 C18953 (246.0746, 7788.81)(224.0927, 39485.21)(225.1035, 5558.08) FindByMolecularFeature C11 H13 N O4 1
Diphenoxylic acid(DPA) Diphenoxylic acid(DPA) [ C28 H28 N2 O2, overall=86.21, db=86.21, CAS ID=28782-42-5, KEGG ID=C07871, METLIN ID=2330 ] 28782-42-5 Diphenoxylic acid(DPA) + 446.1983 3.838 86.21 C07871 (447.2056, 25674.05)(448.2062, 9066.54)(449.2067, 2117.91) FindByMolecularFeature C28 H28 N2 O2 1
Diphenylphosphine Acid Diphenylphosphine Acid [ C17 H19 O3 P, overall=58.07, db=58.07, CAS ID=71140-70-0, METLIN ID=45330 ] 71140-70-0 Diphenylphosphine Acid + 319.1334 3.528 58.07 (320.1407, 13609.1)(321.1462, 4864.27) FindByMolecularFeature C17 H19 O3 P 1
Diphenylphosphine isopropyl ester Diphenylphosphine isopropyl ester [ C20 H25 O3 P, overall=63.47, db=63.47, METLIN ID=45301 ] Diphenylphosphine isopropyl ester + 344.1566 3.117 63.47 (345.1639, 2004.76)(346.1627, 554.1) FindByMolecularFeature C20 H25 O3 P 1
Dipyrocetyl Dipyrocetyl [ C11 H10 O6, overall=43.41, db=43.41, CAS ID=486-79-3, METLIN ID=43821 ] 486-79-3 Dipyrocetyl + 238.0477 3.21 43.41 (239.054, 2041.98)(256.0826, 1875.12) FindByMolecularFeature C11 H10 O6 1
Discadenine Discadenine [ C14 H20 N6 O2, overall=46.47, db=46.47, CAS ID=69832-12-8, KEGG ID=C01804, METLIN ID=64088 ] 69832-12-8 Discadenine + 321.1941 5.564 46.47 C01804 (322.2014, 3445.04)(323.193, 1865.75) FindByMolecularFeature C14 H20 N6 O2 1
Discadenine +4.283 Discadenine [ C14 H20 N6 O2, overall=64.11, db=64.11, CAS ID=69832-12-8, KEGG ID=C01804, METLIN ID=64088 ] 69832-12-8 Discadenine +4.283 + 304.1659 4.283 64.11 C01804 (305.1732, 6946.73)(306.1731, 1908.08) FindByMolecularFeature C14 H20 N6 O2 1
Disinomenine Disinomenine [ C38 H44 N2 O8, overall=21.62, db=21.62, KEGG ID=C16954, METLIN ID=71457 ] Disinomenine + 656.3057 6.331 21.62 C16954 (679.296, 1532.66)(657.312, 1630.33) FindByMolecularFeature C38 H44 N2 O8 1
Disinomenine +6.344 Disinomenine [ C38 H44 N2 O8, overall=61.63, db=61.63, KEGG ID=C16954, METLIN ID=71457 ] Disinomenine +6.344 + 678.2895 6.344 61.63 C16954 (679.2968, 5043.71)(680.2986, 1930.56) FindByMolecularFeature C38 H44 N2 O8 1
Disperse Blue 1 +3.152 Disperse Blue 1 [ C14 H12 N4 O2, overall=69.94, db=69.94, CAS ID=2475-45-8, KEGG ID=C19236, METLIN ID=72959 ] 2475-45-8 Disperse Blue 1 +3.152 + 285.1228 3.152 69.94 C19236 (286.1301, 8603.93)(287.1321, 1816.07)(288.1324, 1466.81) FindByMolecularFeature C14 H12 N4 O2 1
Disperse Blue 1 +4.783 Disperse Blue 1 [ C14 H12 N4 O2, overall=47.61, db=47.61, CAS ID=2475-45-8, KEGG ID=C19236, METLIN ID=72959 ] 2475-45-8 Disperse Blue 1 +4.783 + 268.0955 4.783 47.61 C19236 (291.0853, 4964.94)(269.1, 1525.18) FindByMolecularFeature C14 H12 N4 O2 1
Distemonanthin Distemonanthin [ C17 H10 O9, overall=79.36, db=79.36, Lipid ID=LMPK12113389, METLIN ID=51801 ] Distemonanthin - 404.0376 6.194 79.36 (403.0304, 4199.59)(404.0321, 796.22) FindByMolecularFeature C17 H10 O9 1 LMPK12113389
Disul Disul [ C8 H8 Cl2 O5 S, overall=51.83, db=51.83, CAS ID=149-26-8, KEGG ID=C19071, METLIN ID=72819 ] 149-26-8 Disul - 285.9466 1.777 51.83 C19071 (284.9394, 3221.31)(285.9401, 832.65) FindByMolecularFeature C8 H8 Cl2 O5 S 1
Diterpenoid EF-D +7.712 Diterpenoid EF-D [ C27 H38 O7, overall=70.22, db=70.22, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D +7.712 + 474.2598 7.712 70.22 C09086 (475.267, 8322.17)(476.2738, 2260.11) FindByMolecularFeature C27 H38 O7 1
Diterpenoid EF-D +8.957 Diterpenoid EF-D [ C27 H38 O7, overall=63.88, db=63.88, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D +8.957 + 474.259 8.957 63.88 C09086 (475.2662, 7230.61)(476.2725, 1812.39) FindByMolecularFeature C27 H38 O7 1
Diterpenoid EF-D -8.45 Diterpenoid EF-D [ C27 H38 O7, overall=54.52, db=54.52, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D -8.45 - 474.2577 8.45 54.52 C09086 (473.2505, 7220.47)(474.2537, 1865.89) FindByMolecularFeature C27 H38 O7 1
Diterpenoid EF-D -9.007 Diterpenoid EF-D [ C27 H38 O7, overall=53.32, db=53.32, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D -9.007 - 474.2579 9.007 53.32 C09086 (473.2506, 3484.15)(474.2544, 1178.22) FindByMolecularFeature C27 H38 O7 1
Dithianon Dithianon [ C14 H4 N2 O2 S2, overall=57.40, db=57.40, CAS ID=3347-22-6, KEGG ID=C18574, METLIN ID=72377 ] 3347-22-6 Dithianon + 295.9711 0.842 57.4 C18574 (296.9784, 10894.96)(297.9795, 4930.1)(298.9729, 5380.01) FindByMolecularFeature C14 H4 N2 O2 S2 1
Diuron Diuron [ C9 H10 Cl2 N2 O, overall=47.02, db=47.02, CAS ID=330-54-1, KEGG ID=C18428, METLIN ID=44240 ] 330-54-1 Diuron - 292.0391 0.963 47.02 C18428 (291.0305, 8087.78)(273.0237, 4006.29) FindByMolecularFeature C9 H10 Cl2 N2 O 1
Diuron -0.961 Diuron [ C9 H10 Cl2 N2 O, overall=55.56, db=55.56, CAS ID=330-54-1, KEGG ID=C18428, METLIN ID=44240 ] 330-54-1 Diuron -0.961 - 278.0233 0.961 55.56 C18428 (277.0161, 7405.07)(278.0181, 700.98) FindByMolecularFeature C9 H10 Cl2 N2 O 1
Divinylchlorophyll a +12.503 Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=56.85, db=56.85, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ] Divinylchlorophyll a +12.503 + 907.5447 12.503 56.85 C11850 (908.552, 1839.63)(909.5544, 1372.12) FindByMolecularFeature C55 H70 Mg N4 O5 1
DL-8-hydroxy stearic acid +13.439 DL-8-hydroxy stearic acid [ C18 H36 O3, overall=37.83, db=37.83, Lipid ID=LMFA01050060, METLIN ID=35438 ] DL-8-hydroxy stearic acid +13.439 + 300.2652 13.439 37.83 (323.2539, 2066.51)(318.3003, 1386.68) FindByMolecularFeature C18 H36 O3 1 LMFA01050060
DL-Methionine sulfoxide +1.398 DL-Methionine sulfoxide [ C5 H11 N O3 S, overall=44.27, db=44.27, CAS ID=62697-73-8, KEGG ID=, METLIN ID=6428, HMP ID=HMDB02005 ] 62697-73-8 DL-Methionine sulfoxide +1.398 + 160.0909 1.398 44.27 (183.079, 4413.47)(343.1729, 3670.21) FindByMolecularFeature C5 H11 N O3 S 1 HMDB02005
D-Lombricine D-Lombricine [ C6 H15 N4 O6 P, overall=42.82, db=42.82, CAS ID=, KEGG ID=C01726, METLIN ID=63423 ] D-Lombricine - 270.0734 1.612 42.82 C01726 (269.0645, 2002.79)(329.0898, 1379.98) FindByMolecularFeature C6 H15 N4 O6 P 1
DMPO +3.407 DMPO [ C6 H11 N O, overall=47.56, db=47.56, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO +3.407 + 113.084 3.407 47.56 (114.0913, 5176.09)(131.1178, 5592.96) FindByMolecularFeature C6 H11 N O 1
DMXB-A +4.209 DMXB-A [ C19 H20 N2 O2, overall=19.16, db=19.16, KEGG ID=C19905, METLIN ID=73425 ] DMXB-A +4.209 + 308.1504 4.209 19.16 C19905 (331.1407, 2030.74)(309.1562, 2177.18) FindByMolecularFeature C19 H20 N2 O2 1
Docosahexaenoyl Glycine Docosahexaenoyl Glycine [ C24 H35 N O3, overall=78.08, db=78.08, CAS ID=132850-40-9, METLIN ID=62993 ] 132850-40-9 Docosahexaenoyl Glycine + 407.2442 5.437 78.08 (408.2515, 10060.61)(409.2562, 2263.65) FindByMolecularFeature C24 H35 N O3 1
Dodeca-2(e),4(e)-dienoic acid isobutylamide Dodeca-2(e),4(e)-dienoic acid isobutylamide [ C16 H29 N O, overall=83.65, db=83.65, CAS ID=, METLIN ID=84957 ] Dodeca-2(e),4(e)-dienoic acid isobutylamide + 268.2515 7.471 83.65 (269.2588, 12288.13)(270.2625, 2657.32) FindByMolecularFeature C16 H29 N O 1
Dodeca-2(e),4(e)-dienoic acid isobutylamide +8.194 Dodeca-2(e),4(e)-dienoic acid isobutylamide [ C16 H29 N O, overall=97.25, db=97.25, CAS ID=, METLIN ID=84957 ] Dodeca-2(e),4(e)-dienoic acid isobutylamide +8.194 + 268.2521 8.194 97.25 (269.2594, 112009.61)(270.2628, 19028.51)(271.2663, 2495.14) FindByMolecularFeature C16 H29 N O 1
Doisynoestrol +6.132 Doisynoestrol [ C19 H22 O3, overall=69.77, db=69.77, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol +6.132 + 298.1551 6.132 69.77 C15453 (299.1624, 9503.56)(300.169, 2378.42) FindByMolecularFeature C19 H22 O3 1
Doisynoestrol +6.63 Doisynoestrol [ C19 H22 O3, overall=73.42, db=73.42, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol +6.63 + 298.157 6.63 73.42 C15453 (299.1642, 6665.55)(300.1684, 1937.49) FindByMolecularFeature C19 H22 O3 1
Doisynoestrol +6.968 Doisynoestrol [ C19 H22 O3, overall=72.78, db=72.78, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol +6.968 + 298.1586 6.968 72.78 C15453 (299.1658, 4641.32)(300.1678, 1172.52) FindByMolecularFeature C19 H22 O3 1
Dolasetron Dolasetron [ C19 H20 N2 O3, overall=45.66, db=45.66, CAS ID=115956-12-2, KEGG ID=C07866, METLIN ID=2347 ] 115956-12-2 Dolasetron + 324.1497 1.62 45.66 C07866 (325.159, 2371.9)(342.182, 2592.42) FindByMolecularFeature C19 H20 N2 O3 1
dolichodial dolichodial [ C10 H14 O2, overall=46.59, db=46.59, KEGG ID=C09777, METLIN ID=53306 ] dolichodial - 166.0991 5.244 46.59 C09777 (165.0924, 1031.11)(225.1128, 4063.78) FindByMolecularFeature C10 H14 O2 1
Dolichyl b-D-glucosyl phosphate -10.616 Dolichyl b-D-glucosyl phosphate [ C21 H39 O9 P, overall=34.05, db=34.05, CAS ID=220496-27-5, KEGG ID=C01246, METLIN ID=5969, HMP ID=HMDB01054 ] 220496-27-5 Dolichyl b-D-glucosyl phosphate -10.616 - 526.2506 10.616 34.05 C01246 (525.2433, 2793.95)(526.2448, 1129.5) FindByMolecularFeature C21 H39 O9 P 1 HMDB01054
Dolichyl diphosphate Dolichyl diphosphate [ C12 H26 O7 P2, overall=37.71, db=37.71, CAS ID=37247-98-6, KEGG ID=C00621, METLIN ID=6290, HMP ID=HMDB01513 ] 37247-98-6 Dolichyl diphosphate + 344.1129 4.32 37.71 C00621 (367.1027, 1907.9)(345.1195, 1788.04) FindByMolecularFeature C12 H26 O7 P2 1 HMDB01513
dolichyl D-xylosyl phosphates +12.33 dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=63.61, db=63.61, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ] dolichyl D-xylosyl phosphates +12.33 + 572.351 12.33 63.61 C01191 (573.3583, 8734.24)(574.3609, 2744.37) FindByMolecularFeature C30 H53 O8 P 1 LMPR03080011
Domoic acid Domoic acid [ C15 H21 N O6, overall=31.17, db=31.17, CAS ID=14277-97-5, KEGG ID=C13732, METLIN ID=69666 ] 14277-97-5 Domoic acid + 329.1499 3.104 31.17 C13732 (312.1466, 4239.52)(330.157, 1210.51) FindByMolecularFeature C15 H21 N O6 1
Dopamine 3-O-sulfate Dopamine 3-O-sulfate [ C8 H11 N O5 S, overall=43.99, db=43.99, CAS ID=51317-41-0, KEGG ID=C13690, METLIN ID=58380, HMP ID=HMDB06275 ] 51317-41-0 Dopamine 3-O-sulfate + 233.0368 3.042 43.99 C13690 (256.0261, 1154.32)(234.044, 3021.72) FindByMolecularFeature C8 H11 N O5 S 1 HMDB06275
Dopamine quinone Dopamine quinone [ C8 H9 N O2, overall=47.57, db=47.57, CAS ID=50673-96-6, KEGG ID=C17755, METLIN ID=64470 ] 50673-96-6 Dopamine quinone + 134.0369 1.041 47.57 C17755 (152.0707, 6327.08)(286.1068, 1358.13) FindByMolecularFeature C8 H9 N O2 1
Dopamine quinone +1.625 Dopamine quinone [ C8 H9 N O2, overall=47.57, db=47.57, CAS ID=50673-96-6, KEGG ID=C17755, METLIN ID=64470 ] 50673-96-6 Dopamine quinone +1.625 + 129.081 1.625 47.57 C17755 (152.0707, 3221.53)(281.1479, 1762.73) FindByMolecularFeature C8 H9 N O2 1
Dorzolamide Dorzolamide [ C10 H16 N2 O4 S3, overall=60.96, db=60.96, CAS ID=120279-96-1, KEGG ID=C06969, METLIN ID=2393 ] 120279-96-1 Dorzolamide - 370.0347 4.16 60.96 C06969 (369.0274, 24024.82)(370.0308, 4357.74)(371.0304, 1840.42) FindByMolecularFeature C10 H16 N2 O4 S3 1
Dorzolamide -4.452 Dorzolamide [ C10 H16 N2 O4 S3, overall=49.37, db=49.37, CAS ID=120279-96-1, KEGG ID=C06969, METLIN ID=2393 ] 120279-96-1 Dorzolamide -4.452 - 370.0346 4.452 49.37 C06969 (369.0273, 20973.1)(370.0306, 3580.05) FindByMolecularFeature C10 H16 N2 O4 S3 1
Dothistromin -4.458 Dothistromin [ C18 H12 O9, overall=70.17, db=70.17, CAS ID=31456-72-1, KEGG ID=C10334, METLIN ID=68254 ] 31456-72-1 Dothistromin -4.458 - 372.0477 4.458 70.17 C10334 (371.0404, 3245.66)(372.041, 793.49) FindByMolecularFeature C18 H12 O9 1
Doxapram Doxapram [ C24 H30 N2 O2, overall=45.64, db=45.64, CAS ID=309-29-5, METLIN ID=2435 ] 309-29-5 Doxapram + 378.23 13.729 45.64 (401.2191, 2234.34)(396.2643, 1478.13) FindByMolecularFeature C24 H30 N2 O2 1
Doxapram -10.004 Doxapram [ C24 H30 N2 O2, overall=60.04, db=60.04, CAS ID=309-29-5, METLIN ID=2435 ] 309-29-5 Doxapram -10.004 - 424.2368 10.004 60.04 (423.2295, 4325.91)(424.2342, 1523.96)(425.2284, 1484.11) FindByMolecularFeature C24 H30 N2 O2 1
Doxepin +5.049 Doxepin [ C19 H21 N O, overall=70.35, db=70.35, CAS ID=1668-19-5, KEGG ID=C06971, METLIN ID=2463 ] 1668-19-5 Doxepin +5.049 + 301.145 5.049 70.35 C06971 (302.1524, 58363.38)(303.1544, 7473.78)(603.2957, 6569.17)(604.2984, 2737.77) FindByMolecularFeature C19 H21 N O 1
D-Pantethine D-Pantethine [ C22 H42 N4 O8 S2, overall=47.47, db=47.47, CAS ID=16816-67-4, KEGG ID=C12661, METLIN ID=58175, HMP ID=HMDB03828 ] 16816-67-4 D-Pantethine + 554.2445 5.134 47.47 C12661 (577.2345, 1495.47)(555.2514, 2969.77) FindByMolecularFeature C22 H42 N4 O8 S2 1 HMDB03828
D-Phenyllactic acid +1.635 D-Phenyllactic acid [ C9 H10 O3, overall=20.12, db=20.12, METLIN ID=5547, HMP ID=HMDB00563 ] D-Phenyllactic acid +1.635 + 166.0607 1.635 20.12 (184.0941, 3158.16)(333.1295, 2861.2) FindByMolecularFeature C9 H10 O3 1 HMDB00563
DPPP DPPP [ C28 H19 P, overall=62.74, db=62.74, CAS ID=110231-30-6, METLIN ID=64850 ] 110231-30-6 DPPP - 432.1252 1.15 62.74 (431.1179, 3270.73)(432.1211, 1092.61) FindByMolecularFeature C28 H19 P 1
DPPP -3.193 DPPP [ C28 H19 P, overall=65.94, db=65.94, CAS ID=110231-30-6, METLIN ID=64850 ] 110231-30-6 DPPP -3.193 - 432.1255 3.193 65.94 (431.1182, 2352.65)(432.1247, 813.55) FindByMolecularFeature C28 H19 P 1
D-Thevetose +1.554 D-Thevetose [ C7 H14 O5, overall=43.02, db=43.02, KEGG ID=C16287, METLIN ID=71174 ] D-Thevetose +1.554 + 178.0849 1.554 43.02 C16287 (201.0743, 7982.52)(179.0917, 4302.91)(196.1187, 3143.85) FindByMolecularFeature C7 H14 O5 1
dTMP dTMP [ C10 H15 N2 O8 P, overall=57.42, db=57.42, CAS ID=365-07-1, KEGG ID=C00364, METLIN ID=3451 ] 365-07-1 dTMP - 322.0565 1.397 57.42 C00364 (321.0492, 3354.18)(322.054, 817.72)(323.0474, 764.3) FindByMolecularFeature C10 H15 N2 O8 P 1
D-Urobilin D-Urobilin [ C33 H40 N4 O6, overall=58.06, db=58.06, CAS ID=3947-38-4, KEGG ID=C05795, METLIN ID=58223, HMP ID=HMDB04161 ] 3947-38-4 D-Urobilin - 634.3002 7.163 58.06 C05795 (633.2929, 1836.77)(634.2943, 1115.02) FindByMolecularFeature C33 H40 N4 O6 1 HMDB04161
dXTP dXTP [ C10 H15 N4 O14 P3, overall=82.84, db=82.84, KEGG ID=C01348, METLIN ID=65585 ] dXTP + 507.9799 6.232 82.84 C01348 (508.9872, 10828.44)(509.9898, 1516.97) FindByMolecularFeature C10 H15 N4 O14 P3 1
Dyphylline +1.191 Dyphylline [ C10 H14 N4 O4, overall=83.63, db=83.63, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline +1.191 + 276.0828 1.191 83.63 C07819 (277.09, 60622.96)(278.0939, 7255.27) FindByMolecularFeature C10 H14 N4 O4 1
Echitovenine -7.5 Echitovenine [ C23 H28 N2 O4, overall=42.45, db=42.45, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ] Echitovenine -7.5 - 396.2039 7.5 42.45 C11784 (395.1962, 2035.64)(441.2035, 765.37) FindByMolecularFeature C23 H28 N2 O4 1
Ecklonialactone A Ecklonialactone A [ C18 H26 O3, overall=61.63, db=61.63, METLIN ID=65409 ] Ecklonialactone A + 312.1679 6.994 61.63 (313.1752, 4881.36)(314.1819, 1305.97) FindByMolecularFeature C18 H26 O3 1
Ecklonialactone A +4.672 Ecklonialactone A [ C18 H26 O3, overall=68.17, db=68.17, METLIN ID=65409 ] Ecklonialactone A +4.672 + 312.1681 4.672 68.17 (313.1754, 8280.11)(314.1781, 1925.73) FindByMolecularFeature C18 H26 O3 1
Ectocarpen Ectocarpen [ C11 H16, overall=47.58, db=47.58, CAS ID=33156-93-3, KEGG ID=C16993, METLIN ID=71487 ] 33156-93-3 Ectocarpen + 170.1066 1.622 47.58 C16993 (171.1145, 2799.22)(341.2183, 2259.3) FindByMolecularFeature C11 H16 1
edetate -0.961 edetate [ C10 H16 N2 O8, overall=83.03, db=83.03, CAS ID=, KEGG ID=C00284, METLIN ID=4007 ] edetate -0.961 - 292.0897 0.961 83.03 C00284 (291.0824, 15849.93)(292.0854, 1190.03)(293.0849, 1021.1) FindByMolecularFeature C10 H16 N2 O8 1
Eicosapentaenoic Acid ethyl ester Eicosapentaenoic Acid ethyl ester [ C22 H34 O2, overall=82.13, db=82.13, KEGG ID=C16184, METLIN ID=45153 ] Eicosapentaenoic Acid ethyl ester + 352.2393 9.992 82.13 C16184 (353.2466, 16490.82)(354.2507, 4599.62)(355.2448, 1152.64) FindByMolecularFeature C22 H34 O2 1
Elaeokanine C +5.514 Elaeokanine C [ C12 H21 N O2, overall=46.66, db=46.66, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ] 33023-03-9 Elaeokanine C +5.514 + 211.157 5.514 46.66 C10592 (212.1651, 1616.82)(229.1906, 4954.49) FindByMolecularFeature C12 H21 N O2 1
Elaeokanine C +7.209 Elaeokanine C [ C12 H21 N O2, overall=60.10, db=60.10, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ] 33023-03-9 Elaeokanine C +7.209 + 211.1581 7.209 60.1 C10592 (212.1654, 11451.82)(213.1616, 2705.83) FindByMolecularFeature C12 H21 N O2 1
Elatin(flavonoid) Elatin(flavonoid) [ C27 H30 O15, overall=64.03, db=64.03, Lipid ID=LMPK12110501, METLIN ID=48932 ] Elatin(flavonoid) - 594.1562 8.34 64.03 (593.1492, 2463.69)(594.1528, 903.15)(639.1538, 1089.84)(640.1582, 796.05) FindByMolecularFeature C27 H30 O15 1 LMPK12110501
Enantiomultijugin Enantiomultijugin [ C24 H22 O7, overall=75.38, db=75.38, Lipid ID=LMPK12110156, METLIN ID=48589 ] Enantiomultijugin - 422.1356 7.682 75.38 (421.1283, 4274.49)(422.1323, 1321.66) FindByMolecularFeature C24 H22 O7 1 LMPK12110156
Endomorphin-1 Endomorphin-1 [ C34 H38 N6 O5, overall=33.58, db=33.58, CAS ID=189388-22-5, KEGG ID=, METLIN ID=58308, HMP ID=HMDB05773 ] 189388-22-5 Endomorphin-1 + 610.2927 6.927 33.58 (611.2999, 5176.07)(612.3072, 3454.8) FindByMolecularFeature C34 H38 N6 O5 1 HMDB05773
Endothal -1.386 Endothal [ C8 H10 O5, overall=12.92, db=12.92, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.386 - 186.0555 1.386 12.92 C18724 (185.0471, 2046.79)(231.0545, 2226.26) FindByMolecularFeature C8 H10 O5 1
Endothal -1.388 Endothal [ C8 H10 O5, overall=37.65, db=37.65, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.388 - 232.0595 1.388 37.65 C18724 (231.0525, 2114.82)(213.041, 1513.58) FindByMolecularFeature C8 H10 O5 1
Endothal -1.617 Endothal [ C8 H10 O5, overall=46.90, db=46.90, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.617 - 232.0605 1.617 46.9 C18724 (231.0514, 1589.51)(291.0768, 1256.5) FindByMolecularFeature C8 H10 O5 1
Endothal -4.026 Endothal [ C8 H10 O5, overall=78.25, db=78.25, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -4.026 - 186.0529 4.026 78.25 C18724 (185.0456, 4221.11)(186.0508, 522.3) FindByMolecularFeature C8 H10 O5 1
Enicoflavine +1.622 Enicoflavine [ C10 H13 N O4, overall=20.56, db=20.56, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine +1.622 + 211.0873 1.622 20.56 C09946 (212.0945, 9769.94)(213.0912, 1779.86)(229.1212, 12719.4) FindByMolecularFeature C10 H13 N O4 1
Enicoflavine +1.666 Enicoflavine [ C10 H13 N O4, overall=73.12, db=73.12, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine +1.666 + 211.0861 1.666 73.12 C09946 (212.0934, 22332.93)(213.0958, 3222.29) FindByMolecularFeature C10 H13 N O4 1
ent-8-epi-15-D2c-IsoP ent-8-epi-15-D2c-IsoP [ C20 H32 O5, overall=62.48, db=62.48, Lipid ID=LMFA03110128, METLIN ID=75171 ] ent-8-epi-15-D2c-IsoP - 352.2243 6.914 62.48 (351.217, 2278.02)(352.2193, 799.88) FindByMolecularFeature C20 H32 O5 1 LMFA03110128
Entacapone Entacapone [ C15 H16 N2 O5, overall=41.48, db=41.48, CAS ID=130929-57-6, KEGG ID=C07943, METLIN ID=62873, HMP ID=HMDB12226 ] 130929-57-6 Entacapone - 175.0564 1.628 41.48 C07943 (349.1055, 2688.59)(174.049, 1015.69) FindByMolecularFeature C15 H16 N2 O5 1 HMDB12226
ent-Corey PG-Lactone Diol ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=24.99, db=24.99, METLIN ID=64780 ] ent-Corey PG-Lactone Diol + 290.1479 1.722 24.99 (291.1552, 9031.08)(292.1538, 4377.88) FindByMolecularFeature C15 H24 O4 1
ent-Corey PG-Lactone Diol +5.711 ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=43.42, db=43.42, METLIN ID=64780 ] ent-Corey PG-Lactone Diol +5.711 + 268.1685 5.711 43.42 (251.1655, 1583.27)(269.1758, 5360.65) FindByMolecularFeature C15 H24 O4 1
ent-Epifisetinidol-4beta-ol ent-Epifisetinidol-4beta-ol [ C15 H14 O6, overall=70.16, db=70.16, Lipid ID=LMPK12020182, METLIN ID=47398 ] ent-Epifisetinidol-4beta-ol - 290.0783 4.334 70.16 (289.0711, 2883.02)(290.0749, 744.79) FindByMolecularFeature C15 H14 O6 1 LMPK12020182
ent-Epifisetinidol-4beta-ol -5.232 ent-Epifisetinidol-4beta-ol [ C15 H14 O6, overall=65.60, db=65.60, Lipid ID=LMPK12020182, METLIN ID=47398 ] ent-Epifisetinidol-4beta-ol -5.232 - 290.0814 5.232 65.6 (289.0742, 7358.81)(290.0784, 1051.42) FindByMolecularFeature C15 H14 O6 1 LMPK12020182
EPA EPA [ C10 H13 N O, overall=24.64, db=24.64, CAS ID=5465-00-9, KEGG ID=C11487, METLIN ID=69063 ] 5465-00-9 EPA + 163.1014 5.811 24.64 C11487 (186.0913, 3135.55)(164.1069, 1653.04) FindByMolecularFeature C10 H13 N O 1
Ephedroxane Ephedroxane [ C11 H13 N O2, overall=71.39, db=71.39, CAS ID=16251-46-0, KEGG ID=C17902, METLIN ID=71935 ] 16251-46-0 Ephedroxane + 191.0954 3.201 71.39 C17902 (192.1019, 1834.69)(209.1292, 41934.96)(210.1303, 8182.02) FindByMolecularFeature C11 H13 N O2 1
Epibatidine +1.186 Epibatidine [ C11 H13 Cl N2, overall=49.56, db=49.56, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ] 140111-52-0 Epibatidine +1.186 + 208.0781 1.186 49.56 C11690 (209.0853, 8821.21)(210.0853, 2434.2) FindByMolecularFeature C11 H13 Cl N2 1
Epibatidine +3.444 Epibatidine [ C11 H13 Cl N2, overall=43.53, db=43.53, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ] 140111-52-0 Epibatidine +3.444 + 208.0771 3.444 43.53 C11690 (226.1115, 3233.38)(434.1861, 1351.03) FindByMolecularFeature C11 H13 Cl N2 1
Epibatidine +5.808 Epibatidine [ C11 H13 Cl N2, overall=44.29, db=44.29, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ] 140111-52-0 Epibatidine +5.808 + 208.0753 5.808 44.29 C11690 (209.0809, 1502.53)(226.1097, 3401.39) FindByMolecularFeature C11 H13 Cl N2 1
Epigallocatechin 3-O-p-coumarate Epigallocatechin 3-O-p-coumarate [ C24 H20 O9, overall=73.47, db=73.47, Lipid ID=LMPK12020117, METLIN ID=47333 ] Epigallocatechin 3-O-p-coumarate - 452.1094 6.192 73.47 (451.1021, 3195.69)(452.1047, 915.7) FindByMolecularFeature C24 H20 O9 1 LMPK12020117
Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester [ C37 H30 O17, overall=40.66, db=40.66, Lipid ID=LMPK12030008, KEGG ID=C10223, METLIN ID=47506 ] Epigallocatechin-(4beta-8)-epicatechin-3-O-gallate ester + 768.1341 6.64 40.66 C10223 (769.1413, 12145.99)(770.1396, 1218.74) FindByMolecularFeature C37 H30 O17 1 LMPK12030008
Epinine Epinine [ C9 H13 N O2, overall=55.47, db=55.47, CAS ID=501-15-5, KEGG ID=C07453, METLIN ID=66649 ] 501-15-5 Epinine + 167.0946 3.321 55.47 C07453 (168.1018, 6118.79)(169.0992, 1207.09) FindByMolecularFeature C9 H13 N O2 1
Epithienamycin B Epithienamycin B [ C13 H16 N2 O5 S, overall=97.12, db=97.12, KEGG ID=C17396, METLIN ID=71661 ] Epithienamycin B + 312.0784 4.161 97.12 C17396 (335.0677, 19656.59)(336.0711, 3606.53)(313.0857, 46470.01)(314.0885, 7568.82)(315.087, 3146.79) FindByMolecularFeature C13 H16 N2 O5 S 1
Epithienamycin D Epithienamycin D [ C13 H16 N2 O5 S, overall=68.25, db=68.25, CAS ID=65322-98-7, KEGG ID=C17398, METLIN ID=71663 ] 65322-98-7 Epithienamycin D - 312.077 4.152 68.25 C17398 (311.0697, 6110.29)(312.0736, 1256.17) FindByMolecularFeature C13 H16 N2 O5 S 1
epi-Tulipinolide diepoxide epi-Tulipinolide diepoxide [ C17 H22 O6, overall=58.70, db=58.70, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ] 39815-40-2 epi-Tulipinolide diepoxide + 322.1448 3.049 58.7 C09568 (323.1521, 6984.99)(324.1544, 1796.73)(325.1449, 1690.15) FindByMolecularFeature C17 H22 O6 1
epi-Tulipinolide diepoxide +4.98 epi-Tulipinolide diepoxide [ C17 H22 O6, overall=82.79, db=82.79, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ] 39815-40-2 epi-Tulipinolide diepoxide +4.98 + 339.1689 4.98 82.79 C09568 (340.1762, 6949.85)(341.1799, 1347.14) FindByMolecularFeature C17 H22 O6 1
epi-Tulipinolide diepoxide +6.958 epi-Tulipinolide diepoxide [ C17 H22 O6, overall=65.62, db=65.62, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ] 39815-40-2 epi-Tulipinolide diepoxide +6.958 + 339.1689 6.958 65.62 C09568 (340.1761, 6630.39)(341.1805, 1976.83) FindByMolecularFeature C17 H22 O6 1
Epothilone A Epothilone A [ C26 H39 N O6 S, overall=62.10, db=62.10, Lipid ID=LMPK04000040, KEGG ID=C12153, METLIN ID=41005 ] Epothilone A - 493.2489 6.587 62.1 C12153 (492.2417, 2676.3)(493.2456, 1086.33) FindByMolecularFeature C26 H39 N O6 S 1 LMPK04000040
Epoxycandidone Epoxycandidone [ C22 H24 O5, overall=71.41, db=71.41, Lipid ID=LMPK12140181, METLIN ID=52670 ] Epoxycandidone - 368.1647 7.077 71.41 (367.1574, 3173.42)(368.1597, 740.97) FindByMolecularFeature C22 H24 O5 1 LMPK12140181
Equilin sulfate Equilin sulfate [ C18 H20 O5 S, overall=46.01, db=46.01, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ] 16680-47-0 Equilin sulfate - 348.1038 1.042 46.01 C13416 (347.0966, 3395.99)(407.1176, 1485.26) FindByMolecularFeature C18 H20 O5 S 1
Equilin sulfate +1.336 Equilin sulfate [ C18 H20 O5 S, overall=45.61, db=45.61, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ] 16680-47-0 Equilin sulfate +1.336 + 326.1185 1.336 45.61 C13416 (349.1096, 2625.35)(344.1494, 1677.47) FindByMolecularFeature C18 H20 O5 S 1
Equilin sulfate +1.629 Equilin sulfate [ C18 H20 O5 S, overall=44.19, db=44.19, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ] 16680-47-0 Equilin sulfate +1.629 + 348.1041 1.629 44.19 C13416 (349.1115, 7192.9)(366.1367, 1337.58) FindByMolecularFeature C18 H20 O5 S 1
Equilin sulfate -1.064 Equilin sulfate [ C18 H20 O5 S, overall=76.13, db=76.13, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ] 16680-47-0 Equilin sulfate -1.064 - 348.1042 1.064 76.13 C13416 (347.097, 4391.23)(348.1004, 982.28)(349.0991, 757.4) FindByMolecularFeature C18 H20 O5 S 1
Ergine Ergine [ C16 H17 N3 O, overall=54.28, db=54.28, CAS ID=478-94-4, KEGG ID=C09160, METLIN ID=67474 ] 478-94-4 Ergine - 313.1435 7.616 54.28 C09160 (312.1362, 3332.5)(313.1429, 1001.87)(314.1351, 1244.13) FindByMolecularFeature C16 H17 N3 O 1
Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)- Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)- [ C18 H22 N2 O3, overall=81.07, db=81.07, CAS ID=105115-77-3, METLIN ID=1520 ] 105115-77-3 Ergoline-1-carboxaldehyde, 8-(hydroxymethyl)-10-methoxy-6-methyl-, (8b)- + 314.163 3.656 81.07 (315.1703, 5264.59)(316.1733, 1316.69) FindByMolecularFeature C18 H22 N2 O3 1
Erioflorin methacrylate +1.39 Erioflorin methacrylate [ C23 H28 O7, overall=31.16, db=31.16, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate +1.39 + 416.1858 1.39 31.16 C09413 (417.1936, 2246.74)(434.2186, 1486.38) FindByMolecularFeature C23 H28 O7 1
Erioflorin methacrylate +1.618 Erioflorin methacrylate [ C23 H28 O7, overall=50.08, db=50.08, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate +1.618 + 416.187 1.618 50.08 C09413 (417.1951, 1661.43)(434.2205, 3913.59)(435.2086, 1633.08) FindByMolecularFeature C23 H28 O7 1
Erioflorin methacrylate -6.391 Erioflorin methacrylate [ C23 H28 O7, overall=76.59, db=76.59, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate -6.391 - 416.1849 6.391 76.59 C09413 (415.1776, 3433.69)(416.1803, 945.45) FindByMolecularFeature C23 H28 O7 1
Erioflorin methacrylate -7.404 Erioflorin methacrylate [ C23 H28 O7, overall=68.92, db=68.92, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate -7.404 - 416.1859 7.404 68.92 C09413 (415.1786, 1977.02)(416.1806, 549.55) FindByMolecularFeature C23 H28 O7 1
Eriosemaone C Eriosemaone C [ C31 H30 O8, overall=60.02, db=60.02, Lipid ID=LMPK12140004, METLIN ID=52494 ] Eriosemaone C - 576.1995 7.183 60.02 (575.1909, 2574.9)(576.192, 1052.79)(557.187, 865.06) FindByMolecularFeature C31 H30 O8 1 LMPK12140004
Erosnin Erosnin [ C18 H8 O6, overall=79.15, db=79.15, Lipid ID=LMPK12090021, METLIN ID=48335 ] Erosnin - 320.0317 0.961 79.15 (319.0244, 3969.55)(320.0275, 966.49) FindByMolecularFeature C18 H8 O6 1 LMPK12090021
Erosone -1.384 Erosone [ C20 H16 O6, overall=54.25, db=54.25, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -1.384 - 370.1022 1.384 54.25 (369.0962, 589.6)(351.0842, 5096.61)(352.0869, 1363.89) FindByMolecularFeature C20 H16 O6 1 LMPK12060010
Erosone -1.607 Erosone [ C20 H16 O6, overall=50.61, db=50.61, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -1.607 - 352.0925 1.607 50.61 (351.0852, 4617.16)(352.0912, 552.25)(353.0882, 696.17) FindByMolecularFeature C20 H16 O6 1 LMPK12060010
Erosone -1.612 Erosone [ C20 H16 O6, overall=70.78, db=70.78, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -1.612 - 370.1032 1.612 70.78 (369.0957, 698.44)(351.0854, 4095.59)(352.0893, 1046.92) FindByMolecularFeature C20 H16 O6 1 LMPK12060010
Eruberin C Eruberin C [ C31 H42 O15, overall=55.78, db=55.78, Lipid ID=LMPK12020172, METLIN ID=47388 ] Eruberin C - 714.2697 4.004 55.78 (713.2624, 1973.8)(714.2686, 682.59) FindByMolecularFeature C31 H42 O15 1 LMPK12020172
Erybraedin E Erybraedin E [ C22 H20 O4, overall=78.22, db=78.22, Lipid ID=LMPK12070010, METLIN ID=48099 ] Erybraedin E + 366.1458 0.945 78.22 (349.1425, 37771.79)(350.1458, 6115.03)(351.1531, 2911.12)(367.1528, 3010.94) FindByMolecularFeature C22 H20 O4 1 LMPK12070010
Erythroxanthin sulfate Erythroxanthin sulfate [ C40 H54 O7 S, overall=50.73, db=50.73, Lipid ID=LMPR01070147, METLIN ID=41402 ] Erythroxanthin sulfate + 678.3565 13.833 50.73 (679.3638, 3949.04)(680.3655, 1781.35) FindByMolecularFeature C40 H54 O7 S 1 LMPR01070147
Eseridine Eseridine [ C15 H21 N3 O3, overall=62.50, db=62.50, CAS ID=25573-43-7, KEGG ID=C09176, METLIN ID=67489 ] 25573-43-7 Eseridine + 308.1853 3.887 62.5 C09176 (309.1926, 3711.14)(310.1942, 1215.15) FindByMolecularFeature C15 H21 N3 O3 1
Esmolol Esmolol [ C16 H25 N O4, overall=62.73, db=62.73, CAS ID=103598-03-4, KEGG ID=C06980, METLIN ID=2576 ] 103598-03-4 Esmolol + 317.159 3.081 62.73 C06980 (318.1663, 6837.79)(319.1722, 2077.24)(320.1713, 1813.82) FindByMolecularFeature C16 H25 N O4 1
Esprocarb Esprocarb [ C15 H23 N O S, overall=49.63, db=49.63, CAS ID=85785-20-2, KEGG ID=C14526, METLIN ID=70127 ] 85785-20-2 Esprocarb + 265.1528 1.398 49.63 C14526 (248.1495, 13484.89)(249.1452, 4308.84)(288.1428, 5048.38)(266.1592, 4472.68) FindByMolecularFeature C15 H23 N O S 1
Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate [ C18 H25 O5 P, overall=47.28, db=47.28, KEGG ID=C15424, METLIN ID=70893 ] Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate + 352.1439 6.841 47.28 C15424 (375.1347, 1524.12)(353.1509, 4503.57) FindByMolecularFeature C18 H25 O5 P 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.333 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=73.02, db=73.02, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.333 + 436.1857 10.333 73.02 C15382 (437.193, 8283.12)(438.1971, 2808.98) FindByMolecularFeature C24 H30 O6 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.682 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=65.56, db=65.56, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.682 + 436.1863 10.682 65.56 C15382 (437.1936, 4472.85)(438.1965, 1796.62) FindByMolecularFeature C24 H30 O6 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.966 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=80.85, db=80.85, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +10.966 + 436.1868 10.966 80.85 C15382 (437.194, 4872.19)(438.1976, 1328.52) FindByMolecularFeature C24 H30 O6 1
Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +9.992 Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate [ C24 H30 O6, overall=62.64, db=62.64, KEGG ID=C15382, METLIN ID=70852 ] Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate +9.992 + 436.1861 9.992 62.64 C15382 (437.1934, 4360.8)(438.1968, 1933.24) FindByMolecularFeature C24 H30 O6 1
Estradiol acetate Estradiol acetate [ C20 H26 O3, overall=43.21, db=43.21, CAS ID=4245-41-4, METLIN ID=43499 ] 4245-41-4 Estradiol acetate + 332.1983 5.982 43.21 (315.1943, 1944.88)(333.2061, 1860.65) FindByMolecularFeature C20 H26 O3 1
Estradiol-17-phenylpropionate Estradiol-17-phenylpropionate [ C27 H32 O3, overall=58.24, db=58.24, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ] 26443-03-8 Estradiol-17-phenylpropionate + 426.2204 1.622 58.24 C14645 (427.2277, 11334.32)(428.231, 2746.86) FindByMolecularFeature C27 H32 O3 1
Estradiol-17-phenylpropionate +9.99 Estradiol-17-phenylpropionate [ C27 H32 O3, overall=85.42, db=85.42, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ] 26443-03-8 Estradiol-17-phenylpropionate +9.99 + 404.2354 9.99 85.42 C14645 (427.2247, 48365.63)(428.2279, 12480.85)(429.2275, 4879.1)(430.2299, 695.6)(831.4505, 2278.94) FindByMolecularFeature C27 H32 O3 1
Estramustine phosphate Estramustine phosphate [ C23 H32 Cl2 N O6 P, overall=32.35, db=32.35, CAS ID=52205-73-9, KEGG ID=C13031, METLIN ID=69525 ] 52205-73-9 Estramustine phosphate + 519.134 13.15 32.35 C13031 (520.1413, 3713.24)(521.1375, 2627.83) FindByMolecularFeature C23 H32 Cl2 N O6 P 1
Estriol Methyl Ether +3.882 Estriol Methyl Ether [ C19 H26 O3, overall=29.93, db=29.93, CAS ID=1474-53-9, KEGG ID=C15216, METLIN ID=43542 ] 1474-53-9 Estriol Methyl Ether +3.882 + 302.1851 3.882 29.93 C15216 (325.1749, 3999.9)(303.1908, 2433.7) FindByMolecularFeature C19 H26 O3 1
estrone 3-sulfate estrone 3-sulfate [ C18 H22 O5 S, overall=47.20, db=47.20, Lipid ID=LMST02010043, CAS ID=481-97-0, KEGG ID=C02538, METLIN ID=3556, HMP ID=HMDB01425 ] 481-97-0 estrone 3-sulfate + 350.1198 1.118 47.2 C02538 (351.1257, 2632.4)(368.1558, 1710.13) FindByMolecularFeature C18 H22 O5 S 1 HMDB01425 LMST02010043
Etacelasil Etacelasil [ C11 H25 Cl O6 Si, overall=36.73, db=36.73, CAS ID=37894-46-5, KEGG ID=C19131, METLIN ID=72873 ] 37894-46-5 Etacelasil - 316.1138 1.387 36.73 C19131 (315.1048, 1055.62)(361.1122, 3428.25)(362.1123, 930.46) FindByMolecularFeature C11 H25 Cl O6 Si 1
Ethacrynic acid M1 Ethacrynic acid M1 [ C16 H21 N O6 S, overall=91.07, db=91.07, CAS ID=, METLIN ID=2585 ] Ethacrynic acid M1 - 355.1075 6.428 91.07 (354.1002, 8466.53)(355.1034, 1645.66)(356.1025, 785.01) FindByMolecularFeature C16 H21 N O6 S 1
Ethacrynic acid M1 -6.495 Ethacrynic acid M1 [ C16 H21 N O6 S, overall=94.51, db=94.51, CAS ID=, METLIN ID=2585 ] Ethacrynic acid M1 -6.495 - 355.1078 6.495 94.51 (354.1006, 30213.25)(355.1035, 5606.71)(356.1013, 1498.61) FindByMolecularFeature C16 H21 N O6 S 1
Ethadione +1.394 Ethadione [ C7 H11 N O3, overall=6.67, db=6.67, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione +1.394 + 157.0762 1.394 6.67 C17724 (180.0665, 1718.68)(158.0835, 2717.64)(315.1591, 4026.65) FindByMolecularFeature C7 H11 N O3 1
Ethadione +2.143 Ethadione [ C7 H11 N O3, overall=47.31, db=47.31, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione +2.143 + 157.0748 2.143 47.31 C17724 (180.0659, 1819.21)(158.0814, 2634.12) FindByMolecularFeature C7 H11 N O3 1
Ethambutol Ethambutol [ C10 H24 N2 O2, overall=82.50, db=82.50, CAS ID=74-55-5, KEGG ID=C06984, METLIN ID=2587 ] 74-55-5 Ethambutol + 204.1842 0.926 82.5 C06984 (205.1915, 15724.46)(206.1956, 2218.25) FindByMolecularFeature C10 H24 N2 O2 1
Ethidimuron Ethidimuron [ C7 H12 N4 O3 S2, overall=53.10, db=53.10, CAS ID=30043-49-3, KEGG ID=C19092, METLIN ID=72834 ] 30043-49-3 Ethidimuron - 264.0334 0.964 53.1 C19092 (263.0262, 10585.58)(264.0325, 1419.62) FindByMolecularFeature C7 H12 N4 O3 S2 1
Ethionamide Ethionamide [ C8 H10 N2 S, overall=88.37, db=88.37, CAS ID=536-33-4, KEGG ID=C07665, METLIN ID=2591 ] 536-33-4 Ethionamide - 166.0553 5.601 88.37 C07665 (165.0481, 110911.51)(166.0513, 12396.44)(167.0538, 1467.06)(211.0528, 1553.18) FindByMolecularFeature C8 H10 N2 S 1
Ethirimol Ethirimol [ C11 H19 N3 O, overall=58.29, db=58.29, CAS ID=23947-60-6, KEGG ID=C18828, METLIN ID=72593 ] 23947-60-6 Ethirimol + 209.1528 4.229 58.29 C18828 (210.1601, 5864.92)(211.1605, 1519.21) FindByMolecularFeature C11 H19 N3 O 1
Ethirimol +0.936 Ethirimol [ C11 H19 N3 O, overall=28.29, db=28.29, CAS ID=23947-60-6, KEGG ID=C18828, METLIN ID=72593 ] 23947-60-6 Ethirimol +0.936 + 209.1504 0.936 28.29 C18828 (232.1387, 1712.67)(210.1578, 11979.8) FindByMolecularFeature C11 H19 N3 O 1
Ethopropazine +3.226 Ethopropazine [ C19 H24 N2 S, overall=59.47, db=59.47, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ] 1094-08-2 Ethopropazine +3.226 + 312.1678 3.226 59.47 D03276 (313.1751, 5892.48)(314.1733, 1682.64) FindByMolecularFeature C19 H24 N2 S 1
Ethopropazine +3.655 Ethopropazine [ C19 H24 N2 S, overall=45.86, db=45.86, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ] 1094-08-2 Ethopropazine +3.655 + 312.1681 3.655 45.86 D03276 (313.1753, 3803.52)(314.1701, 2333.68) FindByMolecularFeature C19 H24 N2 S 1
Ethosuximide Ethosuximide [ C7 H11 N O2, overall=47.49, db=47.49, CAS ID=77-67-8, KEGG ID=C07505, METLIN ID=2595 ] 77-67-8 Ethosuximide + 141.0789 3.579 47.49 C07505 (142.0864, 14650.9)(283.1603, 1890.16) FindByMolecularFeature C7 H11 N O2 1
Ethoxyquin Ethoxyquin [ C14 H19 N O, overall=70.17, db=70.17, CAS ID=91-53-2, METLIN ID=44287 ] 91-53-2 Ethoxyquin + 239.1286 3.037 70.17 (240.1359, 25687.1)(241.137, 5946.64) FindByMolecularFeature C14 H19 N O 1
Ethoxyquin +3.666 Ethoxyquin [ C14 H19 N O, overall=60.39, db=60.39, CAS ID=91-53-2, METLIN ID=44287 ] 91-53-2 Ethoxyquin +3.666 + 239.1277 3.666 60.39 (240.135, 6505.19)(241.1423, 1737.23) FindByMolecularFeature C14 H19 N O 1
Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate [ C14 H15 N O4, overall=52.10, db=52.10, CAS ID=57056-57-2, METLIN ID=44535 ] 57056-57-2 Ethyl 1-benzyl-3-hydroxy- 2-oxo[5H]pyrrole-4-carboxylate + 261.1005 0.975 52.1 (262.1078, 10149.24)(263.1215, 2215.58) FindByMolecularFeature C14 H15 N O4 1
Ethyl 3-(N-butylacetamido)propionate +3.328 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=79.77, db=79.77, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate +3.328 + 215.1525 3.328 79.77 C18830 (216.1598, 11634.57)(217.1615, 1893.16) FindByMolecularFeature C11 H21 N O3 1
Ethyl 3-(N-butylacetamido)propionate +3.631 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=60.48, db=60.48, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate +3.631 + 215.1546 3.631 60.48 C18830 (238.1443, 18291.12)(239.1474, 2234.53)(216.1587, 2914.37) FindByMolecularFeature C11 H21 N O3 1
Ethyl isobutyl ketone -6.946 Ethyl isobutyl ketone [ C7 H14 O, overall=47.50, db=47.50, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ] 623-56-3 Ethyl isobutyl ketone -6.946 - 114.1046 6.946 47.5 (113.0971, 805.33)(159.1028, 3330.34) FindByMolecularFeature C7 H14 O 1 HMDB05841
Ethyl methanesulfonate Ethyl methanesulfonate [ C3 H8 O3 S, overall=98.53, db=98.53, CAS ID=62-50-0, KEGG ID=C19239, METLIN ID=72962 ] 62-50-0 Ethyl methanesulfonate - 170.0251 1.384 98.53 C19239 (169.0178, 44456.54)(170.0207, 2803.5)(171.0164, 1972.29) FindByMolecularFeature C3 H8 O3 S 1
Ethyl phenothiazine-2-carbamate Ethyl phenothiazine-2-carbamate [ C15 H14 N2 O2 S, overall=42.45, db=42.45, CAS ID=37711-29-8, METLIN ID=1352 ] 37711-29-8 Ethyl phenothiazine-2-carbamate - 286.0764 1.386 42.45 (571.1458, 1004.13)(285.0691, 1429.08) FindByMolecularFeature C15 H14 N2 O2 S 1
Ethyl syringate +5.005 Ethyl syringate [ C11 H14 O5, overall=42.90, db=42.90, CAS ID=3943-80-4, METLIN ID=84963 ] 3943-80-4 Ethyl syringate +5.005 + 226.0853 5.005 42.9 (249.0744, 6799.31)(244.1194, 2230.83) FindByMolecularFeature C11 H14 O5 1
Ethyl-imidazole carboxylate +1.708 Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=47.60, db=47.60, CAS ID=23785-21-9, METLIN ID=2646 ] 23785-21-9 Ethyl-imidazole carboxylate +1.708 + 123.0324 1.708 47.6 (141.0658, 5391.02)(264.1011, 2622.1) FindByMolecularFeature C6 H8 N2 O2 1
Ethyl-L-NIO +1.399 Ethyl-L-NIO [ C9 H19 N3 O2, overall=44.24, db=44.24, CAS ID=150403-97-7, METLIN ID=45488 ] 150403-97-7 Ethyl-L-NIO +1.399 + 201.147 1.399 44.24 (224.1361, 6275.63)(202.1544, 6227.46) FindByMolecularFeature C9 H19 N3 O2 1
Ethyl-p-coumarate +5.081 Ethyl-p-coumarate [ C11 H12 O3, overall=51.35, db=51.35, CAS ID=2979-06-8, METLIN ID=84964 ] 6/8/2979 Ethyl-p-coumarate +5.081 + 192.0795 5.081 51.35 (193.0858, 1436.03)(210.1133, 34766.8)(211.123, 6856.44) FindByMolecularFeature C11 H12 O3 1
Euchretin A Euchretin A [ C30 H30 O7, overall=60.73, db=60.73, Lipid ID=LMPK12160011, METLIN ID=53190 ] Euchretin A - 562.2172 7.863 60.73 (561.2099, 2318.78)(562.2152, 698.47) FindByMolecularFeature C30 H30 O7 1 LMPK12160011
Euchretin B Euchretin B [ C25 H24 O7, overall=79.88, db=79.88, Lipid ID=LMPK12160007, METLIN ID=53186 ] Euchretin B - 436.153 4.336 79.88 (435.1457, 3810.81)(436.1488, 940.84) FindByMolecularFeature C25 H24 O7 1 LMPK12160007
Euphornin -6.55 Euphornin [ C33 H44 O9, overall=84.33, db=84.33, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ] 80454-47-3 Euphornin -6.55 - 584.3007 6.55 84.33 C19991 (583.2934, 7967.4)(584.2964, 2681.09)(585.2951, 1023.83) FindByMolecularFeature C33 H44 O9 1
Euphornin -7.081 Euphornin [ C33 H44 O9, overall=62.49, db=62.49, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ] 80454-47-3 Euphornin -7.081 - 584.3011 7.081 62.49 C19991 (583.2938, 3017.39)(584.295, 1237.78) FindByMolecularFeature C33 H44 O9 1
Euxanthone -6.659 Euxanthone [ C13 H8 O4, overall=85.12, db=85.12, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ] 529-61-3 Euxanthone -6.659 - 228.042 6.659 85.12 C10061 (227.0347, 5699.99)(228.0378, 920.18) FindByMolecularFeature C13 H8 O4 1
Evadol +0.93 Evadol [ C16 H19 N O3, overall=47.34, db=47.34, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol +0.93 + 128.0558 0.93 47.34 C15360 (151.0489, 1393.48)(129.0638, 2577.97)(274.1435, 3111.16) FindByMolecularFeature C16 H19 N O3 1
Evadol +3.74 Evadol [ C16 H19 N O3, overall=66.67, db=66.67, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol +3.74 + 273.1365 3.74 66.67 C15360 (296.1233, 1618.85)(291.1707, 8468.46)(292.1649, 1913.41) FindByMolecularFeature C16 H19 N O3 1
Evadol +7.802 Evadol [ C16 H19 N O3, overall=78.10, db=78.10, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol +7.802 + 273.1379 7.802 78.1 C15360 (274.1451, 8832.46)(275.1482, 1836.21) FindByMolecularFeature C16 H19 N O3 1
Evasterioside A Evasterioside A [ C33 H56 O12 S, overall=63.91, db=63.91, Lipid ID=LMST05050012, METLIN ID=84932 ] Evasterioside A - 676.349 5.5 63.91 (675.3417, 3895.24)(676.3464, 1461.32) FindByMolecularFeature C33 H56 O12 S 1 LMST05050012
Evasterioside C Evasterioside C [ C31 H52 O12 S, overall=55.53, db=55.53, Lipid ID=LMST05050008, METLIN ID=84928 ] Evasterioside C + 670.3019 6.942 55.53 (671.3091, 3208.0)(672.3078, 1431.64)(673.3165, 1328.16) FindByMolecularFeature C31 H52 O12 S 1 LMST05050008
Evasterioside E Evasterioside E [ C37 H64 O13, overall=63.97, db=63.97, Lipid ID=LMST05050010, METLIN ID=84930 ] Evasterioside E + 716.435 6.386 63.97 (717.4423, 8173.26)(718.4457, 1984.43) FindByMolecularFeature C37 H64 O13 1 LMST05050010
F4-Neuroprostane (7-series) +7.082 F4-Neuroprostane (7-series) [ C22 H34 O5, overall=29.50, db=29.50, KEGG ID=C13819, METLIN ID=69717 ] F4-Neuroprostane (7-series) +7.082 + 378.2384 7.082 29.5 C13819 (401.2305, 1176.29)(396.2716, 2678.09) FindByMolecularFeature C22 H34 O5 1
Fabianine Fabianine [ C14 H21 N O, overall=83.53, db=83.53, CAS ID=6871-51-8, KEGG ID=C09949, METLIN ID=68036 ] 6871-51-8 Fabianine + 241.1435 4.223 83.53 C09949 (242.1508, 16176.94)(243.1543, 2137.56) FindByMolecularFeature C14 H21 N O 1
Fagomine +1.611 Fagomine [ C6 H13 N O3, overall=47.42, db=47.42, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +1.611 + 147.0896 1.611 47.42 C10144 (317.1677, 1986.33)(148.097, 4151.42) FindByMolecularFeature C6 H13 N O3 1
Famciclovir +1.622 Famciclovir [ C14 H19 N5 O4, overall=27.54, db=27.54, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ] 104227-87-4 Famciclovir +1.622 + 321.1438 1.622 27.54 C06993 (322.1511, 5292.36)(323.1496, 1972.13)(324.1452, 2253.27) FindByMolecularFeature C14 H19 N5 O4 1
Famciclovir +3.053 Famciclovir [ C14 H19 N5 O4, overall=55.11, db=55.11, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ] 104227-87-4 Famciclovir +3.053 + 343.1258 3.053 55.11 C06993 (344.1331, 3305.09)(345.1339, 1671.03) FindByMolecularFeature C14 H19 N5 O4 1
Famciclovir +7.872 Famciclovir [ C14 H19 N5 O4, overall=45.70, db=45.70, CAS ID=104227-87-4, KEGG ID=C06993, METLIN ID=2650 ] 104227-87-4 Famciclovir +7.872 + 316.1871 7.872 45.7 C06993 (339.1783, 2180.36)(334.219, 2026.67) FindByMolecularFeature C14 H19 N5 O4 1
Farfugin A +3.318 Farfugin A [ C15 H18 O, overall=73.20, db=73.20, METLIN ID=53416 ] Farfugin A +3.318 + 236.1167 3.318 73.2 (237.1239, 13560.09)(238.1272, 3091.27) FindByMolecularFeature C15 H18 O 1
Farnesyl Thiosalicylic Acid Farnesyl Thiosalicylic Acid [ C22 H30 O2 S, overall=45.63, db=45.63, CAS ID=162520-00-5, METLIN ID=45270 ] 162520-00-5 Farnesyl Thiosalicylic Acid + 358.1959 1.026 45.63 (381.1867, 2800.63)(359.2014, 2062.68) FindByMolecularFeature C22 H30 O2 S 1
Farnesyl Thiosalicylic Acid +0.95 Farnesyl Thiosalicylic Acid [ C22 H30 O2 S, overall=65.11, db=65.11, CAS ID=162520-00-5, METLIN ID=45270 ] 162520-00-5 Farnesyl Thiosalicylic Acid +0.95 + 380.1788 0.95 65.11 (381.186, 4709.46)(382.187, 1422.43) FindByMolecularFeature C22 H30 O2 S 1
Fasoracetam Fasoracetam [ C10 H16 N2 O2, overall=45.60, db=45.60, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ] 110958-19-5 Fasoracetam + 196.1215 1.396 45.6 C13311 (415.2293, 1143.98)(197.1291, 3117.29) FindByMolecularFeature C10 H16 N2 O2 1
Fasoracetam +1.398 Fasoracetam [ C10 H16 N2 O2, overall=46.12, db=46.12, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ] 110958-19-5 Fasoracetam +1.398 + 87.0701 1.398 46.12 C13311 (110.0602, 1551.8)(197.1279, 2980.76) FindByMolecularFeature C10 H16 N2 O2 1
Fasoracetam +3.599 Fasoracetam [ C10 H16 N2 O2, overall=70.57, db=70.57, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ] 110958-19-5 Fasoracetam +3.599 + 196.1217 3.599 70.57 C13311 (197.129, 15531.2)(198.1293, 2798.93) FindByMolecularFeature C10 H16 N2 O2 1
Fasoracetam +3.893 Fasoracetam [ C10 H16 N2 O2, overall=67.06, db=67.06, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ] 110958-19-5 Fasoracetam +3.893 + 196.1213 3.893 67.06 C13311 (197.1286, 10451.84)(198.1263, 1861.57) FindByMolecularFeature C10 H16 N2 O2 1
Felbamate monocarboxylate -3.113 Felbamate monocarboxylate [ C10 H11 N O4, overall=69.41, db=69.41, CAS ID=139262-66-1, KEGG ID=C16591, METLIN ID=2658 ] 139262-66-1 Felbamate monocarboxylate -3.113 - 255.0739 3.113 69.41 C16591 (254.0666, 4891.99)(255.0726, 941.81) FindByMolecularFeature C10 H11 N O4 1
Fenamisal Fenamisal [ C13 H11 N O3, overall=52.32, db=52.32, CAS ID=133-11-9, METLIN ID=43838 ] 133-11-9 Fenamisal - 229.076 1.383 52.32 (228.0688, 2764.5)(229.0772, 986.16)(230.0675, 2476.29) FindByMolecularFeature C13 H11 N O3 1
Fenbufen Fenbufen [ C16 H14 O3, overall=64.52, db=64.52, CAS ID=36330-85-5, METLIN ID=2677 ] 36330-85-5 Fenbufen + 254.0917 5.037 64.52 (277.0796, 2767.9)(255.0993, 7956.59)(256.1036, 1791.02) FindByMolecularFeature C16 H14 O3 1
Fenbufen +1.237 Fenbufen [ C16 H14 O3, overall=36.89, db=36.89, CAS ID=36330-85-5, METLIN ID=2677 ] 36330-85-5 Fenbufen +1.237 + 254.0959 1.237 36.89 (255.1033, 4521.48)(272.1293, 3976.1) FindByMolecularFeature C16 H14 O3 1
Fenclorim Fenclorim [ C10 H6 Cl2 N2, overall=53.82, db=53.82, CAS ID=3740-92-9, KEGG ID=C18832, METLIN ID=72597 ] 3740-92-9 Fenclorim - 223.992 0.799 53.82 C18832 (222.9847, 12814.77)(223.9872, 801.15) FindByMolecularFeature C10 H6 Cl2 N2 1
Fenofibrate Fenofibrate [ C20 H21 Cl O4, overall=52.36, db=52.36, CAS ID=49562-28-9, KEGG ID=C07586, METLIN ID=417 ] 49562-28-9 Fenofibrate - 420.1373 1.39 52.36 C07586 (419.13, 4042.39)(420.1335, 1341.01)(421.1247, 924.75) FindByMolecularFeature C20 H21 Cl O4 1
Fenothiocarb Fenothiocarb [ C13 H19 N O2 S, overall=46.05, db=46.05, CAS ID=62850-32-2, KEGG ID=C11084, METLIN ID=68826 ] 62850-32-2 Fenothiocarb + 253.113 1.624 46.05 C11084 (254.1203, 7751.39)(507.2323, 1551.98) FindByMolecularFeature C13 H19 N O2 S 1
Fenothiocarb sulfoxide Fenothiocarb sulfoxide [ C13 H19 N O3 S, overall=56.14, db=56.14, CAS ID=103614-75-1, KEGG ID=C11085, METLIN ID=68827 ] 103614-75-1 Fenothiocarb sulfoxide + 269.1098 1.319 56.14 C11085 (270.117, 5321.41)(271.1246, 1639.03)(272.1154, 8110.58)(273.1144, 1342.63) FindByMolecularFeature C13 H19 N O3 S 1
Fenpropathrin Fenpropathrin [ C22 H23 N O3, overall=58.72, db=58.72, CAS ID=39515-41-8, KEGG ID=C18411, METLIN ID=72219 ] 39515-41-8 Fenpropathrin + 349.1659 3.456 58.72 C18411 (350.1731, 6686.16)(351.1762, 2375.43) FindByMolecularFeature C22 H23 N O3 1
Fenuron Fenuron [ C9 H12 N2 O, overall=35.47, db=35.47, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron + 186.0749 3.22 35.47 C11224 (187.0826, 4923.15)(373.1554, 2687.85) FindByMolecularFeature C9 H12 N2 O 1
Fenuron +3.262 Fenuron [ C9 H12 N2 O, overall=75.96, db=75.96, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron +3.262 + 181.1216 3.262 75.96 C11224 (182.1289, 17856.53)(183.1292, 2670.77) FindByMolecularFeature C9 H12 N2 O 1
Fenuron +5.245 Fenuron [ C9 H12 N2 O, overall=66.47, db=66.47, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron +5.245 + 164.0953 5.245 66.47 C11224 (165.1026, 10012.75)(166.0983, 1672.8) FindByMolecularFeature C9 H12 N2 O 1
Ferimzone +4.844 Ferimzone [ C15 H18 N4, overall=80.91, db=80.91, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ] 89269-64-7 Ferimzone +4.844 + 254.1523 4.844 80.91 C18579 (255.1595, 13390.44)(256.1644, 2389.17) FindByMolecularFeature C15 H18 N4 1
Feruloylputrescine +3.099 Feruloylputrescine [ C14 H20 N2 O3, overall=35.68, db=35.68, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ] 501-13-3 Feruloylputrescine +3.099 + 264.1454 3.099 35.68 C10497 (265.1528, 5313.23)(282.179, 2237.44) FindByMolecularFeature C14 H20 N2 O3 1
Feruloylputrescine +3.663 Feruloylputrescine [ C14 H20 N2 O3, overall=38.81, db=38.81, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ] 501-13-3 Feruloylputrescine +3.663 + 264.148 3.663 38.81 C10497 (265.1552, 5400.7)(266.1501, 2192.72) FindByMolecularFeature C14 H20 N2 O3 1
Feruloylputrescine +6.213 Feruloylputrescine [ C14 H20 N2 O3, overall=61.79, db=61.79, CAS ID=501-13-3, KEGG ID=C10497, METLIN ID=68364 ] 501-13-3 Feruloylputrescine +6.213 + 281.1743 6.213 61.79 C10497 (282.1816, 6557.55)(283.1813, 1778.31) FindByMolecularFeature C14 H20 N2 O3 1
F-Honaucin A F-Honaucin A [ C8 H9 F O4, overall=71.74, db=71.74, METLIN ID=65489 ] F-Honaucin A + 205.0756 3.187 71.74 (206.0828, 8639.71)(207.0861, 1502.22) FindByMolecularFeature C8 H9 F O4 1
F-Honaucin A +3.178 F-Honaucin A [ C8 H9 F O4, overall=47.44, db=47.44, METLIN ID=65489 ] F-Honaucin A +3.178 + 183.0923 3.178 47.44 (206.0825, 2948.79)(184.0981, 1687.56) FindByMolecularFeature C8 H9 F O4 1
F-Honaucin A -0.951 F-Honaucin A [ C8 H9 F O4, overall=47.44, db=47.44, METLIN ID=65489 ] F-Honaucin A -0.951 - 234.0526 0.951 47.44 (233.0465, 2565.13)(293.0652, 2037.95) FindByMolecularFeature C8 H9 F O4 1
Filicin +6.9 Filicin [ C36 H44 O12, overall=54.81, db=54.81, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ] 4482-83-1 Filicin +6.9 + 668.2864 6.9 54.81 C10693 (669.2937, 3366.36)(670.2922, 1628.26) FindByMolecularFeature C36 H44 O12 1
FIPI FIPI [ C23 H24 F N5 O2, overall=77.44, db=77.44, CAS ID=939055-18-2, METLIN ID=45560 ] 939055-18-2 FIPI + 421.1918 5.134 77.44 (422.199, 6306.98)(423.2031, 1980.85) FindByMolecularFeature C23 H24 F N5 O2 1
FK-409 +1.29 FK-409 [ C8 H13 N3 O4, overall=49.96, db=49.96, CAS ID=138472-01-2, METLIN ID=62986 ] 138472-01-2 FK-409 +1.29 + 232.1174 1.29 49.96 (233.1246, 3248.75)(234.1376, 611.7) FindByMolecularFeature C8 H13 N3 O4 1
Flavokawin A +6.652 Flavokawin A [ C18 H18 O5, overall=39.73, db=39.73, Lipid ID=LMPK12120321, METLIN ID=52124 ] Flavokawin A +6.652 + 314.1171 6.652 39.73 (315.1243, 2396.2)(332.151, 1667.88) FindByMolecularFeature C18 H18 O5 1 LMPK12120321
Flavoxate Flavoxate [ C24 H25 N O4, overall=32.20, db=32.20, CAS ID=15301-69-6, KEGG ID=C07809, METLIN ID=66745 ] 15301-69-6 Flavoxate + 391.182 1.631 32.2 C07809 (414.1702, 1690.58)(392.1909, 1634.05) FindByMolecularFeature C24 H25 N O4 1
Flavoxate +3.421 Flavoxate [ C24 H25 N O4, overall=78.65, db=78.65, CAS ID=15301-69-6, KEGG ID=C07809, METLIN ID=66745 ] 15301-69-6 Flavoxate +3.421 + 391.1773 3.421 78.65 C07809 (392.1845, 2633.73)(393.1877, 738.83) FindByMolecularFeature C24 H25 N O4 1
Fleroxacin Fleroxacin [ C17 H18 F3 N3 O3, overall=83.06, db=83.06, CAS ID=79660-72-3, KEGG ID=C13179, METLIN ID=69548 ] 79660-72-3 Fleroxacin + 386.1555 4.245 83.06 C13179 (387.1628, 13195.34)(388.1662, 2581.66) FindByMolecularFeature C17 H18 F3 N3 O3 1
Flindersine Flindersine [ C14 H13 N O2, overall=61.25, db=61.25, CAS ID=523-64-8, KEGG ID=C10679, METLIN ID=68488 ] 523-64-8 Flindersine + 227.0957 3.76 61.25 C10679 (228.1038, 6749.57)(229.1056, 1606.48)(455.1956, 4159.21)(456.2003, 1451.69) FindByMolecularFeature C14 H13 N O2 1
Flindersine +1.614 Flindersine [ C14 H13 N O2, overall=38.53, db=38.53, CAS ID=523-64-8, KEGG ID=C10679, METLIN ID=68488 ] 523-64-8 Flindersine +1.614 + 227.0929 1.614 38.53 C10679 (228.1004, 9054.56)(472.2166, 1288.38) FindByMolecularFeature C14 H13 N O2 1
Flindersine +3.88 Flindersine [ C14 H13 N O2, overall=83.17, db=83.17, CAS ID=523-64-8, KEGG ID=C10679, METLIN ID=68488 ] 523-64-8 Flindersine +3.88 + 227.0953 3.88 83.17 C10679 (228.1026, 23210.12)(229.1056, 2974.33) FindByMolecularFeature C14 H13 N O2 1
Fluacrypyrim Fluacrypyrim [ C20 H21 F3 N2 O5, overall=79.33, db=79.33, CAS ID=229977-93-9, KEGG ID=C18595, METLIN ID=72396 ] 229977-93-9 Fluacrypyrim + 426.1411 3.831 79.33 C18595 (427.1483, 15008.33)(428.1525, 3767.67) FindByMolecularFeature C20 H21 F3 N2 O5 1
Fludrocortisone acetate Fludrocortisone acetate [ C23 H31 F O6, overall=75.37, db=75.37, Lipid ID=LMST02030122, CAS ID=514-36-3, KEGG ID=C08186, METLIN ID=4029 ] 514-36-3 Fludrocortisone acetate - 468.2172 7.251 75.37 C08186 (467.2099, 3215.0)(468.2128, 955.24) FindByMolecularFeature C23 H31 F O6 1 LMST02030122
Fluenetil Fluenetil [ C16 H15 F O2, overall=59.15, db=59.15, CAS ID=4301-50-2, KEGG ID=C19031, METLIN ID=72782 ] 4301-50-2 Fluenetil + 275.1352 1.11 59.15 C19031 (276.1425, 10824.23)(277.1416, 1965.42) FindByMolecularFeature C16 H15 F O2 1
flumethasone pivalate flumethasone pivalate [ C27 H36 F2 O6, overall=27.56, db=27.56, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate + 494.2518 6.268 27.56 (517.2415, 4850.21)(518.2477, 1690.62)(495.2581, 4679.0)(496.2646, 1598.3)(512.2859, 6789.73)(513.2992, 1446.89) FindByMolecularFeature C27 H36 F2 O6 1
flumethasone pivalate +6.615 flumethasone pivalate [ C27 H36 F2 O6, overall=28.81, db=28.81, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate +6.615 + 494.2512 6.615 28.81 (517.2401, 7298.74)(518.2454, 2883.28)(495.2586, 7929.5)(496.2625, 2489.36)(512.2852, 11223.23) FindByMolecularFeature C27 H36 F2 O6 1
flumethasone pivalate -6.117 flumethasone pivalate [ C27 H36 F2 O6, overall=75.51, db=75.51, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate -6.117 - 554.2684 6.117 75.51 (553.2611, 2798.04)(554.2663, 771.92) FindByMolecularFeature C27 H36 F2 O6 1
Flunarizine 4-oxide Flunarizine 4-oxide [ C26 H26 F2 N2 O, overall=82.25, db=82.25, CAS ID=123375-94-0, METLIN ID=2732 ] 123375-94-0 Flunarizine 4-oxide + 437.2276 5.144 82.25 (438.2348, 6263.76)(439.2384, 1662.97) FindByMolecularFeature C26 H26 F2 N2 O 1
Fluoroureidopropionic acid Fluoroureidopropionic acid [ C4 H7 F N2 O3, overall=73.51, db=73.51, CAS ID=5006-64-4, KEGG ID=C16631, METLIN ID=688 ] 5006-64-4 Fluoroureidopropionic acid + 167.0702 0.912 73.51 C16631 (168.0775, 79418.17)(169.0859, 7395.45) FindByMolecularFeature C4 H7 F N2 O3 1
Fluoxetine Fluoxetine [ C17 H18 F3 N O, overall=59.34, db=59.34, CAS ID=54910-89-3, KEGG ID=C07008, METLIN ID=2767 ] 54910-89-3 Fluoxetine + 326.159 1.191 59.34 C07008 (327.1663, 5082.83)(328.1731, 1574.42) FindByMolecularFeature C17 H18 F3 N O 1
Flupenthixol sulfoxide Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=64.09, db=64.09, CAS ID=, METLIN ID=2775 ] Flupenthixol sulfoxide + 482.1972 3.193 64.09 (483.2044, 4718.15)(484.2057, 1681.32) FindByMolecularFeature C23 H26 F3 N3 O2 S 1
Flupenthixol sulfoxide +3.418 Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=46.84, db=46.84, CAS ID=, METLIN ID=2775 ] Flupenthixol sulfoxide +3.418 + 241.0976 3.418 46.84 (242.1039, 1462.24)(483.2042, 2946.91) FindByMolecularFeature C23 H26 F3 N3 O2 S 1
Flupenthixol sulfoxide +8.489 Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=67.01, db=67.01, CAS ID=, METLIN ID=2775 ] Flupenthixol sulfoxide +8.489 + 465.168 8.489 67.01 (466.1753, 15399.17)(467.1783, 4058.3) FindByMolecularFeature C23 H26 F3 N3 O2 S 1
Flupenthixol-O-glucuronide Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=63.04, db=63.04, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide + 642.2355 3.14 63.04 (643.2428, 25258.77)(644.2455, 7572.99) FindByMolecularFeature C29 H34 F3 N3 O7 S 1
Fluperlapine Fluperlapine [ C19 H20 F N3, overall=35.24, db=35.24, CAS ID=67121-76-0, KEGG ID=C10967, METLIN ID=68729 ] 67121-76-0 Fluperlapine + 309.1635 3.779 35.24 C10967 (332.1513, 4675.64)(310.1734, 1573.15) FindByMolecularFeature C19 H20 F N3 1
Fluphenazine Fluphenazine [ C22 H26 F3 N3 O S, overall=47.59, db=47.59, CAS ID=69-23-8, KEGG ID=C07010, METLIN ID=2776 ] 69-23-8 Fluphenazine + 437.1754 1.622 47.59 C07010 (897.3416, 1348.99)(455.2088, 2343.64) FindByMolecularFeature C22 H26 F3 N3 O S 1
Fluprostenol methyl ester Fluprostenol methyl ester [ C24 H31 F3 O6, overall=68.52, db=68.52, CAS ID=73275-76-0, METLIN ID=45218 ] 73275-76-0 Fluprostenol methyl ester + 494.187 7.591 68.52 (495.1943, 6076.54)(496.2012, 1835.15) FindByMolecularFeature C24 H31 F3 O6 1
Fluprostenol methyl ester -7.649 Fluprostenol methyl ester [ C24 H31 F3 O6, overall=80.62, db=80.62, CAS ID=73275-76-0, METLIN ID=45218 ] 73275-76-0 Fluprostenol methyl ester -7.649 - 472.2082 7.649 80.62 (471.2009, 6564.88)(472.2042, 1706.81) FindByMolecularFeature C24 H31 F3 O6 1
Flurazepam Flurazepam [ C21 H23 Cl F N3 O, overall=59.08, db=59.08, CAS ID=17617-23-1, KEGG ID=C07012, METLIN ID=2798 ] 17617-23-1 Flurazepam - 433.1566 3.411 59.08 C07012 (432.1493, 2311.15)(433.1521, 877.04) FindByMolecularFeature C21 H23 Cl F N3 O 1
Flusilazole Flusilazole [ C16 H15 F2 N3 Si, overall=48.52, db=48.52, CAS ID=85509-19-9, KEGG ID=C18733, METLIN ID=72508 ] 85509-19-9 Flusilazole + 315.0968 1.633 48.52 C18733 (316.102, 1337.42)(333.1311, 5166.01)(334.1439, 2827.39) FindByMolecularFeature C16 H15 F2 N3 Si 1
Fonofos -0.964 Fonofos [ C10 H15 O P S2, overall=41.83, db=41.83, CAS ID=944-22-9, KEGG ID=C18987, METLIN ID=72746 ] 944-22-9 Fonofos -0.964 - 246.0278 0.964 41.83 C18987 (245.0217, 15544.0)(305.0393, 8740.12) FindByMolecularFeature C10 H15 O P S2 1
Formimino-L-glutamic acid Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=83.36, db=83.36, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ] 816-90-0 Formimino-L-glutamic acid - 174.0642 1.241 83.36 C00439 (173.057, 9001.9)(174.0591, 939.75) FindByMolecularFeature C6 H10 N2 O4 1
Formimino-L-glutamic acid -1.294 Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=83.90, db=83.90, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ] 816-90-0 Formimino-L-glutamic acid -1.294 - 174.064 1.294 83.9 C00439 (173.0567, 9911.4)(174.0585, 953.5) FindByMolecularFeature C6 H10 N2 O4 1
Formylisoglutamine Formylisoglutamine [ C6 H10 N2 O4, overall=34.79, db=34.79, CAS ID=, KEGG ID=C16674, METLIN ID=63495 ] Formylisoglutamine + 174.0654 1.298 34.79 C16674 (197.0527, 2288.24)(175.073, 3512.07)(349.1421, 2029.35) FindByMolecularFeature C6 H10 N2 O4 1
Fridamycin E Fridamycin E [ C19 H16 O7, overall=42.16, db=42.16, CAS ID=, KEGG ID=C12451, METLIN ID=63765 ] Fridamycin E - 356.091 5.594 42.16 C12451 (355.0837, 1884.48)(401.0892, 2003.58) FindByMolecularFeature C19 H16 O7 1
Fructoselysine Fructoselysine [ C12 H24 N2 O7, overall=47.60, db=47.60, KEGG ID=C16488, METLIN ID=71227 ] Fructoselysine + 308.1583 0.922 47.6 C16488 (331.1467, 1566.59)(309.1657, 7854.78) FindByMolecularFeature C12 H24 N2 O7 1
Fuberidazole +3.83 Fuberidazole [ C11 H8 N2 O, overall=67.22, db=67.22, CAS ID=3878-19-1, KEGG ID=C18737, METLIN ID=72512 ] 3878-19-1 Fuberidazole +3.83 + 184.0643 3.83 67.22 C18737 (185.0716, 44880.76)(186.0826, 5650.69)(202.0994, 2166.0) FindByMolecularFeature C11 H8 N2 O 1
Fulvine Fulvine [ C16 H23 N O5, overall=50.51, db=50.51, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ] 6029-87-4 Fulvine + 326.1831 3.553 50.51 C10304 (327.1904, 7499.1)(328.1904, 2298.34) FindByMolecularFeature C16 H23 N O5 1
Fulvine +4.112 Fulvine [ C16 H23 N O5, overall=57.96, db=57.96, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ] 6029-87-4 Fulvine +4.112 + 326.1844 4.112 57.96 C10304 (327.1916, 4954.29)(328.1926, 1728.1) FindByMolecularFeature C16 H23 N O5 1
Fulvine -5.731 Fulvine [ C16 H23 N O5, overall=83.18, db=83.18, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ] 6029-87-4 Fulvine -5.731 - 309.1568 5.731 83.18 C10304 (308.1495, 7542.53)(309.153, 1233.66) FindByMolecularFeature C16 H23 N O5 1
Fulvinervin B +1.395 Fulvinervin B [ C25 H22 O4, overall=81.77, db=81.77, Lipid ID=LMPK12110179, METLIN ID=48612 ] Fulvinervin B +1.395 + 386.1518 1.395 81.77 (387.1591, 32642.18)(388.1629, 7838.95)(389.1604, 3362.13) FindByMolecularFeature C25 H22 O4 1 LMPK12110179
Fulvinervin B +1.617 Fulvinervin B [ C25 H22 O4, overall=80.46, db=80.46, Lipid ID=LMPK12110179, METLIN ID=48612 ] Fulvinervin B +1.617 + 386.152 1.617 80.46 (387.1592, 17049.95)(388.1639, 4489.13)(389.1602, 1909.75) FindByMolecularFeature C25 H22 O4 1 LMPK12110179
Funtumine Funtumine [ C21 H35 N O, overall=72.35, db=72.35, CAS ID=474-45-3, KEGG ID=C10806, METLIN ID=68594 ] 474-45-3 Funtumine + 339.2519 4.917 72.35 C10806 (340.2592, 8192.4)(341.2616, 1909.45) FindByMolecularFeature C21 H35 N O 1
Furafylline +2.611 Furafylline [ C12 H12 N4 O3, overall=46.76, db=46.76, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline +2.611 + 260.0904 2.611 46.76 (283.0794, 2850.77)(278.1243, 5199.12) FindByMolecularFeature C12 H12 N4 O3 1
Furafylline +3.194 Furafylline [ C12 H12 N4 O3, overall=13.03, db=13.03, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline +3.194 + 260.094 3.194 13.03 (283.0813, 1448.81)(278.1287, 1938.83) FindByMolecularFeature C12 H12 N4 O3 1
Furafylline -1.618 Furafylline [ C12 H12 N4 O3, overall=33.58, db=33.58, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline -1.618 - 260.0889 1.618 33.58 (259.0817, 1628.17)(319.1025, 752.95)(305.0871, 3528.41) FindByMolecularFeature C12 H12 N4 O3 1
Furano[2'',3'':6,7]aurone Furano[2'',3'':6,7]aurone [ C17 H10 O3, overall=79.20, db=79.20, Lipid ID=LMPK12130001, METLIN ID=52416 ] Furano[2'',3'':6,7]aurone - 262.0619 3.019 79.2 (261.0547, 6003.46)(262.0572, 1210.39) FindByMolecularFeature C17 H10 O3 1 LMPK12130001
Furanodiene Furanodiene [ C15 H20 O, overall=47.58, db=47.58, CAS ID=19912-61-9, KEGG ID=C16959, METLIN ID=71462 ] 19912-61-9 Furanodiene + 234.1621 6.08 47.58 C16959 (217.1586, 2713.83)(235.1697, 2427.26) FindByMolecularFeature C15 H20 O 1
Furanodienone Furanodienone [ C15 H18 O2, overall=71.53, db=71.53, CAS ID=24268-41-5, KEGG ID=C16960, METLIN ID=71463 ] 24268-41-5 Furanodienone + 252.1132 5.767 71.53 C16960 (253.1205, 10341.33)(254.1277, 1382.35) FindByMolecularFeature C15 H18 O2 1
Furathiocarb Furathiocarb [ C18 H26 N2 O5 S, overall=40.74, db=40.74, CAS ID=65907-30-4, KEGG ID=C18650, METLIN ID=72436 ] 65907-30-4 Furathiocarb + 382.158 6.648 40.74 C18650 (405.1471, 2660.84)(383.1656, 1586.37) FindByMolecularFeature C18 H26 N2 O5 S 1
Furfural diethyl acetal Furfural diethyl acetal [ C9 H14 O3, overall=46.83, db=46.83, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal + 170.0944 1.629 46.83 C14280 (363.1754, 2279.56)(188.1285, 4256.44) FindByMolecularFeature C9 H14 O3 1
Furfural diethyl acetal +1.388 Furfural diethyl acetal [ C9 H14 O3, overall=31.20, db=31.20, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal +1.388 + 170.0924 1.388 31.2 C14280 (363.1739, 1826.78)(188.1262, 3325.09) FindByMolecularFeature C9 H14 O3 1
Furfural diethyl acetal +4.964 Furfural diethyl acetal [ C9 H14 O3, overall=81.65, db=81.65, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal +4.964 + 170.095 4.964 81.65 C14280 (193.0841, 4255.83)(171.1024, 7750.89)(172.1045, 826.96) FindByMolecularFeature C9 H14 O3 1
Furfural diethyl acetal +5.075 Furfural diethyl acetal [ C9 H14 O3, overall=79.67, db=79.67, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal +5.075 + 170.0952 5.075 79.67 C14280 (193.0852, 2301.29)(171.1022, 9618.28)(172.1055, 547.18) FindByMolecularFeature C9 H14 O3 1
Furfural diethyl acetal -4.46 Furfural diethyl acetal [ C9 H14 O3, overall=99.03, db=99.03, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal -4.46 - 216.0994 4.46 99.03 C14280 (215.0922, 30760.07)(216.0956, 3697.84)(217.1004, 650.22) FindByMolecularFeature C9 H14 O3 1
Furfural diethyl acetal -4.578 Furfural diethyl acetal [ C9 H14 O3, overall=80.00, db=80.00, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal -4.578 - 170.0936 4.578 80 C14280 (169.0858, 1046.2)(215.0918, 10352.69)(216.0961, 1523.33) FindByMolecularFeature C9 H14 O3 1
Furfural diethyl acetal -5.27 Furfural diethyl acetal [ C9 H14 O3, overall=82.67, db=82.67, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal -5.27 - 216.0992 5.27 82.67 C14280 (215.0919, 13039.18)(216.0953, 1814.69) FindByMolecularFeature C9 H14 O3 1
Furmecyclox +4.057 Furmecyclox [ C14 H21 N O3, overall=84.38, db=84.38, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ] 60568-05-0 Furmecyclox +4.057 + 251.1525 4.057 84.38 C18912 (252.1597, 12342.69)(253.163, 2290.28) FindByMolecularFeature C14 H21 N O3 1
Furmecyclox +5.825 Furmecyclox [ C14 H21 N O3, overall=65.69, db=65.69, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ] 60568-05-0 Furmecyclox +5.825 + 251.1528 5.825 65.69 C18912 (252.16, 3399.49)(253.1559, 762.37) FindByMolecularFeature C14 H21 N O3 1
Fursultiamine Fursultiamine [ C17 H26 N4 O3 S2, overall=35.85, db=35.85, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ] 2105-43-3 Fursultiamine + 398.1426 3.57 35.85 C18376 (421.1316, 5357.02)(416.177, 2441.49) FindByMolecularFeature C17 H26 N4 O3 S2 1
Fursultiamine +1.623 Fursultiamine [ C17 H26 N4 O3 S2, overall=46.13, db=46.13, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ] 2105-43-3 Fursultiamine +1.623 + 398.1456 1.623 46.13 C18376 (421.1331, 2931.29)(416.1821, 1590.5) FindByMolecularFeature C17 H26 N4 O3 S2 1
Fursultiamine +3.613 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 +3.613 + 398.1422 3.613 34.02 C18376 (421.1314, 2163.77)(416.1761, 1330.1) FindByMolecularFeature C17 H26 N4 O3 S2 1
Fursultiamine -3.415 Fursultiamine [ C17 H26 N4 O3 S2, overall=44.02, db=44.02, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ] 2105-43-3 Fursultiamine -3.415 - 229.0825 3.415 44.02 C18376 (457.1573, 1970.71)(228.0755, 1131.34) FindByMolecularFeature C17 H26 N4 O3 S2 1
Fusicoccin H Fusicoccin H [ C26 H42 O8, overall=91.40, db=91.40, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ] 50906-51-9 Fusicoccin H + 482.2876 6.847 91.4 C09093 (505.2767, 28321.05)(506.28, 7967.1)(507.2845, 1948.78)(483.2952, 9507.46)(484.2986, 2803.14)(500.3215, 36345.63)(501.3244, 11161.07)(502.3208, 2754.97) FindByMolecularFeature C26 H42 O8 1
Fusicoccin H -6.86 Fusicoccin H [ C26 H42 O8, overall=92.22, db=92.22, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ] 50906-51-9 Fusicoccin H -6.86 - 482.2861 6.86 92.22 C09093 (481.2788, 35711.5)(482.2822, 9810.08)(483.2849, 2256.18) FindByMolecularFeature C26 H42 O8 1
Gabaculine +1.222 Gabaculine [ C7 H9 N O2, overall=46.62, db=46.62, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +1.222 + 117.081 1.222 46.62 C12110 (140.0702, 2612.32)(257.1511, 1259.55) FindByMolecularFeature C7 H9 N O2 1
Gabaculine -2.993 Gabaculine [ C7 H9 N O2, overall=73.36, db=73.36, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine -2.993 - 139.0634 2.993 73.36 C12110 (138.0561, 4080.92)(139.0602, 612.96) FindByMolecularFeature C7 H9 N O2 1
Gabapentin +5.569 Gabapentin [ C9 H17 N O2, overall=73.92, db=73.92, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin +5.569 + 171.1266 5.569 73.92 C07018 (172.1338, 12380.44)(173.1352, 1966.35) FindByMolecularFeature C9 H17 N O2 1 HMDB05015
Gal?1-4GlcNAc?-Sp Gal?1-4GlcNAc?-Sp [ C16 H28 N4 O11, overall=63.68, db=63.68, CAS ID=338971-38-3, METLIN ID=3568 ] 338971-38-3 Gal?1-4GlcNAc?-Sp - 498.1822 9.058 63.68 (497.1749, 3147.84)(498.1788, 978.6)(499.174, 1130.15) FindByMolecularFeature C16 H28 N4 O11 1
Galabiosylceramide (d18:1/12:0) Galabiosylceramide (d18:1/12:0) [ C42 H79 N O13, overall=83.52, db=83.52, CAS ID=, METLIN ID=7090, HMP ID=HMDB04831 ] Galabiosylceramide (d18:1/12:0) + 805.5551 9.724 83.52 (806.5623, 11344.55)(807.5689, 4565.81)(808.5715, 2045.95) FindByMolecularFeature C42 H79 N O13 1 HMDB04831
Galactose-beta-1,4-xylose Galactose-beta-1,4-xylose [ C11 H20 O10, overall=47.37, db=47.37, METLIN ID=62416, HMP ID=HMDB11677 ] Galactose-beta-1,4-xylose - 312.1052 1.081 47.37 (311.0981, 2170.54)(293.0871, 1189.81) FindByMolecularFeature C11 H20 O10 1 HMDB11677
Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0) Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0) [ C60 H111 N O22, overall=34.40, db=34.40, Lipid ID=LMSP0505DI02, METLIN ID=55660 ] Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta-Cer(d18:1/18:0) + 1214.7933 9.874 34.4 (1215.8007, 2656.02)(1216.805, 2089.83) FindByMolecularFeature C60 H111 N O22 1 LMSP0505DI02
Galbeta-Cer(d18:1/16:0) Galbeta-Cer(d18:1/16:0) [ C40 H77 N O8, overall=40.00, db=40.00, Lipid ID=LMSP0501AC01, METLIN ID=53999 ] Galbeta-Cer(d18:1/16:0) - 699.5672 0.886 40 (698.5599, 2979.45)(699.5526, 1520.63)(700.5563, 2078.4) FindByMolecularFeature C40 H77 N O8 1 LMSP0501AC01
Gallocatechin-4beta-ol Gallocatechin-4beta-ol [ C15 H14 O8, overall=71.29, db=71.29, Lipid ID=LMPK12020209, KEGG ID=C05909, METLIN ID=47425 ] Gallocatechin-4beta-ol - 322.0684 0.949 71.29 C05909 (321.061, 6159.83)(322.0637, 1462.72)(323.0665, 1280.84)(381.0826, 2245.53) FindByMolecularFeature C15 H14 O8 1 LMPK12020209
GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp [ C24 H41 N5 O15, overall=48.56, db=48.56, CAS ID=, METLIN ID=3634 ] GalNAc?1-4[Fuc?1-3]GlcNAc?-Sp + 639.2604 6.97 48.56 (640.2676, 2981.49)(641.264, 1388.35) FindByMolecularFeature C24 H41 N5 O15 1
Gambieric acid B Gambieric acid B [ C60 H94 O16, overall=27.05, db=27.05, CAS ID=141363-65-7, KEGG ID=C16886, METLIN ID=71408 ] 141363-65-7 Gambieric acid B + 1070.6519 8.482 27.05 C16886 (1071.6656, 1670.31)(1088.682, 2228.83) FindByMolecularFeature C60 H94 O16 1
Gardoside Gardoside [ C16 H22 O10, overall=36.61, db=36.61, KEGG ID=C16963, METLIN ID=71465 ] Gardoside - 374.1187 1.309 36.61 C16963 (373.1105, 909.82)(419.1174, 1660.35) FindByMolecularFeature C16 H22 O10 1
Gardoside -3.683 Gardoside [ C16 H22 O10, overall=73.84, db=73.84, KEGG ID=C16963, METLIN ID=71465 ] Gardoside -3.683 - 374.1201 3.683 73.84 C16963 (373.1128, 3736.91)(374.1159, 849.87) FindByMolecularFeature C16 H22 O10 1
Gatifloxacin Gatifloxacin [ C19 H22 F N3 O4, overall=47.52, db=47.52, CAS ID=160738-57-8, KEGG ID=C07661, METLIN ID=43873 ] 160738-57-8 Gatifloxacin + 375.159 1.403 47.52 C07661 (376.1669, 3319.66)(393.1921, 2154.99) FindByMolecularFeature C19 H22 F N3 O4 1
Gatifloxacin +1.633 Gatifloxacin [ C19 H22 F N3 O4, overall=47.35, db=47.35, CAS ID=160738-57-8, KEGG ID=C07661, METLIN ID=43873 ] 160738-57-8 Gatifloxacin +1.633 + 375.1586 1.633 47.35 C07661 (376.1664, 2686.22)(393.1905, 1890.12) FindByMolecularFeature C19 H22 F N3 O4 1
Gelsemicine +4.235 Gelsemicine [ C20 H26 N2 O4, overall=71.03, db=71.03, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ] 6887-28-1 Gelsemicine +4.235 + 380.17 4.235 71.03 C09203 (381.1773, 15480.75)(382.1899, 3992.7) FindByMolecularFeature C20 H26 N2 O4 1
Gelsemicine -7.107 Gelsemicine [ C20 H26 N2 O4, overall=70.94, db=70.94, CAS ID=6887-28-1, KEGG ID=C09203, METLIN ID=67512 ] 6887-28-1 Gelsemicine -7.107 - 358.1879 7.107 70.94 C09203 (357.1807, 2675.89)(358.1836, 793.94) FindByMolecularFeature C20 H26 N2 O4 1
Gemfibrozil, metabolite II Gemfibrozil, metabolite II [ C15 H22 O3, overall=76.79, db=76.79, CAS ID=, METLIN ID=3025 ] Gemfibrozil, metabolite II + 250.1574 4.969 76.79 (233.1543, 3660.87)(251.1647, 9441.56)(252.1628, 1635.15) FindByMolecularFeature C15 H22 O3 1
Gemfibrozil, metabolite II +5.396 Gemfibrozil, metabolite II [ C15 H22 O3, overall=72.79, db=72.79, CAS ID=, METLIN ID=3025 ] Gemfibrozil, metabolite II +5.396 + 250.157 5.396 72.79 (233.1552, 1606.4)(251.1641, 12876.06)(252.165, 2810.26) FindByMolecularFeature C15 H22 O3 1
Gemfibrozil, metabolite II +6.588 Gemfibrozil, metabolite II [ C15 H22 O3, overall=43.33, db=43.33, CAS ID=, METLIN ID=3025 ] Gemfibrozil, metabolite II +6.588 + 250.1573 6.588 43.33 (251.1645, 8451.44)(252.172, 3255.31) FindByMolecularFeature C15 H22 O3 1
Gemifloxacin Gemifloxacin [ C18 H20 F N5 O4, overall=69.40, db=69.40, CAS ID=204519-64-2, METLIN ID=44180 ] 204519-64-2 Gemifloxacin - 449.1708 1.391 69.4 (448.1635, 3653.62)(449.1665, 1291.65)(450.1712, 1201.58) FindByMolecularFeature C18 H20 F N5 O4 1
Genipin 1-beta-gentiobioside Genipin 1-beta-gentiobioside [ C23 H34 O15, overall=48.59, db=48.59, CAS ID=29307-60-6, KEGG ID=C16965, METLIN ID=71467 ] 29307-60-6 Genipin 1-beta-gentiobioside - 596.1909 6.536 48.59 C16965 (595.1837, 4539.58)(596.1874, 1446.86) FindByMolecularFeature C23 H34 O15 1
Gentamicin Gentamicin [ C21 H43 N5 O7, overall=78.38, db=78.38, CAS ID=1403-66-3, KEGG ID=C00505, METLIN ID=3041 ] 1403-66-3 Gentamicin + 477.3146 12.049 78.38 C00505 (478.3218, 30814.91)(479.3261, 11121.46)(480.33, 3063.76) FindByMolecularFeature C21 H43 N5 O7 1
Gentamicin C1a +4.741 Gentamicin C1a [ C19 H39 N5 O7, overall=75.66, db=75.66, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a +4.741 + 471.2669 4.741 75.66 C00908 (472.2742, 6214.52)(473.2735, 1308.84) FindByMolecularFeature C19 H39 N5 O7 1
Gentamicin X2 -9.657 Gentamicin X2 [ C19 H38 N4 O10, overall=59.34, db=59.34, CAS ID=36889-17-5, KEGG ID=C17702, METLIN ID=71866 ] 36889-17-5 Gentamicin X2 -9.657 - 528.2653 9.657 59.34 C17702 (527.258, 4346.36)(528.2612, 1843.61) FindByMolecularFeature C19 H38 N4 O10 1
Gentisein Gentisein [ C13 H8 O5, overall=80.92, db=80.92, CAS ID=529-49-7, KEGG ID=C10065, METLIN ID=68107 ] 529-49-7 Gentisein - 244.0369 5.828 80.92 C10065 (243.0296, 6255.15)(244.0328, 1171.38) FindByMolecularFeature C13 H8 O5 1
geodisterol-O-sulfite geodisterol-O-sulfite [ C28 H42 O6 S, overall=69.38, db=69.38, Lipid ID=LMST01040193, METLIN ID=84129 ] geodisterol-O-sulfite - 566.289 6.846 69.38 (565.2818, 3928.79)(566.2863, 1215.55)(567.2942, 934.45) FindByMolecularFeature C28 H42 O6 S 1 LMST01040193
Geranylhydroquinone Geranylhydroquinone [ C16 H22 O2, overall=66.26, db=66.26, CAS ID=10457-66-6, KEGG ID=C10793, METLIN ID=64006 ] 10457-66-6 Geranylhydroquinone + 268.1435 3.852 66.26 C10793 (269.1508, 7596.15)(270.1501, 1734.6) FindByMolecularFeature C16 H22 O2 1
Geranylhydroquinone +1.4 Geranylhydroquinone [ C16 H22 O2, overall=40.10, db=40.10, CAS ID=10457-66-6, KEGG ID=C10793, METLIN ID=64006 ] 10457-66-6 Geranylhydroquinone +1.4 + 246.1605 1.4 40.1 C10793 (269.1498, 5392.6)(247.1672, 1549.52) FindByMolecularFeature C16 H22 O2 1
Geranylhydroquinone +1.629 Geranylhydroquinone [ C16 H22 O2, overall=19.89, db=19.89, CAS ID=10457-66-6, KEGG ID=C10793, METLIN ID=64006 ] 10457-66-6 Geranylhydroquinone +1.629 + 246.159 1.629 19.89 C10793 (269.1487, 1770.96)(247.1661, 2887.47) FindByMolecularFeature C16 H22 O2 1
gibberellin A2 O-beta-D-glucoside gibberellin A2 O-beta-D-glucoside [ C25 H36 O11, overall=67.13, db=67.13, METLIN ID=53650 ] gibberellin A2 O-beta-D-glucoside + 512.2254 3.1 67.13 (513.2326, 8601.38)(514.2351, 3222.06) FindByMolecularFeature C25 H36 O11 1
Gibberellin A36 Gibberellin A36 [ C20 H26 O6, overall=70.02, db=70.02, KEGG ID=C11862, METLIN ID=41231 ] Gibberellin A36 - 362.1716 11.086 70.02 C11862 (361.1643, 2805.49)(362.167, 791.74) FindByMolecularFeature C20 H26 O6 1
Gibberellin A8 Gibberellin A8 [ C19 H24 O7, overall=63.20, db=63.20, KEGG ID=C03579, METLIN ID=41214 ] Gibberellin A8 - 364.1516 6.586 63.2 C03579 (363.1443, 2525.58)(364.1486, 901.7) FindByMolecularFeature C19 H24 O7 1
Gibberellin A9 Gibberellin A9 [ C19 H24 O4, overall=47.18, db=47.18, KEGG ID=C11863, METLIN ID=41232 ] Gibberellin A9 + 316.1681 4.741 47.18 C11863 (299.1652, 1902.86)(317.1751, 2421.84) FindByMolecularFeature C19 H24 O4 1
Gibberellin A9 +6.134 Gibberellin A9 [ C19 H24 O4, overall=78.69, db=78.69, KEGG ID=C11863, METLIN ID=41232 ] Gibberellin A9 +6.134 + 334.1786 6.134 78.69 C11863 (317.1755, 10104.55)(318.1799, 2412.52)(335.1857, 7549.88)(336.1862, 2033.04) FindByMolecularFeature C19 H24 O4 1
Gingerdione Gingerdione [ C17 H24 O4, overall=44.67, db=44.67, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ] 61871-71-4 Gingerdione + 297.1254 1.401 44.67 C10459 (298.1348, 2753.71)(315.1576, 3554.25) FindByMolecularFeature C17 H24 O4 1
Gingerdione +11.415 Gingerdione [ C17 H24 O4, overall=41.78, db=41.78, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ] 61871-71-4 Gingerdione +11.415 + 292.1685 11.415 41.78 C10459 (315.1561, 1436.24)(310.2026, 5042.63) FindByMolecularFeature C17 H24 O4 1
Glabrescione B Glabrescione B [ C27 H30 O6, overall=71.72, db=71.72, Lipid ID=LMPK12050359, METLIN ID=47864 ] Glabrescione B - 510.2248 7.531 71.72 (509.2175, 2576.42)(510.222, 971.76) FindByMolecularFeature C27 H30 O6 1 LMPK12050359
Glaucolide B Glaucolide B [ C21 H26 O10, overall=76.92, db=76.92, CAS ID=11091-27-3, KEGG ID=C09465, METLIN ID=67722 ] 11091-27-3 Glaucolide B - 438.151 4.915 76.92 C09465 (437.1438, 5500.58)(438.1479, 1285.26) FindByMolecularFeature C21 H26 O10 1
GlcCer(d18:2/20:0) GlcCer(d18:2/20:0) [ C44 H83 N O8, overall=45.79, db=45.79, Lipid ID=LMSP0501AA34, METLIN ID=83809 ] GlcCer(d18:2/20:0) + 775.5981 0.897 45.79 (776.6054, 6109.09)(777.6252, 2555.42)(778.6012, 6458.04) FindByMolecularFeature C44 H83 N O8 1 LMSP0501AA34
Gln Asn His Gln Asn His [ C15 H23 N7 O6, overall=46.34, db=46.34, METLIN ID=22561 ] Gln Asn His + 437.1634 1.088 46.34 (420.1609, 2725.86)(438.1696, 1773.24) FindByMolecularFeature C15 H23 N7 O6 1
Gln Gln Ile Gln Gln Ile [ C16 H29 N5 O6, overall=67.99, db=67.99, METLIN ID=20614 ] Gln Gln Ile - 447.231 3.42 67.99 (446.2237, 2598.04)(447.2266, 711.31) FindByMolecularFeature C16 H29 N5 O6 1
Gln Gln Trp +3.096 Gln Gln Trp [ C21 H28 N6 O6, overall=65.32, db=65.32, METLIN ID=19496 ] Gln Gln Trp +3.096 + 477.2332 3.096 65.32 (478.2405, 5895.39)(479.2387, 1797.25) FindByMolecularFeature C21 H28 N6 O6 1
Gln Gln Trp -10.265 Gln Gln Trp [ C21 H28 N6 O6, overall=77.72, db=77.72, METLIN ID=19496 ] Gln Gln Trp -10.265 - 460.2083 10.265 77.72 (459.2011, 2704.48)(460.2031, 740.13) FindByMolecularFeature C21 H28 N6 O6 1
Gln Glu Phe Gln Glu Phe [ C19 H26 N4 O7, overall=65.72, db=65.72, METLIN ID=22266 ] Gln Glu Phe + 422.1791 4.355 65.72 (445.1686, 14818.16)(446.1719, 2636.62)(447.1766, 11508.94)(448.1851, 3386.26)(440.2121, 5949.4) FindByMolecularFeature C19 H26 N4 O7 1
Gln Glu Phe +4.445 Gln Glu Phe [ C19 H26 N4 O7, overall=74.94, db=74.94, METLIN ID=22266 ] Gln Glu Phe +4.445 + 422.1781 4.445 74.94 (445.1674, 11349.95)(446.1717, 2344.67)(440.2118, 1780.77) FindByMolecularFeature C19 H26 N4 O7 1
Gln Pro Ala -3.047 Gln Pro Ala [ C13 H22 N4 O5, overall=37.64, db=37.64, METLIN ID=23300 ] Gln Pro Ala -3.047 - 314.1574 3.047 37.64 (313.1506, 1198.91)(359.1554, 1779.09) FindByMolecularFeature C13 H22 N4 O5 1
Gln Pro Gln Gln Pro Gln [ C15 H25 N5 O6, overall=64.79, db=64.79, METLIN ID=21823 ] Gln Pro Gln + 371.1794 4.524 64.79 (372.1867, 4187.9)(373.1883, 1180.68) FindByMolecularFeature C15 H25 N5 O6 1
Gln Pro Pro +3.295 Gln Pro Pro [ C15 H24 N4 O5, overall=64.47, db=64.47, METLIN ID=20374 ] Gln Pro Pro +3.295 + 340.1744 3.295 64.47 (341.1817, 6075.69)(342.1839, 2714.73)(343.1839, 1748.48) FindByMolecularFeature C15 H24 N4 O5 1
Gln Ser Asp Gln Ser Asp [ C12 H20 N4 O8, overall=84.11, db=84.11, METLIN ID=19236 ] Gln Ser Asp + 348.1287 3.987 84.11 (349.136, 33459.79)(350.1382, 4645.22) FindByMolecularFeature C12 H20 N4 O8 1
Gln Trp Trp Gln Trp Trp [ C27 H30 N6 O5, overall=74.33, db=74.33, METLIN ID=19956 ] Gln Trp Trp + 518.2281 6.795 74.33 (519.2354, 11338.46)(520.2393, 3139.12)(521.2367, 1904.86) FindByMolecularFeature C27 H30 N6 O5 1
Gln Trp Trp +6.89 Gln Trp Trp [ C27 H30 N6 O5, overall=82.19, db=82.19, METLIN ID=19956 ] Gln Trp Trp +6.89 + 496.246 6.89 82.19 (519.2356, 16475.85)(520.2392, 4858.34)(521.2385, 2412.98)(1015.4712, 2407.48)(1016.4719, 1488.6) FindByMolecularFeature C27 H30 N6 O5 1
Gln Trp Trp +7.277 Gln Trp Trp [ C27 H30 N6 O5, overall=79.15, db=79.15, METLIN ID=19956 ] Gln Trp Trp +7.277 + 518.2273 7.277 79.15 (519.2345, 8570.89)(520.2378, 2433.99) FindByMolecularFeature C27 H30 N6 O5 1
Gln Tyr Asn Gln Tyr Asn [ C18 H25 N5 O7, overall=68.05, db=68.05, METLIN ID=15875 ] Gln Tyr Asn + 423.1748 1.612 68.05 (424.1821, 7002.32)(425.1841, 2225.23) FindByMolecularFeature C18 H25 N5 O7 1
Gln Val Asp Gln Val Asp [ C14 H24 N4 O7, overall=73.00, db=73.00, METLIN ID=19194 ] Gln Val Asp + 377.1917 0.83 73 (378.199, 4771.66)(379.2015, 1204.45) FindByMolecularFeature C14 H24 N4 O7 1
Gln Val Asp +4.354 Gln Val Asp [ C14 H24 N4 O7, overall=48.06, db=48.06, METLIN ID=19194 ] Gln Val Asp +4.354 + 377.1935 4.354 48.06 (378.2008, 2416.55)(379.1997, 1313.07) FindByMolecularFeature C14 H24 N4 O7 1
Gloriosine Gloriosine [ C21 H23 N O6, overall=45.83, db=45.83, CAS ID=7411-12-3, KEGG ID=C19981, METLIN ID=73468 ] 12/3/7411 Gloriosine + 385.1501 0.943 45.83 C19981 (386.159, 2540.27)(403.1806, 1837.34) FindByMolecularFeature C21 H23 N O6 1
Gloriosine +1.633 Gloriosine [ C21 H23 N O6, overall=40.18, db=40.18, CAS ID=7411-12-3, KEGG ID=C19981, METLIN ID=73468 ] 12/3/7411 Gloriosine +1.633 + 385.15 1.633 40.18 C19981 (386.1581, 2472.44)(403.1811, 2121.39) FindByMolecularFeature C21 H23 N O6 1
Glu Ala Asn Glu Ala Asn [ C12 H20 N4 O7, overall=49.77, db=49.77, METLIN ID=20249 ] Glu Ala Asn + 349.1627 3.669 49.77 (350.17, 3568.11)(351.1639, 1523.62) FindByMolecularFeature C12 H20 N4 O7 1
Glu Cys Met Glu Cys Met [ C13 H23 N3 O6 S2, overall=29.59, db=29.59, METLIN ID=21667 ] Glu Cys Met + 381.1064 3.553 29.59 (404.0949, 2229.2)(382.1149, 1422.03) FindByMolecularFeature C13 H23 N3 O6 S2 1
Glu Cys Met +3.784 Glu Cys Met [ C13 H23 N3 O6 S2, overall=22.67, db=22.67, METLIN ID=21667 ] Glu Cys Met +3.784 + 381.1064 3.784 22.67 (364.1031, 3229.15)(404.0956, 2729.2)(382.1138, 2485.14) FindByMolecularFeature C13 H23 N3 O6 S2 1
Glu Glu Thr Glu Glu Thr [ C14 H23 N3 O9, overall=57.25, db=57.25, METLIN ID=15656 ] Glu Glu Thr - 423.1515 4.473 57.25 (422.1442, 5661.24)(423.1477, 1427.8) FindByMolecularFeature C14 H23 N3 O9 1
Glu His Glu Glu His Glu [ C16 H23 N5 O8, overall=69.06, db=69.06, METLIN ID=20800 ] Glu His Glu - 473.1743 3.139 69.06 (472.167, 3965.46)(473.1724, 1103.74) FindByMolecularFeature C16 H23 N5 O8 1
Glu His Pro Glu His Pro [ C16 H23 N5 O6, overall=46.80, db=46.80, METLIN ID=18096 ] Glu His Pro + 381.1643 1.627 46.8 (404.1546, 2721.3)(382.1696, 1936.29) FindByMolecularFeature C16 H23 N5 O6 1
Glu Ile +1.673 Glu Ile [ C11 H20 N2 O5, overall=45.13, db=45.13, METLIN ID=23727 ] Glu Ile +1.673 + 260.1379 1.673 45.13 (243.1337, 2175.7)(261.1453, 15440.36) FindByMolecularFeature C11 H20 N2 O5 1
Glu Ile +1.745 Glu Ile [ C11 H20 N2 O5, overall=46.63, db=46.63, METLIN ID=23727 ] Glu Ile +1.745 + 260.1376 1.745 46.63 (243.1338, 1435.76)(261.145, 9283.66) FindByMolecularFeature C11 H20 N2 O5 1
Glu Ile Ala Glu Ile Ala [ C14 H25 N3 O6, overall=48.80, db=48.80, METLIN ID=18382 ] Glu Ile Ala - 331.1736 3.187 48.8 (330.1663, 2896.33)(331.1668, 1098.31) FindByMolecularFeature C14 H25 N3 O6 1
Glu Ile Ala -3.482 Glu Ile Ala [ C14 H25 N3 O6, overall=73.66, db=73.66, METLIN ID=18382 ] Glu Ile Ala -3.482 - 331.1727 3.482 73.66 (330.1655, 3128.6)(331.1781, 616.04) FindByMolecularFeature C14 H25 N3 O6 1
Glu Ile Ala -3.607 Glu Ile Ala [ C14 H25 N3 O6, overall=56.22, db=56.22, METLIN ID=18382 ] Glu Ile Ala -3.607 - 331.1734 3.607 56.22 (330.1661, 4639.88)(331.1682, 1627.69) FindByMolecularFeature C14 H25 N3 O6 1
Glu Leu Gly Glu Leu Gly [ C13 H23 N3 O6, overall=77.25, db=77.25, METLIN ID=18137 ] Glu Leu Gly - 317.1578 3.489 77.25 (316.1505, 3730.16)(317.1523, 707.96) FindByMolecularFeature C13 H23 N3 O6 1
Glu Lys Arg Glu Lys Arg [ C17 H33 N7 O6, overall=27.22, db=27.22, METLIN ID=23549 ] Glu Lys Arg + 453.2283 8.207 27.22 (454.2356, 4449.65)(455.2352, 2618.99) FindByMolecularFeature C17 H33 N7 O6 1
Glu Lys Asp Glu Lys Asp [ C15 H26 N4 O8, overall=61.89, db=61.89, METLIN ID=22364 ] Glu Lys Asp + 407.203 3.23 61.89 (408.2103, 4081.47)(409.2111, 1234.03) FindByMolecularFeature C15 H26 N4 O8 1
Glu Phe Ala Glu Phe Ala [ C17 H23 N3 O6, overall=79.29, db=79.29, METLIN ID=16766 ] Glu Phe Ala + 382.1851 3.104 79.29 (383.1924, 14313.16)(384.1959, 3588.49) FindByMolecularFeature C17 H23 N3 O6 1
Glu Phe Asn Glu Phe Asn [ C18 H24 N4 O7, overall=56.60, db=56.60, METLIN ID=16301 ] Glu Phe Asn + 408.1684 10.018 56.6 (409.1757, 16010.39)(410.1779, 3690.0) FindByMolecularFeature C18 H24 N4 O7 1
Glu Phe Tyr Glu Phe Tyr [ C23 H27 N3 O7, overall=62.62, db=62.62, METLIN ID=19564 ] Glu Phe Tyr + 474.2104 3.92 62.62 (475.2177, 3402.95)(476.22, 1349.04) FindByMolecularFeature C23 H27 N3 O7 1
Glu Pro Val Glu Pro Val [ C15 H25 N3 O6, overall=68.90, db=68.90, METLIN ID=18433 ] Glu Pro Val + 343.1741 0.94 68.9 (344.1814, 36672.3)(345.1819, 9033.05)(346.1672, 2134.58) FindByMolecularFeature C15 H25 N3 O6 1
Glu Ser Phe Glu Ser Phe [ C17 H23 N3 O7, overall=81.78, db=81.78, METLIN ID=20561 ] Glu Ser Phe + 398.1798 3.034 81.78 (399.1871, 9825.76)(400.1891, 2153.25) FindByMolecularFeature C17 H23 N3 O7 1
Glu Val Asp Glu Val Asp [ C14 H23 N3 O8, overall=58.58, db=58.58, METLIN ID=20788 ] Glu Val Asp - 361.1476 1.063 58.58 (360.1403, 4356.85)(361.1415, 1256.84) FindByMolecularFeature C14 H23 N3 O8 1
Glu Val Pro Glu Val Pro [ C15 H25 N3 O6, overall=45.24, db=45.24, METLIN ID=19442 ] Glu Val Pro + 343.1756 3.837 45.24 (366.1665, 1311.5)(344.1825, 3054.67) FindByMolecularFeature C15 H25 N3 O6 1
Glucoheptonic acid Glucoheptonic acid [ C7 H14 O8, overall=25.41, db=25.41, CAS ID=23351-51-1, METLIN ID=3365 ] 23351-51-1 Glucoheptonic acid + 113.0338 1.403 25.41 (249.0555, 2702.25)(131.0682, 2150.03) FindByMolecularFeature C7 H14 O8 1
Glucosyloxyanthraquinone Glucosyloxyanthraquinone [ C20 H18 O8, overall=77.22, db=77.22, KEGG ID=C03503, METLIN ID=65990 ] Glucosyloxyanthraquinone - 386.0987 6.344 77.22 C03503 (385.0914, 6015.62)(386.0948, 1368.85) FindByMolecularFeature C20 H18 O8 1
Glucovanillin Glucovanillin [ C14 H18 O8, overall=34.79, db=34.79, CAS ID=494-08-6, KEGG ID=C19808, METLIN ID=73372 ] 494-08-6 Glucovanillin + 314.1028 1.632 34.79 C19808 (315.1116, 1901.03)(332.1361, 5219.86) FindByMolecularFeature C14 H18 O8 1
Glu-P-1 +1.636 Glu-P-1 [ C11 H10 N4, overall=47.62, db=47.62, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ] 67730-11-4 Glu-P-1 +1.636 + 198.0902 1.636 47.62 C19244 (216.1244, 11037.48)(414.2086, 1972.17) FindByMolecularFeature C11 H10 N4 1
Glu-P-1 +3.798 Glu-P-1 [ C11 H10 N4, overall=47.55, db=47.55, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ] 67730-11-4 Glu-P-1 +3.798 + 176.1074 3.798 47.55 C19244 (199.0977, 2347.81)(177.1122, 1359.11) FindByMolecularFeature C11 H10 N4 1
Glu-P-1 +5.666 Glu-P-1 [ C11 H10 N4, overall=79.85, db=79.85, CAS ID=67730-11-4, KEGG ID=C19244, METLIN ID=72965 ] 67730-11-4 Glu-P-1 +5.666 + 198.09 5.666 79.85 C19244 (221.0793, 4755.09)(199.0971, 8115.55)(200.0998, 1462.33) FindByMolecularFeature C11 H10 N4 1
Glu-P-2 Glu-P-2 [ C10 H8 N4, overall=46.20, db=46.20, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 + 162.0937 1.398 46.2 C19245 (185.0827, 30353.19)(347.1798, 4750.9) FindByMolecularFeature C10 H8 N4 1
Glu-P-2 +3.679 Glu-P-2 [ C10 H8 N4, overall=46.71, db=46.71, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 +3.679 + 184.0737 3.679 46.71 C19245 (185.0793, 2732.53)(202.1083, 2879.29) FindByMolecularFeature C10 H8 N4 1
Glu-P-2 +4.415 Glu-P-2 [ C10 H8 N4, overall=47.59, db=47.59, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 +4.415 + 184.0749 4.415 47.59 C19245 (185.082, 1379.12)(202.1088, 1606.66) FindByMolecularFeature C10 H8 N4 1
Glutathione, oxidized Glutathione, oxidized [ C20 H32 N6 O12 S2, overall=44.51, db=44.51, CAS ID=27025-41-8, KEGG ID=C00127, METLIN ID=45 ] 27025-41-8 Glutathione, oxidized - 612.1553 11.427 44.51 C00127 (611.148, 1847.88)(612.1513, 650.0) FindByMolecularFeature C20 H32 N6 O12 S2 1
Gly Arg Ile Gly Arg Ile [ C14 H28 N6 O4, overall=29.90, db=29.90, METLIN ID=19916 ] Gly Arg Ile + 344.2155 3.528 29.9 (367.2062, 1807.45)(345.2218, 2585.04) FindByMolecularFeature C14 H28 N6 O4 1
Gly Asn Asn Gly Asn Asn [ C10 H17 N5 O6, overall=51.17, db=51.17, METLIN ID=22421 ] Gly Asn Asn + 303.1165 3.751 51.17 (304.1238, 3372.65)(305.1299, 1323.37) FindByMolecularFeature C10 H17 N5 O6 1
Gly Asp Gly -5.246 Gly Asp Gly [ C8 H13 N3 O6, overall=37.63, db=37.63, METLIN ID=16761 ] Gly Asp Gly -5.246 - 247.0817 5.246 37.63 (493.1536, 786.84)(246.0748, 1748.52) FindByMolecularFeature C8 H13 N3 O6 1
Gly Gly Val Gly Gly Val [ C9 H17 N3 O4, overall=49.95, db=49.95, METLIN ID=18321 ] Gly Gly Val + 253.1066 0.978 49.95 (254.1139, 3122.64)(255.1087, 1561.67) FindByMolecularFeature C9 H17 N3 O4 1
Gly His +3.471 Gly His [ C8 H12 N4 O3, overall=46.05, db=46.05, METLIN ID=23939 ] Gly His +3.471 + 212.0916 3.471 46.05 (235.0808, 1493.33)(213.0988, 3812.85) FindByMolecularFeature C8 H12 N4 O3 1
Gly His Phe +3.254 Gly His Phe [ C17 H21 N5 O4, overall=61.04, db=61.04, METLIN ID=17499 ] Gly His Phe +3.254 + 376.1849 3.254 61.04 (377.1922, 7420.18)(378.1931, 2354.89) FindByMolecularFeature C17 H21 N5 O4 1
Gly His Val +1.386 Gly His Val [ C13 H21 N5 O4, overall=47.62, db=47.62, METLIN ID=23090 ] Gly His Val +1.386 + 329.1685 1.386 47.62 (312.1666, 4442.63)(330.173, 3567.57) FindByMolecularFeature C13 H21 N5 O4 1
Gly Ile Ala +1.397 Gly Ile Ala [ C11 H21 N3 O4, overall=32.32, db=32.32, METLIN ID=20118 ] Gly Ile Ala +1.397 + 259.1524 1.397 32.32 (260.1597, 16044.15)(261.1558, 5263.05) FindByMolecularFeature C11 H21 N3 O4 1
Gly Ile Ala -3.566 Gly Ile Ala [ C11 H21 N3 O4, overall=86.30, db=86.30, METLIN ID=20118 ] Gly Ile Ala -3.566 - 259.1528 3.566 86.3 (258.1455, 15354.42)(259.1486, 1963.19) FindByMolecularFeature C11 H21 N3 O4 1
Gly Leu Arg Gly Leu Arg [ C14 H28 N6 O4, overall=81.86, db=81.86, METLIN ID=20968 ] Gly Leu Arg + 161.1178 3.09 81.86 (184.108, 2943.0)(345.2242, 8274.16)(346.225, 1458.64) FindByMolecularFeature C14 H28 N6 O4 1
Gly Leu Arg +3.179 Gly Leu Arg [ C14 H28 N6 O4, overall=71.40, db=71.40, METLIN ID=20968 ] Gly Leu Arg +3.179 + 344.2177 3.179 71.4 (345.225, 16032.65)(346.2235, 3669.87) FindByMolecularFeature C14 H28 N6 O4 1
Gly Leu Glu Gly Leu Glu [ C13 H23 N3 O6, overall=40.34, db=40.34, METLIN ID=18319 ] Gly Leu Glu + 317.1609 3.65 40.34 (340.1536, 1701.93)(318.1675, 4530.81) FindByMolecularFeature C13 H23 N3 O6 1
Gly Leu Leu +3.392 Gly Leu Leu [ C14 H27 N3 O4, overall=74.65, db=74.65, METLIN ID=17793 ] Gly Leu Leu +3.392 + 301.2001 3.392 74.65 (302.2074, 9921.43)(303.2094, 2365.06) FindByMolecularFeature C14 H27 N3 O4 1
Gly Leu Leu +4.133 Gly Leu Leu [ C14 H27 N3 O4, overall=77.70, db=77.70, METLIN ID=17793 ] Gly Leu Leu +4.133 + 301.2003 4.133 77.7 (324.1899, 1902.11)(302.2075, 6293.81)(303.2101, 1445.12) FindByMolecularFeature C14 H27 N3 O4 1
Gly Leu Leu +4.437 Gly Leu Leu [ C14 H27 N3 O4, overall=49.80, db=49.80, METLIN ID=17793 ] Gly Leu Leu +4.437 + 323.1846 4.437 49.8 (324.1919, 13241.55)(325.1878, 5891.9) FindByMolecularFeature C14 H27 N3 O4 1
Gly Leu Leu +4.681 Gly Leu Leu [ C14 H27 N3 O4, overall=47.43, db=47.43, METLIN ID=17793 ] Gly Leu Leu +4.681 + 301.2001 4.681 47.43 (324.1901, 1743.85)(302.2072, 4593.04) FindByMolecularFeature C14 H27 N3 O4 1
Gly Leu Leu +4.776 Gly Leu Leu [ C14 H27 N3 O4, overall=45.78, db=45.78, METLIN ID=17793 ] Gly Leu Leu +4.776 + 301.1995 4.776 45.78 (324.1887, 1478.97)(302.2067, 2215.6) FindByMolecularFeature C14 H27 N3 O4 1
Gly Leu Leu -3.987 Gly Leu Leu [ C14 H27 N3 O4, overall=72.51, db=72.51, METLIN ID=17793 ] Gly Leu Leu -3.987 - 301.1994 3.987 72.51 (300.1921, 3351.65)(301.1949, 819.95) FindByMolecularFeature C14 H27 N3 O4 1
Gly Leu Leu -5.339 Gly Leu Leu [ C14 H27 N3 O4, overall=61.84, db=61.84, METLIN ID=17793 ] Gly Leu Leu -5.339 - 301.199 5.339 61.84 (300.1917, 2619.44)(301.1931, 676.76) FindByMolecularFeature C14 H27 N3 O4 1
Gly Phe Gly Phe [ C11 H14 N2 O3, overall=75.31, db=75.31, METLIN ID=23966 ] Gly Phe - 222.0999 3.999 75.31 (221.0926, 4575.51)(222.097, 860.81) FindByMolecularFeature C11 H14 N2 O3 1
Gly Pro Ala Gly Pro Ala [ C10 H17 N3 O4, overall=46.50, db=46.50, METLIN ID=16082 ] Gly Pro Ala + 261.1328 0.947 46.5 (244.1297, 2631.43)(262.1398, 2209.26) FindByMolecularFeature C10 H17 N3 O4 1
Gly Pro Gly Gly Pro Gly [ C9 H15 N3 O4, overall=45.09, db=45.09, METLIN ID=17426 ] Gly Pro Gly + 212.0805 1.607 45.09 (230.1143, 4937.49)(442.1946, 2251.77) FindByMolecularFeature C9 H15 N3 O4 1
Gly Pro Gly +1.379 Gly Pro Gly [ C9 H15 N3 O4, overall=47.13, db=47.13, METLIN ID=17426 ] Gly Pro Gly +1.379 + 207.1238 1.379 47.13 (230.1132, 17177.44)(437.2322, 1303.91) FindByMolecularFeature C9 H15 N3 O4 1
Gly Pro Ile Gly Pro Ile [ C13 H23 N3 O4, overall=32.05, db=32.05, METLIN ID=20396 ] Gly Pro Ile + 285.1678 3.325 32.05 (286.1751, 3484.4)(287.1725, 1307.61) FindByMolecularFeature C13 H23 N3 O4 1
Gly Ser Trp Gly Ser Trp [ C16 H20 N4 O5, overall=65.33, db=65.33, METLIN ID=19662 ] Gly Ser Trp + 348.144 3.509 65.33 (349.1513, 5458.56)(350.1546, 1716.22)(351.1523, 1602.2) FindByMolecularFeature C16 H20 N4 O5 1
Gly Trp Phe Gly Trp Phe [ C22 H24 N4 O4, overall=59.70, db=59.70, METLIN ID=15902 ] Gly Trp Phe + 408.1824 3.965 59.7 (409.1897, 5648.53)(410.1939, 1710.69) FindByMolecularFeature C22 H24 N4 O4 1
Gly Tyr Arg Gly Tyr Arg [ C17 H26 N6 O5, overall=74.51, db=74.51, METLIN ID=16013 ] Gly Tyr Arg + 394.1954 0.928 74.51 (395.2026, 9176.97)(396.2045, 2370.71) FindByMolecularFeature C17 H26 N6 O5 1
Gly Tyr Asn Gly Tyr Asn [ C15 H20 N4 O6, overall=77.69, db=77.69, METLIN ID=23524 ] Gly Tyr Asn - 398.1422 3.816 77.69 (397.135, 8305.4)(398.1383, 1706.92) FindByMolecularFeature C15 H20 N4 O6 1
Gly Tyr Gly Gly Tyr Gly [ C13 H17 N3 O5, overall=46.56, db=46.56, METLIN ID=15854 ] Gly Tyr Gly + 156.0715 0.987 46.56 (157.0789, 1695.37)(313.1501, 2982.35) FindByMolecularFeature C13 H17 N3 O5 1
Gly Tyr Pro Gly Tyr Pro [ C16 H21 N3 O5, overall=66.44, db=66.44, METLIN ID=20439 ] Gly Tyr Pro + 352.1745 3.236 66.44 (353.1818, 9805.53)(354.182, 1039.59) FindByMolecularFeature C16 H21 N3 O5 1
Gly Val Ile Gly Val Ile [ C13 H25 N3 O4, overall=49.86, db=49.86, METLIN ID=21870 ] Gly Val Ile + 309.1686 3.406 49.86 (310.1759, 6353.4)(311.1733, 2196.93) FindByMolecularFeature C13 H25 N3 O4 1
Gly Val Met +4.536 Gly Val Met [ C12 H23 N3 O4 S, overall=39.94, db=39.94, METLIN ID=19402 ] Gly Val Met +4.536 + 327.1259 4.536 39.94 (328.1332, 10252.69)(329.1373, 2369.62) FindByMolecularFeature C12 H23 N3 O4 S 1
Gly Val Tyr Gly Val Tyr [ C16 H23 N3 O5, overall=42.61, db=42.61, METLIN ID=16528 ] Gly Val Tyr + 337.1624 4.152 42.61 (338.1697, 1399.37)(355.1963, 5238.98) FindByMolecularFeature C16 H23 N3 O5 1
Glyburide Glyburide [ C23 H28 Cl N3 O5 S, overall=37.15, db=37.15, CAS ID=10238-21-8, KEGG ID=C07022, METLIN ID=3129 ] 10238-21-8 Glyburide - 553.163 3.575 37.15 C07022 (1105.321, 740.28)(552.1553, 2326.81) FindByMolecularFeature C23 H28 Cl N3 O5 S 1
Glyburide -3.674 Glyburide [ C23 H28 Cl N3 O5 S, overall=54.97, db=54.97, CAS ID=10238-21-8, KEGG ID=C07022, METLIN ID=3129 ] 10238-21-8 Glyburide -3.674 - 553.164 3.674 54.97 C07022 (1105.3228, 801.23)(552.1564, 1599.4)(553.1588, 611.43) FindByMolecularFeature C23 H28 Cl N3 O5 S 1
Glycerol Glycerol [ C3 H8 O3, overall=47.48, db=47.48, CAS ID=56-81-5, KEGG ID=C00116, METLIN ID=105, HMP ID=HMDB00131 ] 56-81-5 Glycerol + 92.0475 1.019 47.48 C00116 (115.0367, 42145.36)(110.0808, 1524.06) FindByMolecularFeature C3 H8 O3 1 HMDB00131
Glycerophospho-N-Arachidonoyl Ethanolamine Glycerophospho-N-Arachidonoyl Ethanolamine [ C25 H44 N O7 P, overall=68.15, db=68.15, CAS ID=201738-25-2, METLIN ID=45331 ] 201738-25-2 Glycerophospho-N-Arachidonoyl Ethanolamine + 501.2845 5.554 68.15 (502.2917, 5731.92)(503.2949, 2123.91) FindByMolecularFeature C25 H44 N O7 P 1
Glycobismine A Glycobismine A [ C37 H34 N2 O6, overall=66.73, db=66.73, CAS ID=91147-20-5, KEGG ID=C10685, METLIN ID=68493 ] 91147-20-5 Glycobismine A + 602.243 3.17 66.73 C10685 (603.2503, 8521.66)(604.2537, 2529.7) FindByMolecularFeature C37 H34 N2 O6 1
Glycobismine A +3.311 Glycobismine A [ C37 H34 N2 O6, overall=72.72, db=72.72, CAS ID=91147-20-5, KEGG ID=C10685, METLIN ID=68493 ] 91147-20-5 Glycobismine A +3.311 + 602.2422 3.311 72.72 C10685 (603.2495, 7320.8)(604.2531, 2764.99) FindByMolecularFeature C37 H34 N2 O6 1
Glycolic acid Glycolic acid [ C2 H4 O3, overall=38.47, db=38.47, Lipid ID=LMFA01050148, CAS ID=79-14-1, KEGG ID=C00160, METLIN ID=3219, HMP ID=HMDB00115 ] 79-14-1 Glycolic acid + 76.0153 3.241 38.47 C00160 (77.0222, 3972.73)(153.0387, 3585.46) FindByMolecularFeature C2 H4 O3 1 HMDB00115 LMFA01050148
Glycyl-L-leucine +2.123 Glycyl-L-leucine [ C8 H16 N2 O3, overall=82.37, db=82.37, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +2.123 + 188.1166 2.123 82.37 C02155 (189.1239, 15402.81)(190.1265, 2023.43) FindByMolecularFeature C8 H16 N2 O3 1 HMDB00759
Glycyl-L-leucine -1.153 Glycyl-L-leucine [ C8 H16 N2 O3, overall=47.58, db=47.58, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine -1.153 - 188.1163 1.153 47.58 C02155 (187.1089, 2527.09)(247.1303, 1162.29) FindByMolecularFeature C8 H16 N2 O3 1 HMDB00759
Glycyl-L-leucine -1.329 Glycyl-L-leucine [ C8 H16 N2 O3, overall=73.18, db=73.18, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine -1.329 - 188.1156 1.329 73.18 C02155 (187.1083, 4331.67)(188.1112, 744.5) FindByMolecularFeature C8 H16 N2 O3 1 HMDB00759
Gly-HoPhe-OH Gly-HoPhe-OH [ C17 H16 N2 O6, overall=61.86, db=61.86, METLIN ID=65345 ] Gly-HoPhe-OH - 344.1043 1.613 61.86 (343.097, 2398.65)(344.0996, 685.34)(345.0844, 566.82) FindByMolecularFeature C17 H16 N2 O6 1
Gö 6983 -7.88 Gö 6983 [ C26 H26 N4 O3, overall=66.91, db=66.91, CAS ID=133053-19-7, METLIN ID=45529 ] 133053-19-7 Gö 6983 -7.88 - 488.206 7.88 66.91 (487.1987, 1892.21)(488.2031, 789.88) FindByMolecularFeature C26 H26 N4 O3 1
Gonyautoxin 5 Gonyautoxin 5 [ C10 H17 N7 O7 S, overall=85.12, db=85.12, CAS ID=64296-25-9, KEGG ID=C20018, METLIN ID=73503 ] 64296-25-9 Gonyautoxin 5 - 439.1129 6.987 85.12 C20018 (438.1056, 8444.47)(439.109, 1951.41)(440.1079, 743.74) FindByMolecularFeature C10 H17 N7 O7 S 1
Gracillin Gracillin [ C45 H72 O17, overall=82.53, db=82.53, CAS ID=19083-00-2, KEGG ID=C08901, METLIN ID=67256 ] 19083-00-2 Gracillin - 944.498 7.861 82.53 C08901 (943.4908, 3923.14)(944.4954, 2319.27)(945.4942, 1189.2) FindByMolecularFeature C45 H72 O17 1
Gramine Gramine [ C11 H14 N2, overall=61.50, db=61.50, CAS ID=87-52-5, KEGG ID=C08304, METLIN ID=66897 ] 87-52-5 Gramine + 174.1162 3.809 61.5 C08304 (175.1235, 7519.77)(176.1269, 2076.46) FindByMolecularFeature C11 H14 N2 1
Granisetron Granisetron [ C18 H24 N4 O, overall=31.41, db=31.41, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ] 109889-09-0 Granisetron + 334.174 1.012 31.41 C07023 (335.1813, 4263.68)(336.1821, 1602.45) FindByMolecularFeature C18 H24 N4 O 1
Granisetron +6.63 Granisetron [ C18 H24 N4 O, overall=65.96, db=65.96, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ] 109889-09-0 Granisetron +6.63 + 334.179 6.63 65.96 C07023 (335.1862, 9233.52)(336.1906, 2305.96) FindByMolecularFeature C18 H24 N4 O 1
Granisetron -3.397 Granisetron [ C18 H24 N4 O, overall=80.20, db=80.20, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ] 109889-09-0 Granisetron -3.397 - 372.2151 3.397 80.2 C07023 (371.2078, 8013.83)(372.2109, 2016.42) FindByMolecularFeature C18 H24 N4 O 1
Granisetron metabolite 3 Granisetron metabolite 3 [ C18 H24 N4 O2, overall=63.89, db=63.89, CAS ID=, METLIN ID=3147 ] Granisetron metabolite 3 - 328.1923 10.926 63.89 (327.185, 3549.84)(328.1813, 1024.62) FindByMolecularFeature C18 H24 N4 O2 1
Granisetron metabolite 4 +1.193 Granisetron metabolite 4 [ C17 H22 N4 O2, overall=77.80, db=77.80, CAS ID=, METLIN ID=3150 ] Granisetron metabolite 4 +1.193 + 336.1547 1.193 77.8 (337.1619, 12387.78)(338.1647, 2598.46) FindByMolecularFeature C17 H22 N4 O2 1
Granisetron metabolite 4 -10.412 Granisetron metabolite 4 [ C17 H22 N4 O2, overall=59.26, db=59.26, CAS ID=, METLIN ID=3150 ] Granisetron metabolite 4 -10.412 - 314.1745 10.412 59.26 (313.1672, 2934.51)(314.1653, 888.79) FindByMolecularFeature C17 H22 N4 O2 1
Graphinone +11.698 Graphinone [ C16 H24 O5, overall=44.63, db=44.63, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone +11.698 + 296.1626 11.698 44.63 C09674 (615.3149, 4424.55)(297.1691, 1686.29) FindByMolecularFeature C16 H24 O5 1
Graphinone -7.523 Graphinone [ C16 H24 O5, overall=60.45, db=60.45, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone -7.523 - 342.17 7.523 60.45 C09674 (341.1628, 5094.87)(342.1652, 1000.67)(343.1566, 1550.91) FindByMolecularFeature C16 H24 O5 1
Grayanotoxin I Grayanotoxin I [ C22 H36 O7, overall=47.04, db=47.04, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ] 9/6/4720 Grayanotoxin I + 412.2464 8.349 47.04 C09103 (435.2358, 2533.53)(430.2799, 1429.99) FindByMolecularFeature C22 H36 O7 1
Grayanotoxin I +6.445 Grayanotoxin I [ C22 H36 O7, overall=53.24, db=53.24, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ] 9/6/4720 Grayanotoxin I +6.445 + 429.2709 6.445 53.24 C09103 (430.2782, 27334.43)(431.2806, 2110.47) FindByMolecularFeature C22 H36 O7 1
GS 1500 GS 1500 [ C31 H44 O3 S, overall=50.40, db=50.40, Lipid ID=LMST03020614, METLIN ID=42540 ] GS 1500 - 496.3014 7.761 50.4 (495.2941, 2035.09)(496.2927, 648.35)(497.2891, 594.03) FindByMolecularFeature C31 H44 O3 S 1 LMST03020614
guanabenz guanabenz [ C8 H8 Cl2 N4, overall=41.73, db=41.73, CAS ID=5051-62-7, KEGG ID=C07034, METLIN ID=4058 ] 5051-62-7 guanabenz - 230.0144 0.965 41.73 C07034 (229.0083, 2412.96)(289.0286, 6593.81)(275.012, 8159.99) FindByMolecularFeature C8 H8 Cl2 N4 1
Guanidine Guanidine [ C H5 N3, overall=46.71, db=46.71, CAS ID=50-01-1, KEGG ID=C00179, METLIN ID=6342, HMP ID=HMDB01842 ] 50-01-1 Guanidine + 59.048 0.936 46.71 C00179 (60.0553, 14198.94)(119.103, 2902.67) FindByMolecularFeature C H5 N3 1 HMDB01842
Guanidinoproclavaminic acid Guanidinoproclavaminic acid [ C9 H16 N4 O4, overall=24.66, db=24.66, CAS ID=, KEGG ID=C06657, METLIN ID=64566 ] Guanidinoproclavaminic acid + 244.1142 4.166 24.66 C06657 (245.1217, 6539.23)(489.2346, 2333.0) FindByMolecularFeature C9 H16 N4 O4 1
Guanidinoproclavaminic acid +0.954 Guanidinoproclavaminic acid [ C9 H16 N4 O4, overall=46.68, db=46.68, CAS ID=, KEGG ID=C06657, METLIN ID=64566 ] Guanidinoproclavaminic acid +0.954 + 122.0598 0.954 46.68 C06657 (145.0498, 2750.34)(267.1059, 3281.68) FindByMolecularFeature C9 H16 N4 O4 1
Guanidinoproclavaminic acid +4.474 Guanidinoproclavaminic acid [ C9 H16 N4 O4, overall=42.53, db=42.53, CAS ID=, KEGG ID=C06657, METLIN ID=64566 ] Guanidinoproclavaminic acid +4.474 + 244.1146 4.474 42.53 C06657 (245.1233, 4622.78)(489.2331, 3277.38) FindByMolecularFeature C9 H16 N4 O4 1
Guanosine -2.906 Guanosine [ C10 H13 N5 O5, overall=83.62, db=83.62, CAS ID=118-00-3, KEGG ID=C00387, METLIN ID=87, HMP ID=HMDB00133 ] 118-00-3 Guanosine -2.906 - 283.0915 2.906 83.62 C00387 (282.0842, 3935.6)(283.086, 611.97) FindByMolecularFeature C10 H13 N5 O5 1 HMDB00133
GW 0791 GW 0791 [ C25 H30 O3, overall=65.00, db=65.00, CAS ID=503620-39-1, KEGG ID=C15644, METLIN ID=70996 ] 503620-39-1 GW 0791 + 378.2182 5.343 65 C15644 (379.2255, 3683.24)(380.2296, 1440.48) FindByMolecularFeature C25 H30 O3 1
GW 409544 GW 409544 [ C31 H30 N2 O5, overall=60.63, db=60.63, CAS ID=258345-41-4, KEGG ID=C15623, METLIN ID=70982 ] 258345-41-4 GW 409544 - 570.2392 7.285 60.63 C15623 (569.232, 2512.59)(570.2362, 887.44) FindByMolecularFeature C31 H30 N2 O5 1
GW 4869 GW 4869 [ C30 H28 N6 O2, overall=74.74, db=74.74, CAS ID=6823-69-4, METLIN ID=45463 ] 6823-69-4 GW 4869 - 504.2264 12.18 74.74 (503.2191, 3436.14)(504.2229, 952.56) FindByMolecularFeature C30 H28 N6 O2 1
GW 9662 GW 9662 [ C13 H9 Cl N2 O3, overall=58.21, db=58.21, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ] 22978-25-2 GW 9662 - 336.0511 3.119 58.21 C15627 (335.0438, 5430.08)(336.0461, 1065.72) FindByMolecularFeature C13 H9 Cl N2 O3 1
GW 9662 -3.178 GW 9662 [ C13 H9 Cl N2 O3, overall=58.13, db=58.13, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ] 22978-25-2 GW 9662 -3.178 - 336.0507 3.178 58.13 C15627 (335.0434, 9479.74)(336.0468, 1272.08) FindByMolecularFeature C13 H9 Cl N2 O3 1
GW 9662 -3.223 GW 9662 [ C13 H9 Cl N2 O3, overall=59.35, db=59.35, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ] 22978-25-2 GW 9662 -3.223 - 336.0511 3.223 59.35 C15627 (335.0438, 4869.59)(336.047, 801.6) FindByMolecularFeature C13 H9 Cl N2 O3 1
GW 9662 -3.511 GW 9662 [ C13 H9 Cl N2 O3, overall=58.49, db=58.49, CAS ID=22978-25-2, KEGG ID=C15627, METLIN ID=63072 ] 22978-25-2 GW 9662 -3.511 - 336.0507 3.511 58.49 C15627 (335.0435, 7195.48)(336.0466, 1140.76) FindByMolecularFeature C13 H9 Cl N2 O3 1
GYKI 52895 GYKI 52895 [ C17 H17 N3 O2, overall=73.73, db=73.73, CAS ID=869360-93-0, KEGG ID=C15094, METLIN ID=70587 ] 869360-93-0 GYKI 52895 + 317.1131 1.62 73.73 C15094 (318.1204, 12920.21)(319.1324, 2816.62) FindByMolecularFeature C17 H17 N3 O2 1
GYY 4137 GYY 4137 [ C11 H16 N O2 P S2, overall=47.13, db=47.13, CAS ID=106740-09-4, METLIN ID=64818 ] 106740-09-4 GYY 4137 - 289.0365 0.963 47.13 (288.0291, 4341.8)(348.0517, 590.08) FindByMolecularFeature C11 H16 N O2 P S2 1
Halaminol A +11.911 Halaminol A [ C14 H29 N O, overall=57.63, db=57.63, Lipid ID=LMSP01080034, METLIN ID=53934 ] Halaminol A +11.911 + 227.2257 11.911 57.63 (228.233, 4162.01)(229.2354, 1591.8) FindByMolecularFeature C14 H29 N O 1 LMSP01080034
Haloxydine Haloxydine [ C5 H Cl2 F2 N O, overall=51.46, db=51.46, CAS ID=2693-61-0, KEGG ID=C19091, METLIN ID=72833 ] 2693-61-0 Haloxydine - 258.9637 2.282 51.46 C19091 (257.9564, 4341.41)(258.956, 1102.24)(259.954, 635.23) FindByMolecularFeature C5 H Cl2 F2 N O 1
Harderoporphyrinogen Harderoporphyrinogen [ C35 H42 N4 O6, overall=52.86, db=52.86, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ] 42607-18-1 Harderoporphyrinogen + 614.308 9.08 52.86 (637.2974, 7501.69)(638.3008, 5283.25)(1229.6218, 1604.4) FindByMolecularFeature C35 H42 N4 O6 1 HMDB02160
Harderoporphyrinogen +9.121 Harderoporphyrinogen [ C35 H42 N4 O6, overall=55.37, db=55.37, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ] 42607-18-1 Harderoporphyrinogen +9.121 + 636.2889 9.121 55.37 (637.2962, 4253.14)(638.2984, 1657.79) FindByMolecularFeature C35 H42 N4 O6 1 HMDB02160
Harzianopyridone +3.315 Harzianopyridone [ C14 H19 N O5, overall=49.65, db=49.65, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +3.315 + 281.1267 3.315 49.65 C10150 (282.1339, 12827.91)(283.141, 4016.28) FindByMolecularFeature C14 H19 N O5 1
Harzianopyridone +4.994 Harzianopyridone [ C14 H19 N O5, overall=15.13, db=15.13, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +4.994 + 281.1277 4.994 15.13 C10150 (304.1165, 1815.13)(282.1352, 5308.65)(283.1464, 2458.28) FindByMolecularFeature C14 H19 N O5 1
HC Blue No. 2 +1.621 HC Blue No. 2 [ C12 H19 N3 O5, overall=60.62, db=60.62, CAS ID=33229-34-4, KEGG ID=C19429, METLIN ID=73129 ] 33229-34-4 HC Blue No. 2 +1.621 + 303.1436 1.621 60.62 C19429 (286.1402, 8961.74)(287.1427, 2947.87)(304.151, 7264.54) FindByMolecularFeature C12 H19 N3 O5 1
Hederacoside C Hederacoside C [ C59 H96 O26, overall=97.43, db=97.43, CAS ID=, METLIN ID=44386 ] Hederacoside C + 1242.6012 6.967 97.43 (1243.6085, 12979.19)(1244.6111, 9179.3)(1245.6139, 4022.41)(1246.6183, 1317.83) FindByMolecularFeature C59 H96 O26 1
Heliotrine Heliotrine [ C16 H27 N O5, overall=79.15, db=79.15, CAS ID=303-33-3, KEGG ID=C10324, METLIN ID=68246 ] 303-33-3 Heliotrine + 330.216 4.899 79.15 C10324 (331.2233, 10602.71)(332.2238, 2084.72) FindByMolecularFeature C16 H27 N O5 1
Heliotrine +5.025 Heliotrine [ C16 H27 N O5, overall=81.18, db=81.18, CAS ID=303-33-3, KEGG ID=C10324, METLIN ID=68246 ] 303-33-3 Heliotrine +5.025 + 330.2158 5.025 81.18 C10324 (331.2231, 12379.52)(332.2254, 2739.8) FindByMolecularFeature C16 H27 N O5 1
Hematoporphyrin Hematoporphyrin [ C34 H38 N4 O6, overall=59.68, db=59.68, CAS ID=14459-29-1, METLIN ID=5638, HMP ID=HMDB00668 ] 14459-29-1 Hematoporphyrin - 658.2971 6.322 59.68 (657.2898, 1780.0)(658.2937, 658.61) FindByMolecularFeature C34 H38 N4 O6 1 HMDB00668
heptadeca-2,9-dien-4,6-diyn-1,8-diol heptadeca-2,9-dien-4,6-diyn-1,8-diol [ C17 H24 O2, overall=38.94, db=38.94, Lipid ID=LMFA05000022, METLIN ID=75248 ] heptadeca-2,9-dien-4,6-diyn-1,8-diol + 260.1751 3.029 38.94 (283.1653, 2678.63)(261.1798, 1630.65) FindByMolecularFeature C17 H24 O2 1 LMFA05000022
heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.708 heptadeca-2,9-dien-4,6-diyn-1,8-diol [ C17 H24 O2, overall=47.62, db=47.62, Lipid ID=LMFA05000022, METLIN ID=75248 ] heptadeca-2,9-dien-4,6-diyn-1,8-diol +11.708 + 278.1871 11.708 47.62 (261.1849, 2723.08)(279.1933, 1496.4) FindByMolecularFeature C17 H24 O2 1 LMFA05000022
Heptopargil Heptopargil [ C13 H19 N O, overall=47.58, db=47.58, CAS ID=73886-28-9, KEGG ID=C19134, METLIN ID=72875 ] 73886-28-9 Heptopargil + 105.051 1.211 47.58 C19134 (123.0849, 1996.35)(228.1358, 6072.74) FindByMolecularFeature C13 H19 N O 1
Heudelottin C Heudelottin C [ C39 H54 O11, overall=91.00, db=91.00, CAS ID=, METLIN ID=43978 ] Heudelottin C - 698.3685 7.268 91 (697.3612, 9248.6)(698.3644, 4014.9)(699.3643, 1419.18) FindByMolecularFeature C39 H54 O11 1
hexachlorophene hexachlorophene [ C13 H6 Cl6 O2, overall=39.91, db=39.91, CAS ID=70-30-4, KEGG ID=C08039, METLIN ID=4063 ] 70-30-4 hexachlorophene - 449.8525 0.905 39.91 C08039 (448.8452, 2828.61)(449.8445, 947.51)(450.8433, 1002.99) FindByMolecularFeature C13 H6 Cl6 O2 1
Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid [ C16 H31 I O2, overall=81.74, db=81.74, Lipid ID=LMFA01090037, METLIN ID=74846 ] Hexadecanoic acid, 2-iodo-; 2-Iodohexadecanoic acid - 442.1573 5.555 81.74 (441.15, 4610.04)(442.1554, 957.22) FindByMolecularFeature C16 H31 I O2 1 LMFA01090037
Hexahomomethionine Hexahomomethionine [ C11 H23 N O2 S, overall=56.89, db=56.89, CAS ID=, KEGG ID=C17233, METLIN ID=64512 ] Hexahomomethionine + 255.1276 5.155 56.89 C17233 (256.1349, 5876.3)(257.1367, 2204.83) FindByMolecularFeature C11 H23 N O2 S 1
Hexandraside D +1.396 Hexandraside D [ C39 H50 O19, overall=56.07, db=56.07, Lipid ID=LMPK12112016, METLIN ID=50432 ] Hexandraside D +1.396 + 822.2976 1.396 56.07 (823.3049, 8133.12)(824.3096, 2861.85) FindByMolecularFeature C39 H50 O19 1 LMPK12112016
hexane hexane [ C6 H14, overall=80.83, db=80.83, Lipid ID=LMFA11000007, KEGG ID=C11271, METLIN ID=36775 ] hexane + 126.1023 5.157 80.83 C11271 (109.099, 10443.13)(110.1024, 1180.23)(127.1098, 3379.52) FindByMolecularFeature C6 H14 1 LMFA11000007
Hexanoylglycine +1.238 Hexanoylglycine [ C8 H15 N O3, overall=47.58, db=47.58, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +1.238 + 173.1057 1.238 47.58 (174.113, 10473.32)(175.1105, 3115.51) FindByMolecularFeature C8 H15 N O3 1 HMDB00701
Hexanoylglycine +5.323 Hexanoylglycine [ C8 H15 N O3, overall=47.03, db=47.03, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +5.323 + 173.1063 5.323 47.03 (156.1055, 1390.6)(196.0971, 1810.03)(174.1128, 5306.16) FindByMolecularFeature C8 H15 N O3 1 HMDB00701
Hexanoylglycine +5.537 Hexanoylglycine [ C8 H15 N O3, overall=45.52, db=45.52, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +5.537 + 173.1063 5.537 45.52 (156.1053, 1734.29)(174.1131, 6086.55) FindByMolecularFeature C8 H15 N O3 1 HMDB00701
Hexazinone +4.037 Hexazinone [ C12 H20 N4 O2, overall=77.43, db=77.43, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ] 51235-04-2 Hexazinone +4.037 + 269.1852 4.037 77.43 C10926 (270.1925, 6630.21)(271.1957, 1433.07) FindByMolecularFeature C12 H20 N4 O2 1
Hexazinone -3.738 Hexazinone [ C12 H20 N4 O2, overall=80.85, db=80.85, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ] 51235-04-2 Hexazinone -3.738 - 312.1788 3.738 80.85 C10926 (311.1715, 9002.45)(312.1739, 1314.12) FindByMolecularFeature C12 H20 N4 O2 1
Hexestrol monomethyl ether Hexestrol monomethyl ether [ C19 H24 O2, overall=85.72, db=85.72, KEGG ID=C15454, METLIN ID=70920 ] Hexestrol monomethyl ether + 284.176 3.998 85.72 C15454 (307.1655, 21689.6)(308.1683, 4972.92)(309.1684, 1211.4)(302.207, 2595.89) FindByMolecularFeature C19 H24 O2 1
Hexobarbitone Hexobarbitone [ C12 H16 N2 O3, overall=45.05, db=45.05, CAS ID=56-29-1, KEGG ID=C11723, METLIN ID=69178 ] 56-29-1 Hexobarbitone + 236.1172 3.677 45.05 C11723 (237.1253, 2472.28)(254.1507, 5550.54) FindByMolecularFeature C12 H16 N2 O3 1
Hexylamine Hexylamine [ C6 H15 N, overall=69.91, db=69.91, CAS ID=111-26-2, KEGG ID=C08306, METLIN ID=66899 ] 111-26-2 Hexylamine + 101.1202 1.654 69.91 C08306 (102.1275, 4391.65)(103.1229, 435.25) FindByMolecularFeature C6 H15 N 1
Hildgardtene +0.936 Hildgardtene [ C21 H20 O3, overall=29.05, db=29.05, Lipid ID=LMPK12020282, METLIN ID=47498 ] Hildgardtene +0.936 + 342.1182 0.936 29.05 (365.1061, 3920.61)(343.1278, 4195.4) FindByMolecularFeature C21 H20 O3 1 LMPK12020282
Hildgardtene +5.122 Hildgardtene [ C21 H20 O3, overall=60.92, db=60.92, Lipid ID=LMPK12020282, METLIN ID=47498 ] Hildgardtene +5.122 + 320.1385 5.122 60.92 (343.1292, 1656.77)(321.1455, 4436.2)(322.1583, 1442.91) FindByMolecularFeature C21 H20 O3 1 LMPK12020282
Hinokitiol glucoside Hinokitiol glucoside [ C16 H22 O7, overall=79.47, db=79.47, KEGG ID=C15451, METLIN ID=70917 ] Hinokitiol glucoside - 326.1355 6.425 79.47 C15451 (325.1282, 6242.94)(326.1311, 1222.98) FindByMolecularFeature C16 H22 O7 1
Hippuristanolide -7.41 Hippuristanolide [ C30 H44 O6, overall=67.38, db=67.38, Lipid ID=LMST01090006, METLIN ID=84249 ] Hippuristanolide -7.41 - 546.3196 7.41 67.38 (545.3123, 2254.22)(546.315, 991.37) FindByMolecularFeature C30 H44 O6 1 LMST01090006
His Ala +0.923 His Ala [ C9 H14 N4 O3, overall=44.62, db=44.62, METLIN ID=23906 ] His Ala +0.923 + 226.1075 0.923 44.62 (249.0986, 1921.71)(227.1147, 17894.24) FindByMolecularFeature C9 H14 N4 O3 1
His Arg His Arg [ C12 H21 N7 O3, overall=45.56, db=45.56, METLIN ID=23861 ] His Arg + 311.1723 4.408 45.56 (312.1808, 2074.62)(329.2052, 2391.72) FindByMolecularFeature C12 H21 N7 O3 1
His Arg +3.532 His Arg [ C12 H21 N7 O3, overall=40.24, db=40.24, METLIN ID=23861 ] His Arg +3.532 + 311.1725 3.532 40.24 (334.1628, 1491.12)(312.1794, 3695.29) FindByMolecularFeature C12 H21 N7 O3 1
His Arg Ala His Arg Ala [ C15 H26 N8 O4, overall=67.44, db=67.44, METLIN ID=21964 ] His Arg Ala + 399.2346 4.685 67.44 (400.2418, 6458.0)(401.2446, 2063.03) FindByMolecularFeature C15 H26 N8 O4 1
His Asn Met His Asn Met [ C15 H24 N6 O5 S, overall=40.28, db=40.28, METLIN ID=16161 ] His Asn Met + 400.1547 7.634 40.28 (423.144, 1720.84)(401.1619, 2289.06) FindByMolecularFeature C15 H24 N6 O5 S 1
His Asp Thr His Asp Thr [ C14 H21 N5 O7, overall=74.56, db=74.56, METLIN ID=20530 ] His Asp Thr + 393.1249 1.012 74.56 (394.1321, 7220.13)(395.1398, 1393.73) FindByMolecularFeature C14 H21 N5 O7 1
His Asp Thr +1.009 His Asp Thr [ C14 H21 N5 O7, overall=44.74, db=44.74, METLIN ID=20530 ] His Asp Thr +1.009 + 371.1419 1.009 44.74 (394.1323, 3867.88)(389.1735, 3863.11) FindByMolecularFeature C14 H21 N5 O7 1
His Cys Arg His Cys Arg [ C15 H26 N8 O4 S, overall=79.64, db=79.64, METLIN ID=21673 ] His Cys Arg - 474.1986 6.924 79.64 (473.1913, 4483.17)(474.1954, 1159.38)(475.2045, 619.11) FindByMolecularFeature C15 H26 N8 O4 S 1
His Gln His Gln [ C11 H17 N5 O4, overall=45.94, db=45.94, METLIN ID=23820 ] His Gln + 300.1542 5.6 45.94 (301.1612, 5946.06)(601.3188, 1318.86) FindByMolecularFeature C11 H17 N5 O4 1
His Gln Tyr His Gln Tyr [ C20 H26 N6 O6, overall=51.18, db=51.18, METLIN ID=16001 ] His Gln Tyr + 463.2144 3.423 51.18 (464.2217, 7737.6)(465.2222, 1491.12) FindByMolecularFeature C20 H26 N6 O6 1
His His His His [ C12 H16 N6 O3, overall=57.75, db=57.75, METLIN ID=23880 ] His His + 292.1311 3.568 57.75 (293.1384, 4816.01)(294.1428, 1739.67)(295.1304, 2287.52) FindByMolecularFeature C12 H16 N6 O3 1
His Ile Val His Ile Val [ C17 H29 N5 O4, overall=19.82, db=19.82, METLIN ID=19355 ] His Ile Val + 367.2213 3.954 19.82 (368.2287, 5961.29)(369.2442, 3407.08)(385.2548, 1877.69) FindByMolecularFeature C17 H29 N5 O4 1
His Lys His Lys [ C12 H21 N5 O3, overall=52.69, db=52.69, METLIN ID=23848 ] His Lys + 305.1453 1.131 52.69 (306.1525, 5722.32)(307.1533, 1668.32) FindByMolecularFeature C12 H21 N5 O3 1
His Lys +3.159 His Lys [ C12 H21 N5 O3, overall=58.75, db=58.75, METLIN ID=23848 ] His Lys +3.159 + 283.1648 3.159 58.75 (284.1721, 14335.15)(285.1655, 3315.43) FindByMolecularFeature C12 H21 N5 O3 1
His Lys +4.715 His Lys [ C12 H21 N5 O3, overall=80.54, db=80.54, METLIN ID=23848 ] His Lys +4.715 + 283.1633 4.715 80.54 (284.1706, 16076.81)(285.175, 2397.26) FindByMolecularFeature C12 H21 N5 O3 1
His Lys Phe His Lys Phe [ C21 H30 N6 O4, overall=73.85, db=73.85, METLIN ID=22220 ] His Lys Phe - 476.2385 6.803 73.85 (475.2313, 3483.49)(476.2358, 1104.66) FindByMolecularFeature C21 H30 N6 O4 1
His Lys Pro His Lys Pro [ C17 H28 N6 O4, overall=14.71, db=14.71, METLIN ID=21369 ] His Lys Pro + 380.2211 8.093 14.71 (403.2109, 1778.52)(398.2541, 1528.79) FindByMolecularFeature C17 H28 N6 O4 1
His Met Gly His Met Gly [ C13 H21 N5 O4 S, overall=37.52, db=37.52, METLIN ID=23340 ] His Met Gly + 343.1326 1.642 37.52 (344.1399, 5082.07)(345.1342, 3495.09) FindByMolecularFeature C13 H21 N5 O4 S 1
His Met Lys His Met Lys [ C17 H30 N6 O4 S, overall=43.81, db=43.81, METLIN ID=23298 ] His Met Lys + 431.2349 9.709 43.81 (432.2422, 4977.46)(433.244, 1614.3) FindByMolecularFeature C17 H30 N6 O4 S 1
His Phe Gly His Phe Gly [ C17 H21 N5 O4, overall=46.64, db=46.64, METLIN ID=20200 ] His Phe Gly + 359.1614 3.25 46.64 (382.1531, 1995.03)(377.1926, 2075.54) FindByMolecularFeature C17 H21 N5 O4 1
His Phe Gly +4.303 His Phe Gly [ C17 H21 N5 O4, overall=62.52, db=62.52, METLIN ID=20200 ] His Phe Gly +4.303 + 376.1847 4.303 62.52 (377.192, 6089.71)(378.1964, 2064.67) FindByMolecularFeature C17 H21 N5 O4 1
His Pro +1.4 His Pro [ C11 H16 N4 O3, overall=47.27, db=47.27, METLIN ID=23935 ] His Pro +1.4 + 269.1456 1.4 47.27 (270.1529, 21136.25)(271.1567, 4387.57)(272.1597, 3560.05) FindByMolecularFeature C11 H16 N4 O3 1
His Thr +1.214 His Thr [ C10 H16 N4 O4, overall=42.78, db=42.78, METLIN ID=24036 ] His Thr +1.214 + 256.1175 1.214 42.78 (279.1075, 2535.2)(274.1488, 2015.96) FindByMolecularFeature C10 H16 N4 O4 1
His-Abu-OH His-Abu-OH [ C16 H18 N4 O6, overall=47.56, db=47.56, METLIN ID=65286 ] His-Abu-OH + 362.1227 3.888 47.56 (385.1119, 1966.7)(380.1566, 2028.02) FindByMolecularFeature C16 H18 N4 O6 1
His-HoPhe-OH His-HoPhe-OH [ C22 H22 N4 O6, overall=77.39, db=77.39, METLIN ID=65346 ] His-HoPhe-OH + 455.1794 3.414 77.39 (456.1867, 8357.55)(457.1895, 2412.77) FindByMolecularFeature C22 H22 N4 O6 1
His-Nap-OH His-Nap-OH [ C25 H22 N4 O6, overall=70.22, db=70.22, METLIN ID=65326 ] His-Nap-OH - 520.1613 5.495 70.22 (519.154, 2260.45)(520.1568, 747.45) FindByMolecularFeature C25 H22 N4 O6 1
His-Nap-OH -9.704 His-Nap-OH [ C25 H22 N4 O6, overall=67.53, db=67.53, METLIN ID=65326 ] His-Nap-OH -9.704 - 520.1617 9.704 67.53 (519.1544, 3150.6)(520.1565, 1027.07)(521.1517, 620.14) FindByMolecularFeature C25 H22 N4 O6 1
Histidylleucine Histidylleucine [ C12 H20 N4 O3, overall=73.96, db=73.96, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine + 268.154 1.932 73.96 C05010 (269.1613, 7089.83)(270.1638, 1604.64) FindByMolecularFeature C12 H20 N4 O3 1
Histidylleucine +0.938 Histidylleucine [ C12 H20 N4 O3, overall=85.68, db=85.68, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine +0.938 + 268.1539 0.938 85.68 C05010 (269.1612, 13787.0)(270.1632, 1896.31) FindByMolecularFeature C12 H20 N4 O3 1
Histidylleucine +3.716 Histidylleucine [ C12 H20 N4 O3, overall=68.16, db=68.16, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine +3.716 + 268.1537 3.716 68.16 C05010 (269.161, 13331.88)(270.1611, 2993.8) FindByMolecularFeature C12 H20 N4 O3 1
Histidylleucine +3.871 Histidylleucine [ C12 H20 N4 O3, overall=81.69, db=81.69, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine +3.871 + 268.1522 3.871 81.69 C05010 (269.1596, 16180.52)(270.1624, 2338.16)(286.186, 15578.37)(287.1881, 2764.54) FindByMolecularFeature C12 H20 N4 O3 1
Histrionicotoxin Histrionicotoxin [ C19 H25 N O, overall=81.95, db=81.95, CAS ID=34272-51-0, KEGG ID=C13683, METLIN ID=69635 ] 34272-51-0 Histrionicotoxin + 305.1744 4.941 81.95 C13683 (306.1817, 6301.17)(307.1856, 1347.71) FindByMolecularFeature C19 H25 N O 1
His-Trp-OH His-Trp-OH [ C23 H21 N5 O6, overall=60.47, db=60.47, METLIN ID=65026 ] His-Trp-OH - 463.1523 3.03 60.47 (462.145, 8339.7)(463.1481, 1725.5) FindByMolecularFeature C23 H21 N5 O6 1
HMMF -0.914 HMMF [ C3 H7 N O2, overall=47.32, db=47.32, CAS ID=20546-32-1, KEGG ID=C11488, METLIN ID=69064 ] 20546-32-1 HMMF -0.914 - 89.0477 0.914 47.32 C11488 (88.0406, 4558.42)(134.0444, 1264.45) FindByMolecularFeature C3 H7 N O2 1
Hodgkinsine Hodgkinsine [ C33 H38 N6, overall=50.73, db=50.73, CAS ID=18210-71-4, KEGG ID=C09211, METLIN ID=67520 ] 18210-71-4 Hodgkinsine + 518.3181 5.856 50.73 C09211 (519.3254, 25717.65)(520.3291, 4496.97) FindByMolecularFeature C33 H38 N6 1
Homatropine +4.822 Homatropine [ C16 H21 N O3, overall=79.59, db=79.59, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine +4.822 + 275.1526 4.822 79.59 C07814 (276.1599, 15607.31)(277.1626, 3591.57)(293.1862, 4475.23)(294.1803, 1288.69) FindByMolecularFeature C16 H21 N O3 1
Homoanserine +3.526 Homoanserine [ C11 H18 N4 O3, overall=77.60, db=77.60, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ] 20314-38-9 Homoanserine +3.526 + 276.1204 3.526 77.6 (277.1277, 15936.0)(278.1319, 2797.14) FindByMolecularFeature C11 H18 N4 O3 1 HMDB05767
Homocystine Homocystine [ C8 H16 N2 O4 S2, overall=43.46, db=43.46, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ] 462-10-2 Homocystine + 285.0791 3.669 43.46 C01817 (286.0864, 13157.24)(287.0909, 2208.54) FindByMolecularFeature C8 H16 N2 O4 S2 1
Homocystine +3.882 Homocystine [ C8 H16 N2 O4 S2, overall=64.61, db=64.61, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ] 462-10-2 Homocystine +3.882 + 285.0787 3.882 64.61 C01817 (286.086, 26649.19)(287.0918, 3738.54)(288.0876, 1860.15) FindByMolecularFeature C8 H16 N2 O4 S2 1
Homocystine +4.068 Homocystine [ C8 H16 N2 O4 S2, overall=69.18, db=69.18, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ] 462-10-2 Homocystine +4.068 + 285.0791 4.068 69.18 C01817 (286.0863, 732860.75)(287.0891, 109231.68)(288.0874, 39959.61)(289.0892, 5692.68) FindByMolecularFeature C8 H16 N2 O4 S2 1
Homoisocitrate Homoisocitrate [ C7 H10 O7, overall=81.03, db=81.03, CAS ID=3562-75-2, KEGG ID=C05662, METLIN ID=3341 ] 3562-75-2 Homoisocitrate - 206.0417 1.067 81.03 C05662 (205.0344, 15252.22)(206.038, 1519.5) FindByMolecularFeature C7 H10 O7 1
Homovanillyl alcohol Homovanillyl alcohol [ C9 H12 O3, overall=79.12, db=79.12, CAS ID=2380-78-1, METLIN ID=3803 ] 2380-78-1 Homovanillyl alcohol + 168.0786 4.093 79.12 (169.0859, 8105.17)(170.0887, 1235.48) FindByMolecularFeature C9 H12 O3 1
Homovanillyl alcohol +4.425 Homovanillyl alcohol [ C9 H12 O3, overall=69.59, db=69.59, CAS ID=2380-78-1, METLIN ID=3803 ] 2380-78-1 Homovanillyl alcohol +4.425 + 168.0788 4.425 69.59 (169.0861, 8972.35)(170.0887, 1722.97) FindByMolecularFeature C9 H12 O3 1
HQL-79 HQL-79 [ C22 H27 N5 O, overall=26.12, db=26.12, CAS ID=162641-16-9, METLIN ID=45384 ] 162641-16-9 HQL-79 + 377.2169 8.112 26.12 (395.2522, 1597.06)(772.4646, 1457.85) FindByMolecularFeature C22 H27 N5 O 1
Huperzine B Huperzine B [ C16 H20 N2 O, overall=51.00, db=51.00, CAS ID=103548-82-9, KEGG ID=C09866, METLIN ID=67975 ] 103548-82-9 Huperzine B + 278.1381 4.441 51 C09866 (279.1454, 4306.01)(280.1559, 1585.88) FindByMolecularFeature C16 H20 N2 O 1
Hycanthone Hycanthone [ C20 H24 N2 O2 S, overall=24.32, db=24.32, CAS ID=3105-97-3, KEGG ID=D00541, METLIN ID=43996 ] 3105-97-3 Hycanthone + 356.1577 0.944 24.32 D00541 (357.1664, 3258.34)(374.1892, 2132.1) FindByMolecularFeature C20 H24 N2 O2 S 1
Hydralazine Hydralazine [ C8 H8 N4, overall=47.05, db=47.05, CAS ID=86-54-4, KEGG ID=C07040, METLIN ID=3163 ] 86-54-4 Hydralazine + 160.0744 1.781 47.05 C07040 (183.0638, 4448.24)(161.0814, 3224.59) FindByMolecularFeature C8 H8 N4 1
Hydralazine +3.164 Hydralazine [ C8 H8 N4, overall=47.62, db=47.62, CAS ID=86-54-4, KEGG ID=C07040, METLIN ID=3163 ] 86-54-4 Hydralazine +3.164 + 160.0748 3.164 47.62 C07040 (183.0641, 8326.85)(161.0818, 6623.46) FindByMolecularFeature C8 H8 N4 1
Hydrocortisone butyrate propionate Hydrocortisone butyrate propionate [ C28 H40 O7, overall=68.69, db=68.69, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ] Hydrocortisone butyrate propionate - 488.2782 8.995 68.69 C13358 (487.271, 2661.99)(488.2757, 991.36) FindByMolecularFeature C28 H40 O7 1 LMST02030128
Hydrocortisone butyrate propionate -9.232 Hydrocortisone butyrate propionate [ C28 H40 O7, overall=68.96, db=68.96, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ] Hydrocortisone butyrate propionate -9.232 - 488.2794 9.232 68.96 C13358 (487.2721, 3530.28)(488.2734, 1216.98) FindByMolecularFeature C28 H40 O7 1 LMST02030128
Hydrocortisone cypionate Hydrocortisone cypionate [ C29 H42 O6, overall=78.40, db=78.40, Lipid ID=LMST02030121, KEGG ID=C08176, METLIN ID=41876 ] Hydrocortisone cypionate + 503.3245 8.254 78.4 C08176 (504.3318, 3234.14)(505.3357, 1047.93) FindByMolecularFeature C29 H42 O6 1 LMST02030121
Hydromorphone-3-glucuronide Hydromorphone-3-glucuronide [ C23 H27 N O9, overall=62.92, db=62.92, CAS ID=, METLIN ID=3183 ] Hydromorphone-3-glucuronide + 461.1678 4.527 62.92 (462.1751, 3618.17)(463.1779, 1441.59) FindByMolecularFeature C23 H27 N O9 1
Hydroxyanastrozole Hydroxyanastrozole [ C17 H19 N5 O, overall=72.60, db=72.60, CAS ID=, METLIN ID=679 ] Hydroxyanastrozole + 309.1582 5.745 72.6 (332.1475, 4855.52)(333.149, 1729.26)(310.1655, 15945.44)(311.1662, 3992.93) FindByMolecularFeature C17 H19 N5 O 1
Hydroxybupropion Hydroxybupropion [ C13 H20 Cl N O2, overall=86.93, db=86.93, CAS ID=, METLIN ID=1445 ] Hydroxybupropion + 257.1193 5.289 86.93 (258.1266, 13154.69)(259.1302, 2120.05)(260.1251, 4377.53) FindByMolecularFeature C13 H20 Cl N O2 1
Hydroxybupropion +5.76 Hydroxybupropion [ C13 H20 Cl N O2, overall=65.21, db=65.21, CAS ID=, METLIN ID=1445 ] Hydroxybupropion +5.76 + 257.1191 5.76 65.21 (258.1264, 8282.9)(259.1308, 1960.29)(260.1264, 3832.11) FindByMolecularFeature C13 H20 Cl N O2 1
Hydroxychloroquine Hydroxychloroquine [ C18 H26 Cl N3 O, overall=46.72, db=46.72, CAS ID=118-42-3, KEGG ID=C07043, METLIN ID=3185 ] 118-42-3 Hydroxychloroquine + 352.2046 10.476 46.72 C07043 (353.2118, 6862.63)(354.2162, 2762.14) FindByMolecularFeature C18 H26 Cl N3 O 1
hydroxydoxepin M4 hydroxydoxepin M4 [ C19 H21 N O2, overall=67.95, db=67.95, CAS ID=, METLIN ID=2468 ] hydroxydoxepin M4 + 317.1415 3.882 67.95 (318.1488, 10335.24)(319.1456, 2673.52) FindByMolecularFeature C19 H21 N O2 1
Hydroxy-gamma-sanshool Hydroxy-gamma-sanshool [ C18 H27 N O2, overall=37.75, db=37.75, KEGG ID=C17827, METLIN ID=71921 ] Hydroxy-gamma-sanshool + 267.2223 10.03 37.75 C17827 (290.2132, 1801.67)(268.2272, 1432.31) FindByMolecularFeature C18 H27 N O2 1
Hydroxyibuprofen Hydroxyibuprofen [ C13 H18 O3, overall=63.57, db=63.57, CAS ID=51146-55-5, METLIN ID=691 ] 51146-55-5 Hydroxyibuprofen + 244.1073 1.401 63.57 (227.1063, 4312.98)(245.1144, 51869.41)(246.1247, 11224.46) FindByMolecularFeature C13 H18 O3 1
Hydroxyibuprofen -9.537 Hydroxyibuprofen [ C13 H18 O3, overall=84.95, db=84.95, CAS ID=51146-55-5, METLIN ID=691 ] 51146-55-5 Hydroxyibuprofen -9.537 - 268.1307 9.537 84.95 (267.1234, 4094.02)(268.1274, 678.48) FindByMolecularFeature C13 H18 O3 1
hydroxy-isocaproic acid -5.235 hydroxy-isocaproic acid [ C6 H12 O3, overall=85.87, db=85.87, Lipid ID=LMFA01050408, METLIN ID=74702, HMP ID=HMDB00746 ] hydroxy-isocaproic acid -5.235 - 132.0786 5.235 85.87 (131.0713, 10920.26)(132.0749, 976.72) FindByMolecularFeature C6 H12 O3 1 HMDB00746 LMFA01050408
Hydroxymelphalan Hydroxymelphalan [ C13 H19 Cl N2 O3, overall=71.38, db=71.38, CAS ID=61733-01-5, METLIN ID=1125 ] 61733-01-5 Hydroxymelphalan + 303.1328 1.331 71.38 (304.14, 3371.28)(305.1372, 697.1)(306.1495, 1197.66) FindByMolecularFeature C13 H19 Cl N2 O3 1
Hydroxymethylphosphonate Hydroxymethylphosphonate [ C H5 O4 P, overall=47.58, db=47.58, CAS ID=, KEGG ID=C06455, METLIN ID=63590 ] Hydroxymethylphosphonate + 111.9926 0.914 47.58 C06455 (134.9815, 1768.78)(112.9999, 11942.85) FindByMolecularFeature C H5 O4 P 1
Hydroxyphenoxyethylaminohydroxypropanol +3.625 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=55.77, db=55.77, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +3.625 + 227.1175 3.625 55.77 (210.1136, 2696.88)(228.125, 5874.18)(229.1179, 1504.03) FindByMolecularFeature C11 H17 N O4 1
Hydroxytolbutamide Hydroxytolbutamide [ C12 H18 N2 O4 S, overall=51.46, db=51.46, CAS ID=5719-85-7, METLIN ID=2869 ] 5719-85-7 Hydroxytolbutamide - 332.1025 3.671 51.46 (331.0952, 2301.82)(332.1006, 1246.93) FindByMolecularFeature C12 H18 N2 O4 S 1
Hydroxyvernolide Hydroxyvernolide [ C19 H22 O8, overall=77.05, db=77.05, CAS ID=27470-84-4, KEGG ID=C09477, METLIN ID=67733 ] 27470-84-4 Hydroxyvernolide + 378.1316 5.239 77.05 C09477 (401.1205, 9210.7)(402.1243, 2454.1)(396.1689, 1188.31) FindByMolecularFeature C19 H22 O8 1
Hydroxyvernolide -5.224 Hydroxyvernolide [ C19 H22 O8, overall=77.23, db=77.23, CAS ID=27470-84-4, KEGG ID=C09477, METLIN ID=67733 ] 27470-84-4 Hydroxyvernolide -5.224 - 378.1301 5.224 77.23 C09477 (377.1228, 5318.62)(378.1274, 1218.81) FindByMolecularFeature C19 H22 O8 1
Hymenoxon +1.07 Hymenoxon [ C15 H22 O5, overall=81.08, db=81.08, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ] 57377-32-9 Hymenoxon +1.07 + 152.0638 1.07 81.08 C09482 (153.0706, 4321.63)(305.135, 23904.48)(306.1398, 4312.34) FindByMolecularFeature C15 H22 O5 1
Hymenoxon +1.231 Hymenoxon [ C15 H22 O5, overall=64.44, db=64.44, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ] 57377-32-9 Hymenoxon +1.231 + 304.1273 1.231 64.44 C09482 (305.1346, 12032.73)(306.1422, 2963.2) FindByMolecularFeature C15 H22 O5 1
Hymexazol Hymexazol [ C4 H5 N O2, overall=47.62, db=47.62, CAS ID=10004-44-1, KEGG ID=C11103, METLIN ID=68844 ] 10004-44-1 Hymexazol - 99.032 1.383 47.62 C11103 (98.0248, 637.93)(158.0459, 4339.29) FindByMolecularFeature C4 H5 N O2 1
Hypoxanthine Hypoxanthine [ C5 H4 N4 O, overall=70.72, db=70.72, CAS ID=68-94-0, KEGG ID=C00262, METLIN ID=83, HMP ID=HMDB00157 ] 68-94-0 Hypoxanthine - 136.0384 1.387 70.72 C00262 (135.0311, 11559.4)(136.0337, 910.02)(137.0356, 3518.36) FindByMolecularFeature C5 H4 N4 O 1 HMDB00157
IACI IACI [ C26 H27 I N6 O3, overall=50.38, db=50.38, KEGG ID=C11600, METLIN ID=69121 ] IACI - 598.1186 7.458 50.38 C11600 (597.1113, 2782.45)(598.1166, 713.31)(599.1094, 1321.16)(600.1135, 636.43) FindByMolecularFeature C26 H27 I N6 O3 1
Icaritin 3-rhamnoside Icaritin 3-rhamnoside [ C27 H32 O11, overall=65.14, db=65.14, Lipid ID=LMPK12112018, METLIN ID=50434 ] Icaritin 3-rhamnoside - 592.2174 7.796 65.14 (591.2101, 2891.54)(592.214, 951.06)(593.2096, 809.96) FindByMolecularFeature C27 H32 O11 1 LMPK12112018
Idanpramine +5.93 Idanpramine [ C24 H29 N3 O4, overall=62.03, db=62.03, CAS ID=25466-44-8, KEGG ID=C17728, METLIN ID=71884 ] 25466-44-8 Idanpramine +5.93 + 423.2174 5.93 62.03 C17728 (424.2246, 4763.81)(425.2234, 1784.85) FindByMolecularFeature C24 H29 N3 O4 1
Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- [ C25 H40 O11, overall=28.08, db=28.08, CAS ID=756791-18-1, METLIN ID=770 ] 756791-18-1 Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- + 516.2535 3.432 28.08 (517.2608, 2940.08)(518.2613, 1509.91) FindByMolecularFeature C25 H40 O11 1
Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +5.104 Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C13 H18 O6, overall=44.32, db=44.32, CAS ID=95233-52-6, METLIN ID=773 ] 95233-52-6 Idebenone Metabolite (Benzenebutanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +5.104 + 270.1111 5.104 44.32 (293.1005, 7832.08)(271.1167, 2823.0)(288.1457, 3070.42) FindByMolecularFeature C13 H18 O6 1
Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C15 H22 O6, overall=83.11, db=83.11, CAS ID=58185-92-5, METLIN ID=772 ] 58185-92-5 Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) + 320.1241 6.796 83.11 (321.1313, 18552.95)(322.1349, 3544.6) FindByMolecularFeature C15 H22 O6 1
Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +6.1 Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) [ C15 H22 O6, overall=78.30, db=78.30, CAS ID=58185-92-5, METLIN ID=772 ] 58185-92-5 Idebenone Metabolite (Benzenehexanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) +6.1 + 320.1245 6.1 78.3 (321.1317, 11025.85)(322.1351, 2334.09) FindByMolecularFeature C15 H22 O6 1
Ile Arg Pro Ile Arg Pro [ C17 H32 N6 O4, overall=68.83, db=68.83, METLIN ID=23170 ] Ile Arg Pro + 406.2318 4.675 68.83 (407.2391, 5732.34)(408.2385, 1591.44) FindByMolecularFeature C17 H32 N6 O4 1
Ile Glu Arg Ile Glu Arg [ C17 H32 N6 O6, overall=62.41, db=62.41, METLIN ID=18755 ] Ile Glu Arg + 416.238 3.167 62.41 (417.2453, 10066.06)(418.2512, 3226.69) FindByMolecularFeature C17 H32 N6 O6 1
Ile Gly Gly Ile Gly Gly [ C10 H19 N3 O4, overall=85.85, db=85.85, METLIN ID=21047 ] Ile Gly Gly - 245.1369 3.553 85.85 (244.1297, 7373.69)(245.1327, 884.46) FindByMolecularFeature C10 H19 N3 O4 1
Ile Ile His Ile Ile His [ C18 H31 N5 O4, overall=76.49, db=76.49, METLIN ID=22174 ] Ile Ile His + 381.2379 4.616 76.49 (382.2452, 8131.63)(383.2453, 2025.58) FindByMolecularFeature C18 H31 N5 O4 1
Ile Ile His +4.758 Ile Ile His [ C18 H31 N5 O4, overall=71.11, db=71.11, METLIN ID=22174 ] Ile Ile His +4.758 + 381.2371 4.758 71.11 (382.2444, 7097.05)(383.2449, 1947.73) FindByMolecularFeature C18 H31 N5 O4 1
Ile Leu Glu Ile Leu Glu [ C17 H31 N3 O6, overall=76.42, db=76.42, METLIN ID=21571 ] Ile Leu Glu - 373.2195 5.388 76.42 (372.2123, 3957.87)(373.2153, 843.19) FindByMolecularFeature C17 H31 N3 O6 1
Ile Met Ile Met [ C11 H22 N2 O3 S, overall=47.74, db=47.74, METLIN ID=24031 ] Ile Met + 262.1364 4.168 47.74 (263.1437, 5315.92)(264.1481, 1647.83) FindByMolecularFeature C11 H22 N2 O3 S 1
Ile Phe +3.975 Ile Phe [ C15 H22 N2 O3, overall=75.37, db=75.37, METLIN ID=24033 ] Ile Phe +3.975 + 278.1632 3.975 75.37 (279.1705, 13345.51)(280.1724, 3196.33) FindByMolecularFeature C15 H22 N2 O3 1
Ile Phe +4.059 Ile Phe [ C15 H22 N2 O3, overall=80.57, db=80.57, METLIN ID=24033 ] Ile Phe +4.059 + 278.1636 4.059 80.57 (279.1709, 21714.6)(280.1739, 4717.82) FindByMolecularFeature C15 H22 N2 O3 1
Ile Phe +4.259 Ile Phe [ C15 H22 N2 O3, overall=64.69, db=64.69, METLIN ID=24033 ] Ile Phe +4.259 + 278.1629 4.259 64.69 (279.1696, 1945.65)(296.1968, 7354.14)(297.1978, 2079.88) FindByMolecularFeature C15 H22 N2 O3 1
Ile Phe +4.499 Ile Phe [ C15 H22 N2 O3, overall=37.60, db=37.60, METLIN ID=24033 ] Ile Phe +4.499 + 278.1632 4.499 37.6 (279.1705, 7377.16)(280.1653, 2762.47) FindByMolecularFeature C15 H22 N2 O3 1
Ile Phe +4.53 Ile Phe [ C15 H22 N2 O3, overall=59.50, db=59.50, METLIN ID=24033 ] Ile Phe +4.53 + 295.1892 4.53 59.5 (296.1965, 6803.83)(297.1958, 1825.61) FindByMolecularFeature C15 H22 N2 O3 1
Ile Pro Ala Ile Pro Ala [ C14 H25 N3 O4, overall=45.24, db=45.24, METLIN ID=17776 ] Ile Pro Ala + 299.1839 1.624 45.24 (322.1747, 2216.75)(300.1906, 2540.51)(317.2175, 5683.35) FindByMolecularFeature C14 H25 N3 O4 1
Ile Pro Ala +3.967 Ile Pro Ala [ C14 H25 N3 O4, overall=45.84, db=45.84, METLIN ID=17776 ] Ile Pro Ala +3.967 + 299.1851 3.967 45.84 (322.1734, 1386.01)(300.1925, 4593.08) FindByMolecularFeature C14 H25 N3 O4 1
Ile Pro Ile Ile Pro Ile [ C17 H31 N3 O4, overall=49.78, db=49.78, METLIN ID=17467 ] Ile Pro Ile + 341.2308 5.03 49.78 (342.2381, 7213.79)(343.2397, 1670.64)(344.2294, 1146.15) FindByMolecularFeature C17 H31 N3 O4 1
Ile Ser Glu Ile Ser Glu [ C14 H25 N3 O7, overall=54.10, db=54.10, METLIN ID=19501 ] Ile Ser Glu + 347.1688 1.275 54.1 (348.176, 7983.62)(349.1768, 2722.76) FindByMolecularFeature C14 H25 N3 O7 1
Ile Ser His Ile Ser His [ C15 H25 N5 O5, overall=50.26, db=50.26, METLIN ID=19232 ] Ile Ser His + 355.1874 1.63 50.26 (356.1947, 4292.14)(357.1904, 1859.05) FindByMolecularFeature C15 H25 N5 O5 1
Ile Tyr Ile Tyr [ C15 H22 N2 O4, overall=75.58, db=75.58, METLIN ID=23691 ] Ile Tyr - 294.1573 4.424 75.58 (293.15, 3075.49)(294.1537, 736.96) FindByMolecularFeature C15 H22 N2 O4 1
Ile Val Gln Ile Val Gln [ C16 H30 N4 O5, overall=47.62, db=47.62, METLIN ID=18942 ] Ile Val Gln + 358.2208 3.691 47.62 (381.2071, 2082.14)(359.2289, 6293.03) FindByMolecularFeature C16 H30 N4 O5 1
Ile Val Met Ile Val Met [ C16 H31 N3 O4 S, overall=47.59, db=47.59, METLIN ID=21872 ] Ile Val Met + 344.1767 5.601 47.59 (362.2109, 5529.86)(706.385, 1616.74) FindByMolecularFeature C16 H31 N3 O4 S 1
Ile-Abu-OH Ile-Abu-OH [ C15 H20 N2 O6, overall=49.60, db=49.60, METLIN ID=65299 ] Ile-Abu-OH + 346.1164 4.66 49.6 (347.1237, 3234.25)(348.1211, 1628.03) FindByMolecularFeature C15 H20 N2 O6 1
Ile-lle-OH Ile-lle-OH [ C17 H24 N2 O6, overall=29.33, db=29.33, METLIN ID=65259 ] Ile-lle-OH + 387.1983 1.394 29.33 (370.1945, 2411.2)(388.2066, 1782.89) FindByMolecularFeature C17 H24 N2 O6 1
Imazethapyr Imazethapyr [ C15 H19 N3 O3, overall=46.48, db=46.48, CAS ID=81335-77-5, KEGG ID=C18865, METLIN ID=72627 ] 81335-77-5 Imazethapyr + 289.1419 1.399 46.48 C18865 (312.1313, 2951.83)(307.1754, 2742.3) FindByMolecularFeature C15 H19 N3 O3 1
I-Methyl-4-nitro-5-thio-imidazole I-Methyl-4-nitro-5-thio-imidazole [ C4 H5 N3 O2 S, overall=27.38, db=27.38, CAS ID=6339-54-4, METLIN ID=1191 ] 6339-54-4 I-Methyl-4-nitro-5-thio-imidazole - 159.0124 0.961 27.38 (317.0228, 2801.09)(158.005, 43952.13)(204.0106, 89019.45) FindByMolecularFeature C4 H5 N3 O2 S 1
Imetit Imetit [ C6 H10 N4 S, overall=47.48, db=47.48, CAS ID=102203-18-9, KEGG ID=C17931, METLIN ID=71953 ] 102203-18-9 Imetit + 170.063 1.099 47.48 C17931 (188.0966, 4457.37)(358.1607, 3122.85)(359.1722, 1430.96) FindByMolecularFeature C6 H10 N4 S 1
Imetit +1.62 Imetit [ C6 H10 N4 S, overall=29.51, db=29.51, CAS ID=102203-18-9, KEGG ID=C17931, METLIN ID=71953 ] 102203-18-9 Imetit +1.62 + 187.0867 1.62 29.51 C17931 (188.0944, 2752.41)(375.1776, 1418.71) FindByMolecularFeature C6 H10 N4 S 1
Imicyafos Imicyafos [ C11 H21 N4 O2 P S, overall=53.05, db=53.05, CAS ID=140163-89-9, KEGG ID=C18469, METLIN ID=72275 ] 140163-89-9 Imicyafos - 304.1128 1.387 53.05 C18469 (303.1049, 995.0)(363.1268, 2552.22)(364.1257, 843.26) FindByMolecularFeature C11 H21 N4 O2 P S 1
Imicyafos -3.93 Imicyafos [ C11 H21 N4 O2 P S, overall=63.78, db=63.78, CAS ID=140163-89-9, KEGG ID=C18469, METLIN ID=72275 ] 140163-89-9 Imicyafos -3.93 - 350.1171 3.93 63.78 C18469 (349.1098, 3287.07)(350.1109, 691.76)(351.1073, 1648.39) FindByMolecularFeature C11 H21 N4 O2 P S 1
Imidazoleacetic acid +3.411 Imidazoleacetic acid [ C5 H6 N2 O2, overall=47.35, db=47.35, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid +3.411 + 109.0164 3.411 47.35 C02835 (127.05, 13826.49)(236.0697, 2376.16) FindByMolecularFeature C5 H6 N2 O2 1 HMDB02024
Imidazoleacetic acid -3.403 Imidazoleacetic acid [ C5 H6 N2 O2, overall=47.22, db=47.22, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid -3.403 - 126.0427 3.403 47.22 C02835 (125.0359, 2114.58)(185.0541, 656.1) FindByMolecularFeature C5 H6 N2 O2 1 HMDB02024
Immepip Immepip [ C9 H15 N3, overall=45.78, db=45.78, CAS ID=151070-83-6, KEGG ID=C17932, METLIN ID=71954 ] 151070-83-6 Immepip + 187.1087 1.051 45.78 C17932 (188.1164, 50392.2)(375.2237, 49562.17)(376.2269, 9324.55)(377.2288, 1505.71) FindByMolecularFeature C9 H15 N3 1
Indicaxanthin Indicaxanthin [ C14 H17 N2 O6, overall=46.73, db=46.73, CAS ID=2181-75-1, KEGG ID=C08549, METLIN ID=67057 ] 2181-75-1 Indicaxanthin + 308.1004 3.064 46.73 C08549 (309.1076, 4682.81)(326.135, 1216.97) FindByMolecularFeature C14 H17 N2 O6 1
Indicumenone +5.181 Indicumenone [ C15 H24 O3, overall=97.10, db=97.10, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone +5.181 + 270.1835 5.181 97.1 C17612 (253.1803, 61014.19)(254.1829, 9030.47)(255.1843, 1629.72)(271.1902, 5618.7) FindByMolecularFeature C15 H24 O3 1
Indole-3-acetaldoxime N-oxide +1.398 Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, overall=46.72, db=46.72, KEGG ID=C17204, METLIN ID=71605 ] Indole-3-acetaldoxime N-oxide +1.398 + 201.0665 1.398 46.72 C17204 (224.0579, 1374.97)(202.0752, 1301.93)(403.1381, 3485.09) FindByMolecularFeature C10 H10 N2 O2 1
Indole-3-acetyl-myo-inositol Indole-3-acetyl-myo-inositol [ C16 H19 N O7, overall=44.10, db=44.10, KEGG ID=C03868, METLIN ID=66071 ] Indole-3-acetyl-myo-inositol + 337.1147 0.963 44.1 C03868 (338.1206, 1267.08)(355.1489, 3460.96) FindByMolecularFeature C16 H19 N O7 1
Indole-3-carboxaldehyde Indole-3-carboxaldehyde [ C9 H7 N O, overall=58.56, db=58.56, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde - 145.0525 3.895 58.56 C08493 (144.0452, 3834.16)(145.0491, 1259.92) FindByMolecularFeature C9 H7 N O 1
Ingenol 3,20-dibenzoate Ingenol 3,20-dibenzoate [ C34 H36 O7, overall=67.83, db=67.83, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ] 59086-90-7 Ingenol 3,20-dibenzoate - 602.2554 6.902 67.83 C09113 (601.2482, 3848.56)(602.2509, 1753.6)(603.2495, 692.3) FindByMolecularFeature C34 H36 O7 1
Inosine Inosine [ C10 H12 N4 O5, overall=86.69, db=86.69, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ] 58-63-9 Inosine - 268.0805 2.842 86.69 C00294 (267.0733, 4607.91)(268.076, 592.65) FindByMolecularFeature C10 H12 N4 O5 1 HMDB00195
Integerrine Integerrine [ C35 H39 N5 O4, overall=59.47, db=59.47, CAS ID=18397-13-2, KEGG ID=C10007, METLIN ID=68086 ] 18397-13-2 Integerrine + 615.2792 6.644 59.47 C10007 (616.2865, 3313.38)(617.2895, 1431.6) FindByMolecularFeature C35 H39 N5 O4 1
Inuline Inuline [ C32 H46 N2 O8, overall=61.12, db=61.12, CAS ID=22413-78-1, KEGG ID=C08659, METLIN ID=67094 ] 22413-78-1 Inuline - 632.3321 8.042 61.12 C08659 (631.3248, 1894.2)(632.328, 695.84)(633.3213, 749.19) FindByMolecularFeature C32 H46 N2 O8 1
Inumakilactone A glycoside +7.882 Inumakilactone A glycoside [ C24 H30 O13, overall=46.63, db=46.63, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside +7.882 + 526.1685 7.882 46.63 C09114 (549.1598, 1427.28)(527.1752, 3373.95) FindByMolecularFeature C24 H30 O13 1
Inumakilactone A glycoside +8.35 Inumakilactone A glycoside [ C24 H30 O13, overall=46.88, db=46.88, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside +8.35 + 526.168 8.35 46.88 C09114 (549.1573, 1294.86)(527.1753, 2420.96) FindByMolecularFeature C24 H30 O13 1
Inumakilactone A glycoside -8.255 Inumakilactone A glycoside [ C24 H30 O13, overall=68.74, db=68.74, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -8.255 - 526.1666 8.255 68.74 C09114 (525.1587, 1378.3)(571.1651, 3217.64)(572.1682, 991.37) FindByMolecularFeature C24 H30 O13 1
Iopodic acid -0.873 Iopodic acid [ C12 H13 I3 N2 O2, overall=55.14, db=55.14, CAS ID=5587-89-3, KEGG ID=C18093, METLIN ID=72022 ] 5587-89-3 Iopodic acid -0.873 - 643.8145 0.873 55.14 C18093 (642.8072, 4700.21)(643.8268, 1258.17) FindByMolecularFeature C12 H13 I3 N2 O2 1
Ipconazole Ipconazole [ C18 H24 Cl N3 O, overall=47.27, db=47.27, CAS ID=125225-28-7, KEGG ID=C18471, METLIN ID=72277 ] 125225-28-7 Ipconazole + 333.164 4.093 47.27 C18471 (356.1512, 1418.64)(334.1718, 3835.59)(335.1666, 1959.55) FindByMolecularFeature C18 H24 Cl N3 O 1
Ipecac (Psychotrine) Ipecac (Psychotrine) [ C28 H36 N2 O4, overall=37.89, db=37.89, CAS ID=7633-29-6, KEGG ID=C09612, METLIN ID=836 ] 7633-29-6 Ipecac (Psychotrine) + 481.29 5.923 37.89 C09612 (482.2973, 12527.01)(483.3005, 1931.75) FindByMolecularFeature C28 H36 N2 O4 1
Ipecoside Ipecoside [ C27 H35 N O12, overall=53.79, db=53.79, CAS ID=15401-60-2, KEGG ID=C09464, METLIN ID=67721 ] 15401-60-2 Ipecoside - 611.2226 1.396 53.79 C09464 (610.2153, 2636.24)(611.22, 955.21)(612.2269, 902.53) FindByMolecularFeature C27 H35 N O12 1
Ipratropium Ipratropium [ C20 H30 N O3, overall=44.99, db=44.99, CAS ID=60205-81-4, KEGG ID=C07052, METLIN ID=841 ] 60205-81-4 Ipratropium + 331.2134 4.682 44.99 C07052 (354.2001, 1159.21)(332.2211, 4520.52) FindByMolecularFeature C20 H30 N O3 1
Ipriflavone Ipriflavone [ C18 H16 O3, overall=46.82, db=46.82, CAS ID=35212-22-7, KEGG ID=D01338, METLIN ID=84971 ] 35212-22-7 Ipriflavone + 280.1094 3.004 46.82 D01338 (281.1156, 1254.43)(298.1434, 4988.12)(299.1518, 2086.13) FindByMolecularFeature C18 H16 O3 1
Iprovalicarb +4.973 Iprovalicarb [ C18 H28 N2 O3, overall=84.50, db=84.50, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ] 140923-17-7 Iprovalicarb +4.973 + 320.2103 4.973 84.5 C18866 (321.2175, 38611.42)(322.2203, 8609.3) FindByMolecularFeature C18 H28 N2 O3 1
Isatidine Isatidine [ C18 H25 N O7, overall=60.05, db=60.05, CAS ID=15503-86-3, KEGG ID=C10333, METLIN ID=68253 ] 15503-86-3 Isatidine + 384.1897 3.461 60.05 C10333 (385.1969, 5829.43)(386.1986, 2194.2) FindByMolecularFeature C18 H25 N O7 1
Isatin Isatin [ C8 H5 N O2, overall=86.41, db=86.41, CAS ID=91-56-5, KEGG ID=C11129, METLIN ID=68870 ] 91-56-5 Isatin - 147.0317 3.898 86.41 C11129 (146.0244, 3513.55)(206.0456, 8417.91)(207.0484, 944.62) FindByMolecularFeature C8 H5 N O2 1
Ismine Ismine [ C15 H15 N O3, overall=42.64, db=42.64, CAS ID=1805-78-3, KEGG ID=C12181, METLIN ID=69348 ] 1805-78-3 Ismine + 257.1077 4.062 42.64 C12181 (258.115, 3354.93)(259.1153, 1339.96) FindByMolecularFeature C15 H15 N O3 1
Isobutylmethylxanthine +3.524 Isobutylmethylxanthine [ C10 H14 N4 O2, overall=38.78, db=38.78, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine +3.524 + 239.1389 3.524 38.78 (240.1462, 6009.63)(241.1527, 2187.24) FindByMolecularFeature C10 H14 N4 O2 1
Isobutylmethylxanthine +4.05 Isobutylmethylxanthine [ C10 H14 N4 O2, overall=47.58, db=47.58, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine +4.05 + 222.1108 4.05 47.58 (245.1008, 4849.97)(223.1164, 2016.15) FindByMolecularFeature C10 H14 N4 O2 1
Isobutyrylglycine Isobutyrylglycine [ C6 H11 N O3, overall=47.61, db=47.61, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ] 15926-18-8 Isobutyrylglycine + 123.0907 3.027 47.61 (146.0812, 2641.56)(124.0966, 1758.73) FindByMolecularFeature C6 H11 N O3 1 HMDB00730
Isocarbamid Isocarbamid [ C8 H15 N3 O2, overall=85.04, db=85.04, CAS ID=30979-48-7, KEGG ID=C19047, METLIN ID=72796 ] 30979-48-7 Isocarbamid + 203.1272 2.544 85.04 C19047 (186.124, 10977.79)(187.1268, 1382.58)(204.1333, 1693.15) FindByMolecularFeature C8 H15 N3 O2 1
iso-Debromo-laurinterol +3.054 iso-Debromo-laurinterol [ C15 H20 O, overall=62.46, db=62.46, METLIN ID=53401 ] iso-Debromo-laurinterol +3.054 + 238.1327 3.054 62.46 (239.14, 28099.74)(240.1421, 7855.11) FindByMolecularFeature C15 H20 O 1
Isodomoic acid A +1.402 Isodomoic acid A [ C15 H21 N O6, overall=45.02, db=45.02, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A +1.402 + 311.1383 1.402 45.02 C20027 (312.1478, 1577.51)(329.1716, 4564.83) FindByMolecularFeature C15 H21 N O6 1
Isodomoic acid A +1.621 Isodomoic acid A [ C15 H21 N O6, overall=47.34, db=47.34, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A +1.621 + 311.1364 1.621 47.34 C20027 (312.1422, 2373.21)(329.171, 3834.46) FindByMolecularFeature C15 H21 N O6 1
Isodomoic acid A +3.429 Isodomoic acid A [ C15 H21 N O6, overall=40.66, db=40.66, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A +3.429 + 311.1387 3.429 40.66 C20027 (312.1478, 1355.38)(329.1722, 7658.02) FindByMolecularFeature C15 H21 N O6 1
Isoferreirin Isoferreirin [ C16 H14 O6, overall=66.74, db=66.74, Lipid ID=LMPK12050503, METLIN ID=48007 ] Isoferreirin + 302.0768 4.349 66.74 (303.0841, 11209.81)(304.0863, 2106.22) FindByMolecularFeature C16 H14 O6 1 LMPK12050503
Isoguvacine +1.1 Isoguvacine [ C6 H9 N O2, overall=0.65, db=0.65, CAS ID=64603-90-3, KEGG ID=C13694, METLIN ID=69641 ] 64603-90-3 Isoguvacine +1.1 + 127.0658 1.1 0.65 C13694 (277.1215, 5356.66)(128.0721, 1441.13) FindByMolecularFeature C6 H9 N O2 1
Isoprene Isoprene [ C5 H8, overall=87.01, db=87.01, CAS ID=78-79-5, KEGG ID=C16521, METLIN ID=71229 ] 78-79-5 Isoprene + 68.0627 1.427 87.01 C16521 (69.0699, 2012.56)(86.0966, 25893.48)(87.1001, 1789.27) FindByMolecularFeature C5 H8 1
Isopropalin +4.592 Isopropalin [ C15 H23 N3 O4, overall=61.90, db=61.90, CAS ID=33820-53-0, KEGG ID=C19063, METLIN ID=72811 ] 33820-53-0 Isopropalin +4.592 + 163.0977 4.592 61.9 C19063 (164.1071, 1491.03)(327.2016, 4727.83)(328.2035, 1395.1) FindByMolecularFeature C15 H23 N3 O4 1
Isoquinoline N-oxide Isoquinoline N-oxide [ C9 H7 N O, overall=85.12, db=85.12, CAS ID=1532-72-5, METLIN ID=4111 ] 1532-72-5 Isoquinoline N-oxide + 145.0532 3.906 85.12 (146.0605, 27708.84)(147.0643, 3037.61) FindByMolecularFeature C9 H7 N O 1
Isoquinoline N-oxide +5.183 Isoquinoline N-oxide [ C9 H7 N O, overall=84.35, db=84.35, CAS ID=1532-72-5, METLIN ID=4111 ] 1532-72-5 Isoquinoline N-oxide +5.183 + 145.0531 5.183 84.35 (146.0604, 19286.72)(147.0645, 2166.25) FindByMolecularFeature C9 H7 N O 1
Isorhamnetin 3-gentiotrioside Isorhamnetin 3-gentiotrioside [ C34 H42 O22, overall=59.86, db=59.86, Lipid ID=LMPK12112346, METLIN ID=50762 ] Isorhamnetin 3-gentiotrioside - 802.2137 1.607 59.86 (801.2064, 4502.86)(802.2103, 1392.78) FindByMolecularFeature C34 H42 O22 1 LMPK12112346
Isoscutellarein 7,8-dimethyl ether Isoscutellarein 7,8-dimethyl ether [ C17 H14 O6, overall=75.13, db=75.13, Lipid ID=LMPK12111365, METLIN ID=49789 ] Isoscutellarein 7,8-dimethyl ether - 314.0782 6.406 75.13 (313.0709, 5318.49)(314.0751, 1317.03) FindByMolecularFeature C17 H14 O6 1 LMPK12111365
Isoshinanolone Isoshinanolone [ C11 H12 O3, overall=80.89, db=80.89, KEGG ID=C12343, METLIN ID=69443 ] Isoshinanolone + 214.0606 3.773 80.89 C12343 (215.0679, 11211.13)(216.069, 1261.5)(429.1284, 1143.89) FindByMolecularFeature C11 H12 O3 1
Isouron Isouron [ C10 H17 N3 O2, overall=70.69, db=70.69, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ] 55861-78-4 Isouron + 211.1313 0.945 70.69 C18432 (212.1386, 6340.56)(213.1408, 1263.16) FindByMolecularFeature C10 H17 N3 O2 1
Isouron +1.211 Isouron [ C10 H17 N3 O2, overall=70.96, db=70.96, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ] 55861-78-4 Isouron +1.211 + 211.1327 1.211 70.96 C18432 (212.14, 16080.65)(213.14, 2917.63) FindByMolecularFeature C10 H17 N3 O2 1
Isouron +2.042 Isouron [ C10 H17 N3 O2, overall=63.00, db=63.00, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ] 55861-78-4 Isouron +2.042 + 211.1329 2.042 63 C18432 (212.1402, 7519.59)(213.1366, 1565.88) FindByMolecularFeature C10 H17 N3 O2 1
Isoxaben +5.224 Isoxaben [ C18 H24 N2 O4, overall=62.59, db=62.59, CAS ID=82558-50-7, KEGG ID=C18504, METLIN ID=72310 ] 82558-50-7 Isoxaben +5.224 + 332.1745 5.224 62.59 C18504 (333.1817, 5467.89)(334.1829, 1833.06) FindByMolecularFeature C18 H24 N2 O4 1
Istamycin A2 Istamycin A2 [ C18 H36 N6 O6, overall=45.20, db=45.20, KEGG ID=C17988, METLIN ID=71984 ] Istamycin A2 + 216.1345 6.573 45.2 C17988 (217.1423, 1395.97)(433.2759, 2747.2) FindByMolecularFeature C18 H36 N6 O6 1
IU1 IU1 [ C18 H21 F N2 O, overall=47.02, db=47.02, CAS ID=314245-33-5, METLIN ID=64772 ] 314245-33-5 IU1 + 300.1652 1.402 47.02 (323.1526, 2103.81)(318.2018, 2008.57) FindByMolecularFeature C18 H21 F N2 O 1
I-Urobilin +6.705 I-Urobilin [ C33 H42 N4 O6, overall=47.33, db=47.33, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +6.705 + 295.1542 6.705 47.33 C05794 (296.1593, 1043.13)(591.3173, 1539.27) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160
I-Urobilin +6.904 I-Urobilin [ C33 H42 N4 O6, overall=74.94, db=74.94, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +6.904 + 590.3107 6.904 74.94 C05794 (591.318, 59590.65)(592.3206, 22161.75) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160
I-Urobilin +7.474 I-Urobilin [ C33 H42 N4 O6, overall=68.60, db=68.60, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +7.474 + 590.3099 7.474 68.6 C05794 (591.3172, 6164.15)(592.3198, 2306.71)(593.328, 1723.66) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160
I-Urobilin +8.414 I-Urobilin [ C33 H42 N4 O6, overall=72.41, db=72.41, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +8.414 + 590.3103 8.414 72.41 C05794 (591.3175, 6227.76)(592.3209, 3227.59)(593.3275, 1626.53) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160
I-Urobilin +9.125 I-Urobilin [ C33 H42 N4 O6, overall=65.49, db=65.49, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +9.125 + 590.3113 9.125 65.49 C05794 (613.3025, 2431.15)(591.3181, 6180.1)(592.3228, 2850.22) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160
I-Urobilin +9.218 I-Urobilin [ C33 H42 N4 O6, overall=64.16, db=64.16, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +9.218 + 590.3101 9.218 64.16 C05794 (591.3174, 7305.81)(592.3204, 3746.32) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160
Ivermectin B1a +11.685 Ivermectin B1a [ C48 H74 O14, overall=60.44, db=60.44, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a +11.685 + 891.5351 11.685 60.44 C07970 (892.5423, 3752.35)(893.5435, 2154.93) FindByMolecularFeature C48 H74 O14 1
Ivermectin B1a -7.784 Ivermectin B1a [ C48 H74 O14, overall=41.42, db=41.42, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a -7.784 - 874.5106 7.784 41.42 C07970 (873.5034, 1188.41)(874.5071, 809.05)(875.4978, 3727.37)(876.5034, 1670.59) FindByMolecularFeature C48 H74 O14 1
Ivermectin B1b -9.887 Ivermectin B1b [ C47 H72 O14, overall=65.21, db=65.21, CAS ID=70209-81-3, KEGG ID=C07970, METLIN ID=880 ] 70209-81-3 Ivermectin B1b -9.887 - 860.4944 9.887 65.21 C07970 (859.4871, 2396.22)(860.4903, 1021.15)(861.4845, 879.28) FindByMolecularFeature C47 H72 O14 1
Jamaicin Jamaicin [ C22 H18 O6, overall=74.48, db=74.48, Lipid ID=LMPK12050075, METLIN ID=47595 ] Jamaicin - 378.1092 1.084 74.48 (377.1019, 3367.45)(378.1088, 861.92) FindByMolecularFeature C22 H18 O6 1 LMPK12050075
Janex-1 Janex-1 [ C16 H15 N3 O3, overall=71.68, db=71.68, CAS ID=202475-60-3, METLIN ID=45316 ] 202475-60-3 Janex-1 + 314.1359 4.052 71.68 (315.1432, 11875.87)(316.1452, 2262.54) FindByMolecularFeature C16 H15 N3 O3 1
JNJ-10198409 JNJ-10198409 [ C18 H16 F N3 O2, overall=63.61, db=63.61, CAS ID=627512-69-0, METLIN ID=64654 ] 627512-69-0 JNJ-10198409 + 342.1473 0.987 63.61 (343.1546, 7412.53)(344.1628, 2191.57) FindByMolecularFeature C18 H16 F N3 O2 1
Juvabione +7.979 Juvabione [ C16 H26 O3, overall=72.15, db=72.15, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ] 17904-27-7 Juvabione +7.979 + 284.1992 7.979 72.15 C09693 (267.1959, 9509.24)(268.1994, 2535.75)(285.2064, 6453.97) FindByMolecularFeature C16 H26 O3 1
JWH 018 N-(5-hydroxypentyl) metabolite JWH 018 N-(5-hydroxypentyl) metabolite [ C24 H23 N O2, overall=55.53, db=55.53, METLIN ID=64910 ] JWH 018 N-(5-hydroxypentyl) metabolite + 379.1543 1.403 55.53 (380.1616, 4274.0)(381.1681, 1909.42) FindByMolecularFeature C24 H23 N O2 1
JWH 073 2-hydroxyindole JWH 073 2-hydroxyindole [ C23 H21 N O2, overall=66.92, db=66.92, METLIN ID=64776 ] JWH 073 2-hydroxyindole + 360.1844 5.996 66.92 (361.1917, 4992.04)(362.1949, 1909.82) FindByMolecularFeature C23 H21 N O2 1
JWH 200 JWH 200 [ C25 H24 N2 O2, overall=47.07, db=47.07, CAS ID=103610-04-4, METLIN ID=45478 ] 103610-04-4 JWH 200 + 192.0926 3.684 47.07 (193.1007, 1927.17)(385.1915, 2080.02) FindByMolecularFeature C25 H24 N2 O2 1
JWH 210 JWH 210 [ C26 H27 N O, overall=61.18, db=61.18, CAS ID=824959-81-1, METLIN ID=64778 ] 824959-81-1 JWH 210 + 386.2334 6.294 61.18 (387.2407, 2770.03)(388.2528, 1093.44) FindByMolecularFeature C26 H27 N O 1
JZL 184 JZL 184 [ C27 H24 N2 O9, overall=65.77, db=65.77, CAS ID=1101854-58-3, METLIN ID=45471 ] 1101854-58-3 JZL 184 + 542.1276 3.086 65.77 (543.1349, 7841.2)(544.1451, 1962.71) FindByMolecularFeature C27 H24 N2 O9 1
Kaempferol 3-(3'',4''-diacetylrhamnoside) Kaempferol 3-(3'',4''-diacetylrhamnoside) [ C25 H24 O12, overall=74.32, db=74.32, Lipid ID=LMPK12111889, METLIN ID=50305 ] Kaempferol 3-(3'',4''-diacetylrhamnoside) - 516.1282 4.8 74.32 (515.1209, 4585.82)(516.1244, 1072.97) FindByMolecularFeature C25 H24 O12 1 LMPK12111889
Kaempferol 3,5,7-trimethyl ether -7.186 Kaempferol 3,5,7-trimethyl ether [ C18 H16 O6, overall=75.84, db=75.84, Lipid ID=LMPK12112691, METLIN ID=51105 ] Kaempferol 3,5,7-trimethyl ether -7.186 - 328.0938 7.186 75.84 (327.0865, 6030.93)(328.0905, 1532.17) FindByMolecularFeature C18 H16 O6 1 LMPK12112691
Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside] Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside] [ C43 H48 O23, overall=54.86, db=54.86, Lipid ID=LMPK12111961, METLIN ID=50377 ] Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside] - 992.2843 0.894 54.86 (991.277, 1755.29)(992.2841, 1930.71)(993.2718, 1682.07) FindByMolecularFeature C43 H48 O23 1 LMPK12111961
Kanakugiol +3.476 Kanakugiol [ C19 H20 O6, overall=47.62, db=47.62, Lipid ID=LMPK12120362, METLIN ID=52165 ] Kanakugiol +3.476 + 344.1261 3.476 47.62 (345.1335, 1990.7)(362.1598, 3120.53) FindByMolecularFeature C19 H20 O6 1 LMPK12120362
Kanokoside A Kanokoside A [ C21 H32 O12, overall=49.78, db=49.78, KEGG ID=C17428, METLIN ID=71684 ] Kanokoside A + 493.2183 6.789 49.78 C17428 (494.2255, 3577.14)(495.2306, 1287.72) FindByMolecularFeature C21 H32 O12 1
Kanokoside D Kanokoside D [ C27 H44 O16, overall=76.84, db=76.84, KEGG ID=C17431, METLIN ID=71687 ] Kanokoside D + 624.2629 6.944 76.84 C17431 (647.2518, 20079.1)(648.2557, 8191.26)(649.2581, 4792.28)(642.2995, 1902.86) FindByMolecularFeature C27 H44 O16 1
Karbutilate Karbutilate [ C14 H21 N3 O3, overall=32.88, db=32.88, CAS ID=4849-32-5, KEGG ID=C18433, METLIN ID=72240 ] 4849-32-5 Karbutilate + 279.1556 1.629 32.88 C18433 (280.1634, 2497.34)(297.1885, 2135.18) FindByMolecularFeature C14 H21 N3 O3 1
Karbutilate +4.819 Karbutilate [ C14 H21 N3 O3, overall=60.58, db=60.58, CAS ID=4849-32-5, KEGG ID=C18433, METLIN ID=72240 ] 4849-32-5 Karbutilate +4.819 + 296.185 4.819 60.58 C18433 (297.1922, 4570.95)(298.1871, 1083.03) FindByMolecularFeature C14 H21 N3 O3 1
Karwinaphthol B Karwinaphthol B [ C17 H20 O4, overall=27.47, db=27.47, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ] 98891-35-1 Karwinaphthol B + 288.1334 3.218 27.47 C09942 (311.1227, 7517.42)(306.1667, 2985.37) FindByMolecularFeature C17 H20 O4 1
Karwinaphthol B +1.616 Karwinaphthol B [ C17 H20 O4, overall=41.67, db=41.67, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ] 98891-35-1 Karwinaphthol B +1.616 + 288.1368 1.616 41.67 C09942 (311.1267, 5872.34)(289.1424, 3518.63) FindByMolecularFeature C17 H20 O4 1
Karwinaphthol B -9.907 Karwinaphthol B [ C17 H20 O4, overall=82.34, db=82.34, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ] 98891-35-1 Karwinaphthol B -9.907 - 334.1414 9.907 82.34 C09942 (333.1341, 4101.43)(334.1381, 665.54) FindByMolecularFeature C17 H20 O4 1
Ketanserinol Ketanserinol [ C22 H24 F N3 O3, overall=64.72, db=64.72, CAS ID=76330-73-9, METLIN ID=890 ] 76330-73-9 Ketanserinol + 419.1607 4.455 64.72 (420.168, 4044.59)(421.1763, 1356.43) FindByMolecularFeature C22 H24 F N3 O3 1
Ketorolac glucuronide Ketorolac glucuronide [ C21 H21 N O9, overall=73.83, db=73.83, CAS ID=233666-91-6, METLIN ID=908 ] 233666-91-6 Ketorolac glucuronide + 224.0729 3.678 73.83 (225.0782, 2133.46)(449.154, 9172.9)(450.1577, 2565.42) FindByMolecularFeature C21 H21 N O9 1
Kinetin Riboside +1.38 Kinetin Riboside [ C15 H17 N5 O5, overall=67.71, db=67.71, CAS ID=4338-47-0, METLIN ID=43508 ] 4338-47-0 Kinetin Riboside +1.38 + 364.1487 1.38 67.71 (365.1559, 5869.05)(366.1632, 1500.52) FindByMolecularFeature C15 H17 N5 O5 1
Kinetin Riboside -3.062 Kinetin Riboside [ C15 H17 N5 O5, overall=59.58, db=59.58, CAS ID=4338-47-0, METLIN ID=43508 ] 4338-47-0 Kinetin Riboside -3.062 - 393.1252 3.062 59.58 (392.118, 4784.9)(393.1225, 1090.88) FindByMolecularFeature C15 H17 N5 O5 1
Kni 102 -9.107 Kni 102 [ C31 H41 N5 O7, overall=61.38, db=61.38, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 -9.107 - 655.3204 9.107 61.38 C15654 (654.3131, 10802.42)(655.3161, 4201.49)(656.3276, 5612.91) FindByMolecularFeature C31 H41 N5 O7 1
Kni 102 -9.201 Kni 102 [ C31 H41 N5 O7, overall=67.29, db=67.29, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 -9.201 - 655.32 9.201 67.29 C15654 (654.3127, 26836.37)(655.3157, 10680.18) FindByMolecularFeature C31 H41 N5 O7 1
Kukoamine D +6.211 Kukoamine D [ C28 H42 N4 O6, overall=66.40, db=66.40, KEGG ID=C17618, METLIN ID=71821 ] Kukoamine D +6.211 + 530.3136 6.211 66.4 C17618 (531.3238, 2547.27)(548.3474, 440730.4)(549.3496, 88816.78)(550.3517, 5663.83) FindByMolecularFeature C28 H42 N4 O6 1
Kurilensoside F Kurilensoside F [ C33 H58 O11, overall=64.97, db=64.97, Lipid ID=LMST05050015, METLIN ID=84935 ] Kurilensoside F + 647.4245 12.06 64.97 (648.4318, 6681.69)(649.4345, 3193.45) FindByMolecularFeature C33 H58 O11 1 LMST05050015
Kurilensoside G Kurilensoside G [ C32 H54 O10, overall=73.91, db=73.91, Lipid ID=LMST05050016, METLIN ID=84936 ] Kurilensoside G + 598.3719 6.631 73.91 (599.3792, 4903.59)(600.3817, 1758.26) FindByMolecularFeature C32 H54 O10 1 LMST05050016
Kurilensoside J Kurilensoside J [ C37 H64 O14, overall=45.23, db=45.23, Lipid ID=LMST05050020, METLIN ID=84940 ] Kurilensoside J - 778.4348 0.891 45.23 (777.4276, 2116.37)(778.43, 1911.61)(779.424, 2351.04) FindByMolecularFeature C37 H64 O14 1 LMST05050020
Kushenol V Kushenol V [ C21 H22 O7, overall=77.21, db=77.21, Lipid ID=LMPK12140491, METLIN ID=52973 ] Kushenol V + 403.163 4.364 77.21 (404.1703, 8655.32)(405.174, 2501.76) FindByMolecularFeature C21 H22 O7 1 LMPK12140491
Kushenol V +4.619 Kushenol V [ C21 H22 O7, overall=80.34, db=80.34, Lipid ID=LMPK12140491, METLIN ID=52973 ] Kushenol V +4.619 + 403.1631 4.619 80.34 (404.1704, 30639.61)(405.1735, 8202.44) FindByMolecularFeature C21 H22 O7 1 LMPK12140491
Kushenol V +5.341 Kushenol V [ C21 H22 O7, overall=80.32, db=80.32, Lipid ID=LMPK12140491, METLIN ID=52973 ] Kushenol V +5.341 + 403.1631 5.341 80.32 (404.1704, 9338.61)(405.174, 2496.22) FindByMolecularFeature C21 H22 O7 1 LMPK12140491
Kuwanone H Kuwanone H [ C45 H44 O11, overall=59.19, db=59.19, CAS ID=76472-87-2, KEGG ID=C10100, METLIN ID=68131 ] 76472-87-2 Kuwanone H - 760.2912 6.944 59.19 C10100 (759.2839, 2487.02)(760.2856, 1144.39) FindByMolecularFeature C45 H44 O11 1
L-2-Aminoadipate adenylate L-2-Aminoadipate adenylate [ C16 H23 N6 O10 P, overall=56.82, db=56.82, KEGG ID=C05560, METLIN ID=58598, HMP ID=HMDB06941 ] L-2-Aminoadipate adenylate - 536.124 5.601 56.82 C05560 (535.1168, 4602.09)(536.1196, 1397.33) FindByMolecularFeature C16 H23 N6 O10 P 1 HMDB06941
l-2-hydroxy-decanoic acid +5.096 l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=47.46, db=47.46, METLIN ID=35599 ] l-2-hydroxy-decanoic acid +5.096 + 188.1428 5.096 47.46 (211.1333, 2698.12)(189.1487, 3191.11) FindByMolecularFeature C10 H20 O3 1
l-2-hydroxy-decanoic acid -8.111 l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=58.90, db=58.90, METLIN ID=35599 ] l-2-hydroxy-decanoic acid -8.111 - 188.141 8.111 58.9 (187.1337, 2954.52)(188.1377, 1117.98) FindByMolecularFeature C10 H20 O3 1
L-2-Methyltryptophan L-2-Methyltryptophan [ C12 H14 N2 O2, overall=40.14, db=40.14, CAS ID=33468-32-5, KEGG ID=C16831, METLIN ID=71373 ] 33468-32-5 L-2-Methyltryptophan + 240.0846 2.414 40.14 C16831 (241.0919, 3739.63)(242.0995, 1187.6) FindByMolecularFeature C12 H14 N2 O2 1
L-365260 L-365260 [ C24 H22 N4 O2, overall=78.58, db=78.58, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 - 398.1754 6.665 78.58 C15026 (397.1681, 4889.26)(398.1709, 1478.74) FindByMolecularFeature C24 H22 N4 O2 1
Lacidipine +10.554 Lacidipine [ C26 H33 N O6, overall=70.58, db=70.58, CAS ID=103890-78-4, METLIN ID=915 ] 103890-78-4 Lacidipine +10.554 + 472.2567 10.554 70.58 (473.264, 3600.51)(474.2717, 1134.12) FindByMolecularFeature C26 H33 N O6 1
Lacidipine +6.058 Lacidipine [ C26 H33 N O6, overall=80.81, db=80.81, CAS ID=103890-78-4, METLIN ID=915 ] 103890-78-4 Lacidipine +6.058 + 472.2573 6.058 80.81 (473.2646, 6422.25)(474.268, 1738.81) FindByMolecularFeature C26 H33 N O6 1
Lacidipine +6.122 Lacidipine [ C26 H33 N O6, overall=63.38, db=63.38, CAS ID=103890-78-4, METLIN ID=915 ] 103890-78-4 Lacidipine +6.122 + 472.257 6.122 63.38 (473.2642, 2939.43)(474.2696, 1229.1) FindByMolecularFeature C26 H33 N O6 1
Lacidipine +6.424 Lacidipine [ C26 H33 N O6, overall=99.10, db=99.10, CAS ID=103890-78-4, METLIN ID=915 ] 103890-78-4 Lacidipine +6.424 + 472.2576 6.424 99.1 (473.2649, 27333.98)(474.2683, 7994.24)(475.2706, 1845.62) FindByMolecularFeature C26 H33 N O6 1
Lactaroviolin +1.395 Lactaroviolin [ C15 H14 O, overall=56.41, db=56.41, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ] 85-33-6 Lactaroviolin +1.395 + 232.0866 1.395 56.41 C09696 (233.0938, 4417.61)(234.0984, 1907.9) FindByMolecularFeature C15 H14 O 1
L-Adrenaline L-Adrenaline [ C9 H13 N O3, overall=76.88, db=76.88, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline + 183.0901 3.709 76.88 C00788 (184.0974, 15755.56)(185.0929, 1320.86) FindByMolecularFeature C9 H13 N O3 1
L-Adrenaline +1.394 L-Adrenaline [ C9 H13 N O3, overall=40.89, db=40.89, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +1.394 + 161.1078 1.394 40.89 C00788 (184.098, 5200.42)(162.1125, 2285.35) FindByMolecularFeature C9 H13 N O3 1
L-Adrenaline +1.395 L-Adrenaline [ C9 H13 N O3, overall=32.36, db=32.36, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +1.395 + 166.0647 1.395 32.36 C00788 (184.0987, 10421.26)(350.1616, 2207.43) FindByMolecularFeature C9 H13 N O3 1
L-Adrenaline +5.202 L-Adrenaline [ C9 H13 N O3, overall=44.55, db=44.55, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +5.202 + 183.0904 5.202 44.55 C00788 (206.0807, 2591.18)(184.0976, 23663.14) FindByMolecularFeature C9 H13 N O3 1
L-Adrenaline +5.244 L-Adrenaline [ C9 H13 N O3, overall=43.75, db=43.75, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +5.244 + 183.0904 5.244 43.75 C00788 (206.0798, 2215.81)(184.0977, 21166.86) FindByMolecularFeature C9 H13 N O3 1
L-Alanine, N-propyl- -2.274 L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.69, db=87.69, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- -2.274 - 131.0945 2.274 87.69 (130.0872, 20737.68)(131.0904, 1360.94) FindByMolecularFeature C6 H13 N O2 1
L-Alaninol L-Alaninol [ C3 H9 N O, overall=18.33, db=18.33, CAS ID=2749-11-3, METLIN ID=44681 ] 11/3/2749 L-Alaninol + 75.0702 1.016 18.33 (98.06, 5012.95)(76.0757, 3240.48) FindByMolecularFeature C3 H9 N O 1
L-Alaninol +3.328 L-Alaninol [ C3 H9 N O, overall=26.30, db=26.30, CAS ID=2749-11-3, METLIN ID=44681 ] 11/3/2749 L-Alaninol +3.328 + 80.026 3.328 26.3 (98.0595, 2358.32)(178.0868, 1510.08) FindByMolecularFeature C3 H9 N O 1
L-alpha-Acetyl-N,N-dinormethadol L-alpha-Acetyl-N,N-dinormethadol [ C21 H27 N O2, overall=66.03, db=66.03, CAS ID=54276-34-5, KEGG ID=C16662, METLIN ID=71284 ] 54276-34-5 L-alpha-Acetyl-N,N-dinormethadol + 347.1841 3.438 66.03 C16662 (348.1913, 16187.88)(349.1941, 4605.57) FindByMolecularFeature C21 H27 N O2 1
L-alpha-glutamyl-L-hydroxyproline L-alpha-glutamyl-L-hydroxyproline [ C10 H16 N2 O6, overall=43.37, db=43.37, METLIN ID=62010, HMP ID=HMDB11161 ] L-alpha-glutamyl-L-hydroxyproline + 282.081 3.373 43.37 (283.089, 2705.51)(565.1671, 1796.2) FindByMolecularFeature C10 H16 N2 O6 1 HMDB11161
Lanceotoxin A Lanceotoxin A [ C32 H44 O12, overall=63.55, db=63.55, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A + 620.2851 8.828 63.55 C08872 (621.2924, 7064.93)(622.2962, 2922.3) FindByMolecularFeature C32 H44 O12 1
Lanceotoxin A +8.993 Lanceotoxin A [ C32 H44 O12, overall=68.99, db=68.99, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A +8.993 + 620.2847 8.993 68.99 C08872 (621.292, 5667.32)(622.2944, 2183.74) FindByMolecularFeature C32 H44 O12 1
Lanceotoxin A -8.815 Lanceotoxin A [ C32 H44 O12, overall=90.93, db=90.93, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A -8.815 - 620.2828 8.815 90.93 C08872 (619.2755, 5294.22)(620.2783, 1995.7)(621.2825, 817.06) FindByMolecularFeature C32 H44 O12 1
Lanceotoxin A -8.984 Lanceotoxin A [ C32 H44 O12, overall=66.38, db=66.38, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A -8.984 - 620.2831 8.984 66.38 C08872 (619.2758, 3905.31)(620.2782, 1705.6) FindByMolecularFeature C32 H44 O12 1
Lanceotoxin B Lanceotoxin B [ C32 H44 O11, overall=57.70, db=57.70, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B + 604.2913 7.38 57.7 C08873 (605.2986, 2979.78)(606.3002, 1279.74) FindByMolecularFeature C32 H44 O11 1
Lanceotoxin B +6.865 Lanceotoxin B [ C32 H44 O11, overall=61.79, db=61.79, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B +6.865 + 604.2891 6.865 61.79 C08873 (605.2964, 3409.13)(606.2989, 1747.4) FindByMolecularFeature C32 H44 O11 1
Lanceotoxin B +7.138 Lanceotoxin B [ C32 H44 O11, overall=65.73, db=65.73, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B +7.138 + 604.2901 7.138 65.73 C08873 (605.2974, 5377.96)(606.3015, 2087.98) FindByMolecularFeature C32 H44 O11 1
Lanceotoxin B -6.664 Lanceotoxin B [ C32 H44 O11, overall=61.12, db=61.12, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B -6.664 - 650.2943 6.664 61.12 C08873 (649.287, 2298.09)(650.2889, 885.13)(651.2988, 970.91) FindByMolecularFeature C32 H44 O11 1
Lanceotoxin B -6.734 Lanceotoxin B [ C32 H44 O11, overall=61.74, db=61.74, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B -6.734 - 650.2937 6.734 61.74 C08873 (649.2864, 2126.47)(650.2879, 1013.29) FindByMolecularFeature C32 H44 O11 1
L-Arginine phosphate -3.426 L-Arginine phosphate [ C6 H15 N4 O5 P, overall=45.83, db=45.83, CAS ID=1189-11-3, KEGG ID=C05945, METLIN ID=63475 ] 1189-11-3 L-Arginine phosphate -3.426 - 254.0793 3.426 45.83 C05945 (253.0714, 2652.96)(299.0812, 618.23) FindByMolecularFeature C6 H15 N4 O5 P 1
Laserpitin Laserpitin [ C25 H38 O7, overall=71.13, db=71.13, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ] 12/1/7067 Laserpitin + 472.2419 6.168 71.13 C09697 (473.2492, 5319.33)(474.2577, 1496.78) FindByMolecularFeature C25 H38 O7 1
Laserpitin +5.646 Laserpitin [ C25 H38 O7, overall=56.93, db=56.93, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ] 12/1/7067 Laserpitin +5.646 + 450.2611 5.646 56.93 C09697 (451.2684, 3800.3)(452.2753, 1642.33) FindByMolecularFeature C25 H38 O7 1
Laserpitin +6.225 Laserpitin [ C25 H38 O7, overall=58.27, db=58.27, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ] 12/1/7067 Laserpitin +6.225 + 450.2614 6.225 58.27 C09697 (451.2687, 2912.41)(452.2734, 1686.27) FindByMolecularFeature C25 H38 O7 1
Laserpitin +6.633 Laserpitin [ C25 H38 O7, overall=54.55, db=54.55, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ] 12/1/7067 Laserpitin +6.633 + 450.2618 6.633 54.55 C09697 (451.269, 6435.07)(452.2776, 2513.14) FindByMolecularFeature C25 H38 O7 1
Laserpitin +6.972 Laserpitin [ C25 H38 O7, overall=74.17, db=74.17, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ] 12/1/7067 Laserpitin +6.972 + 472.2442 6.972 74.17 C09697 (473.2514, 6357.71)(474.253, 2055.31) FindByMolecularFeature C25 H38 O7 1
L-Asp(4-L-Arg) L-Asp(4-L-Arg) [ C10 H19 N5 O5, overall=47.03, db=47.03, KEGG ID=C19843, METLIN ID=73391 ] L-Asp(4-L-Arg) + 289.1401 0.93 47.03 C19843 (312.1308, 2852.45)(290.1463, 3658.86) FindByMolecularFeature C10 H19 N5 O5 1
L-Asp(4-L-Arg) +3.621 L-Asp(4-L-Arg) [ C10 H19 N5 O5, overall=55.55, db=55.55, KEGG ID=C19843, METLIN ID=73391 ] L-Asp(4-L-Arg) +3.621 + 289.1418 3.621 55.55 C19843 (290.1491, 5769.85)(291.142, 2424.2)(292.1534, 5276.88) FindByMolecularFeature C10 H19 N5 O5 1
L-Asparagine L-Asparagine [ C4 H8 N2 O3, overall=47.10, db=47.10, CAS ID=70-47-3, KEGG ID=C00152, METLIN ID=14, HMP ID=HMDB00168 ] 70-47-3 L-Asparagine + 172.047 0.915 47.1 C00152 (155.043, 5684.55)(173.0556, 2149.09) FindByMolecularFeature C4 H8 N2 O3 1 HMDB00168
Latrunculin B Latrunculin B [ C20 H29 N O5 S, overall=79.02, db=79.02, CAS ID=76343-94-7, KEGG ID=C19904, METLIN ID=45288 ] 76343-94-7 Latrunculin B - 441.1832 1.393 79.02 C19904 (440.1759, 11117.15)(441.1781, 2465.76)(442.1876, 1186.69) FindByMolecularFeature C20 H29 N O5 S 1
Laurencione diacetate Laurencione diacetate [ C9 H12 O5, overall=82.21, db=82.21, METLIN ID=65391 ] Laurencione diacetate - 246.0736 1.031 82.21 (245.0663, 10217.08)(246.0702, 1482.74) FindByMolecularFeature C9 H12 O5 1
Laurencione diacetate +1.413 Laurencione diacetate [ C9 H12 O5, overall=59.36, db=59.36, METLIN ID=65391 ] Laurencione diacetate +1.413 + 200.068 1.413 59.36 (201.0753, 6930.4)(202.078, 1803.0) FindByMolecularFeature C9 H12 O5 1
Laurencione diacetate +3.838 Laurencione diacetate [ C9 H12 O5, overall=47.18, db=47.18, METLIN ID=65391 ] Laurencione diacetate +3.838 + 200.0694 3.838 47.18 (201.078, 2165.08)(218.1026, 3858.04) FindByMolecularFeature C9 H12 O5 1
Lauroylcarnitine +12.151 Lauroylcarnitine [ C19 H38 N O4, overall=46.39, db=46.39, CAS ID=25518-54-1, METLIN ID=34490, HMP ID=HMDB02250 ] 25518-54-1 Lauroylcarnitine +12.151 + 326.2463 12.151 46.39 (349.2364, 2002.23)(344.2789, 2392.79) FindByMolecularFeature C19 H38 N O4 1 HMDB02250
Laxiflorin Laxiflorin [ C23 H26 O7, overall=46.91, db=46.91, Lipid ID=LMPK12140443, METLIN ID=52925 ] Laxiflorin + 432.1793 1.394 46.91 (415.1746, 1828.98)(433.1886, 1325.69) FindByMolecularFeature C23 H26 O7 1 LMPK12140443
L-Dopa +2.001 L-Dopa [ C9 H11 N O4, overall=45.47, db=45.47, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ] 59-92-7 L-Dopa +2.001 + 214.0971 2.001 45.47 C00355 (237.0875, 1766.97)(215.1033, 2789.78)(232.1323, 1229.72) FindByMolecularFeature C9 H11 N O4 1 HMDB00181
Lecanoric acid Lecanoric acid [ C16 H14 O7, overall=45.81, db=45.81, Lipid ID=LMPK13080001, CAS ID=480-56-8, KEGG ID=C02868, METLIN ID=41021 ] 480-56-8 Lecanoric acid - 382.0903 0.945 45.81 C02868 (381.0825, 1738.33)(363.0729, 2259.81) FindByMolecularFeature C16 H14 O7 1 LMPK13080001
Lentiginosine Lentiginosine [ C8 H15 N O2, overall=61.21, db=61.21, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine + 157.1105 1.204 61.21 C10155 (158.1178, 10983.75)(159.1178, 2060.66) FindByMolecularFeature C8 H15 N O2 1
Lentiginosine +0.974 Lentiginosine [ C8 H15 N O2, overall=37.54, db=37.54, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +0.974 + 87.0679 0.974 37.54 C10155 (88.0755, 1774.84)(175.1427, 2917.29) FindByMolecularFeature C8 H15 N O2 1
Lentiginosine +5.01 Lentiginosine [ C8 H15 N O2, overall=41.16, db=41.16, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +5.01 + 157.1113 5.01 41.16 C10155 (180.1006, 8801.85)(315.2284, 1937.82) FindByMolecularFeature C8 H15 N O2 1
Leontiformine Leontiformine [ C15 H26 N2 O, overall=75.68, db=75.68, CAS ID=29073-26-5, KEGG ID=C10771, METLIN ID=68566 ] 29073-26-5 Leontiformine + 272.1849 3.89 75.68 C10771 (273.1922, 7661.76)(274.2019, 1457.78) FindByMolecularFeature C15 H26 N2 O 1
Leonuridine Leonuridine [ C15 H24 O9, overall=46.38, db=46.38, CAS ID=50906-66-6, KEGG ID=C17011, METLIN ID=71500 ] 50906-66-6 Leonuridine + 365.1704 1.619 46.38 C17011 (348.1679, 2143.49)(366.1765, 2555.44) FindByMolecularFeature C15 H24 O9 1
Leonuridine +1.399 Leonuridine [ C15 H24 O9, overall=75.11, db=75.11, CAS ID=50906-66-6, KEGG ID=C17011, METLIN ID=71500 ] 50906-66-6 Leonuridine +1.399 + 383.1789 1.399 75.11 C17011 (366.1758, 11921.04)(367.1779, 2676.72)(368.1769, 1467.43)(384.1836, 1708.59) FindByMolecularFeature C15 H24 O9 1
Leonurine Leonurine [ C14 H21 N3 O5, overall=72.70, db=72.70, CAS ID=24697-74-3, KEGG ID=C16985, METLIN ID=71482 ] 24697-74-3 Leonurine + 311.1488 3.156 72.7 C16985 (334.1413, 1386.35)(312.1558, 8488.21)(313.1553, 1808.81) FindByMolecularFeature C14 H21 N3 O5 1
Lepidissipyrone Lepidissipyrone [ C24 H22 O7, overall=50.45, db=50.45, Lipid ID=LMPK12140212, METLIN ID=52701 ] Lepidissipyrone - 422.1388 1.375 50.45 (421.1316, 2463.04)(422.131, 1204.81) FindByMolecularFeature C24 H22 O7 1 LMPK12140212
Lespedezaflavanone G Lespedezaflavanone G [ C27 H32 O5, overall=67.14, db=67.14, Lipid ID=LMPK12140345, METLIN ID=52829 ] Lespedezaflavanone G + 458.2061 5.635 67.14 (459.2134, 3219.81)(460.2156, 1236.71) FindByMolecularFeature C27 H32 O5 1 LMPK12140345
Letrozole Letrozole [ C17 H11 N5, overall=75.56, db=75.56, KEGG ID=C08163, METLIN ID=43225 ] Letrozole - 331.1053 5.631 75.56 C08163 (330.0981, 3037.27)(331.1096, 579.84) FindByMolecularFeature C17 H11 N5 1
Letrozole +4.735 Letrozole [ C17 H11 N5, overall=59.40, db=59.40, KEGG ID=C08163, METLIN ID=43225 ] Letrozole +4.735 + 302.1287 4.735 59.4 C08163 (303.1359, 4161.61)(304.1389, 1716.47) FindByMolecularFeature C17 H11 N5 1
Leu Ala Glu Leu Ala Glu [ C14 H25 N3 O6, overall=47.59, db=47.59, METLIN ID=20756 ] Leu Ala Glu + 331.1748 3.494 47.59 (354.1671, 1333.55)(332.1817, 5870.53) FindByMolecularFeature C14 H25 N3 O6 1
Leu Ala Glu +3.618 Leu Ala Glu [ C14 H25 N3 O6, overall=56.39, db=56.39, METLIN ID=20756 ] Leu Ala Glu +3.618 + 331.1756 3.618 56.39 (354.1667, 1682.7)(332.1824, 7789.33)(333.1826, 2585.94) FindByMolecularFeature C14 H25 N3 O6 1
Leu Ala Glu +3.837 Leu Ala Glu [ C14 H25 N3 O6, overall=46.86, db=46.86, METLIN ID=20756 ] Leu Ala Glu +3.837 + 331.1754 3.837 46.86 (354.1656, 2037.22)(332.1821, 4504.46) FindByMolecularFeature C14 H25 N3 O6 1
Leu Ala Glu +4.138 Leu Ala Glu [ C14 H25 N3 O6, overall=59.29, db=59.29, METLIN ID=20756 ] Leu Ala Glu +4.138 + 331.1755 4.138 59.29 (332.1828, 4427.71)(333.1826, 1274.05) FindByMolecularFeature C14 H25 N3 O6 1
Leu Ala His Leu Ala His [ C15 H25 N5 O4, overall=48.03, db=48.03, METLIN ID=16975 ] Leu Ala His + 339.1891 3.223 48.03 (340.1964, 8030.01)(341.1928, 637.57) FindByMolecularFeature C15 H25 N5 O4 1
Leu Ala His +1.392 Leu Ala His [ C15 H25 N5 O4, overall=73.17, db=73.17, METLIN ID=16975 ] Leu Ala His +1.392 + 339.19 1.392 73.17 (362.1788, 2512.01)(357.2239, 8736.18)(358.2233, 1850.09) FindByMolecularFeature C15 H25 N5 O4 1
Leu Ala His +5.233 Leu Ala His [ C15 H25 N5 O4, overall=69.97, db=69.97, METLIN ID=16975 ] Leu Ala His +5.233 + 361.1708 5.233 69.97 (362.1781, 48255.81)(363.1816, 5964.7) FindByMolecularFeature C15 H25 N5 O4 1
Leu Arg Glu Leu Arg Glu [ C17 H32 N6 O6, overall=47.23, db=47.23, METLIN ID=20727 ] Leu Arg Glu + 208.1204 3.07 47.23 (209.1297, 2832.66)(417.246, 4104.14) FindByMolecularFeature C17 H32 N6 O6 1
Leu Asp Leu Asp [ C10 H18 N2 O5, overall=85.00, db=85.00, METLIN ID=23753 ] Leu Asp + 246.122 2.486 85 (229.1182, 5478.93)(247.1295, 12538.77)(248.1325, 1353.99) FindByMolecularFeature C10 H18 N2 O5 1
Leu Asp +1.625 Leu Asp [ C10 H18 N2 O5, overall=61.51, db=61.51, METLIN ID=23753 ] Leu Asp +1.625 + 224.1399 1.625 61.51 (247.1308, 5425.73)(248.1344, 2039.74)(249.1295, 3001.26)(225.145, 5139.85) FindByMolecularFeature C10 H18 N2 O5 1
Leu Asp +3.69 Leu Asp [ C10 H18 N2 O5, overall=72.76, db=72.76, METLIN ID=23753 ] Leu Asp +3.69 + 246.1211 3.69 72.76 (247.1284, 11381.15)(248.1331, 2115.28) FindByMolecularFeature C10 H18 N2 O5 1
Leu Asp +4.342 Leu Asp [ C10 H18 N2 O5, overall=50.57, db=50.57, METLIN ID=23753 ] Leu Asp +4.342 + 263.1492 4.342 50.57 (264.1565, 2869.9)(265.1553, 1227.85) FindByMolecularFeature C10 H18 N2 O5 1
Leu Asp Ala Leu Asp Ala [ C13 H23 N3 O6, overall=47.39, db=47.39, METLIN ID=16914 ] Leu Asp Ala + 317.1583 0.939 47.39 (340.1461, 1133.59)(318.1657, 10256.04) FindByMolecularFeature C13 H23 N3 O6 1
Leu Glu Leu Leu Glu Leu [ C17 H31 N3 O6, overall=64.10, db=64.10, METLIN ID=16629 ] Leu Glu Leu + 373.2208 5.407 64.1 (374.2281, 6428.23)(375.2296, 2016.52) FindByMolecularFeature C17 H31 N3 O6 1
Leu Glu Thr Leu Glu Thr [ C15 H27 N3 O7, overall=48.57, db=48.57, METLIN ID=17851 ] Leu Glu Thr + 361.1871 4.649 48.57 (362.1944, 3189.76)(363.1969, 1951.8) FindByMolecularFeature C15 H27 N3 O7 1
Leu Gly Leu Gly [ C8 H16 N2 O3, overall=49.24, db=49.24, METLIN ID=24012 ] Leu Gly + 210.1009 1.033 49.24 (211.1082, 7605.19)(212.1024, 3033.26)(421.2079, 2208.85) FindByMolecularFeature C8 H16 N2 O3 1
Leu His Thr Leu His Thr [ C16 H27 N5 O5, overall=73.86, db=73.86, METLIN ID=23028 ] Leu His Thr + 391.1818 5.554 73.86 (392.189, 11340.83)(393.1935, 2773.9) FindByMolecularFeature C16 H27 N5 O5 1
Leu Ile Asp Leu Ile Asp [ C16 H29 N3 O6, overall=41.50, db=41.50, METLIN ID=18194 ] Leu Ile Asp + 359.2068 3.713 41.5 (382.1954, 2319.15)(360.2144, 5525.39) FindByMolecularFeature C16 H29 N3 O6 1
Leu Ile Asp +3.936 Leu Ile Asp [ C16 H29 N3 O6, overall=46.52, db=46.52, METLIN ID=18194 ] Leu Ile Asp +3.936 + 359.205 3.936 46.52 (382.1936, 1539.53)(360.2123, 4709.13) FindByMolecularFeature C16 H29 N3 O6 1
Leu Ile Asp +4.666 Leu Ile Asp [ C16 H29 N3 O6, overall=51.81, db=51.81, METLIN ID=18194 ] Leu Ile Asp +4.666 + 359.207 4.666 51.81 (360.2143, 4257.05)(361.2131, 1759.03) FindByMolecularFeature C16 H29 N3 O6 1
Leu Ile Asp +4.758 Leu Ile Asp [ C16 H29 N3 O6, overall=77.09, db=77.09, METLIN ID=18194 ] Leu Ile Asp +4.758 + 359.2056 4.758 77.09 (382.1972, 1514.25)(360.2127, 8513.66)(361.2142, 1993.76) FindByMolecularFeature C16 H29 N3 O6 1
Leu Ile Asp -4.741 Leu Ile Asp [ C16 H29 N3 O6, overall=79.00, db=79.00, METLIN ID=18194 ] Leu Ile Asp -4.741 - 359.2041 4.741 79 (358.1969, 5518.16)(359.1999, 948.56) FindByMolecularFeature C16 H29 N3 O6 1
Leu Lys Leu Leu Lys Leu [ C18 H36 N4 O4, overall=82.94, db=82.94, METLIN ID=17642 ] Leu Lys Leu + 372.2731 3.453 82.94 (373.2803, 11798.78)(374.2839, 2731.21) FindByMolecularFeature C18 H36 N4 O4 1
Leu Lys Leu +3.628 Leu Lys Leu [ C18 H36 N4 O4, overall=84.55, db=84.55, METLIN ID=17642 ] Leu Lys Leu +3.628 + 372.2739 3.628 84.55 (373.2811, 22270.09)(374.2843, 4983.16) FindByMolecularFeature C18 H36 N4 O4 1
Leu Phe Arg Leu Phe Arg [ C21 H34 N6 O4, overall=71.66, db=71.66, METLIN ID=21273 ] Leu Phe Arg - 480.27 6.642 71.66 (479.2627, 8045.53)(480.2666, 2749.6) FindByMolecularFeature C21 H34 N6 O4 1
Leu Phe Arg -6.807 Leu Phe Arg [ C21 H34 N6 O4, overall=95.07, db=95.07, METLIN ID=21273 ] Leu Phe Arg -6.807 - 480.2709 6.807 95.07 (959.536, 8816.54)(960.5399, 5121.41)(961.5425, 1785.69)(479.2636, 160940.52)(480.2666, 46843.49)(481.2694, 9055.04)(482.2713, 1266.44) FindByMolecularFeature C21 H34 N6 O4 1
Leu Phe Arg -7.286 Leu Phe Arg [ C21 H34 N6 O4, overall=94.90, db=94.90, METLIN ID=21273 ] Leu Phe Arg -7.286 - 480.2709 7.286 94.9 (959.5362, 4907.19)(960.5405, 3046.71)(961.5419, 1321.55)(479.2636, 117209.64)(480.2667, 33937.25)(481.2696, 6694.11)(482.272, 988.87) FindByMolecularFeature C21 H34 N6 O4 1
Leu Pro Phe Leu Pro Phe [ C20 H29 N3 O4, overall=65.21, db=65.21, METLIN ID=20555 ] Leu Pro Phe + 375.2155 4.966 65.21 (376.2228, 3425.38)(377.2257, 1281.56) FindByMolecularFeature C20 H29 N3 O4 1
Leu Ser Gln Leu Ser Gln [ C14 H26 N4 O6, overall=46.89, db=46.89, METLIN ID=17652 ] Leu Ser Gln + 346.1855 3.664 46.89 (369.1738, 1270.99)(347.193, 2558.38) FindByMolecularFeature C14 H26 N4 O6 1
Leu Thr Ala Leu Thr Ala [ C13 H25 N3 O5, overall=79.34, db=79.34, METLIN ID=21113 ] Leu Thr Ala - 303.1783 3.564 79.34 (302.171, 5653.09)(303.1751, 1033.72) FindByMolecularFeature C13 H25 N3 O5 1
Leu Thr Ala -3.71 Leu Thr Ala [ C13 H25 N3 O5, overall=84.22, db=84.22, METLIN ID=21113 ] Leu Thr Ala -3.71 - 303.1787 3.71 84.22 (302.1715, 6691.2)(303.1751, 926.92) FindByMolecularFeature C13 H25 N3 O5 1
Leu Thr Pro Leu Thr Pro [ C15 H27 N3 O5, overall=52.76, db=52.76, METLIN ID=22472 ] Leu Thr Pro + 329.1951 4.496 52.76 (330.2024, 4012.08)(331.2014, 1318.69) FindByMolecularFeature C15 H27 N3 O5 1
Leu Thr Thr Leu Thr Thr [ C14 H27 N3 O6, overall=38.19, db=38.19, METLIN ID=20061 ] Leu Thr Thr + 333.1885 3.527 38.19 (334.1958, 5574.2)(335.1916, 1524.13) FindByMolecularFeature C14 H27 N3 O6 1
Leu Thr Thr +3.661 Leu Thr Thr [ C14 H27 N3 O6, overall=46.94, db=46.94, METLIN ID=20061 ] Leu Thr Thr +3.661 + 333.1897 3.661 46.94 (356.1796, 1971.9)(334.1968, 4760.96) FindByMolecularFeature C14 H27 N3 O6 1
Leu Thr Thr -3.521 Leu Thr Thr [ C14 H27 N3 O6, overall=64.28, db=64.28, METLIN ID=20061 ] Leu Thr Thr -3.521 - 333.1889 3.521 64.28 (332.1816, 2670.43)(333.1835, 701.32) FindByMolecularFeature C14 H27 N3 O6 1
Leu Thr Trp Leu Thr Trp [ C21 H30 N4 O5, overall=72.86, db=72.86, METLIN ID=23609 ] Leu Thr Trp + 440.2018 7.806 72.86 (441.209, 4223.18)(442.2167, 1047.43) FindByMolecularFeature C21 H30 N4 O5 1
Leu Val Gly +4.696 Leu Val Gly [ C13 H25 N3 O4, overall=78.94, db=78.94, METLIN ID=18078 ] Leu Val Gly +4.696 + 287.1848 4.696 78.94 (310.1739, 1769.51)(288.1922, 5156.59)(289.1946, 1080.09) FindByMolecularFeature C13 H25 N3 O4 1
Leu Val Gly +4.781 Leu Val Gly [ C13 H25 N3 O4, overall=47.57, db=47.57, METLIN ID=18078 ] Leu Val Gly +4.781 + 287.1847 4.781 47.57 (310.1746, 1281.82)(288.1919, 3778.06) FindByMolecularFeature C13 H25 N3 O4 1
Leu Val Gly -3.652 Leu Val Gly [ C13 H25 N3 O4, overall=39.98, db=39.98, METLIN ID=18078 ] Leu Val Gly -3.652 - 287.183 3.652 39.98 (286.1758, 1307.52)(332.1812, 3695.89) FindByMolecularFeature C13 H25 N3 O4 1
Leu Val His Leu Val His [ C17 H29 N5 O4, overall=75.07, db=75.07, METLIN ID=21765 ] Leu Val His + 367.2219 3.287 75.07 (368.2291, 8652.38)(369.2297, 2187.83) FindByMolecularFeature C17 H29 N5 O4 1
Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] [ C49 H40 O29, overall=63.50, db=63.50, Lipid ID=LMPK12020208, METLIN ID=47424 ] Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] - 1152.1908 0.893 63.5 (1151.1835, 1950.79)(1152.1837, 2353.93)(1153.1895, 1733.94) FindByMolecularFeature C49 H40 O29 1 LMPK12020208
Leucomethylene blue (Reduced Methylene Blue) Leucomethylene blue (Reduced Methylene Blue) [ C16 H19 N3 S, overall=55.45, db=55.45, CAS ID=613-11-6, KEGG ID=C05721, METLIN ID=1223 ] 613-11-6 Leucomethylene blue (Reduced Methylene Blue) + 302.1533 5.334 55.45 C05721 (303.1606, 5860.73)(304.1709, 1286.03) FindByMolecularFeature C16 H19 N3 S 1
Leucomethylene blue (Reduced Methylene Blue) +5.768 Leucomethylene blue (Reduced Methylene Blue) [ C16 H19 N3 S, overall=64.30, db=64.30, CAS ID=613-11-6, KEGG ID=C05721, METLIN ID=1223 ] 613-11-6 Leucomethylene blue (Reduced Methylene Blue) +5.768 + 302.1546 5.768 64.3 C05721 (303.1618, 33324.16)(304.1664, 6062.98) FindByMolecularFeature C16 H19 N3 S 1
Leucomycin A3 Leucomycin A3 [ C42 H69 N O15, overall=21.91, db=21.91, CAS ID=16846-24-5, KEGG ID=C12662, METLIN ID=69466 ] 16846-24-5 Leucomycin A3 - 413.7287 0.886 21.91 C12662 (826.4536, 2797.4)(412.7194, 2511.35) FindByMolecularFeature C42 H69 N O15 1
Leucomycin A5 Leucomycin A5 [ C39 H65 N O14, overall=32.80, db=32.80, CAS ID=18361-45-0, KEGG ID=C14058, METLIN ID=69772 ] 18361-45-0 Leucomycin A5 - 771.4349 0.891 32.8 C14058 (770.4246, 2512.09)(830.4505, 5087.95) FindByMolecularFeature C39 H65 N O14 1
Leucomycin A7 Leucomycin A7 [ C38 H63 N O14, overall=57.94, db=57.94, CAS ID=18361-47-2, KEGG ID=C14060, METLIN ID=69774 ] 18361-47-2 Leucomycin A7 - 803.4354 0.889 57.94 C14060 (802.4282, 7668.65)(803.429, 5484.6)(804.4277, 7297.35) FindByMolecularFeature C38 H63 N O14 1
Leucyl-leucine -4.849 Leucyl-leucine [ C12 H24 N2 O3, overall=85.23, db=85.23, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine -4.849 - 244.1783 4.849 85.23 C11332 (243.171, 14102.27)(244.1746, 2226.0) FindByMolecularFeature C12 H24 N2 O3 1
Leukotriene D4 methyl ester Leukotriene D4 methyl ester [ C26 H42 N2 O6 S, overall=59.76, db=59.76, METLIN ID=45049 ] Leukotriene D4 methyl ester - 570.2985 4.408 59.76 (569.2913, 2106.75)(570.2957, 819.73) FindByMolecularFeature C26 H42 N2 O6 S 1
Leukotriene E3 -6.533 Leukotriene E3 [ C23 H39 N O5 S, overall=57.66, db=57.66, CAS ID=79494-05-6, METLIN ID=58122, HMP ID=HMDB02355 ] 79494-05-6 Leukotriene E3 -6.533 - 501.274 6.533 57.66 (500.2667, 2890.6)(501.2715, 1044.4) FindByMolecularFeature C23 H39 N O5 S 1 HMDB02355
Leukotriene E4 methyl ester Leukotriene E4 methyl ester [ C24 H39 N O5 S, overall=73.40, db=73.40, METLIN ID=45050 ] Leukotriene E4 methyl ester + 470.2781 7.497 73.4 (471.2854, 34650.83)(472.288, 10206.88)(473.2918, 2094.3) FindByMolecularFeature C24 H39 N O5 S 1
Leukotriene E4 methyl ester +7.804 Leukotriene E4 methyl ester [ C24 H39 N O5 S, overall=76.33, db=76.33, METLIN ID=45050 ] Leukotriene E4 methyl ester +7.804 + 470.2785 7.804 76.33 (471.2857, 21467.06)(472.2888, 6729.32)(473.2904, 1310.33) FindByMolecularFeature C24 H39 N O5 S 1
Leukotriene F4 -9.102 Leukotriene F4 [ C28 H44 N2 O8 S, overall=66.66, db=66.66, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 -9.102 - 628.3013 9.102 66.66 C06462 (627.294, 6394.15)(628.2975, 2096.53)(629.2961, 3671.52) FindByMolecularFeature C28 H44 N2 O8 S 1 HMDB06465 LMFA03020009
Leukotriene F4 -9.199 Leukotriene F4 [ C28 H44 N2 O8 S, overall=67.60, db=67.60, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 -9.199 - 628.3012 9.199 67.6 C06462 (627.2939, 19460.6)(628.2973, 7947.65)(629.2971, 12514.25) FindByMolecularFeature C28 H44 N2 O8 S 1 HMDB06465 LMFA03020009
Leuprolide Leuprolide [ C59 H84 N16 O12, overall=52.25, db=52.25, CAS ID=74381-53-6, KEGG ID=C08189, METLIN ID=571 ] 74381-53-6 Leuprolide - 1208.6514 6.938 52.25 C08189 (1207.6421, 3075.14)(1208.6442, 2513.71)(1253.6566, 936.13)(1254.654, 677.24) FindByMolecularFeature C59 H84 N16 O12 1
Leuprolide -9.186 Leuprolide [ C59 H84 N16 O12, overall=60.13, db=60.13, CAS ID=74381-53-6, KEGG ID=C08189, METLIN ID=571 ] 74381-53-6 Leuprolide -9.186 - 1208.6447 9.186 60.13 C08189 (1207.6375, 1973.2)(1208.6416, 1071.15) FindByMolecularFeature C59 H84 N16 O12 1
Levetiracetam +1.071 Levetiracetam [ C8 H14 N2 O2, overall=47.47, db=47.47, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ] 102767-28-2 Levetiracetam +1.071 + 170.1054 1.071 47.47 C07841 (188.1387, 2413.5)(341.2185, 5719.5) FindByMolecularFeature C8 H14 N2 O2 1
Levetiracetam +3.52 Levetiracetam [ C8 H14 N2 O2, overall=47.62, db=47.62, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ] 102767-28-2 Levetiracetam +3.52 + 170.1056 3.52 47.62 C07841 (171.1128, 5110.99)(188.1396, 4042.72) FindByMolecularFeature C8 H14 N2 O2 1
Levoamine (Chloramphenicol D base) -3.223 Levoamine (Chloramphenicol D base) [ C9 H12 N2 O4, overall=47.56, db=47.56, CAS ID=716-61-0, METLIN ID=639 ] 716-61-0 Levoamine (Chloramphenicol D base) -3.223 - 212.0791 3.223 47.56 (211.0692, 1110.68)(257.0778, 2735.02) FindByMolecularFeature C9 H12 N2 O4 1
Levofloxacin Levofloxacin [ C18 H20 F N3 O4, overall=36.93, db=36.93, CAS ID=100986-85-4, KEGG ID=C07660, METLIN ID=58066, HMP ID=HMDB01929 ] 100986-85-4 Levofloxacin + 361.1407 1.64 36.93 C07660 (384.1304, 4430.95)(362.1475, 4839.12)(363.153, 2167.95) FindByMolecularFeature C18 H20 F N3 O4 1 HMDB01929
Levofuraltadone +1.186 Levofuraltadone [ C13 H16 N4 O6, overall=80.08, db=80.08, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ] 3795-88-8 Levofuraltadone +1.186 + 324.1061 1.186 80.08 C19267 (347.0951, 26712.14)(348.0986, 4959.99)(342.1405, 7761.03)(343.1454, 1650.56) FindByMolecularFeature C13 H16 N4 O6 1
Levofuraltadone +1.618 Levofuraltadone [ C13 H16 N4 O6, overall=65.74, db=65.74, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ] 3795-88-8 Levofuraltadone +1.618 + 324.1062 1.618 65.74 C19267 (347.0955, 5918.11)(348.0982, 1636.45)(671.2005, 1611.94) FindByMolecularFeature C13 H16 N4 O6 1
Lewis a trisaccharide Lewis a trisaccharide [ C20 H35 N O15, overall=65.55, db=65.55, CAS ID=56570-03-7, METLIN ID=58471, HMP ID=HMDB06582 ] 56570-03-7 Lewis a trisaccharide - 529.1987 1.39 65.55 (528.1915, 3051.56)(529.1921, 677.81) FindByMolecularFeature C20 H35 N O15 1 HMDB06582
Lewis a trisaccharide -1.616 Lewis a trisaccharide [ C20 H35 N O15, overall=64.43, db=64.43, CAS ID=56570-03-7, METLIN ID=58471, HMP ID=HMDB06582 ] 56570-03-7 Lewis a trisaccharide -1.616 - 589.2199 1.616 64.43 (588.2126, 4141.85)(589.2144, 1177.37) FindByMolecularFeature C20 H35 N O15 1 HMDB06582
L-Histidine +1.503 L-Histidine [ C6 H9 N3 O2, overall=81.86, db=81.86, CAS ID=71-00-1, KEGG ID=C00135, METLIN ID=21, HMP ID=HMDB00177 ] 71-00-1 L-Histidine +1.503 + 155.0699 1.503 81.86 C00135 (156.0772, 25850.08)(157.0806, 2734.92) FindByMolecularFeature C6 H9 N3 O2 1 HMDB00177
L-Histidinol -1.356 L-Histidinol [ C6 H11 N3 O, overall=87.34, db=87.34, CAS ID=, KEGG ID=C00860, METLIN ID=63491 ] L-Histidinol -1.356 - 141.0901 1.356 87.34 C00860 (140.0828, 13998.08)(141.0858, 950.06) FindByMolecularFeature C6 H11 N3 O 1
L-Homotyrosine +1.177 L-Homotyrosine [ C10 H13 N O3, overall=82.42, db=82.42, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +1.177 + 195.0904 1.177 82.42 C18622 (196.0977, 48596.46)(197.1007, 6574.82) FindByMolecularFeature C10 H13 N O3 1
L-Homotyrosine +2.433 L-Homotyrosine [ C10 H13 N O3, overall=45.37, db=45.37, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +2.433 + 195.0909 2.433 45.37 C18622 (218.0816, 1527.33)(196.0975, 3087.14) FindByMolecularFeature C10 H13 N O3 1
L-Homotyrosine +3.38 L-Homotyrosine [ C10 H13 N O3, overall=75.15, db=75.15, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +3.38 + 195.0908 3.38 75.15 C18622 (196.0981, 7376.52)(197.0964, 854.46) FindByMolecularFeature C10 H13 N O3 1
L-Homotyrosine +4.17 L-Homotyrosine [ C10 H13 N O3, overall=79.38, db=79.38, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +4.17 + 195.0903 4.17 79.38 C18622 (218.0806, 3126.35)(196.0975, 37202.62)(197.0993, 5541.53) FindByMolecularFeature C10 H13 N O3 1
L-Homotyrosine -4.158 L-Homotyrosine [ C10 H13 N O3, overall=86.82, db=86.82, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine -4.158 - 195.0893 4.158 86.82 C18622 (194.082, 7883.59)(195.0855, 823.67) FindByMolecularFeature C10 H13 N O3 1
Licarin A Licarin A [ C20 H22 O4, overall=44.98, db=44.98, CAS ID=51020-86-1, KEGG ID=C10650, METLIN ID=68464 ] 51020-86-1 Licarin A + 326.1522 1.403 44.98 C10650 (327.16, 4586.07)(344.1852, 3343.34) FindByMolecularFeature C20 H22 O4 1
Licorice glycoside D2 Licorice glycoside D2 [ C35 H36 O15, overall=67.04, db=67.04, Lipid ID=LMPK12140029, METLIN ID=52519 ] Licorice glycoside D2 - 696.2039 6.9 67.04 (695.1967, 2653.25)(696.2002, 1061.87) FindByMolecularFeature C35 H36 O15 1 LMPK12140029
Licoricidin Licoricidin [ C26 H32 O5, overall=75.07, db=75.07, CAS ID=30508-27-1, KEGG ID=C16986, METLIN ID=71483 ] 30508-27-1 Licoricidin + 446.2052 3.426 75.07 C16986 (447.2125, 15808.94)(448.2164, 4626.36) FindByMolecularFeature C26 H32 O5 1
L-Iditol L-Iditol [ C6 H14 O6, overall=31.86, db=31.86, CAS ID=488-45-9, KEGG ID=C01507, METLIN ID=62390, HMP ID=HMDB11632 ] 488-45-9 L-Iditol + 160.0958 1.397 31.86 C01507 (183.0844, 5333.14)(343.1824, 4135.48) FindByMolecularFeature C6 H14 O6 1 HMDB11632
L-Iditol +1.397 L-Iditol [ C6 H14 O6, overall=45.69, db=45.69, CAS ID=488-45-9, KEGG ID=C01507, METLIN ID=62390, HMP ID=HMDB11632 ] 488-45-9 L-Iditol +1.397 + 182.0785 1.397 45.69 C01507 (183.0857, 4459.68)(382.1939, 2112.06)(365.1612, 2011.74) FindByMolecularFeature C6 H14 O6 1 HMDB11632
Limonene-1,2-epoxide +10.128 Limonene-1,2-epoxide [ C10 H16 O, overall=46.13, db=46.13, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ] 1195-92-2 Limonene-1,2-epoxide +10.128 + 130.1385 10.128 46.13 C07271 (153.1279, 4871.21)(283.2637, 1389.65) FindByMolecularFeature C10 H16 O 1
Limonoate Limonoate [ C26 H34 O10, overall=65.05, db=65.05, KEGG ID=C01593, METLIN ID=65618 ] Limonoate + 506.2122 5.386 65.05 C01593 (507.2195, 9341.15)(508.2234, 2547.34) FindByMolecularFeature C26 H34 O10 1
Lincomycin Lincomycin [ C18 H34 N2 O6 S, overall=42.91, db=42.91, CAS ID=154-21-2, KEGG ID=C06812, METLIN ID=43230 ] 154-21-2 Lincomycin + 406.2108 6.629 42.91 C06812 (429.2016, 1897.24)(407.2166, 1479.62) FindByMolecularFeature C18 H34 N2 O6 S 1
Lincomycin +4.924 Lincomycin [ C18 H34 N2 O6 S, overall=83.45, db=83.45, CAS ID=154-21-2, KEGG ID=C06812, METLIN ID=43230 ] 154-21-2 Lincomycin +4.924 + 428.1979 4.924 83.45 C06812 (429.2052, 15705.35)(430.2082, 4070.92)(431.2053, 1767.68) FindByMolecularFeature C18 H34 N2 O6 S 1
Lindenenone Lindenenone [ C15 H16 O2, overall=18.97, db=18.97, KEGG ID=C17424, METLIN ID=71680 ] Lindenenone + 228.1175 1.706 18.97 C17424 (251.1059, 1583.2)(246.152, 2536.68) FindByMolecularFeature C15 H16 O2 1
Lindenenone +1.189 Lindenenone [ C15 H16 O2, overall=35.82, db=35.82, KEGG ID=C17424, METLIN ID=71680 ] Lindenenone +1.189 + 228.1177 1.189 35.82 C17424 (251.106, 2377.84)(229.1261, 1757.84) FindByMolecularFeature C15 H16 O2 1
Lindenenone +3.525 Lindenenone [ C15 H16 O2, overall=78.26, db=78.26, KEGG ID=C17424, METLIN ID=71680 ] Lindenenone +3.525 + 228.1138 3.525 78.26 C17424 (251.1028, 1147.49)(246.1477, 14103.66)(247.1499, 2353.32) FindByMolecularFeature C15 H16 O2 1
Linezolid Linezolid [ C16 H20 F N3 O4, overall=40.56, db=40.56, CAS ID=165800-03-3, KEGG ID=C08146, METLIN ID=66834 ] 165800-03-3 Linezolid + 354.1723 3.181 40.56 C08146 (355.1796, 7133.63)(356.1845, 2839.22) FindByMolecularFeature C16 H20 F N3 O4 1
Linoleamide +8.644 Linoleamide [ C18 H33 N O, overall=85.98, db=85.98, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ] Linoleamide +8.644 + 296.283 8.644 85.98 (297.2902, 18228.79)(298.2934, 3918.46) FindByMolecularFeature C18 H33 N O 1 LMFA08010008
Linoleic Acid-biotin Linoleic Acid-biotin [ C28 H48 N4 O3 S, overall=43.97, db=43.97, METLIN ID=45286 ] Linoleic Acid-biotin + 520.3441 8.404 43.97 (543.3344, 1441.13)(521.3506, 1490.1) FindByMolecularFeature C28 H48 N4 O3 S 1
Linopirdine Linopirdine [ C26 H21 N3 O, overall=35.59, db=35.59, CAS ID=105431-72-9, KEGG ID=C13780, METLIN ID=69701 ] 105431-72-9 Linopirdine + 391.1709 1.405 35.59 C13780 (414.1604, 2520.07)(392.178, 2990.9) FindByMolecularFeature C26 H21 N3 O 1
Liquiritigenin 7-apiofuranoside-4'-glucoside Liquiritigenin 7-apiofuranoside-4'-glucoside [ C26 H30 O13, overall=70.52, db=70.52, Lipid ID=LMPK12140024, METLIN ID=52514 ] Liquiritigenin 7-apiofuranoside-4'-glucoside + 550.1731 5.408 70.52 (551.1804, 31292.96)(552.1841, 8669.09)(553.1829, 2864.47) FindByMolecularFeature C26 H30 O13 1 LMPK12140024
Lisinopril Lisinopril [ C21 H31 N3 O5, overall=99.47, db=99.47, CAS ID=76547-98-3, KEGG ID=C07077, METLIN ID=1009 ] 76547-98-3 Lisinopril + 405.2267 4.459 99.47 C07077 (406.234, 694250.2)(407.237, 176869.98)(408.2395, 27748.18)(409.2415, 2931.88) FindByMolecularFeature C21 H31 N3 O5 1
Lisinopril -4.448 Lisinopril [ C21 H31 N3 O5, overall=95.50, db=95.50, CAS ID=76547-98-3, KEGG ID=C07077, METLIN ID=1009 ] 76547-98-3 Lisinopril -4.448 - 405.225 4.448 95.5 C07077 (404.2178, 91610.58)(405.221, 23513.14)(406.2238, 3779.37) FindByMolecularFeature C21 H31 N3 O5 1
L-isoleucyl-L-proline L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=70.69, db=70.69, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline + 228.148 1.25 70.69 (229.1553, 14072.43)(230.1561, 2778.71) FindByMolecularFeature C11 H20 N2 O3 1 HMDB11174
L-isoleucyl-L-proline +1.089 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=96.55, db=96.55, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +1.089 + 228.1483 1.089 96.55 (229.1559, 1478.6)(246.1821, 656206.1)(247.1851, 89798.75)(248.1872, 10038.49) FindByMolecularFeature C11 H20 N2 O3 1 HMDB11174
L-isoleucyl-L-proline +3.361 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=50.59, db=50.59, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +3.361 + 228.148 3.361 50.59 (229.1553, 6209.18)(230.1533, 1919.86) FindByMolecularFeature C11 H20 N2 O3 1 HMDB11174
L-isoleucyl-L-proline -3.956 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=72.16, db=72.16, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline -3.956 - 228.1468 3.956 72.16 (227.1396, 3911.67)(228.1431, 835.04) FindByMolecularFeature C11 H20 N2 O3 1 HMDB11174
Lithocholate 3-O-glucuronide -7.57 Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=62.36, db=62.36, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ] 75239-91-7 Lithocholate 3-O-glucuronide -7.57 - 612.3495 7.57 62.36 C03033 (611.3422, 4657.22)(612.347, 2165.99) FindByMolecularFeature C30 H48 O9 1 HMDB02513
lithocholic acid sulfate +5.831 lithocholic acid sulfate [ C24 H40 O6 S, overall=54.49, db=54.49, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +5.831 + 473.2841 5.831 54.49 (474.2913, 7674.38)(475.2939, 1561.05) FindByMolecularFeature C24 H40 O6 S 1 HMDB00907 LMST05020015
L-Methionine L-Methionine [ C5 H11 N O2 S, overall=45.00, db=45.00, CAS ID=63-68-3, KEGG ID=C00073, METLIN ID=26, HMP ID=HMDB00696 ] 63-68-3 L-Methionine + 166.0763 1.403 45 C00073 (167.0842, 7643.92)(333.1571, 3534.11) FindByMolecularFeature C5 H11 N O2 S 1 HMDB00696
L-NIO +3.135 L-NIO [ C7 H15 N3 O2, overall=85.46, db=85.46, CAS ID=36889-13-1, METLIN ID=62971 ] 36889-13-1 L-NIO +3.135 + 173.1169 3.135 85.46 (174.1242, 20241.09)(175.1262, 2031.85) FindByMolecularFeature C7 H15 N3 O2 1
Lochnerinine +6.828 Lochnerinine [ C22 H26 N2 O4, overall=45.34, db=45.34, CAS ID=, KEGG ID=C11812, METLIN ID=64319 ] Lochnerinine +6.828 + 399.2166 6.828 45.34 C11812 (400.224, 5621.96)(799.4383, 1097.68) FindByMolecularFeature C22 H26 N2 O4 1
Loganic Acid Loganic Acid [ C16 H24 O10, overall=46.83, db=46.83, CAS ID=22255-40-9, METLIN ID=44647 ] 22255-40-9 Loganic Acid + 376.137 3.33 46.83 (399.1267, 1725.7)(394.1705, 1420.84) FindByMolecularFeature C16 H24 O10 1
L-O-Methylthreonine +1.169 L-O-Methylthreonine [ C5 H11 N O3, overall=47.28, db=47.28, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine +1.169 + 133.0744 1.169 47.28 (156.064, 1788.92)(134.0814, 2310.31) FindByMolecularFeature C5 H11 N O3 1
Lomustine Lomustine [ C9 H16 Cl N3 O2, overall=44.11, db=44.11, CAS ID=13010-47-4, KEGG ID=C07079, METLIN ID=66570 ] 13010-47-4 Lomustine + 233.0934 3.306 44.11 C07079 (256.0823, 2016.8)(467.1944, 2727.7) FindByMolecularFeature C9 H16 Cl N3 O2 1
Lomustine +1.35 Lomustine [ C9 H16 Cl N3 O2, overall=33.26, db=33.26, CAS ID=13010-47-4, KEGG ID=C07079, METLIN ID=66570 ] 13010-47-4 Lomustine +1.35 + 233.0921 1.35 33.26 C07079 (256.0835, 1444.53)(234.0984, 3161.35) FindByMolecularFeature C9 H16 Cl N3 O2 1
Lonchocarpenin -7.762 Lonchocarpenin [ C27 H28 O6, overall=81.41, db=81.41, Lipid ID=LMPK12160024, KEGG ID=C10491, METLIN ID=53200 ] Lonchocarpenin -7.762 - 508.2107 7.762 81.41 C10491 (507.2034, 7526.6)(508.2071, 1598.96)(509.2109, 583.3) FindByMolecularFeature C27 H28 O6 1 LMPK12160024
Loperamide Loperamide [ C29 H33 Cl N2 O2, overall=24.71, db=24.71, CAS ID=53179-11-6, KEGG ID=C07080, METLIN ID=1016, HMP ID=HMDB04999 ] 53179-11-6 Loperamide - 476.2191 8.572 24.71 C07080 (475.212, 2477.09)(521.217, 1020.2) FindByMolecularFeature C29 H33 Cl N2 O2 1 HMDB04999
Lophophorine +1.123 Lophophorine [ C13 H17 N O3, overall=74.08, db=74.08, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +1.123 + 257.1018 1.123 74.08 C09573 (258.1091, 10234.13)(259.1138, 2099.76) FindByMolecularFeature C13 H17 N O3 1
Lophophorine +1.396 Lophophorine [ C13 H17 N O3, overall=26.59, db=26.59, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +1.396 + 126.0756 1.396 26.59 C09573 (127.0841, 2041.95)(253.1572, 3882.16) FindByMolecularFeature C13 H17 N O3 1
Lophophorine +1.619 Lophophorine [ C13 H17 N O3, overall=47.32, db=47.32, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +1.619 + 235.1209 1.619 47.32 C09573 (258.1098, 6490.52)(253.1561, 1894.17) FindByMolecularFeature C13 H17 N O3 1
Lophophorine +3.149 Lophophorine [ C13 H17 N O3, overall=58.14, db=58.14, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +3.149 + 235.1215 3.149 58.14 C09573 (236.1288, 5377.7)(237.1307, 1792.39) FindByMolecularFeature C13 H17 N O3 1
Lophophorine +3.728 Lophophorine [ C13 H17 N O3, overall=41.66, db=41.66, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +3.728 + 252.1482 3.728 41.66 C09573 (253.1555, 8823.57)(254.1525, 2211.81)(255.1444, 1314.62) FindByMolecularFeature C13 H17 N O3 1
Lopinavir Lopinavir [ C37 H48 N4 O5, overall=64.24, db=64.24, CAS ID=192725-17-0, KEGG ID=C12871, METLIN ID=69502 ] 192725-17-0 Lopinavir + 650.3421 7.552 64.24 C12871 (651.3494, 4872.5)(652.357, 2007.62) FindByMolecularFeature C37 H48 N4 O5 1
L-Phenylalanine n-butyl ester L-Phenylalanine n-butyl ester [ C13 H19 N O2, overall=47.21, db=47.21, CAS ID=2885-10-1, METLIN ID=3539 ] 10/1/2885 L-Phenylalanine n-butyl ester + 261.1338 1.397 47.21 (244.1311, 17843.1)(262.1391, 4857.66) FindByMolecularFeature C13 H19 N O2 1
L-prolyl-L-glycine +1.332 L-prolyl-L-glycine [ C7 H12 N2 O3, overall=67.50, db=67.50, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine +1.332 + 172.0854 1.332 67.5 (173.0926, 21456.45)(174.0905, 3202.14) FindByMolecularFeature C7 H12 N2 O3 1 HMDB11178
L-prolyl-L-proline +3.071 L-prolyl-L-proline [ C10 H16 N2 O3, overall=45.31, db=45.31, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline +3.071 + 212.1165 3.071 45.31 (213.1238, 5006.81)(214.1207, 1670.55) FindByMolecularFeature C10 H16 N2 O3 1 HMDB11180
L-Pyrrolysine L-Pyrrolysine [ C12 H21 N3 O3, overall=83.54, db=83.54, CAS ID=448235-52-7, KEGG ID=C16138, METLIN ID=71131 ] 448235-52-7 L-Pyrrolysine + 272.1852 4.918 83.54 C16138 (273.1925, 10412.91)(274.1966, 1549.49) FindByMolecularFeature C12 H21 N3 O3 1
L-Pyrrolysine +3.823 L-Pyrrolysine [ C12 H21 N3 O3, overall=32.06, db=32.06, CAS ID=448235-52-7, KEGG ID=C16138, METLIN ID=71131 ] 448235-52-7 L-Pyrrolysine +3.823 + 272.1851 3.823 32.06 C16138 (273.1924, 13149.47)(274.1836, 4262.12) FindByMolecularFeature C12 H21 N3 O3 1
L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate [ C11 H15 N O7 S, overall=44.62, db=44.62, CAS ID=157105-97-0, METLIN ID=1220 ] 157105-97-0 L-Tyrosine, 3-methoxy-a-methyl-, hydrogen sulfate - 305.0549 0.962 44.62 (304.0487, 2871.3)(350.0502, 1186.22) FindByMolecularFeature C11 H15 N O7 S 1
Lubimin +8.343 Lubimin [ C15 H24 O2, overall=62.95, db=62.95, CAS ID=35951-50-9, KEGG ID=C09700, METLIN ID=67893 ] 35951-50-9 Lubimin +8.343 + 236.1779 8.343 62.95 C09700 (237.1852, 6388.17)(238.1885, 2083.92) FindByMolecularFeature C15 H24 O2 1
Lucidone Lucidone [ C15 H12 O4, overall=79.67, db=79.67, Lipid ID=LMPK12120439, METLIN ID=52242 ] Lucidone - 256.0734 9.179 79.67 (255.0661, 4975.87)(256.0688, 1059.97) FindByMolecularFeature C15 H12 O4 1 LMPK12120439
Lumula +9.248 Lumula [ C24 H43 N O4, overall=78.36, db=78.36, METLIN ID=45688 ] Lumula +9.248 + 409.3189 9.248 78.36 (410.3262, 5857.73)(411.33, 1836.75) FindByMolecularFeature C24 H43 N O4 1
Lupanyl Acid Lupanyl Acid [ C14 H24 N2 O2, overall=47.21, db=47.21, CAS ID=, METLIN ID=44429 ] Lupanyl Acid + 274.164 0.883 47.21 (275.1713, 5371.01)(276.185, 1910.84) FindByMolecularFeature C14 H24 N2 O2 1
Lupinate Lupinate [ C13 H18 N6 O3, overall=61.46, db=61.46, CAS ID=67392-79-4, KEGG ID=C01513, METLIN ID=64091 ] 67392-79-4 Lupinate + 306.1431 1.01 61.46 C01513 (307.1504, 8426.05)(308.1423, 1306.31) FindByMolecularFeature C13 H18 N6 O3 1
Lupulone -10.566 Lupulone [ C26 H38 O4, overall=71.47, db=71.47, CAS ID=468-28-0, KEGG ID=C10706, METLIN ID=68512 ] 468-28-0 Lupulone -10.566 - 414.2731 10.566 71.47 C10706 (413.2656, 2021.29)(459.2713, 30590.37)(460.2745, 8372.92)(461.2802, 1954.69) FindByMolecularFeature C26 H38 O4 1
L-Urobilin +6.668 L-Urobilin [ C33 H46 N4 O6, overall=63.07, db=63.07, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +6.668 + 594.3447 6.668 63.07 C05793 (595.352, 4427.14)(596.3533, 1714.66) FindByMolecularFeature C33 H46 N4 O6 1 HMDB04159
L-Urobilin +6.727 L-Urobilin [ C33 H46 N4 O6, overall=62.57, db=62.57, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +6.727 + 594.3447 6.727 62.57 C05793 (595.352, 3589.24)(596.3526, 1409.26) FindByMolecularFeature C33 H46 N4 O6 1 HMDB04159
LY255283 LY255283 [ C19 H28 N4 O3, overall=54.29, db=54.29, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 + 395.2523 8.354 54.29 (378.2494, 3220.48)(379.2507, 1547.78)(396.2588, 2486.98) FindByMolecularFeature C19 H28 N4 O3 1
LY255283 +13.443 LY255283 [ C19 H28 N4 O3, overall=58.51, db=58.51, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +13.443 + 360.2179 13.443 58.51 (383.2091, 2056.22)(378.2513, 3697.48)(379.2526, 1474.59) FindByMolecularFeature C19 H28 N4 O3 1
LY255283 +7.557 LY255283 [ C19 H28 N4 O3, overall=40.09, db=40.09, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +7.557 + 360.2147 7.557 40.09 (383.2042, 1432.12)(378.2483, 2054.01) FindByMolecularFeature C19 H28 N4 O3 1
LY255283 +8.266 LY255283 [ C19 H28 N4 O3, overall=48.09, db=48.09, CAS ID=117690-79-6, METLIN ID=63069 ] 117690-79-6 LY255283 +8.266 + 377.2409 8.266 48.09 (378.2482, 2949.54)(379.2503, 1585.36) FindByMolecularFeature C19 H28 N4 O3 1
LY364947 LY364947 [ C17 H12 N4, overall=32.70, db=32.70, CAS ID=396129-53-6, METLIN ID=45543 ] 396129-53-6 LY364947 + 272.1085 1.195 32.7 (273.1158, 4742.82)(274.1211, 1783.04) FindByMolecularFeature C17 H12 N4 1
LY395153 LY395153 [ C19 H24 N2 O3 S, overall=78.26, db=78.26, KEGG ID=C13676, METLIN ID=69629 ] LY395153 + 377.1783 1.388 78.26 C13676 (378.1856, 14606.05)(379.1855, 3596.56)(380.1822, 2237.97) FindByMolecularFeature C19 H24 N2 O3 S 1
Lycocernuine Lycocernuine [ C16 H26 N2 O2, overall=82.85, db=82.85, CAS ID=6871-55-2, KEGG ID=C09874, METLIN ID=67980 ] 6871-55-2 Lycocernuine + 278.2 4.331 82.85 C09874 (279.2073, 9250.89)(280.2099, 1974.66) FindByMolecularFeature C16 H26 N2 O2 1
Lycofawcine Lycofawcine [ C18 H29 N O4, overall=65.20, db=65.20, CAS ID=3175-90-4, KEGG ID=C09878, METLIN ID=67982 ] 3175-90-4 Lycofawcine + 340.236 6.218 65.2 C09878 (341.2433, 4237.36)(342.2449, 1357.42) FindByMolecularFeature C18 H29 N O4 1
Lycomarasmine B Lycomarasmine B [ C9 H15 N3 O7, overall=48.39, db=48.39, CAS ID=7611-43-0, KEGG ID=C08496, METLIN ID=67021 ] 7611-43-0 Lycomarasmine B + 277.0943 4.501 48.39 C08496 (278.1016, 4156.04)(279.0953, 1711.97) FindByMolecularFeature C9 H15 N3 O7 1
Lycorine +3.308 Lycorine [ C16 H17 N O4, overall=37.48, db=37.48, CAS ID=476-28-8, METLIN ID=43822 ] 476-28-8 Lycorine +3.308 + 305.1282 3.308 37.48 (288.1248, 3885.34)(306.1365, 1254.48) FindByMolecularFeature C16 H17 N O4 1
Lycorine +3.908 Lycorine [ C16 H17 N O4, overall=59.44, db=59.44, CAS ID=476-28-8, METLIN ID=43822 ] 476-28-8 Lycorine +3.908 + 287.1188 3.908 59.44 (288.1261, 4908.77)(289.1278, 741.98) FindByMolecularFeature C16 H17 N O4 1
Lys Ala Gly Lys Ala Gly [ C11 H22 N4 O4, overall=52.14, db=52.14, METLIN ID=16140 ] Lys Ala Gly + 274.162 0.934 52.14 (275.1692, 9014.12)(276.1714, 3656.37)(277.1732, 2735.27) FindByMolecularFeature C11 H22 N4 O4 1
Lys Ala Leu Lys Ala Leu [ C15 H30 N4 O4, overall=73.52, db=73.52, METLIN ID=17731 ] Lys Ala Leu + 330.2265 3.261 73.52 (331.2338, 7122.12)(332.2364, 1889.45) FindByMolecularFeature C15 H30 N4 O4 1
Lys Ala Leu +11.356 Lys Ala Leu [ C15 H30 N4 O4, overall=56.50, db=56.50, METLIN ID=17731 ] Lys Ala Leu +11.356 + 352.2054 11.356 56.5 (353.2127, 4097.2)(354.2251, 1181.32) FindByMolecularFeature C15 H30 N4 O4 1
Lys Arg Lys Arg [ C12 H26 N6 O3, overall=86.08, db=86.08, METLIN ID=24040 ] Lys Arg + 151.1035 0.843 86.08 (152.1106, 7300.06)(303.2143, 8037.12)(304.2164, 1153.83) FindByMolecularFeature C12 H26 N6 O3 1
Lys Arg +5.514 Lys Arg [ C12 H26 N6 O3, overall=77.47, db=77.47, METLIN ID=24040 ] Lys Arg +5.514 + 324.1892 5.514 77.47 (325.1965, 19875.36)(326.1973, 2140.46) FindByMolecularFeature C12 H26 N6 O3 1
Lys Asn Lys Asn [ C10 H20 N4 O4, overall=39.76, db=39.76, METLIN ID=23920 ] Lys Asn + 260.1501 1.396 39.76 (283.1398, 4023.03)(261.1572, 7128.33) FindByMolecularFeature C10 H20 N4 O4 1
Lys Asn +1.399 Lys Asn [ C10 H20 N4 O4, overall=42.01, db=42.01, METLIN ID=23920 ] Lys Asn +1.399 + 130.0749 1.399 42.01 (153.0642, 1904.3)(283.1389, 3384.55) FindByMolecularFeature C10 H20 N4 O4 1
Lys Glu Glu Lys Glu Glu [ C16 H28 N4 O8, overall=78.93, db=78.93, METLIN ID=18174 ] Lys Glu Glu + 426.1724 5.687 78.93 (427.1797, 6772.5)(428.1823, 1621.71) FindByMolecularFeature C16 H28 N4 O8 1
Lys Gly +4.152 Lys Gly [ C8 H17 N3 O3, overall=61.10, db=61.10, METLIN ID=23747 ] Lys Gly +4.152 + 225.1099 4.152 61.1 (226.1172, 9749.37)(227.1187, 2141.43) FindByMolecularFeature C8 H17 N3 O3 1
Lys Gly Val Lys Gly Val [ C13 H26 N4 O4, overall=54.54, db=54.54, METLIN ID=22744 ] Lys Gly Val + 302.1948 1.385 54.54 (303.2021, 7525.94)(304.1993, 1855.39) FindByMolecularFeature C13 H26 N4 O4 1
Lys His Asn Lys His Asn [ C16 H27 N7 O5, overall=52.29, db=52.29, METLIN ID=22371 ] Lys His Asn + 419.187 6.756 52.29 (420.1943, 5978.94)(421.1963, 2010.39) FindByMolecularFeature C16 H27 N7 O5 1
Lys His Lys -6.708 Lys His Lys [ C18 H33 N7 O4, overall=73.88, db=73.88, METLIN ID=20693 ] Lys His Lys -6.708 - 471.2814 6.708 73.88 (470.2742, 3183.26)(471.2766, 989.89) FindByMolecularFeature C18 H33 N7 O4 1
Lys His Thr Lys His Thr [ C16 H28 N6 O5, overall=29.85, db=29.85, METLIN ID=23010 ] Lys His Thr + 384.212 5.399 29.85 (385.2193, 3549.3)(386.2315, 1796.79) FindByMolecularFeature C16 H28 N6 O5 1
Lys His Trp Lys His Trp [ C23 H31 N7 O4, overall=72.39, db=72.39, METLIN ID=22014 ] Lys His Trp + 491.2269 6.011 72.39 (492.2342, 5067.03)(493.2379, 1666.76) FindByMolecularFeature C23 H31 N7 O4 1
Lys Leu +0.934 Lys Leu [ C12 H25 N3 O3, overall=68.39, db=68.39, METLIN ID=23967 ] Lys Leu +0.934 + 259.19 0.934 68.39 (260.1973, 12693.11)(261.1959, 2644.78) FindByMolecularFeature C12 H25 N3 O3 1
Lys Leu +1.623 Lys Leu [ C12 H25 N3 O3, overall=37.50, db=37.50, METLIN ID=23967 ] Lys Leu +1.623 + 259.191 1.623 37.5 (282.1805, 5591.83)(260.1978, 3260.07) FindByMolecularFeature C12 H25 N3 O3 1
Lys Leu +2.261 Lys Leu [ C12 H25 N3 O3, overall=80.13, db=80.13, METLIN ID=23967 ] Lys Leu +2.261 + 259.1903 2.261 80.13 (260.1976, 14014.06)(261.1989, 2435.4) FindByMolecularFeature C12 H25 N3 O3 1
Lys Leu Thr Lys Leu Thr [ C16 H32 N4 O5, overall=61.76, db=61.76, METLIN ID=19181 ] Lys Leu Thr + 360.2372 1.623 61.76 (383.2278, 5926.14)(384.2253, 3114.64)(385.234, 1559.13)(361.2417, 2994.42) FindByMolecularFeature C16 H32 N4 O5 1
Lys Lys Lys Lys [ C12 H26 N4 O3, overall=46.55, db=46.55, METLIN ID=23900 ] Lys Lys + 137.1006 0.828 46.55 (138.108, 2031.29)(275.2083, 5364.01) FindByMolecularFeature C12 H26 N4 O3 1
Lys Lys +4.455 Lys Lys [ C12 H26 N4 O3, overall=62.69, db=62.69, METLIN ID=23900 ] Lys Lys +4.455 + 296.182 4.455 62.69 (297.1893, 9882.29)(298.1916, 2917.55) FindByMolecularFeature C12 H26 N4 O3 1
Lys Lys Cys Lys Lys Cys [ C15 H31 N5 O4 S, overall=72.70, db=72.70, METLIN ID=23121 ] Lys Lys Cys + 394.2366 5.085 72.7 (395.2439, 10102.57)(396.2461, 1420.46) FindByMolecularFeature C15 H31 N5 O4 S 1
Lys Lys Cys +7.789 Lys Lys Cys [ C15 H31 N5 O4 S, overall=45.39, db=45.39, METLIN ID=23121 ] Lys Lys Cys +7.789 + 394.2372 7.789 45.39 (377.2341, 1283.03)(395.2444, 2088.33) FindByMolecularFeature C15 H31 N5 O4 S 1
Lys Lys Lys +13.122 Lys Lys Lys [ C18 H38 N6 O4, overall=43.94, db=43.94, METLIN ID=18451 ] Lys Lys Lys +13.122 + 419.3249 13.122 43.94 (420.3322, 3463.87)(421.3341, 1723.6) FindByMolecularFeature C18 H38 N6 O4 1
Lys Lys Ser Lys Lys Ser [ C15 H31 N5 O5, overall=77.48, db=77.48, METLIN ID=21035 ] Lys Lys Ser + 383.215 4.479 77.48 (384.2223, 6697.11)(385.225, 1634.08) FindByMolecularFeature C15 H31 N5 O5 1
Lys Pro Lys Pro [ C11 H21 N3 O3, overall=46.44, db=46.44, METLIN ID=23888 ] Lys Pro + 261.169 0.937 46.44 (244.1661, 4120.59)(262.1756, 2568.16) FindByMolecularFeature C11 H21 N3 O3 1
Lys Pro Asp Lys Pro Asp [ C15 H26 N4 O6, overall=46.23, db=46.23, METLIN ID=22724 ] Lys Pro Asp + 358.1857 3.69 46.23 (341.1822, 1862.49)(359.1932, 2357.14) FindByMolecularFeature C15 H26 N4 O6 1
Lys Pro Val Lys Pro Val [ C16 H30 N4 O4, overall=47.37, db=47.37, METLIN ID=23581 ] Lys Pro Val + 342.2253 3.306 47.37 (365.2138, 1476.68)(343.2337, 1928.39) FindByMolecularFeature C16 H30 N4 O4 1
Lys Ser Pro Lys Ser Pro [ C14 H26 N4 O5, overall=47.59, db=47.59, METLIN ID=18330 ] Lys Ser Pro + 330.1897 3.345 47.59 (353.1772, 1956.0)(331.1975, 7526.36) FindByMolecularFeature C14 H26 N4 O5 1
Lys Ser Pro +4.036 Lys Ser Pro [ C14 H26 N4 O5, overall=44.49, db=44.49, METLIN ID=18330 ] Lys Ser Pro +4.036 + 330.191 4.036 44.49 (353.1796, 2239.83)(331.1986, 5356.16) FindByMolecularFeature C14 H26 N4 O5 1
Lys Tyr Lys Tyr [ C15 H23 N3 O4, overall=68.52, db=68.52, METLIN ID=23850 ] Lys Tyr + 309.1693 1.623 68.52 (310.1765, 10469.88)(311.1789, 2751.77)(312.1797, 2982.46) FindByMolecularFeature C15 H23 N3 O4 1
Lys Tyr +1.621 Lys Tyr [ C15 H23 N3 O4, overall=45.65, db=45.65, METLIN ID=23850 ] Lys Tyr +1.621 + 327.1786 1.621 45.65 (310.1769, 3000.08)(328.1838, 2624.1) FindByMolecularFeature C15 H23 N3 O4 1
Lys Tyr +3.325 Lys Tyr [ C15 H23 N3 O4, overall=66.89, db=66.89, METLIN ID=23850 ] Lys Tyr +3.325 + 309.1695 3.325 66.89 (310.1767, 9056.38)(311.1776, 2476.28) FindByMolecularFeature C15 H23 N3 O4 1
Lys Tyr +3.359 Lys Tyr [ C15 H23 N3 O4, overall=74.82, db=74.82, METLIN ID=23850 ] Lys Tyr +3.359 + 309.1687 3.359 74.82 (310.176, 9865.74)(311.1763, 2125.98) FindByMolecularFeature C15 H23 N3 O4 1
Lys Val Val Lys Val Val [ C16 H32 N4 O4, overall=66.94, db=66.94, METLIN ID=18628 ] Lys Val Val + 344.2427 1.621 66.94 (367.2344, 7307.83)(368.2245, 3054.08)(369.2208, 2324.67)(345.2491, 16512.01)(346.2453, 3487.92) FindByMolecularFeature C16 H32 N4 O4 1
Lys-Abu-OH Lys-Abu-OH [ C15 H21 N3 O6, overall=47.45, db=47.45, METLIN ID=65289 ] Lys-Abu-OH + 178.085 1.252 47.45 (179.0926, 1527.01)(357.1771, 3035.14) FindByMolecularFeature C15 H21 N3 O6 1
LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) [ C29 H48 N O7 P, overall=46.67, db=46.67, METLIN ID=62313, HMP ID=HMDB11529 ] LysoPE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0) + 553.321 6.331 46.67 (554.3282, 12187.6)(555.3318, 2533.87) FindByMolecularFeature C29 H48 N O7 P 1 HMDB11529
Lys-Val-OH +3.818 Lys-Val-OH [ C16 H23 N3 O6, overall=73.20, db=73.20, METLIN ID=65128 ] Lys-Val-OH +3.818 + 370.1854 3.818 73.2 (371.1927, 12780.55)(372.1951, 3514.17) FindByMolecularFeature C16 H23 N3 O6 1
M 344 M 344 [ C16 H25 N3 O3, overall=27.98, db=27.98, CAS ID=251456-60-7, METLIN ID=45479 ] 251456-60-7 M 344 + 307.187 3.157 27.98 (330.1761, 4108.73)(308.1947, 1623.27) FindByMolecularFeature C16 H25 N3 O3 1
M 344 +3.863 M 344 [ C16 H25 N3 O3, overall=77.84, db=77.84, CAS ID=251456-60-7, METLIN ID=45479 ] 251456-60-7 M 344 +3.863 + 307.1901 3.863 77.84 (308.1973, 16151.42)(309.1995, 3972.16) FindByMolecularFeature C16 H25 N3 O3 1
m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +3.418 m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid [ C19 H20 O4, overall=19.08, db=19.08, KEGG ID=C14935, METLIN ID=70437 ] m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid +3.418 + 312.1336 3.418 19.08 C14935 (313.1429, 1178.87)(330.1664, 2306.26) FindByMolecularFeature C19 H20 O4 1
Machaerol C Machaerol C [ C18 H20 O7, overall=72.42, db=72.42, Lipid ID=LMPK12080043, METLIN ID=48287 ] Machaerol C - 348.1202 5.854 72.42 (347.1129, 3634.12)(348.1152, 954.85) FindByMolecularFeature C18 H20 O7 1 LMPK12080043
Macrophylline +3.53 Macrophylline [ C13 H21 N O3, overall=79.96, db=79.96, CAS ID=27841-97-0, KEGG ID=C10348, METLIN ID=68265 ] 27841-97-0 Macrophylline +3.53 + 239.1522 3.53 79.96 C10348 (262.1415, 1687.85)(240.1595, 14669.87)(241.1606, 2477.38) FindByMolecularFeature C13 H21 N O3 1
Maculosin +4.484 Maculosin [ C14 H16 N2 O3, overall=70.36, db=70.36, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ] 2/4/4549 Maculosin +4.484 + 260.1167 4.484 70.36 C10605 (261.124, 17647.61)(262.1298, 3653.46) FindByMolecularFeature C14 H16 N2 O3 1
Maculosine Maculosine [ C17 H17 N O6, overall=77.36, db=77.36, KEGG ID=C10718, METLIN ID=68524 ] Maculosine - 377.1097 6.974 77.36 C10718 (376.1025, 5604.39)(377.1053, 1202.64) FindByMolecularFeature C17 H17 N O6 1
Maculosine +5.659 Maculosine [ C17 H17 N O6, overall=70.56, db=70.56, KEGG ID=C10718, METLIN ID=68524 ] Maculosine +5.659 + 331.1056 5.659 70.56 C10718 (354.0945, 1447.64)(332.113, 4993.82)(333.1216, 1070.96) FindByMolecularFeature C17 H17 N O6 1
Madecassic Acid +7.336 Madecassic Acid [ C30 H48 O6, overall=59.78, db=59.78, CAS ID=18449-41-7, METLIN ID=43874 ] 18449-41-7 Madecassic Acid +7.336 + 526.326 7.336 59.78 (527.3333, 3283.67)(528.3385, 1689.98) FindByMolecularFeature C30 H48 O6 1
Madecassic Acid +8.301 Madecassic Acid [ C30 H48 O6, overall=74.00, db=74.00, CAS ID=18449-41-7, METLIN ID=43874 ] 18449-41-7 Madecassic Acid +8.301 + 504.3455 8.301 74 (527.3349, 7228.44)(528.3368, 2632.48)(522.378, 1194.15) FindByMolecularFeature C30 H48 O6 1
Magnoshinin +10.555 Magnoshinin [ C24 H30 O6, overall=78.90, db=78.90, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin +10.555 + 431.2312 10.555 78.9 C10658 (432.2385, 9952.07)(433.2412, 2979.15) FindByMolecularFeature C24 H30 O6 1
Magnoshinin -7.444 Magnoshinin [ C24 H30 O6, overall=72.53, db=72.53, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin -7.444 - 414.205 7.444 72.53 C10658 (413.1977, 2647.96)(414.2035, 750.25) FindByMolecularFeature C24 H30 O6 1
Mahanimbine Mahanimbine [ C23 H25 N O, overall=61.17, db=61.17, CAS ID=21104-28-9, KEGG ID=C09220, METLIN ID=67527 ] 21104-28-9 Mahanimbine + 331.1902 6.353 61.17 C09220 (354.179, 3159.07)(332.1977, 5443.98)(333.2028, 1445.26) FindByMolecularFeature C23 H25 N O 1
MAHMA NONOate MAHMA NONOate [ C8 H20 N4 O2, overall=39.15, db=39.15, CAS ID=146724-86-9, METLIN ID=62981 ] 146724-86-9 MAHMA NONOate + 226.1381 3.227 39.15 (227.1453, 6611.82)(228.1486, 1911.25) FindByMolecularFeature C8 H20 N4 O2 1
Makisterone A +8.408 Makisterone A [ C28 H46 O7, overall=47.61, db=47.61, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A +8.408 + 494.326 8.408 47.61 C16874 (517.3135, 2087.37)(495.3368, 1298.8) FindByMolecularFeature C28 H46 O7 1
Makisterone A +9.737 Makisterone A [ C28 H46 O7, overall=47.61, db=47.61, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A +9.737 + 494.3242 9.737 47.61 C16874 (517.3135, 3210.96)(495.3313, 1757.0) FindByMolecularFeature C28 H46 O7 1
Maleic hydrazide Maleic hydrazide [ C4 H4 N2 O2, overall=47.60, db=47.60, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ] 123-33-1 Maleic hydrazide + 112.0273 0.961 47.6 C18474 (95.0242, 2870.1)(113.0345, 10227.68) FindByMolecularFeature C4 H4 N2 O2 1
Maleic hydrazide -1.047 Maleic hydrazide [ C4 H4 N2 O2, overall=47.62, db=47.62, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ] 123-33-1 Maleic hydrazide -1.047 - 112.0274 1.047 47.62 C18474 (269.0551, 1104.18)(111.02, 9498.8) FindByMolecularFeature C4 H4 N2 O2 1
Mallotophenone Mallotophenone [ C21 H24 O8, overall=76.22, db=76.22, CAS ID=98569-63-2, KEGG ID=C10708, METLIN ID=68514 ] 98569-63-2 Mallotophenone + 404.1464 5.277 76.22 C10708 (427.1356, 5775.65)(428.1415, 1482.36)(405.154, 2453.05) FindByMolecularFeature C21 H24 O8 1
Maltotriitol Maltotriitol [ C18 H34 O16, overall=71.77, db=71.77, CAS ID=32860-62-1, METLIN ID=44774 ] 32860-62-1 Maltotriitol - 552.1896 1.609 71.77 (551.1824, 3089.03)(552.1856, 851.96) FindByMolecularFeature C18 H34 O16 1
Malyngamide H +9.359 Malyngamide H [ C26 H41 N O4, overall=80.33, db=80.33, METLIN ID=65446 ] Malyngamide H +9.359 + 448.3298 9.359 80.33 (449.337, 7277.38)(450.3403, 2239.63) FindByMolecularFeature C26 H41 N O4 1
m-Aminophenol m-Aminophenol [ C6 H7 N O, overall=86.09, db=86.09, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ] 591-27-5 m-Aminophenol + 109.0528 3.852 86.09 C05058 (110.0601, 44255.86)(111.0627, 3958.59) FindByMolecularFeature C6 H7 N O 1
Mandipropamid Mandipropamid [ C23 H22 Cl N O4, overall=44.83, db=44.83, CAS ID=374726-62-2, KEGG ID=C18522, METLIN ID=72328 ] 374726-62-2 Mandipropamid + 433.1053 0.961 44.83 C18522 (416.1028, 7568.6)(434.1119, 11059.23) FindByMolecularFeature C23 H22 Cl N O4 1
Maprotiline glucuronide Maprotiline glucuronide [ C26 H31 N O6, overall=80.60, db=80.60, CAS ID=, METLIN ID=1067 ] Maprotiline glucuronide + 470.2416 5.828 80.6 (471.2489, 12360.46)(472.2519, 3585.99) FindByMolecularFeature C26 H31 N O6 1
Maprotiline glucuronide +6.191 Maprotiline glucuronide [ C26 H31 N O6, overall=98.33, db=98.33, CAS ID=, METLIN ID=1067 ] Maprotiline glucuronide +6.191 + 470.2421 6.191 98.33 (471.2494, 32424.32)(472.2521, 10211.79)(473.2551, 2243.93) FindByMolecularFeature C26 H31 N O6 1
MC-207,110 MC-207,110 [ C25 H30 N6 O2, overall=76.62, db=76.62, KEGG ID=C11602, METLIN ID=69123 ] MC-207,110 + 424.2597 7.78 76.62 C11602 (447.2512, 9926.39)(448.2528, 3328.5)(871.5024, 9853.68)(872.5061, 5005.33)(873.5073, 2431.69) FindByMolecularFeature C25 H30 N6 O2 1
MDL 74156 glucuronide +4.877 MDL 74156 glucuronide [ C25 H32 N2 O8, overall=96.85, db=96.85, CAS ID=, METLIN ID=2368 ] MDL 74156 glucuronide +4.877 + 488.216 4.877 96.85 (489.2232, 17618.58)(490.2256, 5493.68)(491.2267, 1159.7) FindByMolecularFeature C25 H32 N2 O8 1
Mebeverine Mebeverine [ C25 H35 N O5, overall=54.69, db=54.69, CAS ID=3625-06-7, METLIN ID=1078 ] 6/7/3625 Mebeverine - 475.2531 9.884 54.69 (474.2458, 3399.83)(475.2493, 965.6) FindByMolecularFeature C25 H35 N O5 1
Mebrofenin -6.392 Mebrofenin [ C15 H19 Br N2 O5, overall=83.28, db=83.28, CAS ID=, METLIN ID=43234 ] Mebrofenin -6.392 - 446.07 6.392 83.28 (445.0627, 10542.76)(446.0655, 2656.98)(447.0599, 7187.07)(448.0634, 1586.39)(449.0571, 1042.75) FindByMolecularFeature C15 H19 Br N2 O5 1
Medroxyprogesterone glucuronide Medroxyprogesterone glucuronide [ C28 H40 O9, overall=74.21, db=74.21, CAS ID=, METLIN ID=1095 ] Medroxyprogesterone glucuronide + 520.2684 7.707 74.21 (543.2575, 3965.08)(544.2596, 1523.81)(521.2758, 5319.97)(522.2788, 1736.46) FindByMolecularFeature C28 H40 O9 1
Medroxyprogesterone glucuronide +7.773 Medroxyprogesterone glucuronide [ C28 H40 O9, overall=58.52, db=58.52, CAS ID=, METLIN ID=1095 ] Medroxyprogesterone glucuronide +7.773 + 520.269 7.773 58.52 (543.2586, 5238.42)(544.2612, 2289.83)(521.276, 4867.15)(522.2786, 2060.13) FindByMolecularFeature C28 H40 O9 1
Mefenacet Mefenacet [ C16 H14 N2 O2 S, overall=70.47, db=70.47, CAS ID=73250-68-7, KEGG ID=C14525, METLIN ID=70126 ] 73250-68-7 Mefenacet + 315.1044 5.847 70.47 C14525 (316.1117, 11226.69)(317.1158, 2619.3) FindByMolecularFeature C16 H14 N2 O2 S 1
Mefenacet +5.962 Mefenacet [ C16 H14 N2 O2 S, overall=98.42, db=98.42, CAS ID=73250-68-7, KEGG ID=C14525, METLIN ID=70126 ] 73250-68-7 Mefenacet +5.962 + 315.1044 5.962 98.42 C14525 (316.1117, 26544.42)(317.1151, 4953.29)(318.1107, 2018.37) FindByMolecularFeature C16 H14 N2 O2 S 1
Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino] Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino] [ C21 H23 N O9, overall=81.12, db=81.12, CAS ID=152832-29-6, METLIN ID=1102 ] 152832-29-6 Mefenamic acid Metabolite (b-D-Glucopyranuronic acid, 1-[2-[[3-(hydroxymethyl)-2-methylphenyl]amino] + 433.1372 3.526 81.12 (434.1445, 11240.45)(435.1476, 2827.65) FindByMolecularFeature C21 H23 N O9 1
Mefexamide Mefexamide [ C15 H24 N2 O3, overall=85.97, db=85.97, CAS ID=1227-61-8, METLIN ID=43468 ] 1227-61-8 Mefexamide + 280.1789 4.173 85.97 (281.1861, 12864.31)(282.1892, 2388.27) FindByMolecularFeature C15 H24 N2 O3 1
Mefexamide +4.391 Mefexamide [ C15 H24 N2 O3, overall=43.20, db=43.20, CAS ID=1227-61-8, METLIN ID=43468 ] 1227-61-8 Mefexamide +4.391 + 280.1771 4.391 43.2 (303.1668, 2347.93)(281.1828, 1229.17) FindByMolecularFeature C15 H24 N2 O3 1
Mefloquine Mefloquine [ C17 H16 F6 N2 O, overall=72.33, db=72.33, CAS ID=53230-10-7, KEGG ID=C07633, METLIN ID=1104 ] 53230-10-7 Mefloquine - 438.1357 1.055 72.33 C07633 (437.1284, 6130.58)(438.1332, 1507.1)(419.1182, 1646.25) FindByMolecularFeature C17 H16 F6 N2 O 1
MeIQ +3.856 MeIQ [ C12 H12 N4, overall=47.14, db=47.14, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ +3.856 + 212.1058 3.856 47.14 C19254 (213.1128, 1310.46)(230.1397, 8751.32) FindByMolecularFeature C12 H12 N4 1
MeIQ +3.877 MeIQ [ C12 H12 N4, overall=76.02, db=76.02, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ +3.877 + 229.132 3.877 76.02 C19254 (230.1393, 39126.22)(231.1426, 6120.4)(232.1323, 2345.16) FindByMolecularFeature C12 H12 N4 1
MeIQ +4.183 MeIQ [ C12 H12 N4, overall=46.36, db=46.36, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ +4.183 + 212.106 4.183 46.36 C19254 (213.1148, 1801.85)(230.1395, 8669.56) FindByMolecularFeature C12 H12 N4 1
MeIQx +1.404 MeIQx [ C11 H11 N5, overall=73.03, db=73.03, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ] 77500-04-0 MeIQx +1.404 + 230.1272 1.404 73.03 C19255 (231.1345, 37209.63)(232.135, 6903.33) FindByMolecularFeature C11 H11 N5 1
Melithiazole E Melithiazole E [ C20 H26 N2 O4 S2, overall=38.33, db=38.33, KEGG ID=C15712, METLIN ID=71044 ] Melithiazole E + 444.113 14.248 38.33 C15712 (445.1203, 2358.01)(446.1211, 1070.02) FindByMolecularFeature C20 H26 N2 O4 S2 1
Mellitoxin Mellitoxin [ C15 H18 O7, overall=50.46, db=50.46, CAS ID=3484-46-6, KEGG ID=C09502, METLIN ID=67755 ] 3484-46-6 Mellitoxin + 327.1322 3.663 50.46 C09502 (328.1395, 4464.6)(329.1389, 1755.85) FindByMolecularFeature C15 H18 O7 1
Mepanipyrim Mepanipyrim [ C14 H13 N3, overall=65.36, db=65.36, CAS ID=110235-47-7, KEGG ID=C10919, METLIN ID=68688 ] 110235-47-7 Mepanipyrim - 283.1315 6.495 65.36 C10919 (282.1242, 3994.27)(283.1269, 1242.37) FindByMolecularFeature C14 H13 N3 1
Mepanipyrim +2.633 Mepanipyrim [ C14 H13 N3, overall=57.88, db=57.88, CAS ID=110235-47-7, KEGG ID=C10919, METLIN ID=68688 ] 110235-47-7 Mepanipyrim +2.633 + 240.1403 2.633 57.88 C10919 (241.1476, 10700.57)(242.1504, 2239.73) FindByMolecularFeature C14 H13 N3 1
Meperidine (pethidine) +5.171 Meperidine (pethidine) [ C15 H21 N O2, overall=66.31, db=66.31, CAS ID=57-42-1, KEGG ID=C07128, METLIN ID=1127 ] 57-42-1 Meperidine (pethidine) +5.171 + 247.1573 5.171 66.31 C07128 (248.1646, 6668.24)(249.1659, 1781.77) FindByMolecularFeature C15 H21 N O2 1
Meperidine N-oxide Meperidine N-oxide [ C15 H21 N O3, overall=58.71, db=58.71, CAS ID=13147-07-4, METLIN ID=1130 ] 13147-07-4 Meperidine N-oxide + 285.1333 0.923 58.71 (286.1405, 4914.64)(287.1452, 1686.74) FindByMolecularFeature C15 H21 N O3 1
Meperidinic acid Meperidinic acid [ C13 H17 N O2, overall=84.83, db=84.83, CAS ID=3627-48-3, METLIN ID=1129 ] 3627-48-3 Meperidinic acid + 241.1071 2.985 84.83 (242.1144, 12499.99)(243.1181, 1776.37) FindByMolecularFeature C13 H17 N O2 1
Meperidinic acid glucuronide Meperidinic acid glucuronide [ C19 H25 N O8, overall=45.46, db=45.46, CAS ID=71177-38-3, METLIN ID=1135 ] 71177-38-3 Meperidinic acid glucuronide + 395.1597 3.434 45.46 (396.1662, 1762.1)(413.195, 1395.14) FindByMolecularFeature C19 H25 N O8 1
Mercaptoacetyl-Phe-Leu Mercaptoacetyl-Phe-Leu [ C17 H24 N2 O4 S, overall=37.46, db=37.46, KEGG ID=C03292, METLIN ID=65949 ] Mercaptoacetyl-Phe-Leu + 165.0831 4.345 37.46 C03292 (188.0733, 1181.27)(353.1549, 2155.31) FindByMolecularFeature C17 H24 N2 O4 S 1
Mesaconitine -9.071 Mesaconitine [ C33 H45 N O11, overall=61.76, db=61.76, CAS ID=2752-64-9, KEGG ID=C08698, METLIN ID=67132 ] 2752-64-9 Mesaconitine -9.071 - 631.2965 9.071 61.76 C08698 (630.2888, 2426.59)(631.2818, 693.66)(676.295, 2609.59)(677.2992, 1094.81) FindByMolecularFeature C33 H45 N O11 1
Mesaconitine -9.243 Mesaconitine [ C33 H45 N O11, overall=37.76, db=37.76, CAS ID=2752-64-9, KEGG ID=C08698, METLIN ID=67132 ] 2752-64-9 Mesaconitine -9.243 - 677.3003 9.243 37.76 C08698 (676.293, 1883.72)(677.2954, 960.54) FindByMolecularFeature C33 H45 N O11 1
Mescaline +1.217 Mescaline [ C11 H17 N O3, overall=54.83, db=54.83, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline +1.217 + 211.1215 1.217 54.83 C06546 (212.1288, 9610.26)(213.127, 2502.37) FindByMolecularFeature C11 H17 N O3 1
Mescaline +6.805 Mescaline [ C11 H17 N O3, overall=43.31, db=43.31, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline +6.805 + 211.1218 6.805 43.31 C06546 (234.1106, 1904.69)(212.1291, 12644.03) FindByMolecularFeature C11 H17 N O3 1
Mesobilirubinogen +11.877 Mesobilirubinogen [ C33 H44 N4 O6, overall=47.50, db=47.50, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +11.877 + 592.3259 11.877 47.5 C05790 (615.3158, 1298.94)(593.3331, 4621.75) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898
Mesobilirubinogen +7.06 Mesobilirubinogen [ C33 H44 N4 O6, overall=57.45, db=57.45, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +7.06 + 592.326 7.06 57.45 C05790 (593.3333, 4213.56)(594.3389, 1670.1)(595.3468, 1213.88) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898
Mesobilirubinogen +8.349 Mesobilirubinogen [ C33 H44 N4 O6, overall=42.78, db=42.78, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +8.349 + 592.3255 8.349 42.78 C05790 (593.3328, 3351.33)(594.3401, 1618.13)(595.3488, 1677.83) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898
Mesobilirubinogen +9.122 Mesobilirubinogen [ C33 H44 N4 O6, overall=41.43, db=41.43, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +9.122 + 592.3264 9.122 41.43 C05790 (1207.633, 3712.82)(1208.6368, 3236.92)(1209.648, 5899.21)(1210.6515, 4082.62)(1211.658, 3761.38)(1212.6655, 1842.15)(593.3337, 392690.6)(594.3364, 154861.97)(595.3484, 288192.38)(596.3517, 103154.79)(597.3542, 22090.56)(598.3565, 2740.45)(599.3439, 1666.99) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898
Mesobilirubinogen +9.236 Mesobilirubinogen [ C33 H44 N4 O6, overall=97.43, db=97.43, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +9.236 + 614.3092 9.236 97.43 C05790 (615.3164, 359888.3)(616.3189, 140415.14)(617.3225, 36303.96)(618.3275, 7421.85) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898
Mesobilirubinogen -9.11 Mesobilirubinogen [ C33 H44 N4 O6, overall=51.82, db=51.82, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen -9.11 - 592.3247 9.11 51.82 C05790 (1183.6458, 1217.42)(1184.6477, 908.12)(1185.6576, 1237.16)(591.3174, 65993.66)(592.321, 25668.77)(593.3323, 52345.12)(594.3358, 15888.67)(595.3383, 4108.88) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898
Mesoporphyrin IX -11.767 Mesoporphyrin IX [ C34 H38 N4 O4, overall=47.34, db=47.34, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX -11.767 - 612.2907 11.767 47.34 (611.2834, 2104.41)(612.2852, 823.49) FindByMolecularFeature C34 H38 N4 O4 1 HMDB02379
Mesoporphyrin IX -11.975 Mesoporphyrin IX [ C34 H38 N4 O4, overall=47.44, db=47.44, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX -11.975 - 612.2902 11.975 47.44 (611.2829, 4611.72)(612.2872, 1958.64) FindByMolecularFeature C34 H38 N4 O4 1 HMDB02379
Mesoporphyrin IX -6.894 Mesoporphyrin IX [ C34 H38 N4 O4, overall=46.49, db=46.49, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX -6.894 - 612.29 6.894 46.49 (611.2827, 4871.08)(612.286, 1897.56) FindByMolecularFeature C34 H38 N4 O4 1 HMDB02379
Mesoporphyrin IX -7.733 Mesoporphyrin IX [ C34 H38 N4 O4, overall=70.53, db=70.53, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX -7.733 - 566.2895 7.733 70.53 (565.2823, 1617.78)(566.2866, 695.55) FindByMolecularFeature C34 H38 N4 O4 1 HMDB02379
Mesoporphyrin IX -8.035 Mesoporphyrin IX [ C34 H38 N4 O4, overall=74.49, db=74.49, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX -8.035 - 566.2895 8.035 74.49 (565.2823, 2467.42)(566.2863, 939.48) FindByMolecularFeature C34 H38 N4 O4 1 HMDB02379
Met Ala Met Ala [ C8 H16 N2 O3 S, overall=39.60, db=39.60, METLIN ID=23949 ] Met Ala + 110.0427 1.627 39.6 (128.0761, 1911.83)(238.1206, 2472.86) FindByMolecularFeature C8 H16 N2 O3 S 1
Met Arg Pro Met Arg Pro [ C16 H30 N6 O4 S, overall=69.84, db=69.84, METLIN ID=20097 ] Met Arg Pro - 448.211 7.262 69.84 (447.2037, 3430.92)(448.2075, 866.58)(449.2024, 1074.87) FindByMolecularFeature C16 H30 N6 O4 S 1
Met Asn His -3.026 Met Asn His [ C15 H24 N6 O5 S, overall=44.29, db=44.29, METLIN ID=23081 ] Met Asn His -3.026 - 400.1568 3.026 44.29 (399.1496, 1978.15)(445.155, 6389.36)(446.1586, 1161.75) FindByMolecularFeature C15 H24 N6 O5 S 1
Met Cys Lys Met Cys Lys [ C14 H28 N4 O4 S2, overall=57.99, db=57.99, METLIN ID=21845 ] Met Cys Lys - 426.1623 3.665 57.99 (425.1551, 8991.26)(426.1574, 1951.57) FindByMolecularFeature C14 H28 N4 O4 S2 1
Met Gln Gln Met Gln Gln [ C15 H27 N5 O6 S, overall=66.39, db=66.39, METLIN ID=20239 ] Met Gln Gln + 405.1694 6.306 66.39 (406.1767, 8956.51)(407.1798, 2135.82) FindByMolecularFeature C15 H27 N5 O6 S 1
Met Gly Cys Met Gly Cys [ C10 H19 N3 O4 S2, overall=41.74, db=41.74, METLIN ID=23548 ] Met Gly Cys + 309.0822 3.167 41.74 (310.0895, 4768.9)(311.0827, 1486.22) FindByMolecularFeature C10 H19 N3 O4 S2 1
Met Gly Tyr Met Gly Tyr [ C16 H23 N3 O5 S, overall=98.01, db=98.01, METLIN ID=18596 ] Met Gly Tyr + 386.1625 4.081 98.01 (387.1698, 55025.81)(388.1725, 11978.16)(389.1708, 4158.6) FindByMolecularFeature C16 H23 N3 O5 S 1
Met Met Met Met [ C10 H20 N2 O3 S2, overall=51.42, db=51.42, METLIN ID=23875 ] Met Met + 280.0933 3.314 51.42 (281.1006, 10470.52)(282.1032, 2453.71) FindByMolecularFeature C10 H20 N2 O3 S2 1
Met Met Arg Met Met Arg [ C16 H32 N6 O4 S2, overall=46.87, db=46.87, METLIN ID=21201 ] Met Met Arg + 453.2219 3.428 46.87 (454.2292, 3600.71)(455.2277, 1570.59) FindByMolecularFeature C16 H32 N6 O4 S2 1
Met Pro Met Met Pro Met [ C15 H27 N3 O4 S2, overall=44.05, db=44.05, METLIN ID=23080 ] Met Pro Met + 377.1433 0.937 44.05 (378.1505, 4433.49)(379.1656, 1320.1) FindByMolecularFeature C15 H27 N3 O4 S2 1
Met Tyr Leu Met Tyr Leu [ C20 H31 N3 O5 S, overall=61.03, db=61.03, METLIN ID=17439 ] Met Tyr Leu + 447.1824 4.358 61.03 (448.1897, 32336.4)(449.1932, 5529.23) FindByMolecularFeature C20 H31 N3 O5 S 1
Met-Abu-OH Met-Abu-OH [ C14 H18 N2 O6 S, overall=54.42, db=54.42, METLIN ID=65293 ] Met-Abu-OH - 342.0913 1.611 54.42 (341.084, 6488.37)(342.0836, 1175.86) FindByMolecularFeature C14 H18 N2 O6 S 1
Metabutethamine +1.576 Metabutethamine [ C13 H20 N2 O2, overall=97.21, db=97.21, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +1.576 + 236.1532 1.576 97.21 C17723 (237.1605, 90464.76)(238.1637, 13548.7)(239.166, 451.68) FindByMolecularFeature C13 H20 N2 O2 1
Metabutethamine +1.629 Metabutethamine [ C13 H20 N2 O2, overall=96.15, db=96.15, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +1.629 + 236.1534 1.629 96.15 C17723 (259.1442, 1396.77)(237.1607, 217214.52)(238.1639, 31587.49)(239.1652, 2606.32) FindByMolecularFeature C13 H20 N2 O2 1
Metabutethamine +2.992 Metabutethamine [ C13 H20 N2 O2, overall=57.41, db=57.41, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +2.992 + 236.1533 2.992 57.41 C17723 (237.1606, 8591.11)(238.1607, 2475.36) FindByMolecularFeature C13 H20 N2 O2 1
Metabutethamine +3.86 Metabutethamine [ C13 H20 N2 O2, overall=67.74, db=67.74, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +3.86 + 236.1529 3.86 67.74 C17723 (237.1602, 5642.02)(238.1618, 1408.12) FindByMolecularFeature C13 H20 N2 O2 1
Metabutethamine +3.882 Metabutethamine [ C13 H20 N2 O2, overall=46.35, db=46.35, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +3.882 + 254.1633 3.882 46.35 C17723 (237.1603, 5938.88)(255.1697, 1926.53) FindByMolecularFeature C13 H20 N2 O2 1
Metalaxyl +3.848 Metalaxyl [ C15 H21 N O4, overall=48.88, db=48.88, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +3.848 + 279.1486 3.848 48.88 C10947 (280.1559, 4205.24)(281.1498, 1511.59) FindByMolecularFeature C15 H21 N O4 1
Metalaxyl +3.974 Metalaxyl [ C15 H21 N O4, overall=47.12, db=47.12, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +3.974 + 279.1474 3.974 47.12 C10947 (262.144, 2323.75)(280.1547, 4279.98) FindByMolecularFeature C15 H21 N O4 1
Metalaxyl +4.737 Metalaxyl [ C15 H21 N O4, overall=80.57, db=80.57, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +4.737 + 296.1739 4.737 80.57 C10947 (297.1812, 12532.27)(298.185, 2698.46) FindByMolecularFeature C15 H21 N O4 1
Metalaxyl +5.02 Metalaxyl [ C15 H21 N O4, overall=95.11, db=95.11, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +5.02 + 279.1477 5.02 95.11 C10947 (280.155, 33079.58)(281.1577, 4927.32)(282.1578, 1335.61) FindByMolecularFeature C15 H21 N O4 1
Metalaxyl +5.496 Metalaxyl [ C15 H21 N O4, overall=51.69, db=51.69, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +5.496 + 279.1484 5.496 51.69 C10947 (280.1557, 9663.75)(281.1484, 2949.91) FindByMolecularFeature C15 H21 N O4 1
Metalaxyl-M +4.203 Metalaxyl-M [ C15 H21 N O4, overall=15.29, db=15.29, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ] 70630-17-0 Metalaxyl-M +4.203 + 279.1474 4.203 15.29 C18626 (302.1355, 1382.43)(297.1812, 16614.86)(298.1841, 2246.76)(299.1716, 13355.42)(300.1751, 2784.04)(301.1715, 868.02) FindByMolecularFeature C15 H21 N O4 1
Metalaxyl-M +4.486 Metalaxyl-M [ C15 H21 N O4, overall=72.01, db=72.01, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ] 70630-17-0 Metalaxyl-M +4.486 + 279.1478 4.486 72.01 C18626 (280.1563, 1768.28)(297.1814, 14263.92)(298.183, 3577.14) FindByMolecularFeature C15 H21 N O4 1
Metamitron +3.164 Metamitron [ C10 H10 N4 O, overall=85.96, db=85.96, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +3.164 + 202.0852 3.164 85.96 C10930 (185.0821, 7582.93)(186.0818, 1532.37)(427.1592, 1981.64)(203.0924, 18329.51)(204.0958, 2049.71) FindByMolecularFeature C10 H10 N4 O 1
Metamitron +4.581 Metamitron [ C10 H10 N4 O, overall=47.46, db=47.46, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +4.581 + 202.0853 4.581 47.46 C10930 (225.0745, 4971.35)(203.0927, 2823.6) FindByMolecularFeature C10 H10 N4 O 1
Metamitron +5.041 Metamitron [ C10 H10 N4 O, overall=47.46, db=47.46, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +5.041 + 202.0851 5.041 47.46 C10930 (225.0745, 6812.08)(220.1187, 3502.71) FindByMolecularFeature C10 H10 N4 O 1
Metanephrine Metanephrine [ C10 H15 N O3, overall=54.65, db=54.65, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ] 5001-33-2 Metanephrine + 197.1074 3.619 54.65 C05588 (198.1147, 4810.84)(199.1084, 1195.36) FindByMolecularFeature C10 H15 N O3 1 HMDB04063
Metanephrine +5.082 Metanephrine [ C10 H15 N O3, overall=41.70, db=41.70, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ] 5001-33-2 Metanephrine +5.082 + 197.1062 5.082 41.7 C05588 (180.1026, 2072.43)(198.1136, 5647.0) FindByMolecularFeature C10 H15 N O3 1 HMDB04063
Metanephrine +5.107 Metanephrine [ C10 H15 N O3, overall=42.65, db=42.65, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ] 5001-33-2 Metanephrine +5.107 + 180.0797 5.107 42.65 C05588 (198.1135, 4982.24)(378.1932, 2018.72) FindByMolecularFeature C10 H15 N O3 1 HMDB04063
Meteloidine +4.855 Meteloidine [ C13 H21 N O4, overall=52.87, db=52.87, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ] 526-13-6 Meteloidine +4.855 + 255.1488 4.855 52.87 C10861 (256.156, 6334.65)(257.1554, 1859.91)(273.1828, 1976.87) FindByMolecularFeature C13 H21 N O4 1
Methanesulfonic acid Methanesulfonic acid [ C H4 O3 S, overall=46.63, db=46.63, CAS ID=75-75-2, KEGG ID=C11145, METLIN ID=68873 ] 75-75-2 Methanesulfonic acid - 95.9876 0.913 46.63 C11145 (94.9802, 3174.47)(155.0016, 4802.33) FindByMolecularFeature C H4 O3 S 1
Methenolone Methenolone [ C20 H30 O2, overall=24.55, db=24.55, Lipid ID=LMST02020028, METLIN ID=41847 ] Methenolone + 302.2217 11.04 24.55 (303.2306, 1403.95)(320.2554, 6917.72) FindByMolecularFeature C20 H30 O2 1 LMST02020028
Methenolone +11.256 Methenolone [ C20 H30 O2, overall=61.99, db=61.99, Lipid ID=LMST02020028, METLIN ID=41847 ] Methenolone +11.256 + 302.2251 11.256 61.99 (303.2324, 4878.25)(304.2454, 1012.31) FindByMolecularFeature C20 H30 O2 1 LMST02020028
Methenolone +8.988 Methenolone [ C20 H30 O2, overall=69.52, db=69.52, Lipid ID=LMST02020028, METLIN ID=41847 ] Methenolone +8.988 + 302.2246 8.988 69.52 (303.2319, 2035.39)(304.2433, 429.47) FindByMolecularFeature C20 H30 O2 1 LMST02020028
Methicillin Methicillin [ C17 H20 N2 O6 S, overall=49.79, db=49.79, CAS ID=61-32-5, KEGG ID=C07177, METLIN ID=66601 ] 61-32-5 Methicillin - 426.1133 3.262 49.79 C07177 (425.106, 3323.39)(426.1089, 1179.35)(427.1026, 1142.99) FindByMolecularFeature C17 H20 N2 O6 S 1
Methiothepin Methiothepin [ C20 H24 N2 S2, overall=47.32, db=47.32, CAS ID=20229-30-5, METLIN ID=44645 ] 20229-30-5 Methiothepin + 356.1381 4.327 47.32 (357.1461, 1517.06)(374.1716, 2347.63) FindByMolecularFeature C20 H24 N2 S2 1
Methitural +4.717 Methitural [ C12 H20 N2 O2 S2, overall=98.07, db=98.07, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural +4.717 + 288.0971 4.717 98.07 C07558 (289.1044, 78899.3)(290.1073, 12885.35)(291.1019, 7610.59)(292.1091, 706.39) FindByMolecularFeature C12 H20 N2 O2 S2 1
Methitural -1.614 Methitural [ C12 H20 N2 O2 S2, overall=66.62, db=66.62, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural -1.614 - 348.1174 1.614 66.62 C07558 (347.1101, 7685.95)(348.113, 1552.28)(349.106, 4343.82) FindByMolecularFeature C12 H20 N2 O2 S2 1
Methitural -3.161 Methitural [ C12 H20 N2 O2 S2, overall=64.46, db=64.46, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural -3.161 - 348.1174 3.161 64.46 C07558 (347.1101, 3305.85)(348.1102, 763.03)(349.1084, 1269.27) FindByMolecularFeature C12 H20 N2 O2 S2 1
Methitural -4.706 Methitural [ C12 H20 N2 O2 S2, overall=90.91, db=90.91, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural -4.706 - 288.0955 4.706 90.91 C07558 (287.0882, 5008.93)(288.0913, 922.23)(289.084, 538.0) FindByMolecularFeature C12 H20 N2 O2 S2 1
Methocarbamol +4.77 Methocarbamol [ C11 H15 N O5, overall=41.38, db=41.38, METLIN ID=43251 ] Methocarbamol +4.77 + 241.097 4.77 41.38 (224.0937, 1916.57)(264.0855, 2238.21)(242.1048, 1776.01) FindByMolecularFeature C11 H15 N O5 1
Methoprotryne Methoprotryne [ C11 H21 N5 O S, overall=58.55, db=58.55, CAS ID=841-06-5, KEGG ID=C19104, METLIN ID=72846 ] 841-06-5 Methoprotryne + 293.128 3.325 58.55 C19104 (294.1353, 4571.95)(295.1381, 1834.33) FindByMolecularFeature C11 H21 N5 O S 1
Methoxyfenozide Methoxyfenozide [ C22 H28 N2 O3, overall=57.45, db=57.45, CAS ID=161050-58-4, KEGG ID=C18525, METLIN ID=72331 ] 161050-58-4 Methoxyfenozide + 385.2358 5.66 57.45 C18525 (386.2431, 50357.06)(387.2446, 2847.57) FindByMolecularFeature C22 H28 N2 O3 1
methyl 2-benzamidoacetate methyl 2-benzamidoacetate [ C10 H11 N O3, overall=39.52, db=39.52, CAS ID=1205-08-9, METLIN ID=24095, HMP ID=HMDB00859 ] 1205-08-9 methyl 2-benzamidoacetate + 193.0759 1.339 39.52 (194.0825, 2741.49)(211.1116, 1309.84) FindByMolecularFeature C10 H11 N O3 1 HMDB00859
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +5.336 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=43.19, db=43.19, Lipid ID=LMFA01050151, METLIN ID=74529 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +5.336 + 327.208 5.336 43.19 (328.2152, 30906.95)(329.2174, 2883.38) FindByMolecularFeature C17 H26 O5 1 LMFA01050151
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +9.676 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=98.86, db=98.86, Lipid ID=LMFA01050151, METLIN ID=74529 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate +9.676 + 332.1603 9.676 98.86 (333.1675, 72974.62)(334.1714, 13580.99)(335.1756, 2182.8) FindByMolecularFeature C17 H26 O5 1 LMFA01050151
methyl 9,12-dihydroxy-13-oxo-10-octadecenoate methyl 9,12-dihydroxy-13-oxo-10-octadecenoate [ C19 H34 O5, overall=43.00, db=43.00, Lipid ID=LMFA01050149, METLIN ID=74527 ] methyl 9,12-dihydroxy-13-oxo-10-octadecenoate + 342.2422 11.489 43 (365.2319, 1815.24)(360.2757, 3152.34) FindByMolecularFeature C19 H34 O5 1 LMFA01050149
methyl 9,12-dihydroxy-13-oxo-10-octadecenoate +11.543 methyl 9,12-dihydroxy-13-oxo-10-octadecenoate [ C19 H34 O5, overall=64.28, db=64.28, Lipid ID=LMFA01050149, METLIN ID=74527 ] methyl 9,12-dihydroxy-13-oxo-10-octadecenoate +11.543 + 342.2401 11.543 64.28 (365.228, 2249.28)(360.2744, 5188.07)(361.2755, 1670.39) FindByMolecularFeature C19 H34 O5 1 LMFA01050149
Methyl acetate -1.858 Methyl acetate [ C3 H6 O2, overall=59.00, db=59.00, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ] 79-20-9 Methyl acetate -1.858 - 74.0391 1.858 59 C17530 (73.0318, 13382.62)(74.0347, 632.93) FindByMolecularFeature C3 H6 O2 1
Methyl acetyl ricinoleate +12.089 Methyl acetyl ricinoleate [ C21 H38 O4, overall=82.39, db=82.39, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ] 140-03-4 Methyl acetyl ricinoleate +12.089 + 354.2777 12.089 82.39 C12280 (355.285, 6391.03)(356.2881, 1570.3) FindByMolecularFeature C21 H38 O4 1
Methyl Gamboginate Methyl Gamboginate [ C39 H47 Cl O7, overall=47.36, db=47.36, CAS ID=, METLIN ID=44534 ] Methyl Gamboginate - 708.3093 4.331 47.36 (707.302, 3814.59)(708.3063, 1636.24) FindByMolecularFeature C39 H47 Cl O7 1
Methyl jasmonate Methyl jasmonate [ C13 H20 O3, overall=83.20, db=83.20, Lipid ID=LMFA02020010, CAS ID=39924-52-2, KEGG ID=C11512, METLIN ID=3361 ] 39924-52-2 Methyl jasmonate + 246.1223 2.442 83.2 C11512 (247.1295, 11490.07)(248.1334, 1668.42) FindByMolecularFeature C13 H20 O3 1 LMFA02020010
Methyl Orsellinate -5.096 Methyl Orsellinate [ C9 H10 O4, overall=84.72, db=84.72, CAS ID=3187-58-4, METLIN ID=44470 ] 3187-58-4 Methyl Orsellinate -5.096 - 182.0576 5.096 84.72 (181.0503, 13309.37)(182.0542, 1628.54) FindByMolecularFeature C9 H10 O4 1
Methyl oxalate +1.843 Methyl oxalate [ C4 H6 O4, overall=46.96, db=46.96, CAS ID=553-90-2, KEGG ID=C10900, METLIN ID=68670 ] 553-90-2 Methyl oxalate +1.843 + 118.0269 1.843 46.96 C10900 (119.0342, 3604.48)(136.0608, 3268.49) FindByMolecularFeature C4 H6 O4 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=32.79, db=32.79, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside + 357.1623 1.626 32.79 C04698 (358.1696, 2703.35)(359.1752, 2178.2)(360.1686, 4248.34) FindByMolecularFeature C13 H24 O10 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +0.931 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=44.46, db=44.46, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +0.931 + 340.1361 0.931 44.46 C04698 (363.1262, 4187.5)(341.1432, 16872.56) FindByMolecularFeature C13 H24 O10 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +4.809 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=47.40, db=47.40, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +4.809 + 357.1613 4.809 47.4 C04698 (358.1685, 6168.48)(359.169, 1999.92)(360.1762, 1460.39) FindByMolecularFeature C13 H24 O10 1
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside -0.925 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=60.14, db=60.14, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside -0.925 - 340.1345 0.925 60.14 C04698 (339.1278, 4744.39)(340.1297, 1019.27)(385.1313, 1874.68) FindByMolecularFeature C13 H24 O10 1
Methyldopate +1.618 Methyldopate [ C12 H17 N O4, overall=46.20, db=46.20, CAS ID=, METLIN ID=43257 ] Methyldopate +1.618 + 239.1178 1.618 46.2 (240.1251, 6450.01)(241.1261, 2702.29) FindByMolecularFeature C12 H17 N O4 1
Methyldopate +3.876 Methyldopate [ C12 H17 N O4, overall=51.78, db=51.78, CAS ID=, METLIN ID=43257 ] Methyldopate +3.876 + 239.1166 3.876 51.78 (240.1239, 8847.77)(241.1202, 2558.07) FindByMolecularFeature C12 H17 N O4 1
Methyldopate -4.085 Methyldopate [ C12 H17 N O4, overall=58.40, db=58.40, CAS ID=, METLIN ID=43257 ] Methyldopate -4.085 - 285.1211 4.085 58.4 (284.1138, 4243.73)(285.1145, 1148.98) FindByMolecularFeature C12 H17 N O4 1
Methylmethionine sulfonium salt +3.107 Methylmethionine sulfonium salt [ C6 H14 N O2 S, overall=33.59, db=33.59, CAS ID=1115-84-0, KEGG ID=C04078, METLIN ID=66110 ] 1115-84-0 Methylmethionine sulfonium salt +3.107 + 163.0687 3.107 33.59 C04078 (164.0757, 1883.95)(344.1721, 1092.11) FindByMolecularFeature C6 H14 N O2 S 1
Methylphenidate Methylphenidate [ C14 H19 N O2, overall=75.86, db=75.86, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ] 113-45-1 Methylphenidate + 255.1227 4.65 75.86 C07196 (256.13, 7418.21)(257.1338, 1636.38) FindByMolecularFeature C14 H19 N O2 1
Methylphenidate +3.175 Methylphenidate [ C14 H19 N O2, overall=72.64, db=72.64, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ] 113-45-1 Methylphenidate +3.175 + 255.1224 3.175 72.64 C07196 (256.1297, 30225.24)(257.1368, 6080.35) FindByMolecularFeature C14 H19 N O2 1
Methylphenidate +4.716 Methylphenidate [ C14 H19 N O2, overall=70.69, db=70.69, CAS ID=113-45-1, KEGG ID=C07196, METLIN ID=1227 ] 113-45-1 Methylphenidate +4.716 + 233.1419 4.716 70.69 C07196 (234.1491, 6000.76)(235.1499, 1357.12) FindByMolecularFeature C14 H19 N O2 1
Methylprednisolone succinate Methylprednisolone succinate [ C26 H34 O8, overall=91.17, db=91.17, CAS ID=2921-57-5, KEGG ID=C07907, METLIN ID=1235 ] 2921-57-5 Methylprednisolone succinate - 474.2237 7.506 91.17 C07907 (473.2165, 23313.96)(474.2202, 7750.67)(475.2226, 1166.14) FindByMolecularFeature C26 H34 O8 1
Methylsuccinic acid -1.653 Methylsuccinic acid [ C5 H8 O4, overall=46.70, db=46.70, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ] 498-21-5 Methylsuccinic acid -1.653 - 132.0416 1.653 46.7 C08645 (323.0964, 1097.89)(131.0346, 1526.86) FindByMolecularFeature C5 H8 O4 1 HMDB01844 LMFA01170119
Methylsynephrine Methylsynephrine [ C10 H15 N O2, overall=58.60, db=58.60, METLIN ID=84982 ] Methylsynephrine + 181.1106 1.34 58.6 (182.1179, 4546.94)(183.1203, 1543.15) FindByMolecularFeature C10 H15 N O2 1
Methylthiobenzoylglycine Methylthiobenzoylglycine [ C9 H9 N O3 S, overall=96.54, db=96.54, CAS ID=, METLIN ID=2540 ] Methylthiobenzoylglycine + 211.031 1.722 96.54 (212.0383, 40134.56)(213.0413, 5131.08)(214.0361, 2170.5) FindByMolecularFeature C9 H9 N O3 S 1
Methylthiobenzoylglycine +1.792 Methylthiobenzoylglycine [ C9 H9 N O3 S, overall=95.27, db=95.27, CAS ID=, METLIN ID=2540 ] Methylthiobenzoylglycine +1.792 + 211.0311 1.792 95.27 (212.0383, 40749.27)(213.0419, 5141.37)(214.0364, 2196.18) FindByMolecularFeature C9 H9 N O3 S 1
Methylthiouracil Methylthiouracil [ C5 H6 N2 O S, overall=82.25, db=82.25, CAS ID=56-04-2, KEGG ID=C19265, METLIN ID=44256 ] 56-04-2 Methylthiouracil + 159.0473 3.24 82.25 C19265 (142.0434, 12693.76)(160.0547, 37270.52)(161.0601, 3763.42)(162.05, 2163.95) FindByMolecularFeature C5 H6 N2 O S 1
Metochlopramide +3.584 Metochlopramide [ C14 H22 Cl N3 O2, overall=48.59, db=48.59, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ] 364-62-5 Metochlopramide +3.584 + 299.1391 3.584 48.59 C07868 (300.1464, 5213.82)(301.1548, 2176.23) FindByMolecularFeature C14 H22 Cl N3 O2 1
Metochlopramide +6.628 Metochlopramide [ C14 H22 Cl N3 O2, overall=56.38, db=56.38, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ] 364-62-5 Metochlopramide +6.628 + 316.1679 6.628 56.38 C07868 (317.1752, 16726.48)(318.1785, 4203.55)(319.1664, 14847.71)(320.1712, 3399.29) FindByMolecularFeature C14 H22 Cl N3 O2 1
Metoprolol acid Metoprolol acid [ C14 H21 N O4, overall=76.72, db=76.72, CAS ID=56392-14-4, METLIN ID=1254 ] 56392-14-4 Metoprolol acid + 289.1278 2.433 76.72 (290.1351, 9412.17)(291.1381, 1873.65) FindByMolecularFeature C14 H21 N O4 1
Metoprolol acid +1.269 Metoprolol acid [ C14 H21 N O4, overall=79.60, db=79.60, CAS ID=56392-14-4, METLIN ID=1254 ] 56392-14-4 Metoprolol acid +1.269 + 307.1386 1.269 79.6 (290.1353, 15861.45)(291.1414, 2758.11)(292.1401, 1428.66)(308.1462, 1360.25) FindByMolecularFeature C14 H21 N O4 1
Metoprolol acid +3.82 Metoprolol acid [ C14 H21 N O4, overall=60.73, db=60.73, CAS ID=56392-14-4, METLIN ID=1254 ] 56392-14-4 Metoprolol acid +3.82 + 289.1309 3.82 60.73 (290.1381, 5249.51)(291.1414, 1753.36)(292.1293, 1419.04) FindByMolecularFeature C14 H21 N O4 1
Metribuzin Metribuzin [ C8 H14 N4 O S, overall=29.13, db=29.13, CAS ID=21087-64-9, KEGG ID=C14332, METLIN ID=69972 ] 21087-64-9 Metribuzin + 214.0909 3.431 29.13 C14332 (232.1249, 1653.34)(446.2153, 1618.11) FindByMolecularFeature C8 H14 N4 O S 1
Mexacarbate +3.606 Mexacarbate [ C12 H18 N2 O2, overall=36.57, db=36.57, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate +3.606 + 222.1376 3.606 36.57 C18952 (223.1449, 20544.61)(224.138, 7644.42) FindByMolecularFeature C12 H18 N2 O2 1
Mexacarbate +3.609 Mexacarbate [ C12 H18 N2 O2, overall=46.52, db=46.52, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate +3.609 + 111.0686 3.609 46.52 C18952 (112.0756, 3089.3)(223.1446, 14160.26) FindByMolecularFeature C12 H18 N2 O2 1
Mezerein Mezerein [ C38 H38 O10, overall=62.98, db=62.98, CAS ID=34807-41-5, KEGG ID=C09134, METLIN ID=67456 ] 34807-41-5 Mezerein - 714.2697 3.722 62.98 C09134 (713.2625, 3162.53)(714.2672, 662.77)(715.263, 884.63) FindByMolecularFeature C38 H38 O10 1
Mezerein -3.95 Mezerein [ C38 H38 O10, overall=63.76, db=63.76, CAS ID=34807-41-5, KEGG ID=C09134, METLIN ID=67456 ] 34807-41-5 Mezerein -3.95 - 714.2703 3.95 63.76 C09134 (713.2631, 3111.91)(714.2667, 1377.99)(715.2634, 1671.74) FindByMolecularFeature C38 H38 O10 1
MG(16:0/0:0/0:0)[rac] -13.109 MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=75.22, db=75.22, Lipid ID=LMGL01010001, METLIN ID=75555 ] MG(16:0/0:0/0:0)[rac] -13.109 - 376.2816 13.109 75.22 (375.2743, 2915.77)(376.2781, 815.41) FindByMolecularFeature C19 H38 O4 1 LMGL01010001
MGDG-O(16:3(7Z,10Z,13Z)) MGDG-O(16:3(7Z,10Z,13Z)) [ C43 H68 O11, overall=32.22, db=32.22, Lipid ID=LMGL05010027, METLIN ID=75585 ] MGDG-O(16:3(7Z,10Z,13Z)) + 760.4818 0.901 32.22 (783.4729, 6913.23)(778.5139, 8179.35) FindByMolecularFeature C43 H68 O11 1 LMGL05010027
M-Hydroxydesmethylgliquidone M-Hydroxydesmethylgliquidone [ C26 H31 N3 O7 S, overall=54.73, db=54.73, CAS ID=58523-24-3, METLIN ID=3126 ] 58523-24-3 M-Hydroxydesmethylgliquidone - 575.1931 10.002 54.73 (574.1858, 2897.4)(575.1872, 1695.87) FindByMolecularFeature C26 H31 N3 O7 S 1
Miconazole -4.637 Miconazole [ C18 H14 Cl4 N2 O, overall=67.46, db=67.46, CAS ID=22916-47-8, KEGG ID=C07223, METLIN ID=1283 ] 22916-47-8 Miconazole -4.637 - 413.9853 4.637 67.46 C07223 (412.978, 8266.57)(413.9798, 1516.35)(414.9751, 1015.58) FindByMolecularFeature C18 H14 Cl4 N2 O 1
Microcystin RA Microcystin RA [ C46 H68 N10 O12, overall=51.47, db=51.47, KEGG ID=C19996, METLIN ID=73481 ] Microcystin RA - 952.498 9.236 51.47 C19996 (951.4907, 2029.43)(952.4945, 1243.0) FindByMolecularFeature C46 H68 N10 O12 1
Microlenin -7.757 Microlenin [ C29 H34 O7, overall=69.34, db=69.34, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -7.757 - 540.2348 7.757 69.34 C09510 (539.2275, 2968.15)(540.2316, 1161.27) FindByMolecularFeature C29 H34 O7 1
Micropine Micropine [ C16 H27 N O2, overall=58.55, db=58.55, Lipid ID=LMSP01080050, METLIN ID=53950 ] Micropine + 282.2315 5.205 58.55 (283.2388, 23894.93)(284.234, 4546.77)(285.2359, 2794.87) FindByMolecularFeature C16 H27 N O2 1 LMSP01080050
Micropine +6.037 Micropine [ C16 H27 N O2, overall=72.27, db=72.27, Lipid ID=LMSP01080050, METLIN ID=53950 ] Micropine +6.037 + 282.2315 6.037 72.27 (283.2388, 21625.68)(284.2424, 2336.48) FindByMolecularFeature C16 H27 N O2 1 LMSP01080050
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- -6.391 MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=80.95, db=80.95, CAS ID=, METLIN ID=1766 ] MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- -6.391 - 388.1848 6.391 80.95 (387.1775, 4897.68)(388.182, 1038.75) FindByMolecularFeature C17 H28 N2 O8 1
MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27 MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27 [ C21 H30 O3, overall=57.78, db=57.78, Lipid ID=LMST03020003, METLIN ID=41944 ] MID41944:1?-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1?-hydroxy-20-oxo-22,23,24,25,26,27 + 352.2042 4.666 57.78 (353.2115, 5222.43)(354.2128, 1576.61) FindByMolecularFeature C21 H30 O3 1 LMST03020003
MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26 MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26 [ C25 H40 O4 S, overall=64.69, db=64.69, Lipid ID=LMST03020031, METLIN ID=41972 ] MID41972:1?-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-methylsulfonyl-25,26 - 482.2715 9.066 64.69 (481.2642, 2465.31)(482.2661, 812.79) FindByMolecularFeature C25 H40 O4 S 1 LMST03020031
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=63.59, db=63.59, Lipid ID=LMST03020071, METLIN ID=42011 ] MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp + 434.2946 9.874 63.59 (435.3013, 7482.6)(436.317, 2280.38)(452.3326, 1565.43) FindByMolecularFeature C26 H43 O3 P 1 LMST03020071
MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 [ C27 H31 F7 O2, overall=57.82, db=57.82, Lipid ID=LMST03020076, METLIN ID=42016 ] MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 + 520.224 7.387 57.82 (521.2313, 5259.99)(522.2363, 1869.73) FindByMolecularFeature C27 H31 F7 O2 1 LMST03020076
MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.375 MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 [ C27 H31 F7 O2, overall=90.00, db=90.00, Lipid ID=LMST03020076, METLIN ID=42016 ] MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.375 - 520.2225 7.375 90 (519.2153, 12050.04)(520.2193, 3613.26)(521.2184, 1047.83) FindByMolecularFeature C27 H31 F7 O2 1 LMST03020076
MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.494 MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 [ C27 H31 F7 O2, overall=72.80, db=72.80, Lipid ID=LMST03020076, METLIN ID=42016 ] MID42016:1?,26,26,26,27,27,27-heptafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1?,26 -7.494 - 520.2225 7.494 72.8 (519.2153, 7335.59)(520.2182, 2630.04) FindByMolecularFeature C27 H31 F7 O2 1 LMST03020076
MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd -13.594 MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd [ C27 H40 O3, overall=70.09, db=70.09, Lipid ID=LMST03020105, METLIN ID=42045 ] MID42045:(22E)-(24R)-1?,24-dihydroxy-26,27-cyclo-22,23-didehydrovitamin D3 / (22E)-(24R)-1?,24-dihyd -13.594 - 458.3047 13.594 70.09 (457.2974, 2652.89)(458.3021, 867.33) FindByMolecularFeature C27 H40 O3 1 LMST03020105
MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych [ C27 H42 O2, overall=30.71, db=30.71, Lipid ID=LMST03020154, METLIN ID=42092 ] MID42092:1?,25-dihydroxy-9,11-didehydro-3-deoxyvitamin D3 / 1?,25-dihydroxy-9,11-didehydro-3-deoxych + 420.2978 9.849 30.71 (403.2947, 1893.58)(421.3049, 2714.17) FindByMolecularFeature C27 H42 O2 1 LMST03020154
MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t [ C29 H42 O4, overall=74.19, db=74.19, Lipid ID=LMST03020393, METLIN ID=42324 ] MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t + 471.3355 7.403 74.19 (472.3428, 3180.02)(473.3465, 1177.12) FindByMolecularFeature C29 H42 O4 1 LMST03020393
MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t +7.881 MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t [ C29 H42 O4, overall=46.39, db=46.39, Lipid ID=LMST03020393, METLIN ID=42324 ] MID42324:24a,24b-epoxy-23-tetradehydro-24a,24b-dihomo-1?,25-dihydroxyvitamin D3 / 24a,24b-epoxy-23-t +7.881 + 489.3454 7.881 46.39 (472.3414, 2487.02)(490.3534, 2253.6) FindByMolecularFeature C29 H42 O4 1 LMST03020393
MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 [ C29 H44 O4, overall=72.03, db=72.03, Lipid ID=LMST03020398, METLIN ID=42329 ] MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 - 502.3278 10.026 72.03 (501.3205, 8431.83)(502.3243, 2897.68) FindByMolecularFeature C29 H44 O4 1 LMST03020398
MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6, MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6, [ C35 H49 N3 O3, overall=46.14, db=46.14, Lipid ID=LMST03020537, METLIN ID=42465 ] MID42465:(6S)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct / (6S)-cholecalciferol 6, + 581.357 6.446 46.14 (582.3643, 12506.6)(583.3643, 2780.81) FindByMolecularFeature C35 H49 N3 O3 1 LMST03020537
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=56.02, db=56.02, 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 + 562.344 5.994 56.02 (563.3513, 39092.05)(564.3552, 7918.12) FindByMolecularFeature C37 H48 O3 1 LMST03020543
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=27.64, db=27.64, Lipid ID=LMST03020050, METLIN ID=57897 ] MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr - 434.2821 9.372 27.64 (433.2747, 1236.1)(479.2804, 1891.31) FindByMolecularFeature C26 H42 O3 S 1 LMST03020050
MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr -9.888 MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr [ C26 H42 O3 S, overall=49.82, db=49.82, Lipid ID=LMST03020050, METLIN ID=57897 ] MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr -9.888 - 434.2833 9.888 49.82 (433.2758, 2002.08)(434.2772, 667.37)(479.2821, 1070.62) FindByMolecularFeature C26 H42 O3 S 1 LMST03020050
MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m [ C32 H55 N O26, overall=61.54, db=61.54, KEGG ID=C04923, METLIN ID=66280 ] MID66280:1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-m - 947.3343 0.89 61.54 C04923 (946.3304, 1706.23)(947.3169, 1512.35)(948.3056, 1543.27)(928.3146, 3867.0)(929.3214, 2102.78)(930.3139, 3324.73)(931.3266, 1540.47) FindByMolecularFeature C32 H55 N O26 1
MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc [ C57 H96 O28, overall=52.70, db=52.70, Lipid ID=LMST01080069, METLIN ID=84220 ] MID84220:(25R)-5alpha-spirostan-3beta,6alpha,23S-triol 3-O-alpha-L-rhamnopyranosyl-(1-3)-beta-D-gluc + 1228.6144 9.211 52.7 (1251.604, 1313.49)(1229.6217, 4868.96)(1230.6232, 3506.13)(1231.6313, 3167.13) FindByMolecularFeature C57 H96 O28 1 LMST01080069
Midodrine +3.65 Midodrine [ C12 H18 N2 O4, overall=73.46, db=73.46, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine +3.65 + 254.1254 3.65 73.46 C07890 (255.1327, 21131.6)(256.1352, 4018.44) FindByMolecularFeature C12 H18 N2 O4 1
Militarinone B Militarinone B [ C26 H33 N O5, overall=98.21, db=98.21, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B + 456.2622 5.996 98.21 C12334 (457.2695, 38359.0)(458.2736, 11065.9)(459.2759, 2684.79) FindByMolecularFeature C26 H33 N O5 1
Militarinone B +6.217 Militarinone B [ C26 H33 N O5, overall=77.32, db=77.32, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B +6.217 + 456.2626 6.217 77.32 C12334 (457.2699, 6295.94)(458.2728, 2108.56) FindByMolecularFeature C26 H33 N O5 1
Militarinone B +6.748 Militarinone B [ C26 H33 N O5, overall=99.44, db=99.44, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B +6.748 + 456.2628 6.748 99.44 C12334 (457.27, 41538.54)(458.2732, 12574.68)(459.2755, 2423.27) FindByMolecularFeature C26 H33 N O5 1
Militarinone B +6.799 Militarinone B [ C26 H33 N O5, overall=99.40, db=99.40, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B +6.799 + 456.2627 6.799 99.4 C12334 (457.27, 156372.06)(458.2736, 45164.31)(459.2759, 7956.67) FindByMolecularFeature C26 H33 N O5 1
Militarinone B +7.231 Militarinone B [ C26 H33 N O5, overall=79.76, db=79.76, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B +7.231 + 456.2619 7.231 79.76 C12334 (457.2692, 9320.47)(458.2727, 2855.7) FindByMolecularFeature C26 H33 N O5 1
Militarinone B +7.713 Militarinone B [ C26 H33 N O5, overall=99.46, db=99.46, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B +7.713 + 456.2624 7.713 99.46 C12334 (457.2697, 58147.04)(458.2726, 17472.29)(459.2748, 3352.55) FindByMolecularFeature C26 H33 N O5 1
Millettin Millettin [ C25 H22 O6, overall=56.41, db=56.41, Lipid ID=LMPK12160010, METLIN ID=53189 ] Millettin + 435.1713 5.42 56.41 (436.1786, 10631.52)(437.1845, 3096.18)(438.185, 1508.06) FindByMolecularFeature C25 H22 O6 1 LMPK12160010
Minabeolide-2 +6.574 Minabeolide-2 [ C29 H38 O5, overall=59.12, db=59.12, Lipid ID=LMST01160003, METLIN ID=84270 ] Minabeolide-2 +6.574 + 488.2515 6.574 59.12 (489.2588, 3378.31)(490.2629, 1429.09) FindByMolecularFeature C29 H38 O5 1 LMST01160003
Minoxidil Minoxidil [ C9 H15 N5 O, overall=66.73, db=66.73, CAS ID=38304-91-5, KEGG ID=C07226, METLIN ID=1315 ] 38304-91-5 Minoxidil + 209.128 0.927 66.73 C07226 (210.1353, 15160.13)(211.1406, 2784.41) FindByMolecularFeature C9 H15 N5 O 1
Minoxidil +1.336 Minoxidil [ C9 H15 N5 O, overall=76.32, db=76.32, CAS ID=38304-91-5, KEGG ID=C07226, METLIN ID=1315 ] 38304-91-5 Minoxidil +1.336 + 226.1537 1.336 76.32 C07226 (227.161, 12969.22)(228.1644, 2360.7) FindByMolecularFeature C9 H15 N5 O 1
Mirasan Mirasan [ C13 H21 Cl N2, overall=27.83, db=27.83, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ] 2519-75-7 Mirasan + 240.1367 9.909 27.83 C11716 (241.1435, 1555.94)(258.1707, 2810.31) FindByMolecularFeature C13 H21 Cl N2 1
Mirasan +6.254 Mirasan [ C13 H21 Cl N2, overall=24.20, db=24.20, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ] 2519-75-7 Mirasan +6.254 + 275.1739 6.254 24.2 C11716 (258.1704, 3713.82)(276.1823, 947.92) FindByMolecularFeature C13 H21 Cl N2 1
Mitoxantrone dicarboxylic acid Mitoxantrone dicarboxylic acid [ C22 H24 N4 O8, overall=37.88, db=37.88, CAS ID=97729-57-2, METLIN ID=752 ] 97729-57-2 Mitoxantrone dicarboxylic acid + 489.1843 1.625 37.88 (490.1916, 3001.71)(491.1904, 1397.04) FindByMolecularFeature C22 H24 N4 O8 1
Mitragynine +6.698 Mitragynine [ C23 H30 N2 O4, overall=83.02, db=83.02, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ] 4098-40-2 Mitragynine +6.698 + 398.2208 6.698 83.02 C09226 (399.2281, 11816.09)(400.231, 3084.26) FindByMolecularFeature C23 H30 N2 O4 1
MK 886 MK 886 [ C27 H34 Cl N O2 S, overall=37.67, db=37.67, CAS ID=118427-55-7, METLIN ID=45383 ] 118427-55-7 MK 886 + 471.2015 6.001 37.67 (494.1901, 1444.46)(472.2094, 1661.38) FindByMolecularFeature C27 H34 Cl N O2 S 1
MK 886 +5.136 MK 886 [ C27 H34 Cl N O2 S, overall=61.96, db=61.96, CAS ID=118427-55-7, METLIN ID=45383 ] 118427-55-7 MK 886 +5.136 + 488.2274 5.136 61.96 (489.2347, 61333.05)(490.2383, 16971.02)(491.2401, 3626.41) FindByMolecularFeature C27 H34 Cl N O2 S 1
MK 886 +5.413 MK 886 [ C27 H34 Cl N O2 S, overall=61.24, db=61.24, CAS ID=118427-55-7, METLIN ID=45383 ] 118427-55-7 MK 886 +5.413 + 488.2276 5.413 61.24 (489.2349, 22509.14)(490.2379, 7218.82)(491.2396, 1561.6) FindByMolecularFeature C27 H34 Cl N O2 S 1
Moclobemide Moclobemide [ C13 H17 Cl N2 O2, overall=46.73, db=46.73, CAS ID=71320-77-9, METLIN ID=1330 ] 71320-77-9 Moclobemide + 285.1245 1.345 46.73 (268.1222, 1718.91)(286.1312, 2499.48) FindByMolecularFeature C13 H17 Cl N2 O2 1
Moclobemide +4.054 Moclobemide [ C13 H17 Cl N2 O2, overall=45.63, db=45.63, CAS ID=71320-77-9, METLIN ID=1330 ] 71320-77-9 Moclobemide +4.054 + 268.0991 4.054 45.63 (291.0878, 2370.82)(286.1337, 1573.84) FindByMolecularFeature C13 H17 Cl N2 O2 1
Molephantin Molephantin [ C19 H22 O6, overall=16.51, db=16.51, CAS ID=50656-66-1, KEGG ID=C09512, METLIN ID=67764 ] 50656-66-1 Molephantin + 346.1425 6.461 16.51 C09512 (369.1304, 3505.46)(364.1771, 4588.03)(365.1894, 2073.64) FindByMolecularFeature C19 H22 O6 1
Monocrotaline +3.514 Monocrotaline [ C16 H23 N O6, overall=65.51, db=65.51, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +3.514 + 342.1791 3.514 65.51 C10350 (343.1863, 8985.87)(344.1881, 2706.64) FindByMolecularFeature C16 H23 N O6 1
Monocrotaline +3.53 Monocrotaline [ C16 H23 N O6, overall=65.84, db=65.84, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +3.53 + 325.1545 3.53 65.84 C10350 (326.1618, 6554.33)(327.1647, 1623.51) FindByMolecularFeature C16 H23 N O6 1
Monocrotaline +3.695 Monocrotaline [ C16 H23 N O6, overall=57.37, db=57.37, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +3.695 + 325.1547 3.695 57.37 C10350 (326.162, 10966.91)(327.1648, 3124.63) FindByMolecularFeature C16 H23 N O6 1
Monocrotaline +3.726 Monocrotaline [ C16 H23 N O6, overall=65.20, db=65.20, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +3.726 + 342.1786 3.726 65.2 C10350 (343.1859, 5718.71)(344.188, 1719.14) FindByMolecularFeature C16 H23 N O6 1
monodeallydihydroxyalmitrine monodeallydihydroxyalmitrine [ C23 H27 F2 N7 O2, overall=33.50, db=33.50, CAS ID=118448-56-9, METLIN ID=927 ] 118448-56-9 monodeallydihydroxyalmitrine + 238.0856 3.31 33.5 (256.1181, 1158.53)(494.2059, 2840.07) FindByMolecularFeature C23 H27 F2 N7 O2 1
Monodehydroascorbate Monodehydroascorbate [ C6 H7 O6, overall=47.10, db=47.10, CAS ID=, KEGG ID=C01041, METLIN ID=63191 ] Monodehydroascorbate - 175.0252 0.963 47.1 C01041 (349.0477, 1614.69)(174.0173, 4325.71) FindByMolecularFeature C6 H7 O6 1
Monomethyl sulfate Monomethyl sulfate [ C H4 O4 S, overall=97.76, db=97.76, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ] 75-93-4 Monomethyl sulfate - 111.9833 0.995 97.76 C02704 (110.976, 79889.66)(111.9787, 1141.22)(112.9751, 3398.72) FindByMolecularFeature C H4 O4 S 1
Monotropein -1.618 Monotropein [ C16 H22 O11, overall=64.18, db=64.18, KEGG ID=C09788, METLIN ID=41157 ] Monotropein -1.618 - 390.1155 1.618 64.18 C09788 (389.1086, 1396.25)(449.1292, 3912.45)(450.134, 834.86)(451.1402, 907.65) FindByMolecularFeature C16 H22 O11 1
Moricizine Moricizine [ C22 H25 N3 O4 S, overall=64.23, db=64.23, CAS ID=31883-05-3, KEGG ID=C07743, METLIN ID=1345 ] 31883-05-3 Moricizine + 444.1832 5.665 64.23 C07743 (445.1905, 4089.84)(446.1932, 1516.09) FindByMolecularFeature C22 H25 N3 O4 S 1
Moricizine sulfone Moricizine sulfone [ C22 H25 N3 O6 S, overall=68.69, db=68.69, CAS ID=151391-67-2, METLIN ID=1348 ] 151391-67-2 Moricizine sulfone + 459.1464 4.458 68.69 (460.1537, 7606.0)(461.1562, 2310.16) FindByMolecularFeature C22 H25 N3 O6 S 1
Morphine 6-sulfate Morphine 6-sulfate [ C17 H19 N O6 S, overall=83.41, db=83.41, CAS ID=23095-84-3, METLIN ID=1364 ] 23095-84-3 Morphine 6-sulfate + 387.0748 5.956 83.41 (388.0821, 10924.67)(389.0845, 2316.15)(390.0801, 1746.67) FindByMolecularFeature C17 H19 N O6 S 1
Moxalactam Moxalactam [ C20 H20 N6 O9 S, overall=42.54, db=42.54, CAS ID=64952-97-2, KEGG ID=C07231, METLIN ID=1366 ] 64952-97-2 Moxalactam - 520.1025 1.593 42.54 C07231 (519.0939, 924.94)(565.1011, 2226.86) FindByMolecularFeature C20 H20 N6 O9 S 1
MRE-269 +8.599 MRE-269 [ C25 H29 N3 O3, overall=81.79, db=81.79, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 +8.599 + 441.2026 8.599 81.79 (442.2099, 20776.59)(443.2131, 6133.44) FindByMolecularFeature C25 H29 N3 O3 1
MRE-269 -8.593 MRE-269 [ C25 H29 N3 O3, overall=45.09, db=45.09, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 -8.593 - 419.219 8.593 45.09 (418.2126, 3656.36)(464.216, 1848.14)(465.2204, 884.18) FindByMolecularFeature C25 H29 N3 O3 1
MS-275 MS-275 [ C21 H20 N4 O3, overall=68.70, db=68.70, CAS ID=209783-80-2, METLIN ID=45517 ] 209783-80-2 MS-275 + 393.1819 4.545 68.7 (394.1892, 3298.48)(395.1905, 1034.31) FindByMolecularFeature C21 H20 N4 O3 1
MS-PPOH MS-PPOH [ C16 H21 N O4 S, overall=60.08, db=60.08, CAS ID=206052-02-0, METLIN ID=63088 ] 206052-02-0 MS-PPOH + 323.1208 1.402 60.08 (324.1282, 1842.84)(341.1545, 2192.59)(342.1508, 893.84)(343.1548, 1695.11) FindByMolecularFeature C16 H21 N O4 S 1
m-Trifluoromethylhippuric acid m-Trifluoromethylhippuric acid [ C10 H8 F3 N O3, overall=85.02, db=85.02, CAS ID=17794-48-8, METLIN ID=2682 ] 17794-48-8 m-Trifluoromethylhippuric acid + 264.0727 3.413 85.02 (265.0799, 22407.52)(266.0838, 2500.74) FindByMolecularFeature C10 H8 F3 N O3 1
Multifidol -5.49 Multifidol [ C11 H14 O4, overall=97.45, db=97.45, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ] 125074-06-8 Multifidol -5.49 - 210.0888 5.49 97.45 C10709 (209.0815, 20609.54)(210.0848, 2335.66)(211.0896, 640.76) FindByMolecularFeature C11 H14 O4 1
Muramic acid Muramic acid [ C9 H17 N O7, overall=47.20, db=47.20, CAS ID=1114-41-6, KEGG ID=C06470, METLIN ID=3381, HMP ID=HMDB03254 ] 1114-41-6 Muramic acid + 234.074 0.997 47.2 C06470 (252.1081, 2425.56)(486.1811, 1595.52) FindByMolecularFeature C9 H17 N O7 1 HMDB03254
Musk xylene Musk xylene [ C12 H15 N3 O6, overall=75.20, db=75.20, CAS ID=81-15-2, KEGG ID=C19462, METLIN ID=73156 ] 81-15-2 Musk xylene + 157.0623 3.542 75.2 C19462 (158.0703, 40362.16)(159.0694, 5325.18)(315.1312, 89900.84)(316.1345, 15513.2)(317.1289, 9020.46)(318.1322, 1419.05) FindByMolecularFeature C12 H15 N3 O6 1
Mycalamide B Mycalamide B [ C25 H43 N O10, overall=63.10, db=63.10, CAS ID=124512-46-5, KEGG ID=C17009, METLIN ID=71499 ] 124512-46-5 Mycalamide B + 517.2856 8.238 63.1 C17009 (518.2929, 5899.76)(519.2969, 1797.09) FindByMolecularFeature C25 H43 N O10 1
Mycinamicin VII Mycinamicin VII [ C29 H47 N O7, overall=73.23, db=73.23, KEGG ID=C15683, METLIN ID=71018 ] Mycinamicin VII + 521.3346 8.96 73.23 C15683 (522.3419, 3753.44)(523.3466, 1375.45) FindByMolecularFeature C29 H47 N O7 1
Mycinamicin VII +8.741 Mycinamicin VII [ C29 H47 N O7, overall=70.67, db=70.67, KEGG ID=C15683, METLIN ID=71018 ] Mycinamicin VII +8.741 + 521.3357 8.741 70.67 C15683 (504.3323, 4194.01)(505.334, 1629.46)(544.3292, 1605.76)(522.3421, 2674.6)(523.349, 1497.32) FindByMolecularFeature C29 H47 N O7 1
Mycophenolic Acid Mycophenolic Acid [ C17 H20 O6, overall=55.07, db=55.07, CAS ID=24280-93-1, METLIN ID=44122 ] 24280-93-1 Mycophenolic Acid - 380.1456 4.953 55.07 (379.1384, 2223.03)(380.1428, 1000.07) FindByMolecularFeature C17 H20 O6 1
Myosmine Myosmine [ C9 H10 N2, overall=31.36, db=31.36, CAS ID=532-12-7, KEGG ID=C10160, METLIN ID=68164 ] 532-12-7 Myosmine - 146.0824 5.607 31.36 C10160 (145.0753, 2374.77)(127.0641, 770.62) FindByMolecularFeature C9 H10 N2 1
Myricetin 3-(2'',3'',4''-triacetylxyloside) Myricetin 3-(2'',3'',4''-triacetylxyloside) [ C26 H24 O15, overall=53.64, db=53.64, Lipid ID=LMPK12112467, METLIN ID=50883 ] Myricetin 3-(2'',3'',4''-triacetylxyloside) - 576.1145 11.171 53.64 (575.1072, 2352.51)(576.112, 827.96) FindByMolecularFeature C26 H24 O15 1 LMPK12112467
Myristic Acid Alkyne Myristic Acid Alkyne [ C14 H24 O2, overall=61.99, db=61.99, CAS ID=82909-47-5, METLIN ID=35248 ] 82909-47-5 Myristic Acid Alkyne + 264.1688 0.931 61.99 (247.1657, 13029.56)(248.1662, 2720.24)(265.1753, 3104.01) FindByMolecularFeature C14 H24 O2 1
Myrtucommulone A Myrtucommulone A [ C38 H52 O10, overall=53.25, db=53.25, Lipid ID=LMPK13070001, METLIN ID=53230 ] Myrtucommulone A - 714.3651 6.558 53.25 (713.3578, 2900.92)(714.3592, 1413.99) FindByMolecularFeature C38 H52 O10 1 LMPK13070001
Myxochelin A Myxochelin A [ C20 H24 N2 O7, overall=81.53, db=81.53, CAS ID=120243-02-9, KEGG ID=C12220, METLIN ID=69371 ] 120243-02-9 Myxochelin A + 404.1583 4.774 81.53 C12220 (405.1656, 12696.48)(406.1698, 3072.03) FindByMolecularFeature C20 H24 N2 O7 1
Myxochromide S2 Myxochromide S2 [ C39 H56 N6 O8, overall=54.74, db=54.74, KEGG ID=C15715, METLIN ID=71046 ] Myxochromide S2 - 782.427 0.892 54.74 C15715 (781.4197, 2800.73)(782.4199, 2762.6)(783.4178, 2163.28) FindByMolecularFeature C39 H56 N6 O8 1
Myxothiazol Z Myxothiazol Z [ C26 H34 N2 O4 S2, overall=58.83, db=58.83, KEGG ID=C15675, METLIN ID=71011 ] Myxothiazol Z - 562.2161 7.456 58.83 C15675 (561.2088, 1827.1)(562.2126, 793.4) FindByMolecularFeature C26 H34 N2 O4 S2 1
Myxothiazol Z -8.254 Myxothiazol Z [ C26 H34 N2 O4 S2, overall=62.69, db=62.69, KEGG ID=C15675, METLIN ID=71011 ] Myxothiazol Z -8.254 - 562.2174 8.254 62.69 C15675 (561.2101, 3356.66)(562.2128, 1127.2) FindByMolecularFeature C26 H34 N2 O4 S2 1
N-(3-oxo-octanoyl)-homoserine lactone N-(3-oxo-octanoyl)-homoserine lactone [ C12 H19 N O4, overall=42.88, db=42.88, CAS ID=147795-39-9, KEGG ID=C11841, METLIN ID=36734 ] 147795-39-9 N-(3-oxo-octanoyl)-homoserine lactone + 241.1299 1.398 42.88 C11841 (242.1376, 3215.02)(259.1626, 1701.03) FindByMolecularFeature C12 H19 N O4 1
N-(3-oxo-octanoyl)-homoserine lactone +1.618 N-(3-oxo-octanoyl)-homoserine lactone [ C12 H19 N O4, overall=46.89, db=46.89, CAS ID=147795-39-9, KEGG ID=C11841, METLIN ID=36734 ] 147795-39-9 N-(3-oxo-octanoyl)-homoserine lactone +1.618 + 241.1317 1.618 46.89 C11841 (242.1391, 5384.49)(259.1648, 2366.08) FindByMolecularFeature C12 H19 N O4 1
N-(3S-hydroxydecanoyl)-L-serine N-(3S-hydroxydecanoyl)-L-serine [ C13 H25 N O5, overall=60.10, db=60.10, Lipid ID=LMFA00000002, METLIN ID=45741 ] N-(3S-hydroxydecanoyl)-L-serine + 292.2008 7.48 60.1 (293.208, 7519.75)(294.203, 1853.79) FindByMolecularFeature C13 H25 N O5 1 LMFA00000002
N-(4-benzenesulfonamide) arachidonoyl amine -6.859 N-(4-benzenesulfonamide) arachidonoyl amine [ C26 H38 N2 O3 S, overall=63.00, db=63.00, Lipid ID=LMFA08020050, METLIN ID=36718 ] N-(4-benzenesulfonamide) arachidonoyl amine -6.859 - 504.2675 6.859 63 (503.2602, 3172.03)(504.2641, 847.6) FindByMolecularFeature C26 H38 N2 O3 S 1 LMFA08020050
N(6)-(Octanoyl)lysine +4.592 N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=86.19, db=86.19, METLIN ID=62422, HMP ID=HMDB11684 ] N(6)-(Octanoyl)lysine +4.592 + 272.2103 4.592 86.19 (273.2176, 12129.31)(274.2203, 2011.98) FindByMolecularFeature C14 H28 N2 O3 1 HMDB11684
N(6)-[(Indol-3-yl)acetyl]-L-lysine N(6)-[(Indol-3-yl)acetyl]-L-lysine [ C16 H21 N3 O3, overall=67.28, db=67.28, KEGG ID=C04211, METLIN ID=66141 ] N(6)-[(Indol-3-yl)acetyl]-L-lysine + 303.1598 5.519 67.28 C04211 (304.1671, 5584.62)(305.1695, 1512.55) FindByMolecularFeature C16 H21 N3 O3 1
N(alpha)-Benzyloxycarbonyl-L-leucine +4.613 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=80.32, db=80.32, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +4.613 + 265.1322 4.613 80.32 C04335 (266.1395, 20250.71)(267.1416, 3849.0) FindByMolecularFeature C14 H19 N O4 1
N(alpha)-gamma-L-Glutamylhistamine +0.916 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=70.13, db=70.13, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine +0.916 + 240.1225 0.916 70.13 C04138 (241.1298, 9956.39)(242.1278, 1774.18) FindByMolecularFeature C10 H16 N4 O3 1
N(alpha)-t-Butoxycarbonyl-L-leucine N(alpha)-t-Butoxycarbonyl-L-leucine [ C11 H21 N O4, overall=52.57, db=52.57, KEGG ID=C04301, METLIN ID=66157 ] N(alpha)-t-Butoxycarbonyl-L-leucine + 231.1475 3.737 52.57 C04301 (232.1548, 7271.85)(233.1537, 2049.25) FindByMolecularFeature C11 H21 N O4 1
N-(Phenylmethyl)-N-methyl-2-pyridinamine +1.405 N-(Phenylmethyl)-N-methyl-2-pyridinamine [ C13 H14 N2, overall=47.62, db=47.62, KEGG ID=C15141, METLIN ID=70631 ] N-(Phenylmethyl)-N-methyl-2-pyridinamine +1.405 + 203.072 1.405 47.62 C15141 (221.1049, 4457.75)(424.1805, 2671.78) FindByMolecularFeature C13 H14 N2 1
N,N-Diethylphenylacetamide +3.355 N,N-Diethylphenylacetamide [ C12 H17 N O, overall=43.40, db=43.40, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide +3.355 + 191.1301 3.355 43.4 C10938 (214.1193, 18993.34)(192.1374, 2376.12) FindByMolecularFeature C12 H17 N O 1
N,N-Diethylphenylacetamide +3.411 N,N-Diethylphenylacetamide [ C12 H17 N O, overall=45.62, db=45.62, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide +3.411 + 191.1304 3.411 45.62 C10938 (214.1196, 19306.68)(192.1374, 2349.58) FindByMolecularFeature C12 H17 N O 1
N,N-Dihydroxy-L-tyrosine N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=43.47, db=43.47, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ] N,N-Dihydroxy-L-tyrosine - 213.0645 1.388 43.47 C15503 (485.1441, 730.15)(212.0565, 894.36)(272.0783, 4179.16)(273.0748, 1717.56) FindByMolecularFeature C9 H11 N O5 1
N,N-Dihydroxy-L-tyrosine -3.375 N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=60.07, db=60.07, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ] N,N-Dihydroxy-L-tyrosine -3.375 - 259.0689 3.375 60.07 C15503 (258.0617, 3945.28)(259.0704, 798.84) FindByMolecularFeature C9 H11 N O5 1
N,N-Dimethyl-1,4-phenylenediamine N,N-Dimethyl-1,4-phenylenediamine [ C8 H12 N2, overall=44.45, db=44.45, CAS ID=99-98-9, KEGG ID=C04203, METLIN ID=66134 ] 99-98-9 N,N-Dimethyl-1,4-phenylenediamine + 154.1104 1.643 44.45 C04203 (137.1066, 2235.51)(155.1181, 2036.52) FindByMolecularFeature C8 H12 N2 1
N,N-Dimethyl-4-nitrosoaniline +1.398 N,N-Dimethyl-4-nitrosoaniline [ C8 H10 N2 O, overall=43.43, db=43.43, CAS ID=138-89-6, KEGG ID=C19680, METLIN ID=73290 ] 138-89-6 N,N-Dimethyl-4-nitrosoaniline +1.398 + 150.0797 1.398 43.43 C19680 (323.1452, 2085.57)(168.114, 6048.22) FindByMolecularFeature C8 H10 N2 O 1
N,N-dimethylhistidine +3.05 N,N-dimethylhistidine [ C8 H13 N3 O2, overall=72.38, db=72.38, CAS ID=24940-57-6, KEGG ID=C04259, METLIN ID=44783 ] 24940-57-6 N,N-dimethylhistidine +3.05 + 183.1013 3.05 72.38 C04259 (184.1085, 11773.64)(185.1089, 1845.16) FindByMolecularFeature C8 H13 N3 O2 1
N,O-Didesmethylvenlafaxine +5.287 N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=97.79, db=97.79, CAS ID=135308-74-6, METLIN ID=3007 ] 135308-74-6 N,O-Didesmethylvenlafaxine +5.287 + 249.1737 5.287 97.79 (250.1809, 113395.48)(251.1841, 19836.3)(252.1858, 2055.82) FindByMolecularFeature C15 H23 N O2 1
N,O-Didesmethylverapamil N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=63.65, db=63.65, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil + 448.2324 3.119 63.65 (449.2397, 6057.78)(450.2407, 2075.13) FindByMolecularFeature C25 H34 N2 O4 1
N,O-Didesmethylverapamil +7.03 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=73.55, db=73.55, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil +7.03 + 426.2526 7.03 73.55 (427.2599, 5672.43)(428.2622, 1978.55) FindByMolecularFeature C25 H34 N2 O4 1
N,O-Didesmethylverapamil +7.33 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.26, db=99.26, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil +7.33 + 426.2519 7.33 99.26 (427.2592, 60097.71)(428.2624, 15855.28)(429.2649, 2939.12) FindByMolecularFeature C25 H34 N2 O4 1
N,O-Didesmethylverapamil +7.488 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.13, db=99.13, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil +7.488 + 426.252 7.488 99.13 (427.2593, 74869.86)(428.2625, 19905.71)(429.2642, 3832.6) FindByMolecularFeature C25 H34 N2 O4 1
N,O-Didesmethylverapamil +7.568 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=77.69, db=77.69, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil +7.568 + 426.252 7.568 77.69 (427.2593, 16094.65)(428.2623, 5297.53) FindByMolecularFeature C25 H34 N2 O4 1
N,O-Didesmethylverapamil +7.643 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.36, db=99.36, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil +7.643 + 426.2516 7.643 99.36 (427.2589, 38548.76)(428.2624, 11300.5)(429.2664, 1782.08) FindByMolecularFeature C25 H34 N2 O4 1
N,O-Didesmethylverapamil -7.321 N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=76.29, db=76.29, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil -7.321 - 426.2502 7.321 76.29 (425.243, 4078.14)(426.247, 1196.21) FindByMolecularFeature C25 H34 N2 O4 1
N?,N?,N?-Trimethyllysine N?,N?,N?-Trimethyllysine [ C9 H21 N2 O2, overall=46.13, db=46.13, CAS ID=55528-53-5, KEGG ID=C03793, METLIN ID=44794 ] 55528-53-5 N?,N?,N?-Trimethyllysine + 171.1265 3.263 46.13 C03793 (172.1341, 2492.13)(189.1603, 7721.3) FindByMolecularFeature C9 H21 N2 O2 1
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine [ C26 H43 N O8 S, overall=61.15, db=61.15, CAS ID=133429-88-6, METLIN ID=6670, HMP ID=HMDB02409 ] 133429-88-6 N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine - 529.269 9.711 61.15 (528.2617, 2818.4)(529.2641, 805.01) FindByMolecularFeature C26 H43 N O8 S 1 HMDB02409
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine [ C26 H43 N O8 S, overall=53.03, db=53.03, Lipid ID=LMST05030012, METLIN ID=57988 ] N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfoxy)cholan-24-yl]-Glycine + 529.2738 5.042 53.03 (530.281, 4754.33)(531.2837, 1765.58) FindByMolecularFeature C26 H43 N O8 S 1 LMST05030012
N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide [ C15 H21 N3 O4 S, overall=61.85, db=61.85, CAS ID=87368-00-1, METLIN ID=3115 ] 87368-00-1 N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-(hydroxymethyl)-Benzenesulfonamide + 356.1531 3.279 61.85 (357.1604, 10652.01)(358.1634, 956.4) FindByMolecularFeature C15 H21 N3 O4 S 1
N1,N12-Diacetylspermine N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=37.07, db=37.07, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ] 61345-83-3 N1,N12-Diacetylspermine + 143.1185 0.936 37.07 C03413 (166.1072, 3018.24)(309.2279, 3197.15) FindByMolecularFeature C14 H30 N4 O2 1 HMDB02172
N1,N12-Diacetylspermine +1.322 N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=82.07, db=82.07, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ] 61345-83-3 N1,N12-Diacetylspermine +1.322 + 143.1186 1.322 82.07 C03413 (144.1262, 2363.54)(287.2442, 9136.99)(288.2477, 1924.78) FindByMolecularFeature C14 H30 N4 O2 1 HMDB02172
N1,N5,N10-Triferuloyl spermidine N1,N5,N10-Triferuloyl spermidine [ C37 H43 N3 O9, overall=59.74, db=59.74, CAS ID=, KEGG ID=C18071, METLIN ID=64187 ] N1,N5,N10-Triferuloyl spermidine + 673.2983 6.933 59.74 C18071 (674.3056, 1917.01)(675.3191, 756.14) FindByMolecularFeature C37 H43 N3 O9 1
N17-Dimethylindole-3-carboxaldehyde N17-Dimethylindole-3-carboxaldehyde [ C11 H12 N O, overall=87.27, db=87.27, METLIN ID=65422 ] N17-Dimethylindole-3-carboxaldehyde + 196.074 4.352 87.27 (179.0707, 3123.99)(197.0813, 28952.35)(198.0848, 3437.91) FindByMolecularFeature C11 H12 N O 1
N2-(D-1-Carboxyethyl)-L-lysine N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=80.85, db=80.85, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine + 218.1273 2.304 80.85 C04020 (241.1176, 2729.4)(219.1345, 31625.55)(220.1375, 2122.58) FindByMolecularFeature C9 H18 N2 O4 1
N2-(D-1-Carboxyethyl)-L-lysine +3.507 N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=85.75, db=85.75, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine +3.507 + 218.1273 3.507 85.75 C04020 (219.1345, 65569.98)(220.1373, 7495.41) FindByMolecularFeature C9 H18 N2 O4 1
N2-(D-1-Carboxyethyl)-L-lysine -1.377 N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=68.68, db=68.68, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine -1.377 - 218.1262 1.377 68.68 C04020 (217.119, 7406.37)(218.117, 1091.46) FindByMolecularFeature C9 H18 N2 O4 1
N2,N2-Dimethylguanosine N2,N2-Dimethylguanosine [ C12 H17 N5 O5, overall=72.12, db=72.12, CAS ID=2140-67-2, METLIN ID=7086, HMP ID=HMDB04824 ] 2140-67-2 N2,N2-Dimethylguanosine + 328.1486 0.96 72.12 (329.1559, 13502.88)(330.1574, 3432.2)(331.1636, 1491.4) FindByMolecularFeature C12 H17 N5 O5 1 HMDB04824
N2-Acetyl-L-aminoadipate -1.532 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=67.65, db=67.65, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -1.532 - 203.0793 1.532 67.65 C12986 (202.072, 3842.23)(203.0753, 771.16) FindByMolecularFeature C8 H13 N O5 1
N3'-Acetylgentamicin N3'-Acetylgentamicin [ C19 H36 N4 O11, overall=44.66, db=44.66, KEGG ID=C03009, METLIN ID=65881 ] N3'-Acetylgentamicin + 496.2397 3.074 44.66 C03009 (497.2469, 8502.21)(498.2398, 4096.67) FindByMolecularFeature C19 H36 N4 O11 1
N3'-Acetylgentamicin -8.451 N3'-Acetylgentamicin [ C19 H36 N4 O11, overall=58.13, db=58.13, KEGG ID=C03009, METLIN ID=65881 ] N3'-Acetylgentamicin -8.451 - 542.2442 8.451 58.13 C03009 (541.237, 2032.26)(542.2415, 829.87) FindByMolecularFeature C19 H36 N4 O11 1
N3-Metyladenine N3-Metyladenine [ C6 H9 N5, overall=45.74, db=45.74, KEGG ID=C05026, METLIN ID=66285 ] N3-Metyladenine + 151.0858 0.917 45.74 C05026 (174.0759, 1749.28)(152.0925, 2639.57) FindByMolecularFeature C6 H9 N5 1
N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine [ C12 H21 N3 O8, overall=48.49, db=48.49, KEGG ID=C04540, METLIN ID=6292, HMP ID=HMDB01515 ] N4-(b-N-Acetyl-D-glucosaminyl)-L-asparagine + 352.163 3.19 48.49 C04540 (353.1703, 3596.26)(354.1702, 1388.67)(355.1716, 1866.02) FindByMolecularFeature C12 H21 N3 O8 1 HMDB01515
N4-Phosphoagmatine -3.666 N4-Phosphoagmatine [ C5 H15 N4 O3 P, overall=57.69, db=57.69, KEGG ID=C02726, METLIN ID=65821 ] N4-Phosphoagmatine -3.666 - 256.0942 3.666 57.69 C02726 (255.0869, 3196.93)(256.0882, 1123.56) FindByMolecularFeature C5 H15 N4 O3 P 1
N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.06 N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=51.27, db=51.27, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ] 997-68-2 N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.06 + 293.1608 6.06 51.27 C00449 (294.1681, 10534.6)(295.1616, 3433.28) FindByMolecularFeature C11 H20 N2 O6 1
N6-Carbamoyl-DL-Lysine +1.619 N6-Carbamoyl-DL-Lysine [ C7 H15 N3 O3, overall=47.21, db=47.21, METLIN ID=85017 ] N6-Carbamoyl-DL-Lysine +1.619 + 189.1112 1.619 47.21 (212.0984, 2829.0)(190.1189, 9128.75) FindByMolecularFeature C7 H15 N3 O3 1
N6-Methyl-2'-deoxyadenosine +0.931 N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=34.64, db=34.64, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ] 2002-35-9 N6-Methyl-2'-deoxyadenosine +0.931 + 283.1258 0.931 34.64 C03795 (266.1228, 8011.89)(284.1312, 1673.35) FindByMolecularFeature C11 H15 N5 O3 1
N6-Methyl-2'-deoxyadenosine +1.387 N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=47.51, db=47.51, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ] 2002-35-9 N6-Methyl-2'-deoxyadenosine +1.387 + 283.1288 1.387 47.51 C03795 (266.1246, 2785.71)(284.1369, 2417.03) FindByMolecularFeature C11 H15 N5 O3 1
Nabam -0.728 Nabam [ C4 H8 N2 S4, overall=72.01, db=72.01, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -0.728 - 211.9567 0.728 72.01 C18748 (210.9495, 3422.02)(256.9549, 9878.89)(257.9557, 1366.67)(258.9549, 731.48) FindByMolecularFeature C4 H8 N2 S4 1
Nabam -0.848 Nabam [ C4 H8 N2 S4, overall=47.61, db=47.61, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam -0.848 - 229.9678 0.848 47.61 C18748 (228.9608, 7669.55)(210.9497, 8018.39) FindByMolecularFeature C4 H8 N2 S4 1
NAC NAC [ C17 H18 N2 O2, overall=47.61, db=47.61, KEGG ID=C11486, METLIN ID=69062 ] NAC + 152.0586 0.932 47.61 C11486 (170.0918, 6085.4)(305.126, 8669.18) FindByMolecularFeature C17 H18 N2 O2 1
N-Acetyl-9-O-lactoylneuraminic acid N-Acetyl-9-O-lactoylneuraminic acid [ C14 H23 N O11, overall=61.80, db=61.80, CAS ID=92935-30-3, METLIN ID=5735, HMP ID=HMDB00768 ] 92935-30-3 N-Acetyl-9-O-lactoylneuraminic acid - 427.1327 3.125 61.8 (426.1254, 2523.03)(427.1293, 847.55) FindByMolecularFeature C14 H23 N O11 1 HMDB00768
N-acetylaspartate N-acetylaspartate [ C6 H9 N O5, overall=84.49, db=84.49, CAS ID=997-55-7, KEGG ID=C01042, METLIN ID=3769 ] 997-55-7 N-acetylaspartate - 175.0479 1.323 84.49 C01042 (174.0407, 39963.63)(175.0457, 2567.85) FindByMolecularFeature C6 H9 N O5 1
N-Acetyl-beta-D-glucosaminylamine N-Acetyl-beta-D-glucosaminylamine [ C8 H16 N2 O5, overall=35.70, db=35.70, KEGG ID=C01239, METLIN ID=65570 ] N-Acetyl-beta-D-glucosaminylamine + 220.1069 0.941 35.7 C01239 (463.2028, 4820.11)(221.1147, 1926.78) FindByMolecularFeature C8 H16 N2 O5 1
N-AcetylCilastatin N-AcetylCilastatin [ C18 H28 N2 O6 S, overall=98.12, db=98.12, CAS ID=94388-32-6, METLIN ID=786 ] 94388-32-6 N-AcetylCilastatin + 400.1668 3.023 98.12 (401.174, 24220.26)(402.1777, 5559.37)(403.1748, 2107.78) FindByMolecularFeature C18 H28 N2 O6 S 1
N-Acetyl-D-glucosamine N-Acetyl-D-glucosamine [ C8 H15 N O6, overall=84.21, db=84.21, CAS ID=10036-64-3, KEGG ID=C00140, METLIN ID=3356, HMP ID=HMDB00533 ] 10036-64-3 N-Acetyl-D-glucosamine + 221.0904 1.011 84.21 C00140 (244.0796, 46116.4)(245.0821, 5236.19)(465.1712, 5958.0)(466.1716, 1852.5) FindByMolecularFeature C8 H15 N O6 1 HMDB00533
N-Acetyl-DL-methionine +3.889 N-Acetyl-DL-methionine [ C7 H13 N O3 S, overall=45.78, db=45.78, CAS ID=1115-47-5, METLIN ID=62466, HMP ID=HMDB11745 ] 1115-47-5 N-Acetyl-DL-methionine +3.889 + 169.0801 3.889 45.78 (192.0695, 7984.27)(361.1463, 1138.88) FindByMolecularFeature C7 H13 N O3 S 1 HMDB11745
N-Acetyl-D-phenylalanine N-Acetyl-D-phenylalanine [ C11 H13 N O3, overall=48.05, db=48.05, CAS ID=2018-61-3, KEGG ID=C03519, METLIN ID=5498, HMP ID=HMDB00512 ] 2018-61-3 N-Acetyl-D-phenylalanine + 207.0914 1.623 48.05 C03519 (208.0987, 6256.82)(209.0988, 3120.1) FindByMolecularFeature C11 H13 N O3 1 HMDB00512
N-Acetyl-D-quinovosamine +0.986 N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=45.78, db=45.78, KEGG ID=C15481, METLIN ID=70939 ] N-Acetyl-D-quinovosamine +0.986 + 205.0973 0.986 45.78 C15481 (206.1046, 6540.95)(207.1065, 1426.01) FindByMolecularFeature C8 H15 N O5 1
N-Acetylglucosamine-1-phosphate N-Acetylglucosamine-1-phosphate [ C8 H16 N O9 P, overall=76.06, db=76.06, CAS ID=28446-21-1, KEGG ID=C04501, METLIN ID=384 ] 28446-21-1 N-Acetylglucosamine-1-phosphate + 301.0559 4.488 76.06 C04501 (302.0631, 17992.18)(303.0678, 2441.41)(304.0625, 1569.16) FindByMolecularFeature C8 H16 N O9 P 1
N-Acetyl-L-2-amino-6-oxopimelate +1.394 N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=25.09, db=25.09, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ] N-Acetyl-L-2-amino-6-oxopimelate +1.394 + 231.0763 1.394 25.09 C05539 (232.0842, 3275.07)(249.1089, 1629.98) FindByMolecularFeature C9 H13 N O6 1
N-Acetyl-leucyl-leucine +4.146 N-Acetyl-leucyl-leucine [ C14 H26 N2 O4, overall=60.51, db=60.51, KEGG ID=C11333, METLIN ID=68998 ] N-Acetyl-leucyl-leucine +4.146 + 308.173 4.146 60.51 C11333 (309.1802, 4125.62)(310.1783, 373.36) FindByMolecularFeature C14 H26 N2 O4 1
N-Acetyl-leu-leu-tyr N-Acetyl-leu-leu-tyr [ C23 H35 N3 O6, overall=60.75, db=60.75, KEGG ID=C11330, METLIN ID=68995 ] N-Acetyl-leu-leu-tyr + 471.2313 3.418 60.75 C11330 (472.2385, 11168.88)(473.2409, 2847.21) FindByMolecularFeature C23 H35 N3 O6 1
N-acetyl-LTE4 N-acetyl-LTE4 [ C25 H39 N O6 S, overall=60.23, db=60.23, Lipid ID=LMFA03020008, KEGG ID=C11361, METLIN ID=36239 ] N-acetyl-LTE4 - 527.2539 6.357 60.23 C11361 (526.2466, 2904.79)(527.2509, 1141.99) FindByMolecularFeature C25 H39 N O6 S 1 LMFA03020008
N-acetyl-LTE4 -6.49 N-acetyl-LTE4 [ C25 H39 N O6 S, overall=59.40, db=59.40, Lipid ID=LMFA03020008, KEGG ID=C11361, METLIN ID=36239 ] N-acetyl-LTE4 -6.49 - 527.2538 6.49 59.4 C11361 (526.2465, 2021.07)(527.2497, 778.75) FindByMolecularFeature C25 H39 N O6 S 1 LMFA03020008
N-Acetylmannosamine -0.943 N-Acetylmannosamine [ C8 H15 N O6, overall=83.40, db=83.40, CAS ID=3615-17-6, KEGG ID=C00645, METLIN ID=6024, HMP ID=HMDB01129 ] 3615-17-6 N-Acetylmannosamine -0.943 - 221.0894 0.943 83.4 C00645 (220.0822, 5455.76)(221.0861, 643.09) FindByMolecularFeature C8 H15 N O6 1 HMDB01129
N-Acetylmuramic acid N-Acetylmuramic acid [ C11 H19 N O8, overall=50.96, db=50.96, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ] 10597-89-4 N-Acetylmuramic acid - 293.1101 1.612 50.96 C02713 (292.1029, 5058.36)(293.1013, 1124.48) FindByMolecularFeature C11 H19 N O8 1
N-Acetylmuramic acid +0.947 N-Acetylmuramic acid [ C11 H19 N O8, overall=63.28, db=63.28, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ] 10597-89-4 N-Acetylmuramic acid +0.947 + 293.1123 0.947 63.28 C02713 (294.1196, 18016.43)(295.1207, 4215.11)(296.1247, 6663.83) FindByMolecularFeature C11 H19 N O8 1
N-Acetylmuramic acid +1.44 N-Acetylmuramic acid [ C11 H19 N O8, overall=14.84, db=14.84, CAS ID=10597-89-4, KEGG ID=C02713, METLIN ID=3421 ] 10597-89-4 N-Acetylmuramic acid +1.44 + 293.1128 1.44 14.84 C02713 (316.1024, 1580.89)(294.1198, 2743.35)(295.1321, 1205.58) FindByMolecularFeature C11 H19 N O8 1
N-Acetylmuramoyl-Ala N-Acetylmuramoyl-Ala [ C14 H24 N2 O9, overall=46.68, db=46.68, KEGG ID=C02999, METLIN ID=65878 ] N-Acetylmuramoyl-Ala + 386.1265 3.336 46.68 C02999 (387.1338, 6420.96)(388.1393, 1581.45) FindByMolecularFeature C14 H24 N2 O9 1
N-Acetylneuraminic Acid -1.068 N-Acetylneuraminic Acid [ C11 H19 N O9, overall=42.91, db=42.91, CAS ID=131-48-6, KEGG ID=C00270, METLIN ID=24101, HMP ID=HMDB00800 ] 131-48-6 N-Acetylneuraminic Acid -1.068 - 327.1161 1.068 42.91 C00270 (326.1097, 1328.56)(308.0975, 1792.29) FindByMolecularFeature C11 H19 N O9 1 HMDB00800
N-Acetyl-p-benzoquinonimine N-Acetyl-p-benzoquinonimine [ C8 H7 N O2, overall=46.70, db=46.70, CAS ID=50700-49-7, METLIN ID=578 ] 50700-49-7 N-Acetyl-p-benzoquinonimine + 149.0485 1.176 46.7 (167.0819, 6799.24)(299.108, 1421.42) FindByMolecularFeature C8 H7 N O2 1
N-Acetylprocainamide N-Acetylprocainamide [ C15 H23 N3 O2, overall=84.25, db=84.25, CAS ID=32795-44-1, METLIN ID=2102 ] 32795-44-1 N-Acetylprocainamide + 277.1791 3.2 84.25 (278.1864, 8110.82)(279.1892, 1672.79) FindByMolecularFeature C15 H23 N3 O2 1
N-acetylsphingosine 1-phosphate N-acetylsphingosine 1-phosphate [ C20 H40 N O6 P, overall=64.45, db=64.45, Lipid ID=LMSP03010032, METLIN ID=53980 ] N-acetylsphingosine 1-phosphate + 443.2411 6.242 64.45 (444.2484, 6342.25)(445.254, 2144.99) FindByMolecularFeature C20 H40 N O6 P 1 LMSP03010032
N-Acetylsulfadiazine N-Acetylsulfadiazine [ C12 H12 N4 O3 S, overall=68.10, db=68.10, CAS ID=127-74-2, METLIN ID=2436 ] 127-74-2 N-Acetylsulfadiazine - 292.0614 3.123 68.1 (291.0541, 10916.17)(292.0576, 1798.64) FindByMolecularFeature C12 H12 N4 O3 S 1
N-Acetylvanilalanine +1.62 N-Acetylvanilalanine [ C12 H15 N O5, overall=27.88, db=27.88, METLIN ID=62449, HMP ID=HMDB11716 ] N-Acetylvanilalanine +1.62 + 253.0974 1.62 27.88 (254.1048, 3887.55)(271.1309, 1924.7) FindByMolecularFeature C12 H15 N O5 1 HMDB11716
NAc-FnorLRF-amide NAc-FnorLRF-amide [ C32 H46 N8 O5, overall=62.85, db=62.85, KEGG ID=C11606, METLIN ID=69127 ] NAc-FnorLRF-amide + 644.3411 8.129 62.85 C11606 (645.3484, 2494.23)(646.3511, 1362.67) FindByMolecularFeature C32 H46 N8 O5 1
NAc-FnorLRF-amide +9.26 NAc-FnorLRF-amide [ C32 H46 N8 O5, overall=51.98, db=51.98, KEGG ID=C11606, METLIN ID=69127 ] NAc-FnorLRF-amide +9.26 + 622.3546 9.26 51.98 C11606 (645.3447, 1677.57)(623.3616, 4347.86)(624.3661, 1519.14) FindByMolecularFeature C32 H46 N8 O5 1
Nadolol Nadolol [ C17 H27 N O4, overall=75.81, db=75.81, CAS ID=42200-33-9, KEGG ID=C07249, METLIN ID=1382 ] 42200-33-9 Nadolol + 331.1747 1.412 75.81 C07249 (332.182, 7261.7)(333.191, 1456.19) FindByMolecularFeature C17 H27 N O4 1
Nafenopin glucuronide Nafenopin glucuronide [ C26 H30 O9, overall=71.79, db=71.79, KEGG ID=C11608, METLIN ID=69129 ] Nafenopin glucuronide - 486.191 6.998 71.79 C11608 (485.1837, 3034.45)(486.1867, 747.47) FindByMolecularFeature C26 H30 O9 1
Nafoxidine +7.002 Nafoxidine [ C29 H31 N O2, overall=79.44, db=79.44, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine +7.002 + 447.2165 7.002 79.44 C14212 (448.2238, 6102.35)(449.2277, 1868.99) FindByMolecularFeature C29 H31 N O2 1
Nafoxidine +7.088 Nafoxidine [ C29 H31 N O2, overall=74.00, db=74.00, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine +7.088 + 447.2165 7.088 74 C14212 (448.2238, 4345.94)(449.2301, 1470.78) FindByMolecularFeature C29 H31 N O2 1
Nalbuphine-3-sulfate Nalbuphine-3-sulfate [ C21 H27 N O7 S, overall=47.54, db=47.54, CAS ID=, METLIN ID=1407 ] Nalbuphine-3-sulfate - 437.1527 1.383 47.54 (436.1444, 1443.3)(496.1673, 1779.57)(497.171, 673.84) FindByMolecularFeature C21 H27 N O7 S 1
Naloxol Naloxol [ C19 H23 N O4, overall=47.36, db=47.36, CAS ID=58691-01-3, METLIN ID=1419 ] 58691-01-3 Naloxol + 329.1617 3.793 47.36 (352.1495, 1390.25)(330.1697, 2612.8) FindByMolecularFeature C19 H23 N O4 1
Naloxol +5.045 Naloxol [ C19 H23 N O4, overall=52.61, db=52.61, CAS ID=58691-01-3, METLIN ID=1419 ] 58691-01-3 Naloxol +5.045 + 346.1896 5.045 52.61 (347.1969, 4927.64)(348.1963, 1968.76) FindByMolecularFeature C19 H23 N O4 1
N-alpha-Acetyl-L-2,4-diaminobutyrate +1.127 N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=81.80, db=81.80, KEGG ID=C19929, METLIN ID=73433 ] N-alpha-Acetyl-L-2,4-diaminobutyrate +1.127 + 160.0855 1.127 81.8 C19929 (161.0928, 35083.91)(162.0971, 2397.88) FindByMolecularFeature C6 H12 N2 O3 1
Nandrolone phenpropionate +9.892 Nandrolone phenpropionate [ C27 H34 O3, overall=84.26, db=84.26, CAS ID=62-90-8, KEGG ID=C08155, METLIN ID=66836 ] 62-90-8 Nandrolone phenpropionate +9.892 + 406.2507 9.892 84.26 C08155 (429.2402, 19738.83)(430.2442, 5250.54)(431.2419, 2021.5)(835.4817, 2127.33) FindByMolecularFeature C27 H34 O3 1
Nantenine Nantenine [ C20 H21 N O4, overall=46.65, db=46.65, CAS ID=2565-01-7, KEGG ID=C19985, METLIN ID=73472 ] 1/7/2565 Nantenine + 339.1472 3.741 46.65 C19985 (340.1538, 1293.8)(696.3285, 6040.25) FindByMolecularFeature C20 H21 N O4 1
Nantenine +5.625 Nantenine [ C20 H21 N O4, overall=52.45, db=52.45, CAS ID=2565-01-7, KEGG ID=C19985, METLIN ID=73472 ] 1/7/2565 Nantenine +5.625 + 356.1749 5.625 52.45 C19985 (357.1822, 3735.03)(358.177, 1407.03) FindByMolecularFeature C20 H21 N O4 1
Nap-Lys-OH Nap-Lys-OH [ C24 H25 N3 O6, overall=42.77, db=42.77, METLIN ID=65277 ] Nap-Lys-OH + 217.0745 1.623 42.77 (235.1081, 1236.06)(452.1831, 1330.77) FindByMolecularFeature C24 H25 N3 O6 1
Nap-Nap-OH Nap-Nap-OH [ C31 H24 N2 O6, overall=86.07, db=86.07, METLIN ID=65337 ] Nap-Nap-OH + 520.1629 5.513 86.07 (543.1519, 2220.12)(521.1702, 44453.85)(522.1732, 11985.24)(523.1721, 3724.7) FindByMolecularFeature C31 H24 N2 O6 1
N-arachidonoyl alanine N-arachidonoyl alanine [ C23 H37 N O3, overall=34.96, db=34.96, Lipid ID=LMFA08020153, METLIN ID=75534 ] N-arachidonoyl alanine + 353.2957 10.408 34.96 (376.2869, 1909.7)(371.3271, 1571.74) FindByMolecularFeature C23 H37 N O3 1 LMFA08020153
Narbomycin Narbomycin [ C28 H47 N O7, overall=46.89, db=46.89, CAS ID=6036-25-5, KEGG ID=C11998, METLIN ID=63707 ] 6036-25-5 Narbomycin + 531.3153 6.181 46.89 C11998 (532.3225, 4276.19)(533.3207, 1589.62) FindByMolecularFeature C28 H47 N O7 1
Navenone A Navenone A [ C15 H15 N O, overall=47.60, db=47.60, CAS ID=62695-67-4, KEGG ID=C17019, METLIN ID=71504 ] 62695-67-4 Navenone A + 225.1153 3.186 47.6 C17019 (248.1042, 2494.24)(226.1227, 5473.28) FindByMolecularFeature C15 H15 N O 1
NBD-FTY720 phenoxy NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=32.94, db=32.94, METLIN ID=64844 ] NBD-FTY720 phenoxy + 490.2542 6.01 32.94 (491.2614, 6045.54)(492.2535, 2875.74) FindByMolecularFeature C23 H31 N5 O6 1
NBD-FTY720 phenoxy +6.222 NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=80.39, db=80.39, METLIN ID=64844 ] NBD-FTY720 phenoxy +6.222 + 490.254 6.222 80.39 (491.2613, 6420.25)(492.2654, 1627.85) FindByMolecularFeature C23 H31 N5 O6 1
NBD-FTY720 phenoxy +6.413 NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=81.14, db=81.14, METLIN ID=64844 ] NBD-FTY720 phenoxy +6.413 + 490.2543 6.413 81.14 (491.2616, 10171.67)(492.2646, 2830.93) FindByMolecularFeature C23 H31 N5 O6 1
N-Benzoyl-4-methoxyanthranilate N-Benzoyl-4-methoxyanthranilate [ C15 H13 N O4, overall=26.23, db=26.23, KEGG ID=C04208, METLIN ID=66138 ] N-Benzoyl-4-methoxyanthranilate + 271.087 3.831 26.23 C04208 (272.0927, 1111.5)(289.121, 3309.95) FindByMolecularFeature C15 H13 N O4 1
N-Benzoyl-4-methoxyanthranilate -5.379 N-Benzoyl-4-methoxyanthranilate [ C15 H13 N O4, overall=67.45, db=67.45, KEGG ID=C04208, METLIN ID=66138 ] N-Benzoyl-4-methoxyanthranilate -5.379 - 317.09 5.379 67.45 C04208 (316.0827, 3172.27)(317.0864, 944.21) FindByMolecularFeature C15 H13 N O4 1
N-Benzoyl-D-arginine-4-nitroanilide N-Benzoyl-D-arginine-4-nitroanilide [ C19 H22 N6 O4, overall=46.74, db=46.74, KEGG ID=C04303, METLIN ID=66158 ] N-Benzoyl-D-arginine-4-nitroanilide + 398.1691 1.394 46.74 C04303 (399.1758, 1731.65)(416.2035, 2265.24) FindByMolecularFeature C19 H22 N6 O4 1
N-Benzylformamide +1.284 N-Benzylformamide [ C8 H9 N O, overall=47.54, db=47.54, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ] 6343-54-0 N-Benzylformamide +1.284 + 135.0686 1.284 47.54 C15561 (136.0758, 12335.38)(153.1028, 2400.79) FindByMolecularFeature C8 H9 N O 1
N-Benzylformamide -4.485 N-Benzylformamide [ C8 H9 N O, overall=68.25, db=68.25, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ] 6343-54-0 N-Benzylformamide -4.485 - 135.0676 4.485 68.25 C15561 (134.0603, 3607.76)(135.0643, 626.84) FindByMolecularFeature C8 H9 N O 1
N-Benzyloxycarbonylglycine +1.391 N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=31.14, db=31.14, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ] 1138-80-3 N-Benzyloxycarbonylglycine +1.391 + 209.0708 1.391 31.14 C03710 (210.0781, 3576.84)(227.1047, 7104.98) FindByMolecularFeature C10 H11 N O4 1
n-Butyl-2-cyanoacrylate +1.666 n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=45.92, db=45.92, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate +1.666 + 153.0795 1.666 45.92 C13415 (154.0868, 4530.01)(171.1131, 1774.36) FindByMolecularFeature C8 H11 N O2 1
n-Butylbenzene +10.222 n-Butylbenzene [ C10 H14, overall=81.04, db=81.04, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene +10.222 + 134.1098 10.222 81.04 C18150 (135.1171, 8455.87)(136.1197, 1290.26) FindByMolecularFeature C10 H14 1
n-Butylbenzene +10.398 n-Butylbenzene [ C10 H14, overall=46.75, db=46.75, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene +10.398 + 117.0835 10.398 46.75 C18150 (135.1172, 7809.34)(252.202, 1407.03) FindByMolecularFeature C10 H14 1
N-Carboxyethyl-?-aminobutyric acid +1.402 N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=46.91, db=46.91, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ] 3/2/4386 N-Carboxyethyl-?-aminobutyric acid +1.402 + 158.0588 1.402 46.91 (176.0921, 10133.99)(334.1543, 3263.01) FindByMolecularFeature C7 H13 N O4 1 HMDB02201
N-cis-tetradec-9Z-enoyl-L-Homoserine lactone +10.459 N-cis-tetradec-9Z-enoyl-L-Homoserine lactone [ C18 H31 N O3, overall=39.89, db=39.89, METLIN ID=64725 ] N-cis-tetradec-9Z-enoyl-L-Homoserine lactone +10.459 + 309.2292 10.459 39.89 (332.2203, 1353.66)(310.2361, 3620.03) FindByMolecularFeature C18 H31 N O3 1
N-Cyclohexylformamide N-Cyclohexylformamide [ C7 H13 N O, overall=85.05, db=85.05, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide + 127.0997 1.188 85.05 C11519 (128.107, 22202.44)(129.1092, 2162.75) FindByMolecularFeature C7 H13 N O 1
N-Cyclohexylformamide +2.777 N-Cyclohexylformamide [ C7 H13 N O, overall=46.79, db=46.79, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +2.777 + 127.1 2.777 46.79 C11519 (128.1073, 3712.39)(145.1339, 6856.02) FindByMolecularFeature C7 H13 N O 1
N-Cyclopropylammeline N-Cyclopropylammeline [ C6 H9 N5 O, overall=46.68, db=46.68, KEGG ID=C14148, METLIN ID=69835 ] N-Cyclopropylammeline + 167.0812 3.065 46.68 C14148 (168.0884, 4633.55)(352.1974, 1669.53) FindByMolecularFeature C6 H9 N5 O 1
N-Dealkylzuclopenthixol N-Dealkylzuclopenthixol [ C20 H21 Cl N2 S, overall=47.57, db=47.57, CAS ID=21642-94-4, METLIN ID=3111 ] 21642-94-4 N-Dealkylzuclopenthixol + 334.127 3.709 47.57 (357.1188, 2527.93)(352.1592, 1741.75)(353.1743, 495.77) FindByMolecularFeature C20 H21 Cl N2 S 1
N-Dealkylzuclopenthixol sulfoxide N-Dealkylzuclopenthixol sulfoxide [ C20 H21 Cl N2 O S, overall=34.33, db=34.33, CAS ID=21642-95-5, METLIN ID=3112 ] 21642-95-5 N-Dealkylzuclopenthixol sulfoxide - 372.1033 1.32 34.33 (371.0967, 2138.63)(431.1157, 1209.8) FindByMolecularFeature C20 H21 Cl N2 O S 1
N-depyridomethyl-Indinavir +7.395 N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=59.34, db=59.34, CAS ID=150323-38-9, METLIN ID=822 ] 150323-38-9 N-depyridomethyl-Indinavir +7.395 + 544.304 7.395 59.34 (545.3113, 2431.45)(546.3139, 1272.88) FindByMolecularFeature C30 H42 N4 O4 1
N-depyridomethyl-Indinavir +8.33 N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=50.26, db=50.26, CAS ID=150323-38-9, METLIN ID=822 ] 150323-38-9 N-depyridomethyl-Indinavir +8.33 + 544.3061 8.33 50.26 (545.3134, 3477.24)(546.316, 1548.6) FindByMolecularFeature C30 H42 N4 O4 1
N-Desmethylclobazam N-Desmethylclobazam [ C15 H11 Cl N2 O2, overall=58.46, db=58.46, CAS ID=22316-55-8, METLIN ID=1864 ] 22316-55-8 N-Desmethylclobazam + 303.0779 3.43 58.46 (304.0852, 23162.24)(305.0885, 3231.05) FindByMolecularFeature C15 H11 Cl N2 O2 1
N-Desmethyldiphenhydramine N-Desmethyldiphenhydramine [ C16 H19 N O, overall=38.34, db=38.34, CAS ID=17471-10-2, METLIN ID=2314 ] 17471-10-2 N-Desmethyldiphenhydramine + 241.1491 1.397 38.34 (264.1391, 3798.12)(242.1555, 5249.04) FindByMolecularFeature C16 H19 N O 1
N-Desmethylmifepristone (RU 42633) N-Desmethylmifepristone (RU 42633) [ C28 H33 N O2, overall=70.56, db=70.56, CAS ID=104004-96-8, METLIN ID=1305 ] 104004-96-8 N-Desmethylmifepristone (RU 42633) + 437.2317 8.196 70.56 (438.239, 4131.84)(439.2437, 1561.05) FindByMolecularFeature C28 H33 N O2 1
N-Desmethylmifepristone (RU 42633) +5.66 N-Desmethylmifepristone (RU 42633) [ C28 H33 N O2, overall=47.51, db=47.51, CAS ID=104004-96-8, METLIN ID=1305 ] 104004-96-8 N-Desmethylmifepristone (RU 42633) +5.66 + 398.2243 5.66 47.51 (416.2582, 11402.22)(814.4801, 1170.36) FindByMolecularFeature C28 H33 N O2 1
N-Desmethyltolmetin +3.46 N-Desmethyltolmetin [ C14 H13 N O3, overall=44.75, db=44.75, CAS ID=83263-12-1, METLIN ID=2872 ] 83263-12-1 N-Desmethyltolmetin +3.46 + 243.0921 3.46 44.75 (244.0994, 5323.82)(245.1005, 1563.69) FindByMolecularFeature C14 H13 N O3 1
N-Desmethyltrifluoperazine N-Desmethyltrifluoperazine [ C20 H22 F3 N3 S, overall=63.69, db=63.69, CAS ID=2804-16-2, METLIN ID=2934 ] 2804-16-2 N-Desmethyltrifluoperazine + 410.1757 3.33 63.69 (411.183, 4721.87)(412.1834, 1499.91) FindByMolecularFeature C20 H22 F3 N3 S 1
N-Despropylpergolide +1.279 N-Despropylpergolide [ C16 H20 N2 S, overall=50.62, db=50.62, CAS ID=72821-91-1, METLIN ID=1790 ] 72821-91-1 N-Despropylpergolide +1.279 + 294.1153 1.279 50.62 (295.1226, 5638.26)(296.1316, 2178.92) FindByMolecularFeature C16 H20 N2 S 1
N-Despropylpergolide +3.454 N-Despropylpergolide [ C16 H20 N2 S, overall=42.17, db=42.17, CAS ID=72821-91-1, METLIN ID=1790 ] 72821-91-1 N-Despropylpergolide +3.454 + 272.138 3.454 42.17 (273.1471, 1278.69)(290.1715, 6741.87)(291.1732, 2090.15) FindByMolecularFeature C16 H20 N2 S 1
N-D-Glucosylarylamine +3.184 N-D-Glucosylarylamine [ C12 H17 N O5, overall=65.66, db=65.66, KEGG ID=C03142, METLIN ID=65913 ] N-D-Glucosylarylamine +3.184 + 255.1131 3.184 65.66 C03142 (256.121, 3995.68)(257.1134, 691.67)(273.1452, 3260.6)(274.147, 939.3) FindByMolecularFeature C12 H17 N O5 1
N-D-Glucosylarylamine +3.572 N-D-Glucosylarylamine [ C12 H17 N O5, overall=80.33, db=80.33, KEGG ID=C03142, METLIN ID=65913 ] N-D-Glucosylarylamine +3.572 + 255.1117 3.572 80.33 C03142 (256.119, 22341.87)(257.1225, 3578.12) FindByMolecularFeature C12 H17 N O5 1
N-Didesethylquinagolide sulfate N-Didesethylquinagolide sulfate [ C16 H25 N3 O6 S2, overall=71.22, db=71.22, CAS ID=, METLIN ID=2215 ] N-Didesethylquinagolide sulfate - 419.1178 1.086 71.22 (418.1106, 9590.88)(419.1143, 1807.92)(420.1086, 3145.58) FindByMolecularFeature C16 H25 N3 O6 S2 1
N-D-Ribosylpurine +1.061 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=83.19, db=83.19, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine +1.061 + 274.0668 1.061 83.19 C15586 (275.0741, 12163.32)(276.0775, 1501.27) FindByMolecularFeature C10 H12 N4 O4 1
Neamine (Neomycin A) Neamine (Neomycin A) [ C12 H26 N4 O6, overall=59.59, db=59.59, CAS ID=3947-65-7, KEGG ID=C01441, METLIN ID=1488 ] 3947-65-7 Neamine (Neomycin A) + 344.169 1.332 59.59 C01441 (345.1763, 3915.31)(346.1744, 1637.58)(347.1788, 1666.09) FindByMolecularFeature C12 H26 N4 O6 1
Nebramycin factor 5' +5.446 Nebramycin factor 5' [ C19 H38 N6 O10, overall=63.44, db=63.44, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ] 51736-77-7 Nebramycin factor 5' +5.446 + 527.2907 5.446 63.44 C18001 (510.287, 1658.32)(528.2982, 3639.36)(529.3033, 1302.68) FindByMolecularFeature C19 H38 N6 O10 1
Nebramycin factor 5' +5.997 Nebramycin factor 5' [ C19 H38 N6 O10, overall=67.28, db=67.28, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ] 51736-77-7 Nebramycin factor 5' +5.997 + 527.2914 5.997 67.28 C18001 (528.2987, 4609.65)(529.3024, 1607.42) FindByMolecularFeature C19 H38 N6 O10 1
Neocnidilide Neocnidilide [ C12 H18 O2, overall=68.88, db=68.88, CAS ID=4567-33-3, KEGG ID=C17002, METLIN ID=71493 ] 4567-33-3 Neocnidilide - 240.136 6.223 68.88 C17002 (239.1287, 3565.3)(240.1326, 891.43) FindByMolecularFeature C12 H18 O2 1
Neocnidilide -9.902 Neocnidilide [ C12 H18 O2, overall=57.64, db=57.64, CAS ID=4567-33-3, KEGG ID=C17002, METLIN ID=71493 ] 4567-33-3 Neocnidilide -9.902 - 240.1355 9.902 57.64 C17002 (239.1282, 2867.26)(240.1303, 812.76) FindByMolecularFeature C12 H18 O2 1
Neoilludin A +4.488 Neoilludin A [ C15 H22 O6, overall=79.56, db=79.56, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A +4.488 + 315.169 4.488 79.56 C19956 (316.1763, 13062.53)(317.1801, 2645.14) FindByMolecularFeature C15 H22 O6 1
Neoilludin A -6.808 Neoilludin A [ C15 H22 O6, overall=94.56, db=94.56, KEGG ID=C19956, METLIN ID=73450 ] Neoilludin A -6.808 - 298.141 6.808 94.56 C19956 (297.1337, 20674.47)(298.1367, 3250.88)(299.1446, 883.56) FindByMolecularFeature C15 H22 O6 1
Neoisostegane Neoisostegane [ C23 H26 O7, overall=71.85, db=71.85, CAS ID=87084-98-8, KEGG ID=C10707, METLIN ID=68513 ] 87084-98-8 Neoisostegane - 414.1699 8.332 71.85 C10707 (413.1626, 4154.05)(414.1645, 1141.77) FindByMolecularFeature C23 H26 O7 1
Neolinustatin Neolinustatin [ C17 H29 N O11, overall=46.54, db=46.54, CAS ID=72229-42-6, KEGG ID=C08336, METLIN ID=66915 ] 72229-42-6 Neolinustatin + 203.0729 1.628 46.54 C08336 (221.1047, 3011.65)(424.182, 3830.91) FindByMolecularFeature C17 H29 N O11 1
Neostigmine Neostigmine [ C12 H19 N2 O2, overall=58.14, db=58.14, CAS ID=59-99-4, KEGG ID=C07258, METLIN ID=1490 ] 59-99-4 Neostigmine + 205.111 3.431 58.14 C07258 (206.1182, 1463.44)(223.1449, 33707.09)(224.1447, 8934.91) FindByMolecularFeature C12 H19 N2 O2 1
Neurosporaxanthin beta-D-glucopyranoside Neurosporaxanthin beta-D-glucopyranoside [ C41 H56 O7, overall=59.18, db=59.18, Lipid ID=LMPR01070207, CAS ID=, METLIN ID=41458 ] Neurosporaxanthin beta-D-glucopyranoside + 660.403 12.244 59.18 (661.4103, 4094.27)(662.4174, 1280.35) FindByMolecularFeature C41 H56 O7 1 LMPR01070207
N-Feruloylglycine N-Feruloylglycine [ C12 H13 N O5, overall=85.61, db=85.61, KEGG ID=C02564, METLIN ID=65789 ] N-Feruloylglycine - 251.079 4.878 85.61 C02564 (250.0717, 8324.95)(251.0752, 1224.74) FindByMolecularFeature C12 H13 N O5 1
N-Feruloylglycine +3.534 N-Feruloylglycine [ C12 H13 N O5, overall=46.39, db=46.39, KEGG ID=C02564, METLIN ID=65789 ] N-Feruloylglycine +3.534 + 251.0796 3.534 46.39 C02564 (252.0872, 2412.79)(269.1129, 2300.93) FindByMolecularFeature C12 H13 N O5 1
N-heptanoyl-homoserine lactone N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=78.40, db=78.40, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ] 177158-20-2 N-heptanoyl-homoserine lactone + 213.1377 5.298 78.4 C11844 (236.1284, 2987.14)(214.1447, 22473.24)(215.1453, 2816.32) FindByMolecularFeature C11 H19 N O3 1
N-heptanoyl-homoserine lactone +5.802 N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=83.78, db=83.78, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ] 177158-20-2 N-heptanoyl-homoserine lactone +5.802 + 213.1374 5.802 83.78 C11844 (236.1282, 4285.35)(214.1444, 31364.04)(215.1466, 4345.05) FindByMolecularFeature C11 H19 N O3 1
N-Hydroxy-1-aminonaphthalene +3.565 N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, overall=41.62, db=41.62, CAS ID=607-30-7, KEGG ID=C14789, METLIN ID=70323 ] 607-30-7 N-Hydroxy-1-aminonaphthalene +3.565 + 159.0699 3.565 41.62 C14789 (341.1296, 1461.6)(177.1033, 1566.94) FindByMolecularFeature C10 H9 N O 1
N-Hydroxy-L-phenylalanine +0.948 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=59.41, db=59.41, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +0.948 + 198.0997 0.948 59.41 C19712 (199.107, 39728.89)(200.1072, 7470.1) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxy-L-phenylalanine +1.631 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=92.63, db=92.63, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.631 + 159.0928 1.631 92.63 C19712 (182.082, 156477.61)(183.0853, 16331.86)(184.0953, 3116.67)(341.1706, 2559.53) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxy-L-phenylalanine +1.656 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=39.69, db=39.69, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.656 + 181.0744 1.656 39.69 C19712 (204.0644, 3402.32)(199.1069, 1261.35) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxy-L-phenylalanine +4.289 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=69.96, db=69.96, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +4.289 + 181.0747 4.289 69.96 C19712 (204.0644, 4885.52)(182.082, 90435.19)(183.0903, 9243.68) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxy-L-phenylalanine +5.05 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=76.40, db=76.40, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +5.05 + 181.0748 5.05 76.4 C19712 (182.082, 19264.44)(183.0834, 2726.75) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxy-L-phenylalanine +5.798 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=46.17, db=46.17, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +5.798 + 164.0479 5.798 46.17 C19712 (182.0817, 12421.4)(346.1298, 1221.69) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxy-L-phenylalanine +6.422 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=43.29, db=43.29, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +6.422 + 181.075 6.422 43.29 C19712 (164.0721, 2606.04)(182.0821, 4678.33) FindByMolecularFeature C9 H11 N O3 1
N-Hydroxynorcocaine +1.177 N-Hydroxynorcocaine [ C16 H19 N O5, overall=67.06, db=67.06, CAS ID=72182-43-5, METLIN ID=1906 ] 72182-43-5 N-Hydroxynorcocaine +1.177 + 305.1258 1.177 67.06 (306.1331, 4813.93)(307.1384, 1330.1) FindByMolecularFeature C16 H19 N O5 1
N-Hydroxypentobarbital +1.138 N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=57.44, db=57.44, CAS ID=62298-51-5, METLIN ID=1765 ] 62298-51-5 N-Hydroxypentobarbital +1.138 + 242.1272 1.138 57.44 (243.1345, 8053.99)(244.1361, 2645.09) FindByMolecularFeature C11 H18 N2 O4 1
N-Hydroxypentobarbital +1.637 N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=24.35, db=24.35, CAS ID=62298-51-5, METLIN ID=1765 ] 62298-51-5 N-Hydroxypentobarbital +1.637 + 242.1264 1.637 24.35 (243.1355, 2902.68)(260.1591, 4464.09)(261.1546, 1385.2) FindByMolecularFeature C11 H18 N2 O4 1
Nicotinamide riboside +5.058 Nicotinamide riboside [ C11 H15 N2 O5, overall=73.81, db=73.81, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ] 1341-23-7 Nicotinamide riboside +5.058 + 237.0644 5.058 73.81 C03150 (238.0715, 2730.29)(255.0983, 27026.65)(256.104, 4105.75) FindByMolecularFeature C11 H15 N2 O5 1 HMDB00855
Nicotinate D-ribonucleoside +3.493 Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=38.98, db=38.98, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ] Nicotinate D-ribonucleoside +3.493 + 255.0757 3.493 38.98 C05841 (278.0647, 1886.66)(256.0831, 4153.9) FindByMolecularFeature C11 H14 N O6 1 HMDB06809
Nicotinate D-ribonucleoside +3.54 Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=46.86, db=46.86, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ] Nicotinate D-ribonucleoside +3.54 + 255.0751 3.54 46.86 C05841 (278.0651, 2111.06)(256.082, 3517.84) FindByMolecularFeature C11 H14 N O6 1 HMDB06809
Nigerose (Sakebiose) Nigerose (Sakebiose) [ C12 H22 O11, overall=76.01, db=76.01, CAS ID=497-48-3, KEGG ID=C01518, METLIN ID=3482 ] 497-48-3 Nigerose (Sakebiose) + 364.0982 1.161 76.01 C01518 (365.1054, 20087.18)(366.1115, 3318.39) FindByMolecularFeature C12 H22 O11 1
N-Isopropylterephthalaldehydamide N-Isopropylterephthalaldehydamide [ C11 H13 N O2, overall=72.58, db=72.58, CAS ID=13255-50-0, METLIN ID=2109 ] 13255-50-0 N-Isopropylterephthalaldehydamide + 191.0954 5.837 72.58 (192.1027, 13859.7)(193.109, 1864.4) FindByMolecularFeature C11 H13 N O2 1
N-isovalerylglycine +1.016 N-isovalerylglycine [ C7 H13 N O3, overall=47.43, db=47.43, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine +1.016 + 177.1007 1.016 47.43 (160.097, 14963.53)(178.1087, 4825.83) FindByMolecularFeature C7 H13 N O3 1
Nitenpyram Nitenpyram [ C11 H15 Cl N4 O2, overall=75.47, db=75.47, CAS ID=150824-47-8, KEGG ID=C18511, METLIN ID=72317 ] 150824-47-8 Nitenpyram - 330.1071 3.941 75.47 C18511 (329.0998, 3514.88)(330.1033, 707.11)(331.0984, 1325.31) FindByMolecularFeature C11 H15 Cl N4 O2 1
Nitramine +5.004 Nitramine [ C10 H19 N O, overall=60.03, db=60.03, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ] 49620-06-6 Nitramine +5.004 + 186.1738 5.004 60.03 C10163 (187.1811, 7928.33)(188.1801, 1765.67) FindByMolecularFeature C10 H19 N O 1
Nitrapyrin Nitrapyrin [ C6 H3 Cl4 N, overall=35.83, db=35.83, CAS ID=1929-82-4, KEGG ID=C18751, METLIN ID=72524 ] 1929-82-4 Nitrapyrin - 288.9203 1.673 35.83 C18751 (287.9131, 4036.61)(288.921, 742.04) FindByMolecularFeature C6 H3 Cl4 N 1
Nitrilacarb Nitrilacarb [ C9 H15 N3 O2, overall=84.19, db=84.19, CAS ID=29672-19-3, KEGG ID=C18954, METLIN ID=72714 ] 29672-19-3 Nitrilacarb + 197.1164 0.93 84.19 C18954 (198.1237, 11680.94)(199.1255, 1556.0) FindByMolecularFeature C9 H15 N3 O2 1
Nitrilacarb +4.093 Nitrilacarb [ C9 H15 N3 O2, overall=56.94, db=56.94, CAS ID=29672-19-3, KEGG ID=C18954, METLIN ID=72714 ] 29672-19-3 Nitrilacarb +4.093 + 197.1149 4.093 56.94 C18954 (198.1222, 6303.82)(199.1262, 1437.29) FindByMolecularFeature C9 H15 N3 O2 1
Nitrothal-isopropyl Nitrothal-isopropyl [ C14 H17 N O6, overall=79.92, db=79.92, CAS ID=10552-74-6, KEGG ID=C18873, METLIN ID=72634 ] 10552-74-6 Nitrothal-isopropyl + 317.0874 4.014 79.92 C18873 (318.0947, 15251.08)(319.0985, 2255.06)(320.0937, 1313.47) FindByMolecularFeature C14 H17 N O6 1
Nitrothal-isopropyl +3.874 Nitrothal-isopropyl [ C14 H17 N O6, overall=84.22, db=84.22, CAS ID=10552-74-6, KEGG ID=C18873, METLIN ID=72634 ] 10552-74-6 Nitrothal-isopropyl +3.874 + 295.1057 3.874 84.22 C18873 (296.113, 18135.83)(297.1156, 3213.38) FindByMolecularFeature C14 H17 N O6 1
Nizatidine Nizatidine [ C12 H21 N5 O2 S2, overall=55.61, db=55.61, CAS ID=76963-41-2, KEGG ID=C07270, METLIN ID=1586 ] 76963-41-2 Nizatidine + 331.1136 10.819 55.61 C07270 (332.1209, 6449.21)(333.1212, 1992.13) FindByMolecularFeature C12 H21 N5 O2 S2 1
N-methyl hexanamide N-methyl hexanamide [ C7 H15 N O, overall=24.95, db=24.95, Lipid ID=LMFA08020142, METLIN ID=75523 ] N-methyl hexanamide + 146.1405 0.863 24.95 (129.1382, 3769.14)(147.147, 8758.05) FindByMolecularFeature C7 H15 N O 1 LMFA08020142
N-methyl hexanamide +0.867 N-methyl hexanamide [ C7 H15 N O, overall=47.34, db=47.34, Lipid ID=LMFA08020142, METLIN ID=75523 ] N-methyl hexanamide +0.867 + 129.1156 0.867 47.34 (130.1225, 1703.18)(147.1494, 22324.47) FindByMolecularFeature C7 H15 N O 1 LMFA08020142
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=98.37, db=98.37, CAS ID=34245-14-2, METLIN ID=3015 ] 34245-14-2 N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine + 290.2001 6.787 98.37 (291.2074, 213371.0)(292.2104, 41178.2)(293.2124, 5278.4) FindByMolecularFeature C17 H26 N2 O2 1
N-Methylanthranilic Acid -3.841 N-Methylanthranilic Acid [ C8 H9 N O2, overall=99.87, db=99.87, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid -3.841 - 151.0633 3.841 99.87 C03005 (150.056, 72319.8)(151.0591, 6273.01)(152.0616, 690.06) FindByMolecularFeature C8 H9 N O2 1
N-methyl-Gabapentin +0.868 N-methyl-Gabapentin [ C10 H19 N O2, overall=81.54, db=81.54, CAS ID=102937-74-6, METLIN ID=2992 ] 102937-74-6 N-methyl-Gabapentin +0.868 + 202.1689 0.868 81.54 (203.1762, 10035.64)(204.1794, 1488.63) FindByMolecularFeature C10 H19 N O2 1
N-methyl-Gabapentin +4.193 N-methyl-Gabapentin [ C10 H19 N O2, overall=47.01, db=47.01, CAS ID=102937-74-6, METLIN ID=2992 ] 102937-74-6 N-methyl-Gabapentin +4.193 + 185.1414 4.193 47.01 (208.1293, 1571.11)(186.1492, 3574.5) FindByMolecularFeature C10 H19 N O2 1
N-Methylpelletierine N-Methylpelletierine [ C9 H17 N O, overall=47.07, db=47.07, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine + 173.1419 5.571 47.07 C06184 (156.1386, 8244.84)(174.1491, 4269.75) FindByMolecularFeature C9 H17 N O 1
N-Methylpelletierine +3.828 N-Methylpelletierine [ C9 H17 N O, overall=84.75, db=84.75, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +3.828 + 172.1579 3.828 84.75 C06184 (173.1652, 18468.71)(174.169, 2231.72) FindByMolecularFeature C9 H17 N O 1
N-Methylpelletierine +3.909 N-Methylpelletierine [ C9 H17 N O, overall=85.14, db=85.14, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +3.909 + 172.1579 3.909 85.14 C06184 (173.1652, 19963.91)(174.1686, 2554.64) FindByMolecularFeature C9 H17 N O 1
N-Methylpelletierine +4.099 N-Methylpelletierine [ C9 H17 N O, overall=87.38, db=87.38, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +4.099 + 172.1578 4.099 87.38 C06184 (173.1651, 11167.88)(174.1678, 1181.35) FindByMolecularFeature C9 H17 N O 1
N-Methylpelletierine +4.819 N-Methylpelletierine [ C9 H17 N O, overall=45.84, db=45.84, CAS ID=, KEGG ID=C06184, METLIN ID=64436 ] N-Methylpelletierine +4.819 + 155.1314 4.819 45.84 C06184 (156.1377, 1962.59)(173.1654, 6380.29) FindByMolecularFeature C9 H17 N O 1
N-methylundec-10-enamide +6.143 N-methylundec-10-enamide [ C12 H23 N O, overall=85.20, db=85.20, METLIN ID=65467 ] N-methylundec-10-enamide +6.143 + 214.2052 6.143 85.2 (215.2125, 20486.84)(216.2155, 2766.79) FindByMolecularFeature C12 H23 N O 1
N'-Nitrosoanabasine -9.708 N'-Nitrosoanabasine [ C10 H13 N3 O, overall=50.54, db=50.54, CAS ID=37620-20-5, KEGG ID=C19477, METLIN ID=73171 ] 37620-20-5 N'-Nitrosoanabasine -9.708 - 237.1125 9.708 50.54 C19477 (236.1052, 2383.13)(237.1091, 769.76) FindByMolecularFeature C10 H13 N3 O 1
N-Nitroso-N-methylurethane +0.914 N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=45.86, db=45.86, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ] 615-53-2 N-Nitroso-N-methylurethane +0.914 + 132.054 0.914 45.86 C19301 (155.0432, 2379.02)(133.0613, 6313.27) FindByMolecularFeature C4 H8 N2 O3 1
N-Nitroso-N-methylurethane +1.627 N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=20.46, db=20.46, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ] 615-53-2 N-Nitroso-N-methylurethane +1.627 + 149.079 1.627 20.46 C19301 (150.0848, 1940.04)(167.1147, 1885.65) FindByMolecularFeature C4 H8 N2 O3 1
N-Nitrosoproline N-Nitrosoproline [ C5 H8 N2 O3, overall=82.65, db=82.65, CAS ID=7519-36-0, KEGG ID=C19485, METLIN ID=73179 ] 7519-36-0 N-Nitrosoproline - 144.0534 1.387 82.65 C19485 (143.0461, 7730.93)(144.0493, 767.43) FindByMolecularFeature C5 H8 N2 O3 1
Nobilin +7.143 Nobilin [ C20 H26 O5, overall=47.59, db=47.59, CAS ID=31824-11-0, KEGG ID=C09518, METLIN ID=67770 ] 31824-11-0 Nobilin +7.143 + 346.1781 7.143 47.59 C09518 (347.1854, 3273.23)(364.2118, 1065.0) FindByMolecularFeature C20 H26 O5 1
Nodakenin Nodakenin [ C20 H24 O9, overall=76.95, db=76.95, CAS ID=495-31-8, KEGG ID=C09279, METLIN ID=67571 ] 495-31-8 Nodakenin - 454.1461 4.313 76.95 C09279 (453.1389, 3680.91)(454.1423, 856.06) FindByMolecularFeature C20 H24 O9 1
N-oleoyl GABA N-oleoyl GABA [ C22 H41 N O3, overall=46.14, db=46.14, Lipid ID=LMFA08020104, METLIN ID=75486 ] N-oleoyl GABA + 175.1398 12.875 46.14 (198.1274, 1257.33)(373.2696, 1396.08)(368.3152, 1940.0) FindByMolecularFeature C22 H41 N O3 1 LMFA08020104
N-oleoyl glutamine N-oleoyl glutamine [ C23 H42 N2 O4, overall=77.85, db=77.85, Lipid ID=LMFA08020128, METLIN ID=75510 ] N-oleoyl glutamine + 432.2951 3.395 77.85 (433.3023, 38571.58)(434.3051, 9989.06) FindByMolecularFeature C23 H42 N2 O4 1 LMFA08020128
N-Oleoyl Glycine N-Oleoyl Glycine [ C20 H37 N O3, overall=42.50, db=42.50, Lipid ID=LMFA08020082, CAS ID=2601-90-3, METLIN ID=46559 ] 2601-90-3 N-Oleoyl Glycine + 356.3029 12.343 42.5 (357.3101, 3067.05)(358.3104, 1497.94) FindByMolecularFeature C20 H37 N O3 1 LMFA08020082
N-oleoyl phenylalanine N-oleoyl phenylalanine [ C27 H43 N O3, overall=79.98, db=79.98, Lipid ID=LMFA08020092, METLIN ID=75474 ] N-oleoyl phenylalanine + 429.3239 6.865 79.98 (430.3312, 11717.01)(431.3346, 3751.31) FindByMolecularFeature C27 H43 N O3 1 LMFA08020092
N-oleoyl phenylalanine +7.271 N-oleoyl phenylalanine [ C27 H43 N O3, overall=47.62, db=47.62, Lipid ID=LMFA08020092, METLIN ID=75474 ] N-oleoyl phenylalanine +7.271 + 429.3235 7.271 47.62 (452.3118, 1437.92)(430.3316, 1724.81) FindByMolecularFeature C27 H43 N O3 1 LMFA08020092
Nonate +3.493 Nonate [ C9 H16 O4, overall=44.23, db=44.23, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate +3.493 + 188.106 3.493 44.23 (171.1024, 4831.43)(211.0964, 2616.88)(189.1131, 4347.08) FindByMolecularFeature C9 H16 O4 1 HMDB11717
Nonate +4.092 Nonate [ C9 H16 O4, overall=29.41, db=29.41, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate +4.092 + 188.1064 4.092 29.41 (171.1021, 5089.9)(172.1025, 2032.66)(211.0962, 15405.82)(189.1122, 3574.56) FindByMolecularFeature C9 H16 O4 1 HMDB11717
Nonate -3.863 Nonate [ C9 H16 O4, overall=87.07, db=87.07, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate -3.863 - 188.1048 3.863 87.07 (187.0976, 10646.94)(188.1008, 960.19) FindByMolecularFeature C9 H16 O4 1 HMDB11717
Nonate -4.074 Nonate [ C9 H16 O4, overall=80.94, db=80.94, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate -4.074 - 188.1041 4.074 80.94 (187.0968, 7700.72)(188.0997, 982.03) FindByMolecularFeature C9 H16 O4 1 HMDB11717
Norbixin Norbixin [ C24 H28 O4, overall=69.10, db=69.10, Lipid ID=LMPR01070209, KEGG ID=C08608, METLIN ID=41460 ] Norbixin + 397.2251 5.344 69.1 C08608 (398.2324, 4019.13)(399.2348, 1483.13) FindByMolecularFeature C24 H28 O4 1 LMPR01070209
Norcholestenol iodomethyl (131 I) Norcholestenol iodomethyl (131 I) [ C27 H45 I O, overall=79.62, db=79.62, CAS ID=56897-09-7, KEGG ID=C13547, METLIN ID=69593 ] 56897-09-7 Norcholestenol iodomethyl (131 I) + 534.2326 4.603 79.62 C13547 (535.2399, 9254.58)(536.2422, 2520.53) FindByMolecularFeature C27 H45 I O 1
Norcholestenol iodomethyl (131 I) +4.759 Norcholestenol iodomethyl (131 I) [ C27 H45 I O, overall=80.19, db=80.19, CAS ID=56897-09-7, KEGG ID=C13547, METLIN ID=69593 ] 56897-09-7 Norcholestenol iodomethyl (131 I) +4.759 + 534.2324 4.759 80.19 C13547 (535.2397, 15276.72)(536.2429, 4598.65) FindByMolecularFeature C27 H45 I O 1
Norcisapride Norcisapride [ C14 H20 Cl N3 O3, overall=44.38, db=44.38, CAS ID=83863-69-8, METLIN ID=1780 ] 83863-69-8 Norcisapride + 313.1204 1.626 44.38 (314.1256, 2729.69)(331.156, 2367.04) FindByMolecularFeature C14 H20 Cl N3 O3 1
Norcocaine nitroxide +3.108 Norcocaine nitroxide [ C16 H18 N O5, overall=37.41, db=37.41, CAS ID=81652-42-8, METLIN ID=1907 ] 81652-42-8 Norcocaine nitroxide +3.108 + 304.1155 3.108 37.41 (327.1059, 3698.27)(322.1468, 2257.47) FindByMolecularFeature C16 H18 N O5 1
Norcocaine nitroxide +4.256 Norcocaine nitroxide [ C16 H18 N O5, overall=44.15, db=44.15, CAS ID=81652-42-8, METLIN ID=1907 ] 81652-42-8 Norcocaine nitroxide +4.256 + 304.1179 4.256 44.15 (327.1067, 1635.69)(322.1523, 1437.61) FindByMolecularFeature C16 H18 N O5 1
Norcodeine +3.648 Norcodeine [ C17 H19 N O3, overall=37.38, db=37.38, CAS ID=467-15-2, METLIN ID=1910 ] 467-15-2 Norcodeine +3.648 + 285.1346 3.648 37.38 (308.1234, 1845.23)(286.142, 4049.45) FindByMolecularFeature C17 H19 N O3 1
Norcodeine +6.196 Norcodeine [ C17 H19 N O3, overall=68.08, db=68.08, CAS ID=467-15-2, METLIN ID=1910 ] 467-15-2 Norcodeine +6.196 + 285.1373 6.196 68.08 (308.1266, 1293.08)(286.1446, 4321.0)(287.1474, 1279.49) FindByMolecularFeature C17 H19 N O3 1
Norfloxacin Norfloxacin [ C16 H18 F N3 O3, overall=61.54, db=61.54, CAS ID=70458-96-7, KEGG ID=C06687, METLIN ID=1598 ] 70458-96-7 Norfloxacin + 336.1606 3.609 61.54 C06687 (337.1679, 5693.92)(338.1734, 1585.97) FindByMolecularFeature C16 H18 F N3 O3 1
Norgestimate Norgestimate [ C23 H31 N O3, overall=70.63, db=70.63, CAS ID=35189-28-7, METLIN ID=1606 ] 35189-28-7 Norgestimate + 391.2117 5.313 70.63 (392.2189, 4442.33)(393.2222, 1554.28) FindByMolecularFeature C23 H31 N O3 1
Norketamine Norketamine [ C12 H14 Cl N O, overall=23.66, db=23.66, CAS ID=35211-10-0, METLIN ID=882 ] 35211-10-0 Norketamine + 223.0733 0.958 23.66 (246.0622, 3934.73)(241.1075, 4904.0) FindByMolecularFeature C12 H14 Cl N O 1
Normeperidinic acid +0.937 Normeperidinic acid [ C12 H15 N O2, overall=75.41, db=75.41, CAS ID=3627-45-0, METLIN ID=1133 ] 3627-45-0 Normeperidinic acid +0.937 + 227.0916 0.937 75.41 (228.0989, 15199.69)(229.1038, 2907.0) FindByMolecularFeature C12 H15 N O2 1
Normeperidinic acid +1.621 Normeperidinic acid [ C12 H15 N O2, overall=47.43, db=47.43, CAS ID=3627-45-0, METLIN ID=1133 ] 3627-45-0 Normeperidinic acid +1.621 + 205.1094 1.621 47.43 (228.0993, 5576.89)(433.2045, 2768.37) FindByMolecularFeature C12 H15 N O2 1
Normeperidinic acid glucuronide +0.884 Normeperidinic acid glucuronide [ C18 H23 N O8, overall=67.69, db=67.69, CAS ID=71177-39-4, METLIN ID=1134 ] 71177-39-4 Normeperidinic acid glucuronide +0.884 + 398.1662 0.884 67.69 (399.1735, 9203.54)(400.178, 1768.48) FindByMolecularFeature C18 H23 N O8 1
Normeperidinic acid glucuronide +1.62 Normeperidinic acid glucuronide [ C18 H23 N O8, overall=46.95, db=46.95, CAS ID=71177-39-4, METLIN ID=1134 ] 71177-39-4 Normeperidinic acid glucuronide +1.62 + 398.1707 1.62 46.95 (399.1757, 2194.18)(416.2074, 1546.9) FindByMolecularFeature C18 H23 N O8 1
Normeperidinic acid glucuronide +3.076 Normeperidinic acid glucuronide [ C18 H23 N O8, overall=54.40, db=54.40, CAS ID=71177-39-4, METLIN ID=1134 ] 71177-39-4 Normeperidinic acid glucuronide +3.076 + 381.1438 3.076 54.4 (382.1513, 6879.84)(383.1524, 2722.95)(399.1762, 1375.45) FindByMolecularFeature C18 H23 N O8 1
Normorphine 3-glucuronide Normorphine 3-glucuronide [ C22 H25 N O9, overall=73.20, db=73.20, CAS ID=67583-64-6, METLIN ID=1362 ] 67583-64-6 Normorphine 3-glucuronide + 447.1533 4.263 73.2 (448.1605, 7667.36)(449.1629, 2418.34) FindByMolecularFeature C22 H25 N O9 1
Northienamycin Northienamycin [ C10 H14 N2 O4 S, overall=47.53, db=47.53, CAS ID=77550-86-8, KEGG ID=C17369, METLIN ID=71643 ] 77550-86-8 Northienamycin + 258.0671 3.41 47.53 C17369 (281.0551, 1365.12)(276.1014, 2336.69) FindByMolecularFeature C10 H14 N2 O4 S 1
Norvisnagin Norvisnagin [ C12 H8 O4, overall=42.66, db=42.66, KEGG ID=C17843, METLIN ID=71923 ] Norvisnagin + 108.0211 0.996 42.66 C17843 (126.0536, 2633.0)(217.0506, 4958.08) FindByMolecularFeature C12 H8 O4 1
NPC NPC [ C28 H30 N4 O6, overall=71.37, db=71.37, KEGG ID=C16543, METLIN ID=71231 ] NPC - 518.2177 10.004 71.37 C16543 (517.2104, 2749.97)(518.2156, 827.27) FindByMolecularFeature C28 H30 N4 O6 1
n-Pentadecylamine n-Pentadecylamine [ C15 H33 N, overall=85.75, db=85.75, CAS ID=2570-26-5, METLIN ID=34540 ] 2570-26-5 n-Pentadecylamine + 227.262 10.517 85.75 (228.2692, 17695.34)(229.2721, 2943.07) FindByMolecularFeature C15 H33 N 1
n-Propyl gallate n-Propyl gallate [ C10 H12 O5, overall=86.06, db=86.06, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ] 121-79-9 n-Propyl gallate - 212.0681 6.466 86.06 C11155 (211.0608, 14665.78)(212.0639, 1640.99) FindByMolecularFeature C10 H12 O5 1
n-Propyl gallate -3.669 n-Propyl gallate [ C10 H12 O5, overall=47.27, db=47.27, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ] 121-79-9 n-Propyl gallate -3.669 - 212.0687 3.669 47.27 C11155 (211.0611, 1400.76)(271.0826, 3601.82) FindByMolecularFeature C10 H12 O5 1
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate [ C11 H11 N O6, overall=60.15, db=60.15, KEGG ID=C11467, METLIN ID=69052 ] N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate - 299.0666 4.121 60.15 C11467 (298.0594, 6416.68)(299.0634, 630.5) FindByMolecularFeature C11 H11 N O6 1
NS-5 NS-5 [ C11 H16 N2 O3 S, overall=69.10, db=69.10, CAS ID=74806-75-0, KEGG ID=C17368, METLIN ID=71642 ] 74806-75-0 NS-5 + 273.1139 4.986 69.1 C17368 (274.1211, 17210.32)(275.1252, 3195.21)(276.1199, 4221.09) FindByMolecularFeature C11 H16 N2 O3 S 1
N-stearoyl glutamine +9.354 N-stearoyl glutamine [ C23 H44 N2 O4, overall=57.28, db=57.28, Lipid ID=LMFA08020130, METLIN ID=75512 ] N-stearoyl glutamine +9.354 + 434.3107 9.354 57.28 (435.318, 3229.85)(436.3267, 1279.94) FindByMolecularFeature C23 H44 N2 O4 1 LMFA08020130
N-stearoyl tyrosine +7.271 N-stearoyl tyrosine [ C27 H45 N O4, overall=47.58, db=47.58, Lipid ID=LMFA08020100, METLIN ID=75482 ] N-stearoyl tyrosine +7.271 + 447.3347 7.271 47.58 (430.3315, 1467.22)(448.342, 2308.21) FindByMolecularFeature C27 H45 N O4 1 LMFA08020100
NU 7026 NU 7026 [ C23 H18 N4 O3, overall=80.54, db=80.54, CAS ID=154447-35-5, METLIN ID=45528 ] 154447-35-5 NU 7026 + 398.1376 1.097 80.54 (399.1449, 6425.92)(400.1492, 1836.65) FindByMolecularFeature C23 H18 N4 O3 1
NU 7026 +7.377 NU 7026 [ C23 H18 N4 O3, overall=43.11, db=43.11, CAS ID=154447-35-5, METLIN ID=45528 ] 154447-35-5 NU 7026 +7.377 + 398.1392 7.377 43.11 (421.1285, 2211.26)(399.1465, 3521.31) FindByMolecularFeature C23 H18 N4 O3 1
NU 7026 -7.365 NU 7026 [ C23 H18 N4 O3, overall=80.18, db=80.18, CAS ID=154447-35-5, METLIN ID=45528 ] 154447-35-5 NU 7026 -7.365 - 398.1376 7.365 80.18 (397.1303, 4531.56)(398.1324, 1309.84) FindByMolecularFeature C23 H18 N4 O3 1
N-undecanoyl-L-Homoserine lactone N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=80.77, db=80.77, CAS ID=216596-71-3, METLIN ID=45719 ] 216596-71-3 N-undecanoyl-L-Homoserine lactone + 286.2262 5.197 80.77 (287.2335, 9875.21)(288.236, 2127.74) FindByMolecularFeature C15 H27 N O3 1
N-undecanoyl-L-Homoserine lactone +4.742 N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=99.26, db=99.26, CAS ID=216596-71-3, METLIN ID=45719 ] 216596-71-3 N-undecanoyl-L-Homoserine lactone +4.742 + 286.226 4.742 99.26 (287.2333, 180945.36)(288.2366, 30647.05)(289.2393, 3791.56) FindByMolecularFeature C15 H27 N O3 1
Nupharamine Nupharamine [ C15 H25 N O2, overall=83.73, db=83.73, KEGG ID=C17464, METLIN ID=71709 ] Nupharamine + 273.1699 3.832 83.73 C17464 (274.1772, 7845.81)(275.1796, 1388.25) FindByMolecularFeature C15 H25 N O2 1
Nupharamine +4.077 Nupharamine [ C15 H25 N O2, overall=55.23, db=55.23, KEGG ID=C17464, METLIN ID=71709 ] Nupharamine +4.077 + 273.1694 4.077 55.23 C17464 (274.1767, 4989.51)(275.1835, 1627.48) FindByMolecularFeature C15 H25 N O2 1
Nupharidine +6.19 Nupharidine [ C15 H23 N O2, overall=80.06, db=80.06, CAS ID=468-89-3, KEGG ID=C17463, METLIN ID=71708 ] 468-89-3 Nupharidine +6.19 + 249.1715 6.19 80.06 C17463 (250.1788, 4915.24)(251.1826, 860.37) FindByMolecularFeature C15 H23 N O2 1
O-?-D-Glucosylzeatin O-?-D-Glucosylzeatin [ C16 H23 N5 O6, overall=70.21, db=70.21, CAS ID=, KEGG ID=C03423, METLIN ID=64090 ] O-?-D-Glucosylzeatin + 381.1653 1.398 70.21 C03423 (382.1726, 4624.27)(383.1759, 1683.69)(384.1777, 1709.07) FindByMolecularFeature C16 H23 N5 O6 1
O-?-D-Xylosylzeatin +1.091 O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=46.12, db=46.12, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ] O-?-D-Xylosylzeatin +1.091 + 351.1543 1.091 46.12 C03300 (374.1442, 1684.05)(352.161, 1453.28) FindByMolecularFeature C15 H21 N5 O5 1
O-11 O-11 [ C13 H26 O3, overall=51.11, db=51.11, CAS ID=119290-12-9, METLIN ID=62969 ] 119290-12-9 O-11 + 252.1714 7.206 51.11 (253.1787, 3311.62)(254.1787, 1568.47) FindByMolecularFeature C13 H26 O3 1
O6-Methyl-2'-deoxyguanosine +1.845 O6-Methyl-2'-deoxyguanosine [ C11 H15 N5 O4, overall=71.77, db=71.77, KEGG ID=C05031, METLIN ID=66286 ] O6-Methyl-2'-deoxyguanosine +1.845 + 281.1129 1.845 71.77 C05031 (282.1202, 10229.47)(283.1245, 2084.5) FindByMolecularFeature C11 H15 N5 O4 1
O-Acetylcypholophine -7.288 O-Acetylcypholophine [ C20 H28 N2 O4, overall=77.69, db=77.69, CAS ID=26482-11-1, KEGG ID=C10564, METLIN ID=68387 ] 26482-11-1 O-Acetylcypholophine -7.288 - 360.2032 7.288 77.69 C10564 (359.196, 4917.21)(360.1993, 1088.85) FindByMolecularFeature C20 H28 N2 O4 1
O-Acetylhomoserine -1.387 O-Acetylhomoserine [ C6 H11 N O4, overall=47.52, db=47.52, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ] 7540-67-2 O-Acetylhomoserine -1.387 - 161.0686 1.387 47.52 C01077 (160.0614, 4489.79)(220.0821, 1380.73) FindByMolecularFeature C6 H11 N O4 1
Obacunone Obacunone [ C26 H30 O7, overall=72.84, db=72.84, CAS ID=751-03-1, KEGG ID=C08775, METLIN ID=67193 ] 751-03-1 Obacunone + 454.2002 8.27 72.84 C08775 (477.1877, 1657.7)(455.2077, 5561.14)(456.2109, 1855.22) FindByMolecularFeature C26 H30 O7 1
Obliquine Obliquine [ C26 H28 N2 O5, overall=56.43, db=56.43, KEGG ID=C12183, METLIN ID=69350 ] Obliquine - 494.2058 7.8 56.43 C12183 (493.1985, 6690.56)(494.2017, 1669.38)(495.1966, 2455.55)(496.1984, 648.1) FindByMolecularFeature C26 H28 N2 O5 1
O-butanoyl-carnitine +1.62 O-butanoyl-carnitine [ C11 H22 N O4, overall=47.31, db=47.31, KEGG ID=C02862, METLIN ID=36666 ] O-butanoyl-carnitine +1.62 + 231.1481 1.62 47.31 C02862 (254.1385, 2933.28)(232.1546, 4594.15) FindByMolecularFeature C11 H22 N O4 1
Octanoic acid, 3-amino-, (1)- +4.614 Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=47.40, db=47.40, Lipid ID=LMFA01100020, METLIN ID=74873 ] Octanoic acid, 3-amino-, (1)- +4.614 + 142.1003 4.614 47.4 (165.0909, 1422.26)(160.1334, 3792.83) FindByMolecularFeature C8 H17 N O2 1 LMFA01100020
Octanoylglucuronide Octanoylglucuronide [ C14 H24 O8, overall=72.07, db=72.07, CAS ID=99910-55-1, KEGG ID=C03033, METLIN ID=61665, HMP ID=HMDB10347 ] 99910-55-1 Octanoylglucuronide + 320.1449 3.424 72.07 C03033 (321.1522, 14076.68)(322.1579, 2146.0)(323.1591, 1377.08) FindByMolecularFeature C14 H24 O8 1 HMDB10347
O-Desmethylvenlafaxine O-Desmethylvenlafaxine [ C16 H25 N O2, overall=85.80, db=85.80, CAS ID=93413-62-8, METLIN ID=3006 ] 93413-62-8 O-Desmethylvenlafaxine + 263.189 5.404 85.8 (264.1963, 74404.11)(265.1992, 13338.25) FindByMolecularFeature C16 H25 N O2 1
O-Desmethylverapamil O-Desmethylverapamil [ C26 H36 N2 O4, overall=99.54, db=99.54, CAS ID=67018-80-8, METLIN ID=3012 ] 67018-80-8 O-Desmethylverapamil + 440.2677 7.594 99.54 (441.275, 128395.05)(442.278, 37921.56)(443.2798, 6918.59) FindByMolecularFeature C26 H36 N2 O4 1
O-Desmethylverapamil +7.677 O-Desmethylverapamil [ C26 H36 N2 O4, overall=95.71, db=95.71, CAS ID=67018-80-8, METLIN ID=3012 ] 67018-80-8 O-Desmethylverapamil +7.677 + 440.2674 7.677 95.71 (441.2747, 22763.26)(442.2788, 7751.73)(443.2819, 1430.39) FindByMolecularFeature C26 H36 N2 O4 1
O-Desmethylverapamil +8.068 O-Desmethylverapamil [ C26 H36 N2 O4, overall=99.44, db=99.44, CAS ID=67018-80-8, METLIN ID=3012 ] 67018-80-8 O-Desmethylverapamil +8.068 + 440.2676 8.068 99.44 (441.2749, 79256.1)(442.2779, 22084.41)(443.2814, 4070.7) FindByMolecularFeature C26 H36 N2 O4 1
Olanzapine +1.68 Olanzapine [ C17 H20 N4 S, overall=46.80, db=46.80, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +1.68 + 307.1876 1.68 46.8 C07322 (330.1742, 1981.02)(308.1967, 1625.59) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012
Olanzapine +2.24 Olanzapine [ C17 H20 N4 S, overall=67.54, db=67.54, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +2.24 + 334.1244 2.24 67.54 C07322 (335.1317, 11903.91)(336.1337, 2796.06) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012
Olanzapine +2.515 Olanzapine [ C17 H20 N4 S, overall=67.49, db=67.49, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +2.515 + 312.1424 2.515 67.49 C07322 (335.1316, 18802.25)(336.1345, 2879.75)(330.176, 2002.14) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012
Olanzapine -3.2 Olanzapine [ C17 H20 N4 S, overall=72.07, db=72.07, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine -3.2 - 312.1411 3.2 72.07 C07322 (311.1339, 8156.21)(312.1373, 1143.49) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012
Oleandomycin Oleandomycin [ C35 H61 N O12, overall=53.16, db=53.16, CAS ID=3922-90-5, METLIN ID=44103 ] 3922-90-5 Oleandomycin + 687.4155 6.075 53.16 (688.4228, 9979.35)(689.4263, 2881.34) FindByMolecularFeature C35 H61 N O12 1
Olivacine Olivacine [ C17 H14 N2, overall=30.93, db=30.93, CAS ID=484-49-1, KEGG ID=C09230, METLIN ID=67537 ] 484-49-1 Olivacine + 246.1147 5.693 30.93 C09230 (269.1027, 2110.45)(247.1229, 1901.88) FindByMolecularFeature C17 H14 N2 1
Olivacine +3.674 Olivacine [ C17 H14 N2, overall=36.76, db=36.76, CAS ID=484-49-1, KEGG ID=C09230, METLIN ID=67537 ] 484-49-1 Olivacine +3.674 + 246.1132 3.674 36.76 C09230 (269.1032, 4331.37)(264.1457, 2946.23) FindByMolecularFeature C17 H14 N2 1
Olomoucine +3.472 Olomoucine [ C15 H18 N6 O, overall=77.93, db=77.93, CAS ID=101622-51-9, METLIN ID=45229 ] 101622-51-9 Olomoucine +3.472 + 298.1538 3.472 77.93 (299.161, 37819.32)(300.1632, 6014.14)(301.1699, 3659.61) FindByMolecularFeature C15 H18 N6 O 1
Olprinone +1.86 Olprinone [ C14 H10 N4 O, overall=66.61, db=66.61, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ] 119615-63-3 Olprinone +1.86 + 267.1109 1.86 66.61 C13546 (268.1182, 4017.75)(269.1206, 1078.34) FindByMolecularFeature C14 H10 N4 O 1
Olprinone +2.986 Olprinone [ C14 H10 N4 O, overall=84.01, db=84.01, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ] 119615-63-3 Olprinone +2.986 + 267.1111 2.986 84.01 C13546 (268.1184, 12618.5)(269.1215, 2242.96) FindByMolecularFeature C14 H10 N4 O 1
Olprinone +3.185 Olprinone [ C14 H10 N4 O, overall=83.50, db=83.50, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ] 119615-63-3 Olprinone +3.185 + 267.1114 3.185 83.5 C13546 (268.1186, 50678.6)(269.1222, 9727.19) FindByMolecularFeature C14 H10 N4 O 1
omega-3-Arachidonic acid omega-3-Arachidonic acid [ C20 H32 O2, overall=70.36, db=70.36, Lipid ID=LMFA01030818, METLIN ID=74354 ] omega-3-Arachidonic acid + 304.2394 11.561 70.36 (305.2467, 4484.7)(306.2507, 1416.27) FindByMolecularFeature C20 H32 O2 1 LMFA01030818
omega-Carboxy-N-acetyl-LTE4 -7.759 omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=36.45, db=36.45, KEGG ID=C11629, METLIN ID=69140 ] omega-Carboxy-N-acetyl-LTE4 -7.759 - 557.2258 7.759 36.45 C11629 (556.2186, 1834.55)(557.2207, 885.22) FindByMolecularFeature C25 H37 N O8 S 1
omega-Carboxy-N-acetyl-LTE4 -7.876 omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=43.03, db=43.03, KEGG ID=C11629, METLIN ID=69140 ] omega-Carboxy-N-acetyl-LTE4 -7.876 - 557.2251 7.876 43.03 C11629 (556.2178, 6683.65)(557.2212, 1799.09) FindByMolecularFeature C25 H37 N O8 S 1
Omethoate Omethoate [ C5 H12 N O4 P S, overall=61.84, db=61.84, CAS ID=1113-02-6, KEGG ID=C18662, METLIN ID=72448 ] 1113-02-6 Omethoate - 273.0426 1.388 61.84 C18662 (272.0353, 4668.7)(273.0381, 828.32) FindByMolecularFeature C5 H12 N O4 P S 1
Onchidal +9.342 Onchidal [ C17 H24 O3, overall=35.42, db=35.42, CAS ID=67656-42-2, KEGG ID=C20000, METLIN ID=73485 ] 67656-42-2 Onchidal +9.342 + 276.1747 9.342 35.42 C20000 (277.1831, 1505.5)(294.2083, 7142.11) FindByMolecularFeature C17 H24 O3 1
Ondansetron Ondansetron [ C18 H19 N3 O, overall=38.94, db=38.94, CAS ID=99614-02-5, KEGG ID=C07325, METLIN ID=1646, HMP ID=HMDB05035 ] 99614-02-5 Ondansetron + 293.1518 1.631 38.94 C07325 (316.1404, 3076.31)(294.1611, 1312.68) FindByMolecularFeature C18 H19 N3 O 1 HMDB05035
O-Phosphoviomycin O-Phosphoviomycin [ C25 H44 N13 O13 P, overall=66.24, db=66.24, KEGG ID=C02574, METLIN ID=65791 ] O-Phosphoviomycin - 765.2898 1.395 66.24 C02574 (764.2825, 2012.71)(765.2841, 718.47) FindByMolecularFeature C25 H44 N13 O13 P 1
ORG 20599 ORG 20599 [ C25 H40 Cl N O3, overall=28.32, db=28.32, KEGG ID=C13804, METLIN ID=69711 ] ORG 20599 + 437.2723 10.134 28.32 C13804 (460.2621, 3213.1)(438.2771, 1352.29) FindByMolecularFeature C25 H40 Cl N O3 1
Oscillatoxin A Oscillatoxin A [ C31 H46 O10, overall=60.85, db=60.85, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ] 66671-95-2 Oscillatoxin A - 624.3147 7.993 60.85 C16771 (623.3074, 2236.06)(624.3089, 1106.1) FindByMolecularFeature C31 H46 O10 1
Oscillatoxin A -8.072 Oscillatoxin A [ C31 H46 O10, overall=68.58, db=68.58, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ] 66671-95-2 Oscillatoxin A -8.072 - 624.3147 8.072 68.58 C16771 (623.3074, 3020.33)(624.3089, 1191.54) FindByMolecularFeature C31 H46 O10 1
Oscillatoxin A -8.42 Oscillatoxin A [ C31 H46 O10, overall=65.72, db=65.72, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ] 66671-95-2 Oscillatoxin A -8.42 - 624.3138 8.42 65.72 C16771 (623.3065, 2526.94)(624.3101, 1127.12) FindByMolecularFeature C31 H46 O10 1
Oscillatoxin A -8.547 Oscillatoxin A [ C31 H46 O10, overall=66.91, db=66.91, CAS ID=66671-95-2, KEGG ID=C16771, METLIN ID=71331 ] 66671-95-2 Oscillatoxin A -8.547 - 624.3141 8.547 66.91 C16771 (623.3068, 3101.74)(624.3109, 1357.62) FindByMolecularFeature C31 H46 O10 1
Osthol Osthol [ C15 H16 O3, overall=64.36, db=64.36, CAS ID=484-12-8, KEGG ID=C09280, METLIN ID=44022 ] 484-12-8 Osthol + 266.0915 1.398 64.36 C09280 (267.0988, 14562.2)(268.1035, 4247.94) FindByMolecularFeature C15 H16 O3 1
OTK OTK [ C19 H33 F3 O, overall=69.60, db=69.60, CAS ID=177987-23-4, METLIN ID=64851 ] 177987-23-4 OTK + 356.2296 5.813 69.6 (357.2369, 14073.0)(358.2378, 1980.05) FindByMolecularFeature C19 H33 F3 O 1
Otonecine +3.831 Otonecine [ C9 H15 N O3, overall=47.59, db=47.59, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine +3.831 + 185.1053 3.831 47.59 C10356 (393.2013, 1361.39)(186.1124, 2350.86) FindByMolecularFeature C9 H15 N O3 1
Ovaliflavanone B Ovaliflavanone B [ C20 H20 O3, overall=47.56, db=47.56, Lipid ID=LMPK12140012, METLIN ID=52502 ] Ovaliflavanone B + 308.1409 1.282 47.56 (331.1306, 3548.53)(326.174, 2460.51) FindByMolecularFeature C20 H20 O3 1 LMPK12140012
Ovaliflavanone B +1.395 Ovaliflavanone B [ C20 H20 O3, overall=44.49, db=44.49, Lipid ID=LMPK12140012, METLIN ID=52502 ] Ovaliflavanone B +1.395 + 308.1388 1.395 44.49 (309.144, 2915.18)(326.1741, 4443.34) FindByMolecularFeature C20 H20 O3 1 LMPK12140012
Oxaloglutarate Oxaloglutarate [ C7 H8 O7, overall=60.04, db=60.04, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ] Oxaloglutarate - 264.0506 2.45 60.04 C05533 (263.0433, 8714.72)(264.0466, 1045.49)(265.0411, 3316.89) FindByMolecularFeature C7 H8 O7 1
Oxaloglutarate -2.508 Oxaloglutarate [ C7 H8 O7, overall=55.01, db=55.01, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ] Oxaloglutarate -2.508 - 264.051 2.508 55.01 C05533 (263.0437, 9520.43)(264.0482, 1144.08) FindByMolecularFeature C7 H8 O7 1
Oxaloglutarate -2.544 Oxaloglutarate [ C7 H8 O7, overall=59.42, db=59.42, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ] Oxaloglutarate -2.544 - 264.0509 2.544 59.42 C05533 (263.0436, 7908.28)(264.0467, 960.95) FindByMolecularFeature C7 H8 O7 1
Oxamflatin Oxamflatin [ C17 H14 N2 O4 S, overall=97.86, db=97.86, CAS ID=151720-43-3, METLIN ID=64801 ] 151720-43-3 Oxamflatin + 359.094 5.475 97.86 (360.1013, 50720.52)(361.1051, 10185.48)(362.102, 3112.37) FindByMolecularFeature C17 H14 N2 O4 S 1
Oxandrolone Oxandrolone [ C19 H30 O3, overall=41.97, db=41.97, CAS ID=, KEGG ID=C07346, METLIN ID=43287 ] Oxandrolone + 306.2194 7.256 41.97 C07346 (329.2096, 1767.26)(324.252, 2046.88) FindByMolecularFeature C19 H30 O3 1
Oxaprozin Oxaprozin [ C18 H15 N O3, overall=55.52, db=55.52, CAS ID=21256-18-8, KEGG ID=C07356, METLIN ID=43288 ] 21256-18-8 Oxaprozin + 310.1288 3.567 55.52 C07356 (311.1361, 6346.74)(312.1481, 2134.49) FindByMolecularFeature C18 H15 N O3 1
Oxaprozin +5.087 Oxaprozin [ C18 H15 N O3, overall=64.08, db=64.08, CAS ID=21256-18-8, KEGG ID=C07356, METLIN ID=43288 ] 21256-18-8 Oxaprozin +5.087 + 310.1327 5.087 64.08 C07356 (311.14, 5872.38)(312.1431, 1948.53) FindByMolecularFeature C18 H15 N O3 1
Oxaprozin +5.122 Oxaprozin [ C18 H15 N O3, overall=75.61, db=75.61, CAS ID=21256-18-8, KEGG ID=C07356, METLIN ID=43288 ] 21256-18-8 Oxaprozin +5.122 + 293.1062 5.122 75.61 C07356 (294.1135, 10034.83)(295.1179, 2379.67) FindByMolecularFeature C18 H15 N O3 1
Oxfendazole Oxfendazole [ C15 H13 N3 O3 S, overall=72.69, db=72.69, CAS ID=53716-50-0, METLIN ID=43289 ] 53716-50-0 Oxfendazole + 315.0683 4.525 72.69 (316.0756, 13863.13)(317.0792, 2829.39) FindByMolecularFeature C15 H13 N3 O3 S 1
Oxidized dinoflagellate luciferin Oxidized dinoflagellate luciferin [ C33 H38 N4 O7, overall=63.19, db=63.19, KEGG ID=C19705, METLIN ID=73309 ] Oxidized dinoflagellate luciferin + 602.2735 7.197 63.19 C19705 (603.2808, 2934.05)(604.2843, 1538.08) FindByMolecularFeature C33 H38 N4 O7 1
Oxonic acid Oxonic acid [ C4 H3 N3 O4, overall=39.54, db=39.54, CAS ID=2207-75-2, KEGG ID=C15997, METLIN ID=71123 ] 2207-75-2 Oxonic acid - 157.014 0.964 39.54 C15997 (156.008, 5431.06)(216.0302, 2457.55)(202.0118, 31452.1) FindByMolecularFeature C4 H3 N3 O4 1
Oxprenolol glucuronide Oxprenolol glucuronide [ C21 H31 N O9, overall=77.69, db=77.69, CAS ID=53564-66-2, METLIN ID=1682 ] 53564-66-2 Oxprenolol glucuronide + 463.1817 3.086 77.69 (464.189, 8901.6)(465.1931, 2474.28) FindByMolecularFeature C21 H31 N O9 1
o-Xylene o-Xylene [ C8 H10, overall=47.08, db=47.08, CAS ID=95-47-6, KEGG ID=C07212, METLIN ID=66607 ] 95-47-6 o-Xylene + 106.0777 5.197 47.08 C07212 (107.0847, 1798.02)(124.1118, 2183.18) FindByMolecularFeature C8 H10 1
p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol [ C17 H16 O2, overall=47.12, db=47.12, KEGG ID=C14897, METLIN ID=70400 ] p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol + 252.1139 3.409 47.12 C14897 (275.1039, 3130.91)(253.1197, 2661.5) FindByMolecularFeature C17 H16 O2 1
p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid -5.066 p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid [ C13 H19 N O5 S, overall=39.00, db=39.00, CAS ID=28242-02-6, METLIN ID=2089 ] 28242-02-6 p-[N-Propyl-N-(2-hydroxypropyl)sulfamoyl]benzoic acid -5.066 - 301.098 5.066 39 (300.0907, 4131.91)(301.1052, 1205.94) FindByMolecularFeature C13 H19 N O5 S 1
PA(10:0/10:0)[U] PA(10:0/10:0)[U] [ C23 H45 O8 P, overall=69.72, db=69.72, Lipid ID=LMGP10010029, METLIN ID=40925 ] PA(10:0/10:0)[U] + 502.2677 7.158 69.72 (503.275, 4162.99)(504.2788, 1446.8) FindByMolecularFeature C23 H45 O8 P 1 LMGP10010029
PA(12:0/20:4(5Z,8Z,11Z,14Z)) PA(12:0/20:4(5Z,8Z,11Z,14Z)) [ C35 H61 O8 P, overall=50.00, db=50.00, Lipid ID=LMGP10010060, METLIN ID=81226 ] PA(12:0/20:4(5Z,8Z,11Z,14Z)) + 662.3971 6.672 50 (663.4044, 3196.22)(664.3974, 2501.74) FindByMolecularFeature C35 H61 O8 P 1 LMGP10010060
PA(13:0/18:4(6Z,9Z,12Z,15Z)) PA(13:0/18:4(6Z,9Z,12Z,15Z)) [ C34 H59 O8 P, overall=68.81, db=68.81, Lipid ID=LMGP10010079, METLIN ID=81245 ] PA(13:0/18:4(6Z,9Z,12Z,15Z)) - 672.3985 7.905 68.81 (671.3912, 2277.43)(672.3949, 842.67) FindByMolecularFeature C34 H59 O8 P 1 LMGP10010079
PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C38 H63 O8 P, overall=54.95, db=54.95, Lipid ID=LMGP10010090, METLIN ID=81256 ] PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 700.404 6.344 54.95 (701.4113, 4363.83)(702.4159, 1487.59) FindByMolecularFeature C38 H63 O8 P 1 LMGP10010090
PA(18:2(9Z,12Z)/0:0) PA(18:2(9Z,12Z)/0:0) [ C21 H39 O7 P, overall=61.24, db=61.24, Lipid ID=LMGP10050017, METLIN ID=82336 ] PA(18:2(9Z,12Z)/0:0) + 434.2423 9.38 61.24 (435.2496, 3633.42)(436.2517, 1297.67) FindByMolecularFeature C21 H39 O7 P 1 LMGP10050017
PA(18:2(9Z,12Z)/0:0) +9.891 PA(18:2(9Z,12Z)/0:0) [ C21 H39 O7 P, overall=61.12, db=61.12, Lipid ID=LMGP10050017, METLIN ID=82336 ] PA(18:2(9Z,12Z)/0:0) +9.891 + 434.2413 9.891 61.12 (435.2486, 4538.14)(436.2527, 1548.75) FindByMolecularFeature C21 H39 O7 P 1 LMGP10050017
PA(18:3(6Z,9Z,12Z)/0:0) PA(18:3(6Z,9Z,12Z)/0:0) [ C21 H37 O7 P, overall=78.59, db=78.59, Lipid ID=LMGP10050023, METLIN ID=82342 ] PA(18:3(6Z,9Z,12Z)/0:0) + 432.2293 5.664 78.59 (433.2366, 17122.51)(434.2396, 4299.47)(435.241, 2338.87) FindByMolecularFeature C21 H37 O7 P 1 LMGP10050023
PA(19:3(10Z,13Z,16Z)/0:0) PA(19:3(10Z,13Z,16Z)/0:0) [ C22 H39 O7 P, overall=65.79, db=65.79, Lipid ID=LMGP10050004, METLIN ID=40942 ] PA(19:3(10Z,13Z,16Z)/0:0) - 446.2463 1.048 65.79 (445.2391, 2894.07)(446.2414, 729.15) FindByMolecularFeature C22 H39 O7 P 1 LMGP10050004
PA(20:1(11Z)/14:0) PA(20:1(11Z)/14:0) [ C37 H71 O8 P, overall=18.48, db=18.48, Lipid ID=LMGP10010528, METLIN ID=81694 ] PA(20:1(11Z)/14:0) - 674.4938 0.891 18.48 (1393.9823, 1170.0)(673.487, 3633.18) FindByMolecularFeature C37 H71 O8 P 1 LMGP10010528
PA(20:2(11Z,14Z)/17:2(9Z,12Z)) PA(20:2(11Z,14Z)/17:2(9Z,12Z)) [ C40 H71 O8 P, overall=30.98, db=30.98, Lipid ID=LMGP10010566, METLIN ID=81732 ] PA(20:2(11Z,14Z)/17:2(9Z,12Z)) - 710.4933 0.891 30.98 (1419.982, 1514.47)(709.4853, 2397.77) FindByMolecularFeature C40 H71 O8 P 1 LMGP10010566
PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) [ C45 H77 O8 P, overall=28.00, db=28.00, Lipid ID=LMGP10010585, METLIN ID=81751 ] PA(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z)) + 776.5331 0.899 28 (799.5202, 2902.14)(794.5692, 2880.94) FindByMolecularFeature C45 H77 O8 P 1 LMGP10010585
PA(21:0/0:0) PA(21:0/0:0) [ C24 H49 O7 P, overall=49.93, db=49.93, Lipid ID=LMGP10050032, METLIN ID=82351 ] PA(21:0/0:0) + 502.3001 6.45 49.93 (503.3074, 3145.43)(504.319, 1625.52) FindByMolecularFeature C24 H49 O7 P 1 LMGP10050032
PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C41 H71 O7 P, overall=46.90, db=46.90, Lipid ID=LMGP10020090, METLIN ID=82236 ] PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 706.4934 0.892 46.9 (1411.9705, 1023.34)(705.4872, 3026.37) FindByMolecularFeature C41 H71 O7 P 1 LMGP10020090
PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +13.121 PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C41 H71 O7 P, overall=56.26, db=56.26, Lipid ID=LMGP10020090, METLIN ID=82236 ] PA(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +13.121 + 706.4954 13.121 56.26 (707.5027, 5465.13)(708.5079, 2962.3) FindByMolecularFeature C41 H71 O7 P 1 LMGP10020090
PA(O-18:0/18:4(6Z,9Z,12Z,15Z)) PA(O-18:0/18:4(6Z,9Z,12Z,15Z)) [ C39 H71 O7 P, overall=47.46, db=47.46, Lipid ID=LMGP10020032, METLIN ID=82178 ] PA(O-18:0/18:4(6Z,9Z,12Z,15Z)) - 682.4939 0.891 47.46 (1409.9854, 1173.32)(681.4868, 2364.18) FindByMolecularFeature C39 H71 O7 P 1 LMGP10020032
PA(O-20:0/14:0) PA(O-20:0/14:0) [ C37 H75 O7 P, overall=29.41, db=29.41, Lipid ID=LMGP10020044, METLIN ID=82190 ] PA(O-20:0/14:0) - 662.5221 0.889 29.41 (1324.0426, 1049.77)(661.5138, 2786.33) FindByMolecularFeature C37 H75 O7 P 1 LMGP10020044
PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C39 H67 O7 P, overall=38.58, db=38.58, Lipid ID=LMGP10030022, METLIN ID=82262 ] PA(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) - 724.47 0.892 38.58 (723.4628, 2118.38)(724.4588, 2266.84)(725.4579, 1432.96) FindByMolecularFeature C39 H67 O7 P 1 LMGP10030022
Paclobutrazol +4.311 Paclobutrazol [ C15 H20 Cl N3 O, overall=47.62, db=47.62, CAS ID=76738-62-0, KEGG ID=C18479, METLIN ID=72285 ] 76738-62-0 Paclobutrazol +4.311 + 293.1307 4.311 47.62 C18479 (316.1229, 1613.5)(311.1633, 2669.49) FindByMolecularFeature C15 H20 Cl N3 O 1
Paeonilactone C Paeonilactone C [ C17 H18 O6, overall=81.50, db=81.50, KEGG ID=C17456, METLIN ID=71702 ] Paeonilactone C - 364.1149 5.416 81.5 C17456 (363.1076, 7341.43)(364.1115, 1415.29) FindByMolecularFeature C17 H18 O6 1
Palmitoleoyl 3-carbacyclic Phosphatidic Acid Palmitoleoyl 3-carbacyclic Phosphatidic Acid [ C20 H37 O5 P, overall=47.58, db=47.58, CAS ID=910228-13-6, METLIN ID=44868 ] 910228-13-6 Palmitoleoyl 3-carbacyclic Phosphatidic Acid + 388.2388 5.385 47.58 (411.2272, 1942.59)(799.472, 1404.21) FindByMolecularFeature C20 H37 O5 P 1
Palmitoyl dopamine Palmitoyl dopamine [ C24 H41 N O3, overall=72.88, db=72.88, CAS ID=136181-87-8, METLIN ID=43427 ] 136181-87-8 Palmitoyl dopamine + 391.3081 7.471 72.88 (392.3154, 5225.61)(393.3184, 1817.77) FindByMolecularFeature C24 H41 N O3 1
Palmityl Trifluoromethyl Ketone Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=77.06, db=77.06, CAS ID=141022-99-3, METLIN ID=63017 ] 141022-99-3 Palmityl Trifluoromethyl Ketone + 330.2157 4.598 77.06 (331.223, 13569.89)(332.2235, 2924.0) FindByMolecularFeature C17 H31 F3 O 1
Panaxynol Panaxynol [ C17 H24 O, overall=50.96, db=50.96, Lipid ID=LMFA05000019, KEGG ID=C17447, METLIN ID=36476 ] Panaxynol + 266.1667 11.474 50.96 C17447 (267.174, 4035.3)(268.177, 1348.11) FindByMolecularFeature C17 H24 O 1 LMFA05000019
Panfuran S Panfuran S [ C11 H11 N5 O5, overall=54.25, db=54.25, CAS ID=794-93-4, KEGG ID=C19289, METLIN ID=73006 ] 794-93-4 Panfuran S + 310.1002 4.372 54.25 C19289 (311.1075, 4762.79)(312.1105, 1179.6) FindByMolecularFeature C11 H11 N5 O5 1
Panfuran S +0.973 Panfuran S [ C11 H11 N5 O5, overall=26.85, db=26.85, CAS ID=794-93-4, KEGG ID=C19289, METLIN ID=73006 ] 794-93-4 Panfuran S +0.973 + 293.0787 0.973 26.85 C19289 (316.0678, 3263.29)(311.1126, 6005.24) FindByMolecularFeature C11 H11 N5 O5 1
Pantothenic Acid -1.395 Pantothenic Acid [ C9 H17 N O5, overall=46.37, db=46.37, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 Pantothenic Acid -1.395 - 219.1102 1.395 46.37 C00864 (218.103, 1242.84)(278.124, 3151.29) FindByMolecularFeature C9 H17 N O5 1
para-Anisidine +3.94 para-Anisidine [ C7 H9 N O, overall=47.33, db=47.33, CAS ID=104-94-9, KEGG ID=C19326, METLIN ID=73035 ] 104-94-9 para-Anisidine +3.94 + 106.0421 3.94 47.33 C19326 (124.0759, 5089.3)(230.1181, 2945.75) FindByMolecularFeature C7 H9 N O 1
para-Cresidine +2.667 para-Cresidine [ C8 H11 N O, overall=50.33, db=50.33, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ] 120-71-8 para-Cresidine +2.667 + 137.0817 2.667 50.33 C19216 (138.089, 14541.97)(139.0921, 2425.51) FindByMolecularFeature C8 H11 N O 1
para-Phenylenediamine +0.869 para-Phenylenediamine [ C6 H8 N2, overall=47.26, db=47.26, CAS ID=106-50-3, KEGG ID=C19499, METLIN ID=73191 ] 106-50-3 para-Phenylenediamine +0.869 + 108.069 0.869 47.26 C19499 (109.0761, 1094.49)(126.1028, 10958.63) FindByMolecularFeature C6 H8 N2 1
Parrisaponin Parrisaponin [ C52 H86 O20, overall=48.31, db=48.31, Lipid ID=LMST01080058, METLIN ID=84214 ] Parrisaponin - 1090.5961 5.887 48.31 (1089.5887, 2683.21)(1090.5941, 1161.24) FindByMolecularFeature C52 H86 O20 1 LMST01080058
Parsonsine Parsonsine [ C22 H33 N O8, overall=57.29, db=57.29, CAS ID=72213-98-0, KEGG ID=C10357, METLIN ID=68273 ] 72213-98-0 Parsonsine + 461.1995 3.414 57.29 C10357 (462.2068, 24161.0)(463.2129, 4235.42) FindByMolecularFeature C22 H33 N O8 1
Paucin Paucin [ C23 H32 O10, overall=58.16, db=58.16, CAS ID=26836-43-1, KEGG ID=C09525, METLIN ID=67776 ] 26836-43-1 Paucin + 468.2015 10.006 58.16 C09525 (469.2088, 2983.94)(470.2145, 1139.56)(471.2065, 1289.16) FindByMolecularFeature C23 H32 O10 1
PC(0:0/8:0)[U] PC(0:0/8:0)[U] [ C16 H35 N O7 P, overall=15.25, db=15.25, Lipid ID=LMGP01050097, METLIN ID=40363 ] PC(0:0/8:0)[U] - 361.7148 0.892 15.25 (768.4302, 3753.45)(769.4368, 1736.85)(770.4304, 3671.83)(360.7051, 1565.21) FindByMolecularFeature C16 H35 N O7 P 1 LMGP01050097
PC(O-18:0/O-18:0)[U] PC(O-18:0/O-18:0)[U] [ C44 H93 N O6 P, overall=45.62, db=45.62, Lipid ID=LMGP01040052, METLIN ID=40224 ] PC(O-18:0/O-18:0)[U] - 703.661 0.877 45.62 (702.6539, 2133.9)(762.6748, 3519.52) FindByMolecularFeature C44 H93 N O6 P 1 LMGP01040052
p-Coumaroylputrescine +1.404 p-Coumaroylputrescine [ C13 H18 N2 O2, overall=57.38, db=57.38, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine +1.404 + 269.1742 1.404 57.38 C18326 (252.1713, 14169.38)(253.1712, 4169.0)(270.1788, 2875.46) FindByMolecularFeature C13 H18 N2 O2 1
p-Coumaroylputrescine +3.809 p-Coumaroylputrescine [ C13 H18 N2 O2, overall=59.62, db=59.62, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine +3.809 + 234.1375 3.809 59.62 C18326 (235.1448, 9276.12)(236.1473, 3111.93) FindByMolecularFeature C13 H18 N2 O2 1
p-Coumaroylputrescine +4.201 p-Coumaroylputrescine [ C13 H18 N2 O2, overall=61.06, db=61.06, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine +4.201 + 251.1631 4.201 61.06 C18326 (252.1704, 7151.58)(253.1653, 1471.93) FindByMolecularFeature C13 H18 N2 O2 1
PD 98059 PD 98059 [ C16 H13 N O3, overall=26.64, db=26.64, CAS ID=167869-21-8, METLIN ID=64632 ] 167869-21-8 PD 98059 + 267.0881 3.227 26.64 (290.0761, 4116.09)(268.0963, 3192.97) FindByMolecularFeature C16 H13 N O3 1
PE(13:0/0:0) +5.539 PE(13:0/0:0) [ C18 H38 N O7 P, overall=66.27, db=66.27, Lipid ID=LMGP02050007, METLIN ID=46713 ] PE(13:0/0:0) +5.539 + 411.2366 5.539 66.27 (412.2438, 6329.49)(413.2474, 1728.51) FindByMolecularFeature C18 H38 N O7 P 1 LMGP02050007
PE(15:0/0:0) PE(15:0/0:0) [ C20 H42 N O7 P, overall=80.63, db=80.63, Lipid ID=LMGP02050031, METLIN ID=77697 ] PE(15:0/0:0) + 456.2969 11.81 80.63 (457.3042, 21349.94)(458.3086, 4378.89) FindByMolecularFeature C20 H42 N O7 P 1 LMGP02050031
PE(16:0/0:0) PE(16:0/0:0) [ C21 H44 N O7 P, overall=69.84, db=69.84, Lipid ID=LMGP02050002, METLIN ID=40776 ] PE(16:0/0:0) - 499.2931 10.572 69.84 (498.2858, 3037.84)(499.2883, 879.47) FindByMolecularFeature C21 H44 N O7 P 1 LMGP02050002
PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) [ C43 H74 N O9 P, overall=21.12, db=21.12, Lipid ID=LMGP20020003, METLIN ID=82384 ] PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) + 779.5052 0.895 21.12 (802.4936, 5698.72)(797.5433, 1914.28) FindByMolecularFeature C43 H74 N O9 P 1 LMGP20020003
PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) -0.884 PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) [ C43 H74 N O9 P, overall=58.16, db=58.16, Lipid ID=LMGP20020003, METLIN ID=82384 ] PE(16:0/22:6(54Z,7Z,10Z,12E,16Z,19Z)(14OH)) -0.884 - 825.5161 0.884 58.16 (824.5088, 4538.25)(825.5093, 1156.33) FindByMolecularFeature C43 H74 N O9 P 1 LMGP20020003
PE(16:1(9Z)/0:0) +5.642 PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=65.70, db=65.70, Lipid ID=LMGP02050010, METLIN ID=77676 ] PE(16:1(9Z)/0:0) +5.642 + 451.2715 5.642 65.7 (452.2787, 10434.44)(453.2848, 2822.34) FindByMolecularFeature C21 H42 N O7 P 1 LMGP02050010
PE(18:2(9Z,12Z)/0:0) +6.386 PE(18:2(9Z,12Z)/0:0) [ C23 H44 N O7 P, overall=67.08, db=67.08, Lipid ID=LMGP02050011, METLIN ID=77677 ] PE(18:2(9Z,12Z)/0:0) +6.386 + 477.2877 6.386 67.08 (478.2949, 12114.98)(479.297, 2202.8) FindByMolecularFeature C23 H44 N O7 P 1 LMGP02050011
PE(18:3(6Z,9Z,12Z)/0:0) PE(18:3(6Z,9Z,12Z)/0:0) [ C23 H42 N O7 P, overall=46.59, db=46.59, Lipid ID=LMGP02050017, METLIN ID=77683 ] PE(18:3(6Z,9Z,12Z)/0:0) + 475.2703 6.361 46.59 (498.2598, 3135.02)(493.3031, 1820.73) FindByMolecularFeature C23 H42 N O7 P 1 LMGP02050017
PE(18:3(6Z,9Z,12Z)/16:0) PE(18:3(6Z,9Z,12Z)/16:0) [ C39 H72 N O8 P, overall=42.94, db=42.94, KEGG ID=C00350, METLIN ID=60528, HMP ID=HMDB09121 ] PE(18:3(6Z,9Z,12Z)/16:0) + 735.4761 12.036 42.94 C00350 (736.4833, 4342.29)(737.4871, 1964.16) FindByMolecularFeature C39 H72 N O8 P 1 HMDB09121
PE(18:3(9Z,12Z,15Z)/16:1(9Z)) PE(18:3(9Z,12Z,15Z)/16:1(9Z)) [ C39 H70 N O8 P, overall=48.28, db=48.28, KEGG ID=C00350, METLIN ID=60561, HMP ID=HMDB09155 ] PE(18:3(9Z,12Z,15Z)/16:1(9Z)) - 711.4843 0.893 48.28 C00350 (710.477, 2832.09)(711.4833, 1498.55)(712.4723, 2441.18) FindByMolecularFeature C39 H70 N O8 P 1 HMDB09155
PE(18:4(6Z,9Z,12Z,15Z)/0:0) +5.34 PE(18:4(6Z,9Z,12Z,15Z)/0:0) [ C23 H40 N O7 P, overall=70.31, db=70.31, Lipid ID=LMGP02050018, METLIN ID=77684 ] PE(18:4(6Z,9Z,12Z,15Z)/0:0) +5.34 + 495.2371 5.34 70.31 (496.2444, 7780.96)(497.2463, 2639.94) FindByMolecularFeature C23 H40 N O7 P 1 LMGP02050018
PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) [ C39 H68 N O8 P, overall=42.22, db=42.22, KEGG ID=C00350, METLIN ID=60594, HMP ID=HMDB09188 ] PE(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)) - 709.4702 0.892 42.22 C00350 (708.463, 5356.22)(709.4788, 2193.88)(710.4548, 6745.25) FindByMolecularFeature C39 H68 N O8 P 1 HMDB09188
PE(20:3(8Z,11Z,14Z)/0:0) PE(20:3(8Z,11Z,14Z)/0:0) [ C25 H46 N O7 P, overall=46.71, db=46.71, Lipid ID=LMGP02050022, METLIN ID=77688 ] PE(20:3(8Z,11Z,14Z)/0:0) + 503.304 6.004 46.71 (504.3113, 12332.62)(505.3033, 4634.09)(506.2943, 1621.73) FindByMolecularFeature C25 H46 N O7 P 1 LMGP02050022
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) -0.892 PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) [ C40 H68 N O8 P, overall=38.98, db=38.98, Lipid ID=LMGP02010967, METLIN ID=77202 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) -0.892 - 721.4698 0.892 38.98 (720.4626, 2454.82)(721.4605, 2071.55)(722.4589, 2944.15) FindByMolecularFeature C40 H68 N O8 P 1 LMGP02010967
PE(22:1(11Z)/0:0) PE(22:1(11Z)/0:0) [ C27 H54 N O7 P, overall=58.92, db=58.92, Lipid ID=LMGP02050023, METLIN ID=77689 ] PE(22:1(11Z)/0:0) + 557.3429 6.592 58.92 (558.3502, 10678.14)(559.3511, 3133.8) FindByMolecularFeature C27 H54 N O7 P 1 LMGP02050023
PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) [ C45 H72 N O8 P, overall=47.60, db=47.60, KEGG ID=C00350, METLIN ID=61013, HMP ID=HMDB09624 ] PE(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)) + 785.4984 0.902 47.6 C00350 (786.5067, 11898.76)(803.5267, 1809.99) FindByMolecularFeature C45 H72 N O8 P 1 HMDB09624
PE(24:0/22:4(7Z,10Z,13Z,16Z)) -14.089 PE(24:0/22:4(7Z,10Z,13Z,16Z)) [ C51 H94 N O8 P, overall=56.40, db=56.40, KEGG ID=C00350, METLIN ID=61120, HMP ID=HMDB09735 ] PE(24:0/22:4(7Z,10Z,13Z,16Z)) -14.089 - 879.6714 14.089 56.4 C00350 (878.6641, 1728.91)(879.6634, 876.65) FindByMolecularFeature C51 H94 N O8 P 1 HMDB09735
PE(9:0/9:0)[U] +6.47 PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=69.72, db=69.72, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] +6.47 + 495.2959 6.47 69.72 (496.3032, 6973.24)(497.3057, 2455.16) FindByMolecularFeature C23 H46 N O8 P 1 LMGP02010285
PE(O-16:0/0:0) PE(O-16:0/0:0) [ C21 H46 N O6 P, overall=41.18, db=41.18, Lipid ID=LMGP02060002, METLIN ID=46716 ] PE(O-16:0/0:0) - 485.3087 8.946 41.18 (484.3014, 2093.38)(485.304, 923.44) FindByMolecularFeature C21 H46 N O6 P 1 LMGP02060002
PE(O-20:0/18:0) -13.74 PE(O-20:0/18:0) [ C43 H88 N O7 P, overall=38.31, db=38.31, Lipid ID=LMGP02020071, METLIN ID=77550 ] PE(O-20:0/18:0) -13.74 - 807.6322 13.74 38.31 (806.6249, 2246.08)(807.6249, 1433.37) FindByMolecularFeature C43 H88 N O7 P 1 LMGP02020071
PE(O-20:0/20:3(8Z,11Z,14Z)) PE(O-20:0/20:3(8Z,11Z,14Z)) [ C45 H86 N O7 P, overall=48.37, db=48.37, Lipid ID=LMGP02020082, METLIN ID=77561 ] PE(O-20:0/20:3(8Z,11Z,14Z)) - 783.6198 0.877 48.37 (782.6126, 3406.69)(783.6041, 1714.8)(784.606, 3439.85) FindByMolecularFeature C45 H86 N O7 P 1 LMGP02020082
PE(P-16:0/16:1(9Z)) PE(P-16:0/16:1(9Z)) [ C37 H72 N O7 P, overall=36.58, db=36.58, Lipid ID=LMGP02030014, METLIN ID=77592 ] PE(P-16:0/16:1(9Z)) - 673.4993 0.891 36.58 (672.4944, 3523.55)(718.4935, 1988.36) FindByMolecularFeature C37 H72 N O7 P 1 LMGP02030014
PE(P-16:0/17:2(9Z,12Z)) PE(P-16:0/17:2(9Z,12Z)) [ C38 H72 N O7 P, overall=27.53, db=27.53, Lipid ID=LMGP02030017, METLIN ID=77595 ] PE(P-16:0/17:2(9Z,12Z)) - 685.5046 0.889 27.53 (684.4973, 7288.17)(685.4955, 5786.43)(686.4926, 6821.11) FindByMolecularFeature C38 H72 N O7 P 1 LMGP02030017
PE(P-18:0/16:1(9Z)) PE(P-18:0/16:1(9Z)) [ C39 H76 N O7 P, overall=44.98, db=44.98, METLIN ID=62178, HMP ID=HMDB11372 ] PE(P-18:0/16:1(9Z)) + 701.5315 12.769 44.98 (702.5388, 4171.71)(703.5407, 1886.65) FindByMolecularFeature C39 H76 N O7 P 1 HMDB11372
Pelargonyl acetic acid Pelargonyl acetic acid [ C11 H20 O3, overall=18.00, db=18.00, Lipid ID=LMFA01060034, METLIN ID=35728 ] Pelargonyl acetic acid + 200.1435 8.356 18 (423.2742, 1738.6)(201.1516, 2075.33) FindByMolecularFeature C11 H20 O3 1 LMFA01060034
Pencycuron Pencycuron [ C19 H21 Cl N2 O, overall=60.96, db=60.96, CAS ID=66063-05-6, KEGG ID=C11012, METLIN ID=68771 ] 66063-05-6 Pencycuron + 345.161 1.625 60.96 C11012 (346.1683, 3650.37)(347.166, 1814.98)(348.1666, 3963.11) FindByMolecularFeature C19 H21 Cl N2 O 1
Pendimethalin +3.811 Pendimethalin [ C13 H19 N3 O4, overall=47.44, db=47.44, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ] 40487-42-1 Pendimethalin +3.811 + 281.1379 3.811 47.44 C11019 (304.128, 1827.16)(299.1716, 7052.61) FindByMolecularFeature C13 H19 N3 O4 1
Pendimethalin +4.205 Pendimethalin [ C13 H19 N3 O4, overall=98.29, db=98.29, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ] 40487-42-1 Pendimethalin +4.205 + 298.1645 4.205 98.29 C11019 (299.1718, 55916.65)(300.1751, 8770.9)(301.1742, 1663.71) FindByMolecularFeature C13 H19 N3 O4 1
Pendimethalin +6.202 Pendimethalin [ C13 H19 N3 O4, overall=29.41, db=29.41, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ] 40487-42-1 Pendimethalin +6.202 + 281.1363 6.202 29.41 C11019 (282.1453, 1876.56)(299.1689, 2320.26) FindByMolecularFeature C13 H19 N3 O4 1
Penicillamine disulfide Penicillamine disulfide [ C10 H20 N2 O4 S2, overall=42.56, db=42.56, CAS ID=20902-45-8, METLIN ID=1730 ] 20902-45-8 Penicillamine disulfide + 296.0854 4.427 42.56 (319.0749, 1943.1)(297.0925, 2233.54) FindByMolecularFeature C10 H20 N2 O4 S2 1
Penicillic acid +3.266 Penicillic acid [ C8 H10 O4, overall=43.70, db=43.70, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid +3.266 + 170.0586 3.266 43.7 C19495 (171.065, 1432.75)(188.0926, 4053.08) FindByMolecularFeature C8 H10 O4 1
Penicillic acid +3.532 Penicillic acid [ C8 H10 O4, overall=40.21, db=40.21, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid +3.532 + 74.0388 3.532 40.21 C19495 (97.0285, 1823.1)(171.0664, 2691.67) FindByMolecularFeature C8 H10 O4 1
Penicillic acid -3.082 Penicillic acid [ C8 H10 O4, overall=47.55, db=47.55, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid -3.082 - 216.0633 3.082 47.55 C19495 (431.1195, 1325.61)(215.056, 2332.78) FindByMolecularFeature C8 H10 O4 1
Penicillic acid -3.512 Penicillic acid [ C8 H10 O4, overall=47.61, db=47.61, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid -3.512 - 170.058 3.512 47.61 C19495 (339.1101, 841.69)(169.0506, 2033.33) FindByMolecularFeature C8 H10 O4 1
Penicillic acid -3.709 Penicillic acid [ C8 H10 O4, overall=46.89, db=46.89, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid -3.709 - 170.0583 3.709 46.89 C19495 (339.1097, 697.22)(169.051, 3208.04) FindByMolecularFeature C8 H10 O4 1
Penicillin G Penicillin G [ C16 H18 N2 O4 S, overall=65.76, db=65.76, CAS ID=61-33-6, KEGG ID=C05551, METLIN ID=1735 ] 61-33-6 Penicillin G + 334.0992 4.055 65.76 C05551 (335.1065, 6848.09)(336.1104, 1822.49) FindByMolecularFeature C16 H18 N2 O4 S 1
Penicillin O Penicillin O [ C13 H18 N2 O4 S2, overall=46.33, db=46.33, CAS ID=87-09-2, KEGG ID=C17405, METLIN ID=71669 ] 87-09-2 Penicillin O - 376.0727 4.953 46.33 C17405 (375.0654, 4512.5)(376.0694, 968.45)(377.0642, 1583.86) FindByMolecularFeature C13 H18 N2 O4 S2 1
Pentacarboxyl porphyrinogen III +3.596 Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=60.91, db=60.91, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ] Pentacarboxyl porphyrinogen III +3.596 + 700.2763 3.596 60.91 (701.2835, 4084.98)(702.2884, 1800.78) FindByMolecularFeature C37 H40 N4 O10 1 HMDB01957
Pentaglutamyl folate Pentaglutamyl folate [ C39 H47 N11 O18, overall=37.63, db=37.63, CAS ID=33611-85-7, METLIN ID=58426, HMP ID=HMDB06487 ] 33611-85-7 Pentaglutamyl folate - 957.3161 0.891 37.63 (956.3088, 1906.57)(957.3168, 1619.0)(958.3116, 1840.61) FindByMolecularFeature C39 H47 N11 O18 1 HMDB06487
Pentahomomethionine Pentahomomethionine [ C10 H21 N O2 S, overall=47.62, db=47.62, CAS ID=, KEGG ID=C17229, METLIN ID=64511 ] Pentahomomethionine + 219.1285 1.399 47.62 C17229 (242.1185, 5144.04)(237.1616, 3706.88) FindByMolecularFeature C10 H21 N O2 S 1
Perindopril lactam Perindopril lactam [ C19 H30 N2 O4, overall=68.17, db=68.17, CAS ID=129970-98-5, METLIN ID=1799 ] 129970-98-5 Perindopril lactam + 367.247 6.134 68.17 (368.2543, 110903.95)(369.2571, 12201.11)(735.5002, 10918.29)(736.5015, 5131.35)(737.5042, 1503.55) FindByMolecularFeature C19 H30 N2 O4 1
Perindoprilat lactam A +6.492 Perindoprilat lactam A [ C17 H26 N2 O4, overall=77.56, db=77.56, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +6.492 + 322.1893 6.492 77.56 (345.1787, 4862.32)(323.1965, 14606.61)(324.2008, 3813.21)(325.1993, 1745.15) FindByMolecularFeature C17 H26 N2 O4 1
Permethrin Permethrin [ C21 H20 Cl2 O3, overall=48.48, db=48.48, CAS ID=52645-53-1, KEGG ID=C19864, METLIN ID=1801 ] 52645-53-1 Permethrin - 436.0867 3.669 48.48 C19864 (435.0793, 8249.01)(436.0827, 1981.0)(417.0712, 744.07) FindByMolecularFeature C21 H20 Cl2 O3 1
Permethrin -4.486 Permethrin [ C21 H20 Cl2 O3, overall=43.15, db=43.15, CAS ID=52645-53-1, KEGG ID=C19864, METLIN ID=1801 ] 52645-53-1 Permethrin -4.486 - 436.0864 4.486 43.15 C19864 (435.0792, 3038.42)(436.0844, 817.23) FindByMolecularFeature C21 H20 Cl2 O3 1
Petalopurpurenol Petalopurpurenol [ C25 H24 O7, overall=79.68, db=79.68, Lipid ID=LMPK12112298, METLIN ID=50714 ] Petalopurpurenol - 436.1515 7.355 79.68 (435.1442, 3827.0)(436.1485, 944.35) FindByMolecularFeature C25 H24 O7 1 LMPK12112298
Petasitenine +1.193 Petasitenine [ C19 H27 N O7, overall=62.24, db=62.24, CAS ID=60102-37-6, KEGG ID=C10359, METLIN ID=68275 ] 60102-37-6 Petasitenine +1.193 + 403.159 1.193 62.24 C10359 (404.1662, 7366.91)(405.1718, 1854.32)(406.1763, 1577.28) FindByMolecularFeature C19 H27 N O7 1
PF-622 +5.645 PF-622 [ C21 H22 N4 O, overall=82.78, db=82.78, CAS ID=898235-65-9, METLIN ID=64709 ] 898235-65-9 PF-622 +5.645 + 346.1784 5.645 82.78 (369.1675, 9682.12)(370.1711, 2443.54)(347.1857, 17625.46)(348.1889, 4242.71) FindByMolecularFeature C21 H22 N4 O 1
PG(12:0/19:0) PG(12:0/19:0) [ C37 H73 O10 P, overall=40.44, db=40.44, Lipid ID=LMGP04010057, METLIN ID=78882 ] PG(12:0/19:0) - 708.4928 0.892 40.44 (707.4855, 5231.59)(708.4851, 4144.9)(709.4851, 3016.75) FindByMolecularFeature C37 H73 O10 P 1 LMGP04010057
PG(13:0/0:0) PG(13:0/0:0) [ C19 H39 O9 P, overall=63.03, db=63.03, Lipid ID=LMGP04050007, METLIN ID=46732 ] PG(13:0/0:0) - 488.237 8.125 63.03 (487.2297, 3941.46)(488.2334, 1287.35) FindByMolecularFeature C19 H39 O9 P 1 LMGP04050007
PG(13:0/22:0) PG(13:0/22:0) [ C41 H81 O10 P, overall=57.48, db=57.48, Lipid ID=LMGP04010088, METLIN ID=78913 ] PG(13:0/22:0) + 764.5583 9.728 57.48 (765.5655, 4824.0)(766.5707, 2602.02) FindByMolecularFeature C41 H81 O10 P 1 LMGP04010088
PG(14:0/0:0) PG(14:0/0:0) [ C20 H41 O9 P, overall=92.87, db=92.87, Lipid ID=LMGP04050012, METLIN ID=80000 ] PG(14:0/0:0) - 502.2529 6.807 92.87 (1003.4977, 966.35)(501.2457, 12128.95)(502.249, 3227.97)(503.2544, 841.27) FindByMolecularFeature C20 H41 O9 P 1 LMGP04050012
PG(14:0/0:0) -6.902 PG(14:0/0:0) [ C20 H41 O9 P, overall=92.49, db=92.49, Lipid ID=LMGP04050012, METLIN ID=80000 ] PG(14:0/0:0) -6.902 - 502.2529 6.902 92.49 (1003.5007, 3267.44)(1004.5038, 2174.3)(1005.5015, 884.85)(501.2455, 20471.31)(502.2485, 5436.17)(503.2524, 1195.68) FindByMolecularFeature C20 H41 O9 P 1 LMGP04050012
PG(14:0/0:0) -7.287 PG(14:0/0:0) [ C20 H41 O9 P, overall=86.79, db=86.79, Lipid ID=LMGP04050012, METLIN ID=80000 ] PG(14:0/0:0) -7.287 - 502.2528 7.287 86.79 (1003.5009, 1196.7)(1004.5006, 819.53)(501.2454, 13853.6)(502.2482, 4094.36)(503.2512, 1046.64) FindByMolecularFeature C20 H41 O9 P 1 LMGP04050012
PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) [ C45 H77 O10 P, overall=63.20, db=63.20, Lipid ID=LMGP04010306, METLIN ID=79131 ] PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) - 854.5295 7.76 63.2 (853.5223, 1949.0)(854.5257, 944.8) FindByMolecularFeature C45 H77 O10 P 1 LMGP04010306
PG(18:2(9Z,12Z)/0:0) -9.057 PG(18:2(9Z,12Z)/0:0) [ C24 H45 O9 P, overall=72.99, db=72.99, Lipid ID=LMGP04050014, METLIN ID=80002 ] PG(18:2(9Z,12Z)/0:0) -9.057 - 554.2852 9.057 72.99 (553.2779, 3308.4)(554.282, 1113.55) FindByMolecularFeature C24 H45 O9 P 1 LMGP04050014
PG(19:1(9Z)/0:0) PG(19:1(9Z)/0:0) [ C25 H49 O9 P, overall=56.29, db=56.29, Lipid ID=LMGP04050022, METLIN ID=80010 ] PG(19:1(9Z)/0:0) + 524.3092 6.888 56.29 (525.3165, 6232.16)(526.3273, 2550.64) FindByMolecularFeature C25 H49 O9 P 1 LMGP04050022
PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C48 H79 O10 P, overall=59.62, db=59.62, Lipid ID=LMGP04010588, METLIN ID=79413 ] PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 846.5423 9.358 59.62 (847.5496, 3830.98)(848.5497, 2126.01) FindByMolecularFeature C48 H79 O10 P 1 LMGP04010588
PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +9.906 PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C48 H79 O10 P, overall=64.33, db=64.33, Lipid ID=LMGP04010588, METLIN ID=79413 ] PG(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +9.906 + 846.5421 9.906 64.33 (829.5408, 2872.6)(847.5488, 6975.44)(848.5513, 3506.39) FindByMolecularFeature C48 H79 O10 P 1 LMGP04010588
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=35.49, db=35.49, Lipid ID=LMGP04010666, METLIN ID=79491 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) + 824.5602 7.785 35.49 (807.5568, 1581.89)(825.5676, 2189.08) FindByMolecularFeature C46 H81 O10 P 1 LMGP04010666
PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.077 PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) [ C46 H81 O10 P, overall=48.61, db=48.61, Lipid ID=LMGP04010666, METLIN ID=79491 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) +9.077 + 824.5618 9.077 48.61 (847.5519, 2732.36)(848.553, 1665.72)(825.5683, 3352.0)(826.5699, 1999.81) FindByMolecularFeature C46 H81 O10 P 1 LMGP04010666
PG(O-18:0/17:0) PG(O-18:0/17:0) [ C41 H83 O9 P, overall=39.99, db=39.99, Lipid ID=LMGP04020024, METLIN ID=79835 ] PG(O-18:0/17:0) + 750.5756 0.902 39.99 (773.5641, 5257.78)(768.6105, 4886.48) FindByMolecularFeature C41 H83 O9 P 1 LMGP04020024
PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H79 O9 P, overall=59.53, db=59.53, Lipid ID=LMGP04020085, METLIN ID=79896 ] PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) - 860.5801 7.765 59.53 (859.5726, 1049.39)(841.5624, 1868.34)(842.5661, 811.98) FindByMolecularFeature C44 H79 O9 P 1 LMGP04020085
PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.056 PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H79 O9 P, overall=47.58, db=47.58, Lipid ID=LMGP04020085, METLIN ID=79896 ] PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) -9.056 - 860.5817 9.056 47.58 (859.5729, 1858.07)(860.5758, 1193.64)(841.5648, 2930.64)(842.5665, 1388.91) FindByMolecularFeature C44 H79 O9 P 1 LMGP04020085
PGE3 1,15-lactone PGE3 1,15-lactone [ C20 H28 O4, overall=63.81, db=63.81, Lipid ID=LMFA03010199, METLIN ID=45954 ] PGE3 1,15-lactone + 354.1799 4.511 63.81 (355.1871, 4765.33)(356.1925, 1626.45) FindByMolecularFeature C20 H28 O4 1 LMFA03010199
PGI2-EA PGI2-EA [ C22 H37 N O5, overall=67.23, db=67.23, Lipid ID=LMFA03010218, METLIN ID=74983 ] PGI2-EA - 455.287 9.235 67.23 (454.2797, 3827.04)(455.2808, 1142.59) FindByMolecularFeature C22 H37 N O5 1 LMFA03010218
Phaclofen Phaclofen [ C9 H13 Cl N O3 P, overall=48.25, db=48.25, CAS ID=114012-12-3, METLIN ID=374 ] 114012-12-3 Phaclofen - 249.0322 1.607 48.25 (248.0249, 7024.59)(249.0328, 1165.25) FindByMolecularFeature C9 H13 Cl N O3 P 1
Phaseolic acid Phaseolic acid [ C13 H12 O8, overall=57.28, db=57.28, CAS ID=53755-04-7, KEGG ID=C10483, METLIN ID=68356 ] 53755-04-7 Phaseolic acid + 313.0791 1.392 57.28 C10483 (314.0863, 4948.84)(315.0884, 1538.27) FindByMolecularFeature C13 H12 O8 1
Phe Arg Ala Phe Arg Ala [ C18 H28 N6 O4, overall=77.68, db=77.68, METLIN ID=22861 ] Phe Arg Ala + 392.2173 3.964 77.68 (393.2246, 8981.08)(394.2255, 2343.97) FindByMolecularFeature C18 H28 N6 O4 1
Phe Cys +4.014 Phe Cys [ C12 H16 N2 O3 S, overall=93.84, db=93.84, METLIN ID=24017 ] Phe Cys +4.014 + 285.1148 4.014 93.84 (286.122, 28463.43)(287.1259, 4223.51)(288.1232, 2218.85) FindByMolecularFeature C12 H16 N2 O3 S 1
Phe Cys +4.12 Phe Cys [ C12 H16 N2 O3 S, overall=74.18, db=74.18, METLIN ID=24017 ] Phe Cys +4.12 + 285.1145 4.12 74.18 (286.1218, 23006.75)(287.1231, 3483.2) FindByMolecularFeature C12 H16 N2 O3 S 1
Phe Gln Gly Phe Gln Gly [ C16 H22 N4 O5, overall=68.89, db=68.89, METLIN ID=21443 ] Phe Gln Gly + 367.1851 1.389 68.89 (368.1924, 4498.77)(369.1952, 1711.84)(370.1998, 2623.48) FindByMolecularFeature C16 H22 N4 O5 1
Phe Glu Glu Phe Glu Glu [ C19 H25 N3 O8, overall=64.44, db=64.44, METLIN ID=18708 ] Phe Glu Glu + 220.095 3.259 64.44 (221.1029, 3237.75)(441.1965, 6668.39)(442.2003, 2217.63) FindByMolecularFeature C19 H25 N3 O8 1
Phe Gly Lys Phe Gly Lys [ C17 H26 N4 O4, overall=33.52, db=33.52, METLIN ID=15984 ] Phe Gly Lys + 350.195 3.298 33.52 (351.2022, 3226.56)(352.1995, 1931.83) FindByMolecularFeature C17 H26 N4 O4 1
Phe His Arg Phe His Arg [ C21 H30 N8 O4, overall=62.70, db=62.70, METLIN ID=15776 ] Phe His Arg + 458.237 10.139 62.7 (459.2443, 12298.56)(460.2607, 3978.47) FindByMolecularFeature C21 H30 N8 O4 1
Phe His Asp Phe His Asp [ C19 H23 N5 O6, overall=47.24, db=47.24, METLIN ID=20877 ] Phe His Asp + 395.18 3.981 47.24 (418.1725, 2252.03)(396.1884, 2083.66)(413.2101, 2028.9) FindByMolecularFeature C19 H23 N5 O6 1
Phe Leu Glu Phe Leu Glu [ C20 H29 N3 O6, overall=63.43, db=63.43, METLIN ID=16696 ] Phe Leu Glu + 424.232 4.672 63.43 (425.2393, 4914.43)(426.2423, 1964.82) FindByMolecularFeature C20 H29 N3 O6 1
Phe Met Pro Phe Met Pro [ C19 H27 N3 O4 S, overall=47.61, db=47.61, METLIN ID=15725 ] Phe Met Pro + 393.1718 1.63 47.61 (416.1615, 4829.76)(394.1775, 1807.06) FindByMolecularFeature C19 H27 N3 O4 S 1
Phe Phe Cys Phe Phe Cys [ C21 H25 N3 O4 S, overall=27.11, db=27.11, METLIN ID=18163 ] Phe Phe Cys + 415.1595 1.404 27.11 (416.1671, 4127.02)(433.1918, 1689.34) FindByMolecularFeature C21 H25 N3 O4 S 1
Phe Phe Thr Phe Phe Thr [ C22 H27 N3 O5, overall=72.71, db=72.71, METLIN ID=21351 ] Phe Phe Thr + 430.2211 4.694 72.71 (431.2283, 3806.78)(432.2317, 1282.68) FindByMolecularFeature C22 H27 N3 O5 1
Phe Pro Ile +5.447 Phe Pro Ile [ C20 H29 N3 O4, overall=73.67, db=73.67, METLIN ID=22192 ] Phe Pro Ile +5.447 + 375.2157 5.447 73.67 (376.223, 5080.37)(377.2281, 1479.31) FindByMolecularFeature C20 H29 N3 O4 1
Phe Pro Ser Phe Pro Ser [ C17 H23 N3 O5, overall=59.41, db=59.41, METLIN ID=19465 ] Phe Pro Ser + 371.1444 4.704 59.41 (372.1517, 3419.13)(373.1562, 1207.01) FindByMolecularFeature C17 H23 N3 O5 1
Phe Ser Phe Ser [ C12 H16 N2 O4, overall=42.96, db=42.96, METLIN ID=23673 ] Phe Ser + 252.1117 3.664 42.96 (253.119, 5992.75)(254.1147, 2392.73) FindByMolecularFeature C12 H16 N2 O4 1
Phe Thr +1.149 Phe Thr [ C13 H18 N2 O4, overall=83.17, db=83.17, METLIN ID=23662 ] Phe Thr +1.149 + 266.1267 1.149 83.17 (267.134, 11777.63)(268.1368, 2193.77) FindByMolecularFeature C13 H18 N2 O4 1
Phe Thr +3.352 Phe Thr [ C13 H18 N2 O4, overall=47.86, db=47.86, METLIN ID=23662 ] Phe Thr +3.352 + 266.1299 3.352 47.86 (267.1372, 5805.66)(268.1326, 2813.48) FindByMolecularFeature C13 H18 N2 O4 1
Phe Thr His Phe Thr His [ C19 H25 N5 O5, overall=65.72, db=65.72, METLIN ID=17847 ] Phe Thr His + 420.213 6.088 65.72 (421.2203, 7656.66)(422.2233, 2688.28) FindByMolecularFeature C19 H25 N5 O5 1
Phe Trp Phe Phe Trp Phe [ C29 H30 N4 O4, overall=71.07, db=71.07, METLIN ID=19174 ] Phe Trp Phe - 558.2483 6.904 71.07 (557.241, 2645.78)(558.2442, 1099.96) FindByMolecularFeature C29 H30 N4 O4 1
Phe Val Lys Phe Val Lys [ C20 H32 N4 O4, overall=80.98, db=80.98, METLIN ID=21377 ] Phe Val Lys + 392.2422 3.529 80.98 (393.2495, 9278.08)(394.2519, 2491.03) FindByMolecularFeature C20 H32 N4 O4 1
Phenazepam Phenazepam [ C15 H10 Br Cl N2 O, overall=70.99, db=70.99, CAS ID=51753-57-2, METLIN ID=64905 ] 51753-57-2 Phenazepam + 364.9933 0.842 70.99 (366.0006, 2491.7)(367.003, 1427.26)(367.9982, 1591.85) FindByMolecularFeature C15 H10 Br Cl N2 O 1
Phenethylamine glucuronide Phenethylamine glucuronide [ C14 H19 N O6, overall=42.60, db=42.60, KEGG ID=C03033, METLIN ID=61646, HMP ID=HMDB10323 ] Phenethylamine glucuronide + 332.159 1.632 42.6 C03033 (315.1562, 12276.58)(316.1473, 5193.95)(317.1587, 2456.82)(333.1642, 2378.97) FindByMolecularFeature C14 H19 N O6 1 HMDB10323
Phenisopham Phenisopham [ C19 H22 N2 O4, overall=57.46, db=57.46, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ] 57375-63-0 Phenisopham - 402.1793 6.481 57.46 C19061 (401.172, 8324.43)(402.1751, 1591.82)(403.1702, 2449.8) FindByMolecularFeature C19 H22 N2 O4 1
Phenisopham -6.694 Phenisopham [ C19 H22 N2 O4, overall=27.72, db=27.72, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ] 57375-63-0 Phenisopham -6.694 - 342.1544 6.694 27.72 C19061 (341.1478, 1823.6)(387.1511, 948.9) FindByMolecularFeature C19 H22 N2 O4 1
Phenkapton +0.877 Phenkapton [ C11 H15 Cl2 O2 P S3, overall=59.25, db=59.25, CAS ID=2275-14-1, KEGG ID=C19010, METLIN ID=72761 ] 2275-14-1 Phenkapton +0.877 + 353.9529 0.877 59.25 C19010 (376.9422, 47454.52)(377.9456, 3474.32)(730.8902, 3280.93) FindByMolecularFeature C11 H15 Cl2 O2 P S3 1
Phenmedipham +5.368 Phenmedipham [ C16 H16 N2 O4, overall=75.67, db=75.67, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ] 13684-63-4 Phenmedipham +5.368 + 300.1118 5.368 75.67 C18420 (323.101, 8032.17)(301.1191, 20473.81)(302.1243, 4178.4)(318.1453, 6477.22)(319.1505, 1379.62) FindByMolecularFeature C16 H16 N2 O4 1
Phenolsulfonphthalein Phenolsulfonphthalein [ C19 H14 O5 S, overall=69.95, db=69.95, CAS ID=143-74-8, KEGG ID=C12600, METLIN ID=69460 ] 143-74-8 Phenolsulfonphthalein - 354.0554 6.188 69.95 C12600 (353.0481, 3237.48)(354.052, 805.26) FindByMolecularFeature C19 H14 O5 S 1
Phenyl acetate Phenyl acetate [ C8 H8 O2, overall=47.47, db=47.47, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate + 136.0521 1.089 47.47 C00548 (154.0861, 2963.67)(273.1103, 1023.58) FindByMolecularFeature C8 H8 O2 1
Phenyl acetate +1.665 Phenyl acetate [ C8 H8 O2, overall=84.56, db=84.56, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate +1.665 + 136.0527 1.665 84.56 C00548 (137.0599, 17111.43)(138.0632, 1694.61)(154.0866, 21611.22)(155.0893, 2546.86) FindByMolecularFeature C8 H8 O2 1
Phenyl acetate +1.678 Phenyl acetate [ C8 H8 O2, overall=22.46, db=22.46, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate +1.678 + 119.0289 1.678 22.46 C00548 (137.0621, 2445.58)(256.0941, 1421.79) FindByMolecularFeature C8 H8 O2 1
Phenyl acetate +1.687 Phenyl acetate [ C8 H8 O2, overall=81.00, db=81.00, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate +1.687 + 136.0526 1.687 81 C00548 (137.0599, 19210.51)(138.0622, 2389.62) FindByMolecularFeature C8 H8 O2 1
Phenyl acetate -3.519 Phenyl acetate [ C8 H8 O2, overall=46.39, db=46.39, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate -3.519 - 136.052 3.519 46.39 C00548 (331.1155, 999.34)(135.0456, 1574.36) FindByMolecularFeature C8 H8 O2 1
Phenyl beta-D-glucopyranoside Phenyl beta-D-glucopyranoside [ C12 H16 O6, overall=43.81, db=43.81, CAS ID=1464-44-4, KEGG ID=C11611, METLIN ID=69132 ] 1464-44-4 Phenyl beta-D-glucopyranoside + 256.0952 4.179 43.81 C11611 (279.0849, 3121.74)(257.1014, 1394.1) FindByMolecularFeature C12 H16 O6 1
Phenyl beta-D-glucopyranoside +4.015 Phenyl beta-D-glucopyranoside [ C12 H16 O6, overall=61.03, db=61.03, CAS ID=1464-44-4, KEGG ID=C11611, METLIN ID=69132 ] 1464-44-4 Phenyl beta-D-glucopyranoside +4.015 + 256.0953 4.015 61.03 C11611 (257.1023, 1998.38)(274.1292, 8340.42)(275.134, 1786.77)(276.1383, 1179.64) FindByMolecularFeature C12 H16 O6 1
Phenyl glucuronide +1.32 Phenyl glucuronide [ C12 H14 O7, overall=25.56, db=25.56, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide +1.32 + 270.0759 1.32 25.56 (271.084, 2626.1)(288.1089, 2576.94) FindByMolecularFeature C12 H14 O7 1
Phenyl glucuronide -3.183 Phenyl glucuronide [ C12 H14 O7, overall=76.40, db=76.40, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -3.183 - 288.0839 3.183 76.4 (287.0764, 1007.67)(269.0661, 7031.32)(270.0709, 1297.91) FindByMolecularFeature C12 H14 O7 1
Phenyl glucuronide -3.744 Phenyl glucuronide [ C12 H14 O7, overall=46.75, db=46.75, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -3.744 - 270.0736 3.744 46.75 (269.0662, 1565.8)(251.0563, 1039.78) FindByMolecularFeature C12 H14 O7 1
Phenyl glucuronide -4.051 Phenyl glucuronide [ C12 H14 O7, overall=72.90, db=72.90, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -4.051 - 270.0735 4.051 72.9 (269.0662, 3572.82)(270.0714, 703.14) FindByMolecularFeature C12 H14 O7 1
Phenylacetothiohydroximate Phenylacetothiohydroximate [ C8 H9 N O S, overall=75.79, db=75.79, CAS ID=, KEGG ID=C03719, METLIN ID=64521 ] Phenylacetothiohydroximate - 213.0453 3.925 75.79 C03719 (212.038, 7152.84)(213.0413, 746.13) FindByMolecularFeature C8 H9 N O S 1
Phenylacetylglycine dimethylamide +1.283 Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=46.51, db=46.51, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ] 6/5/3738 Phenylacetylglycine dimethylamide +1.283 + 220.1218 1.283 46.51 C12958 (243.1127, 2203.22)(238.1555, 19539.9) FindByMolecularFeature C12 H16 N2 O2 1
Phenyltoloxamine Phenyltoloxamine [ C17 H21 N O, overall=78.16, db=78.16, CAS ID=, METLIN ID=43309 ] Phenyltoloxamine + 255.163 7.362 78.16 (256.1703, 18837.5)(257.1744, 4411.4) FindByMolecularFeature C17 H21 N O 1
Phe-Trp-OH Phe-Trp-OH [ C25 H21 N3 O6, overall=75.57, db=75.57, METLIN ID=65035 ] Phe-Trp-OH - 505.1496 4.433 75.57 (504.1423, 4011.44)(505.1458, 1245.72) FindByMolecularFeature C25 H21 N3 O6 1
Phe-Trp-OH -4.461 Phe-Trp-OH [ C25 H21 N3 O6, overall=70.67, db=70.67, METLIN ID=65035 ] Phe-Trp-OH -4.461 - 505.1489 4.461 70.67 (504.1417, 3875.17)(505.1474, 1254.6) FindByMolecularFeature C25 H21 N3 O6 1
Phosphamidon Phosphamidon [ C10 H19 Cl N O5 P, overall=39.78, db=39.78, CAS ID=13171-21-6, KEGG ID=C18689, METLIN ID=72468 ] 13171-21-6 Phosphamidon + 299.0676 4.451 39.78 C18689 (322.0566, 3056.57)(317.1018, 2201.21) FindByMolecularFeature C10 H19 Cl N O5 P 1
Phosphodimethylethanolamine +1.6 Phosphodimethylethanolamine [ C4 H12 N O4 P, overall=44.07, db=44.07, CAS ID=, KEGG ID=C13482, METLIN ID=63348 ] Phosphodimethylethanolamine +1.6 + 169.0496 1.6 44.07 C13482 (170.0563, 1527.73)(187.0834, 16229.99) FindByMolecularFeature C4 H12 N O4 P 1
Phospho-L-serine Phospho-L-serine [ C3 H8 N O6 P, overall=29.50, db=29.50, CAS ID=407-41-0, KEGG ID=C01005, METLIN ID=297 ] 407-41-0 Phospho-L-serine + 185.0108 0.939 29.5 C01005 (207.9994, 2181.19)(186.0183, 4263.83) FindByMolecularFeature C3 H8 N O6 P 1
p-Hydroxymeperidine p-Hydroxymeperidine [ C15 H21 N O3, overall=56.64, db=56.64, CAS ID=4220-06-8, METLIN ID=1131 ] 6/8/4220 p-Hydroxymeperidine + 285.133 3.353 56.64 (286.1402, 12636.34)(287.1483, 3827.18) FindByMolecularFeature C15 H21 N O3 1
p-Hydroxynorpropoxyphene p-Hydroxynorpropoxyphene [ C21 H27 N O3, overall=65.84, db=65.84, CAS ID=43117-33-5, METLIN ID=2163 ] 43117-33-5 p-Hydroxynorpropoxyphene - 387.202 11.979 65.84 (386.1948, 2746.78)(387.1989, 767.23) FindByMolecularFeature C21 H27 N O3 1
p-Hydroxyphenylacetothiohydroximate p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=69.88, db=69.88, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate - 183.0352 3.896 69.88 C17239 (182.0279, 5163.68)(183.0322, 768.93) FindByMolecularFeature C8 H9 N O2 S 1
p-Hydroxyphenylacetothiohydroximate -4.043 p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=70.75, db=70.75, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate -4.043 - 183.0354 4.043 70.75 C17239 (182.0281, 5334.75)(183.0305, 868.31) FindByMolecularFeature C8 H9 N O2 S 1
p-Hydroxyphenylacetothiohydroximate -4.149 p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=76.83, db=76.83, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate -4.149 - 183.0353 4.149 76.83 C17239 (182.028, 12028.1)(183.0308, 1513.23) FindByMolecularFeature C8 H9 N O2 S 1
p-Hydroxyphenylacetothiohydroximate -5.001 p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=77.14, db=77.14, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate -5.001 - 183.0353 5.001 77.14 C17239 (182.028, 6075.78)(183.0306, 740.58) FindByMolecularFeature C8 H9 N O2 S 1
p-Hydroxyphenylacetothiohydroximate -6.896 p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=58.87, db=58.87, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate -6.896 - 183.0352 6.896 58.87 C17239 (182.0279, 2874.29)(183.0299, 743.56) FindByMolecularFeature C8 H9 N O2 S 1
p-Hydroxyphenytoin glucuronide p-Hydroxyphenytoin glucuronide [ C21 H20 N2 O9, overall=81.11, db=81.11, CAS ID=53819-79-7, METLIN ID=1851 ] 53819-79-7 p-Hydroxyphenytoin glucuronide + 461.1439 3.3 81.11 (462.1512, 8074.45)(463.1539, 1989.47) FindByMolecularFeature C21 H20 N2 O9 1
p-Hydroxytriamterene +3.073 p-Hydroxytriamterene [ C12 H11 N7 O, overall=19.29, db=19.29, CAS ID=1226-52-4, METLIN ID=2909 ] 1226-52-4 p-Hydroxytriamterene +3.073 + 269.1001 3.073 19.29 (270.1106, 1796.9)(287.133, 3646.21) FindByMolecularFeature C12 H11 N7 O 1
Phyllalbine +4.173 Phyllalbine [ C16 H21 N O4, overall=59.75, db=59.75, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ] 4540-25-4 Phyllalbine +4.173 + 291.1474 4.173 59.75 C10863 (292.1546, 7974.51)(293.1532, 2232.79) FindByMolecularFeature C16 H21 N O4 1
Physoperuvine +3.168 Physoperuvine [ C8 H15 N O, overall=81.19, db=81.19, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine +3.168 + 141.1156 3.168 81.19 C10864 (142.1215, 2650.32)(159.1497, 16466.82)(160.1514, 2077.8) FindByMolecularFeature C8 H15 N O 1
Physoperuvine +3.608 Physoperuvine [ C8 H15 N O, overall=47.57, db=47.57, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine +3.608 + 141.115 3.608 47.57 C10864 (142.1218, 1604.38)(159.1491, 2498.73) FindByMolecularFeature C8 H15 N O 1
Physoperuvine +3.689 Physoperuvine [ C8 H15 N O, overall=46.60, db=46.60, CAS ID=60723-27-5, KEGG ID=C10864, METLIN ID=68640 ] 60723-27-5 Physoperuvine +3.689 + 141.1157 3.689 46.6 C10864 (142.1224, 1540.02)(159.1496, 4816.81) FindByMolecularFeature C8 H15 N O 1
Phytolaccoside B Phytolaccoside B [ C36 H56 O11, overall=44.94, db=44.94, CAS ID=60820-94-2, KEGG ID=C08968, METLIN ID=67313 ] 60820-94-2 Phytolaccoside B - 710.3928 5.43 44.94 C08968 (709.3856, 4179.74)(710.3886, 1606.67) FindByMolecularFeature C36 H56 O11 1
Phytuberin +1.145 Phytuberin [ C17 H26 O4, overall=47.97, db=47.97, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin +1.145 + 316.1641 1.145 47.97 C09709 (317.1713, 5179.73)(318.1718, 1740.68) FindByMolecularFeature C17 H26 O4 1
Phytuberin +12.287 Phytuberin [ C17 H26 O4, overall=43.58, db=43.58, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin +12.287 + 272.2021 12.287 43.58 C09709 (295.1893, 2009.79)(273.2114, 1569.98) FindByMolecularFeature C17 H26 O4 1
Phytuberin +4.556 Phytuberin [ C17 H26 O4, overall=84.96, db=84.96, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin +4.556 + 311.2098 4.556 84.96 C09709 (312.2171, 24330.2)(313.2211, 4565.2) FindByMolecularFeature C17 H26 O4 1
Phytuberin -13.112 Phytuberin [ C17 H26 O4, overall=61.88, db=61.88, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -13.112 - 294.1823 13.112 61.88 C09709 (293.175, 5073.58)(294.1786, 1730.76) FindByMolecularFeature C17 H26 O4 1
Phytuberin -9.52 Phytuberin [ C17 H26 O4, overall=82.78, db=82.78, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -9.52 - 294.1824 9.52 82.78 C09709 (293.1751, 12909.86)(294.1781, 2600.1) FindByMolecularFeature C17 H26 O4 1
Phytuberin -9.886 Phytuberin [ C17 H26 O4, overall=82.59, db=82.59, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -9.886 - 294.1824 9.886 82.59 C09709 (293.1751, 5666.89)(294.1778, 977.66) FindByMolecularFeature C17 H26 O4 1
PI(12:0/12:0) +11.881 PI(12:0/12:0) [ C33 H63 O13 P, overall=50.64, db=50.64, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +11.881 + 715.4284 11.881 50.64 (716.4357, 1937.67)(717.4414, 1455.95) FindByMolecularFeature C33 H63 O13 P 1 LMGP06010962
PI(12:0/17:2(9Z,12Z)) PI(12:0/17:2(9Z,12Z)) [ C38 H69 O13 P, overall=58.37, db=58.37, Lipid ID=LMGP06010020, METLIN ID=80042 ] PI(12:0/17:2(9Z,12Z)) - 810.4509 4.44 58.37 (809.4436, 1897.77)(810.447, 977.14) FindByMolecularFeature C38 H69 O13 P 1 LMGP06010020
PI(12:0/18:2(9Z,12Z)) PI(12:0/18:2(9Z,12Z)) [ C39 H71 O13 P, overall=50.98, db=50.98, Lipid ID=LMGP06010021, METLIN ID=80043 ] PI(12:0/18:2(9Z,12Z)) - 778.4664 7.763 50.98 (777.4591, 2406.01)(778.4643, 1145.36) FindByMolecularFeature C39 H71 O13 P 1 LMGP06010021
PI(12:0/20:4(5Z,8Z,11Z,14Z)) +7.912 PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=63.57, db=63.57, Lipid ID=LMGP06010030, METLIN ID=80052 ] PI(12:0/20:4(5Z,8Z,11Z,14Z)) +7.912 + 802.4632 7.912 63.57 (803.4704, 8210.68)(804.4741, 4386.64) FindByMolecularFeature C41 H71 O13 P 1 LMGP06010030
PI(12:0/20:4(5Z,8Z,11Z,14Z)) -7.02 PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=90.55, db=90.55, Lipid ID=LMGP06010030, METLIN ID=80052 ] PI(12:0/20:4(5Z,8Z,11Z,14Z)) -7.02 - 802.4617 7.02 90.55 (801.4544, 4532.38)(802.4578, 2258.92)(803.4625, 857.26) FindByMolecularFeature C41 H71 O13 P 1 LMGP06010030
PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) -7.83 PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C41 H69 O13 P, overall=57.15, db=57.15, Lipid ID=LMGP06010031, METLIN ID=80053 ] PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) -7.83 - 800.4452 7.83 57.15 (799.4379, 3216.47)(800.4413, 1743.43) FindByMolecularFeature C41 H69 O13 P 1 LMGP06010031
PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) -7.865 PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C41 H69 O13 P, overall=58.55, db=58.55, Lipid ID=LMGP06010031, METLIN ID=80053 ] PI(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) -7.865 - 800.4455 7.865 58.55 (799.4382, 2330.75)(800.4403, 1115.56) FindByMolecularFeature C41 H69 O13 P 1 LMGP06010031
PI(13:0/21:0) +7.207 PI(13:0/21:0) [ C43 H83 O13 P, overall=82.06, db=82.06, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) +7.207 + 838.5567 7.207 82.06 (839.5639, 10806.79)(840.5692, 7045.06)(841.5699, 2006.21) FindByMolecularFeature C43 H83 O13 P 1 LMGP06010904
PI(13:0/21:0) -8.196 PI(13:0/21:0) [ C43 H83 O13 P, overall=60.48, db=60.48, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) -8.196 - 838.5562 8.196 60.48 (837.549, 2483.47)(838.553, 1555.87) FindByMolecularFeature C43 H83 O13 P 1 LMGP06010904
PI(14:1(9Z)/14:1(9Z)) PI(14:1(9Z)/14:1(9Z)) [ C37 H67 O13 P, overall=68.37, db=68.37, Lipid ID=LMGP06010891, METLIN ID=80913 ] PI(14:1(9Z)/14:1(9Z)) + 750.432 10.143 68.37 (751.4393, 6681.82)(752.4432, 2889.65) FindByMolecularFeature C37 H67 O13 P 1 LMGP06010891
PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) -9.233 PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) [ C43 H73 O13 P, overall=42.53, db=42.53, Lipid ID=LMGP06010099, METLIN ID=80121 ] PI(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) -9.233 - 874.4795 9.233 42.53 (873.4722, 2165.22)(874.4756, 1216.2) FindByMolecularFeature C43 H73 O13 P 1 LMGP06010099
PI(16:0/18:2(9Z,12Z)) -8.443 PI(16:0/18:2(9Z,12Z)) [ C43 H79 O13 P, overall=61.08, db=61.08, Lipid ID=LMGP06010959, METLIN ID=80981 ] PI(16:0/18:2(9Z,12Z)) -8.443 - 834.5257 8.443 61.08 (833.5184, 2116.55)(834.521, 1272.84) FindByMolecularFeature C43 H79 O13 P 1 LMGP06010959
PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H77 O13 P, overall=61.17, db=61.17, Lipid ID=LMGP06010869, METLIN ID=80891 ] PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 880.5062 10.583 61.17 (879.4944, 1131.68)(925.5089, 1279.3)(926.5119, 777.83) FindByMolecularFeature C47 H77 O13 P 1 LMGP06010869
PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -10.587 PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H77 O13 P, overall=57.27, db=57.27, Lipid ID=LMGP06010869, METLIN ID=80891 ] PI(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -10.587 - 926.5175 10.587 57.27 (925.5102, 1387.44)(926.5139, 884.95) FindByMolecularFeature C47 H77 O13 P 1 LMGP06010869
PI(17:0/0:0) PI(17:0/0:0) [ C26 H51 O12 P, overall=53.24, db=53.24, Lipid ID=LMGP06050029, METLIN ID=81194 ] PI(17:0/0:0) - 632.3154 6.935 53.24 (631.3081, 4285.67)(632.3088, 1683.67) FindByMolecularFeature C26 H51 O12 P 1 LMGP06050029
PI(17:0/13:0) PI(17:0/13:0) [ C39 H75 O13 P, overall=65.19, db=65.19, Lipid ID=LMGP06010868, METLIN ID=80890 ] PI(17:0/13:0) + 804.4775 8.08 65.19 (805.4848, 5213.91)(806.4885, 2430.17) FindByMolecularFeature C39 H75 O13 P 1 LMGP06010868
PI(17:1(9Z)/0:0) PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=54.79, db=54.79, Lipid ID=LMGP06050032, METLIN ID=81197 ] PI(17:1(9Z)/0:0) - 630.3002 6.936 54.79 (629.293, 1895.1)(630.3019, 854.78) FindByMolecularFeature C26 H49 O12 P 1 LMGP06050032
PI(17:1(9Z)/0:0) -7.406 PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=56.36, db=56.36, Lipid ID=LMGP06050032, METLIN ID=81197 ] PI(17:1(9Z)/0:0) -7.406 - 630.3021 7.406 56.36 (629.2948, 1517.45)(630.2958, 887.79) FindByMolecularFeature C26 H49 O12 P 1 LMGP06050032
PI(17:1(9Z)/0:0) -7.535 PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=71.08, db=71.08, Lipid ID=LMGP06050032, METLIN ID=81197 ] PI(17:1(9Z)/0:0) -7.535 - 630.3008 7.535 71.08 (629.2935, 1991.82)(630.2982, 690.43) FindByMolecularFeature C26 H49 O12 P 1 LMGP06050032
PI(18:0/16:1(9Z)) +9.057 PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=59.50, db=59.50, Lipid ID=LMGP06010857, METLIN ID=80879 ] PI(18:0/16:1(9Z)) +9.057 + 836.5407 9.057 59.5 (837.548, 8515.99)(838.5533, 5391.37) FindByMolecularFeature C43 H81 O13 P 1 LMGP06010857
PI(18:0/16:1(9Z)) -7.771 PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=57.93, db=57.93, Lipid ID=LMGP06010857, METLIN ID=80879 ] PI(18:0/16:1(9Z)) -7.771 - 836.5397 7.771 57.93 (835.5324, 2503.89)(836.5356, 1505.61) FindByMolecularFeature C43 H81 O13 P 1 LMGP06010857
PI(18:3(6Z,9Z,12Z)/18:0) PI(18:3(6Z,9Z,12Z)/18:0) [ C45 H81 O13 P, overall=69.47, db=69.47, KEGG ID=C00626, METLIN ID=61243, HMP ID=HMDB09858 ] PI(18:3(6Z,9Z,12Z)/18:0) - 906.5424 7.761 69.47 C00626 (905.5351, 2727.32)(906.5383, 1613.93)(907.5392, 650.1) FindByMolecularFeature C45 H81 O13 P 1 HMDB09858
PI(19:1(9Z)/0:0) PI(19:1(9Z)/0:0) [ C28 H53 O12 P, overall=55.97, db=55.97, Lipid ID=LMGP06050018, METLIN ID=81183 ] PI(19:1(9Z)/0:0) + 612.3273 9.256 55.97 (635.3177, 4281.99)(636.3231, 2062.74)(1247.6371, 2132.73) FindByMolecularFeature C28 H53 O12 P 1 LMGP06050018
PI(19:1(9Z)/18:2(9Z,12Z)) -9.709 PI(19:1(9Z)/18:2(9Z,12Z)) [ C46 H83 O13 P, overall=81.60, db=81.60, Lipid ID=LMGP06010461, METLIN ID=80483 ] PI(19:1(9Z)/18:2(9Z,12Z)) -9.709 - 874.5533 9.709 81.6 (873.546, 4650.22)(874.5504, 2096.12)(875.554, 882.18) FindByMolecularFeature C46 H83 O13 P 1 LMGP06010461
PI(20:1(11Z)/0:0) PI(20:1(11Z)/0:0) [ C29 H55 O12 P, overall=44.97, db=44.97, Lipid ID=LMGP06050019, METLIN ID=81184 ] PI(20:1(11Z)/0:0) - 626.348 6.89 44.97 (625.3407, 2039.05)(626.342, 821.32) FindByMolecularFeature C29 H55 O12 P 1 LMGP06050019
PI(20:2(11Z,14Z)/17:2(9Z,12Z)) PI(20:2(11Z,14Z)/17:2(9Z,12Z)) [ C46 H81 O13 P, overall=50.28, db=50.28, Lipid ID=LMGP06010536, METLIN ID=80558 ] PI(20:2(11Z,14Z)/17:2(9Z,12Z)) - 872.5376 10.614 50.28 (871.5303, 2001.13)(872.5349, 1230.82) FindByMolecularFeature C46 H81 O13 P 1 LMGP06010536
PI(20:3(8Z,11Z,14Z)/12:0) PI(20:3(8Z,11Z,14Z)/12:0) [ C41 H73 O13 P, overall=94.83, db=94.83, Lipid ID=LMGP06010557, METLIN ID=80579 ] PI(20:3(8Z,11Z,14Z)/12:0) + 402.2392 8.087 94.83 (403.2469, 2352.48)(805.4855, 8605.96)(806.4892, 3843.39)(807.4899, 1405.89) FindByMolecularFeature C41 H73 O13 P 1 LMGP06010557
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C29 H47 O12 P, overall=67.57, db=67.57, Lipid ID=LMGP06050026, METLIN ID=81191 ] PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) + 640.2632 4.674 67.57 (641.2704, 3953.91)(642.274, 1608.66) FindByMolecularFeature C29 H47 O12 P 1 LMGP06050026
PI(22:0/18:3(9Z,12Z,15Z)) PI(22:0/18:3(9Z,12Z,15Z)) [ C49 H89 O13 P, overall=47.17, db=47.17, Lipid ID=LMGP06010681, METLIN ID=80703 ] PI(22:0/18:3(9Z,12Z,15Z)) + 916.6042 14.16 47.17 (939.593, 2203.08)(940.5989, 1406.08)(934.6386, 2464.43) FindByMolecularFeature C49 H89 O13 P 1 LMGP06010681
PI(22:1(11Z)/0:0) +6.283 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=88.22, db=88.22, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +6.283 + 654.3762 6.283 88.22 (655.3857, 1631.03)(672.41, 610650.4)(673.4131, 182668.48)(674.4152, 16448.82)(675.3989, 528.09) FindByMolecularFeature C31 H59 O12 P 1 LMGP06050022
PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) [ C53 H83 O13 P, overall=90.58, db=90.58, Lipid ID=LMGP06010814, METLIN ID=80836 ] PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)) - 1018.5767 6.061 90.58 (1017.5695, 5983.4)(1018.5738, 2946.96)(1019.5747, 1018.33) FindByMolecularFeature C53 H83 O13 P 1 LMGP06010814
PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H81 O12 P, overall=56.97, db=56.97, Lipid ID=LMGP06020089, METLIN ID=81073 ] PI(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 928.5659 13.723 56.97 (927.5586, 2912.96)(928.5605, 1547.39) FindByMolecularFeature C47 H81 O12 P 1 LMGP06020089
PI(P-16:0/12:0) PI(P-16:0/12:0) [ C37 H71 O12 P, overall=35.89, db=35.89, Lipid ID=LMGP06030002, METLIN ID=81079 ] PI(P-16:0/12:0) - 738.4723 0.889 35.89 (737.4643, 5239.6)(783.4736, 1713.78) FindByMolecularFeature C37 H71 O12 P 1 LMGP06030002
PI(P-16:0/16:0) PI(P-16:0/16:0) [ C41 H79 O12 P, overall=46.91, db=46.91, Lipid ID=LMGP06030008, METLIN ID=81085 ] PI(P-16:0/16:0) + 816.5076 9.991 46.91 (817.5149, 2938.21)(818.5213, 1340.97) FindByMolecularFeature C41 H79 O12 P 1 LMGP06030008
PI(P-16:0/17:2(9Z,12Z)) PI(P-16:0/17:2(9Z,12Z)) [ C42 H77 O12 P, overall=37.89, db=37.89, Lipid ID=LMGP06030012, METLIN ID=81089 ] PI(P-16:0/17:2(9Z,12Z)) + 826.5024 6.77 37.89 (827.5097, 5995.18)(828.5133, 1319.78) FindByMolecularFeature C42 H77 O12 P 1 LMGP06030012
PI(P-20:0/17:2(9Z,12Z)) +9.077 PI(P-20:0/17:2(9Z,12Z)) [ C46 H85 O12 P, overall=53.57, db=53.57, Lipid ID=LMGP06030067, METLIN ID=81144 ] PI(P-20:0/17:2(9Z,12Z)) +9.077 + 882.5638 9.077 53.57 (883.571, 2804.63)(884.5711, 1431.52) FindByMolecularFeature C46 H85 O12 P 1 LMGP06030067
Piceid Piceid [ C21 H24 O8, overall=45.26, db=45.26, CAS ID=27208-80-6, METLIN ID=44279 ] 27208-80-6 Piceid + 404.1482 5.18 45.26 (427.1373, 3224.04)(405.156, 1619.38) FindByMolecularFeature C21 H24 O8 1
Picein Picein [ C14 H18 O7, overall=83.01, db=83.01, CAS ID=530-14-3, KEGG ID=C10720, METLIN ID=68525 ] 530-14-3 Picein - 298.1044 6.473 83.01 C10720 (297.0971, 6030.82)(298.101, 961.01) FindByMolecularFeature C14 H18 O7 1
Picrasin A Picrasin A [ C26 H34 O8, overall=69.19, db=69.19, CAS ID=27368-79-2, KEGG ID=C17049, METLIN ID=71524 ] 27368-79-2 Picrasin A + 491.2517 6.065 69.19 C17049 (492.2589, 5123.92)(493.2617, 1966.31) FindByMolecularFeature C26 H34 O8 1
Picrasin A +7.538 Picrasin A [ C26 H34 O8, overall=79.95, db=79.95, CAS ID=27368-79-2, KEGG ID=C17049, METLIN ID=71524 ] 27368-79-2 Picrasin A +7.538 + 474.2255 7.538 79.95 C17049 (497.2153, 8403.29)(498.218, 2300.82)(475.2325, 22810.44)(476.2357, 6499.63) FindByMolecularFeature C26 H34 O8 1
Pilocarpidine Pilocarpidine [ C10 H14 N2 O2, overall=83.42, db=83.42, CAS ID=127-67-3, KEGG ID=C17964, METLIN ID=71960 ] 127-67-3 Pilocarpidine + 194.1063 2.374 83.42 C17964 (195.115, 5988.79)(196.1164, 1371.54)(212.1401, 88240.94)(213.1433, 12200.34) FindByMolecularFeature C10 H14 N2 O2 1
Pimelea factor P2 Pimelea factor P2 [ C37 H50 O9, overall=60.19, db=60.19, CAS ID=66107-37-7, KEGG ID=C09161, METLIN ID=67475 ] 66107-37-7 Pimelea factor P2 + 660.3265 3.614 60.19 C09161 (661.3337, 7410.03)(662.3425, 2088.99) FindByMolecularFeature C37 H50 O9 1
Pimelic Diphenylamide 106 Pimelic Diphenylamide 106 [ C20 H25 N3 O2, overall=46.83, db=46.83, CAS ID=937039-45-7, METLIN ID=45494 ] 937039-45-7 Pimelic Diphenylamide 106 + 339.1942 5.69 46.83 (357.228, 2603.85)(696.4222, 1141.97) FindByMolecularFeature C20 H25 N3 O2 1
Pimethixene Pimethixene [ C19 H19 N S, overall=35.55, db=35.55, CAS ID=314-03-4, METLIN ID=43470 ] 314-03-4 Pimethixene + 293.1244 0.941 35.55 (294.1317, 5116.24)(295.1231, 1447.49)(296.1266, 3469.69) FindByMolecularFeature C19 H19 N S 1
Pinacidil +5.249 Pinacidil [ C13 H19 N5, overall=84.61, db=84.61, CAS ID=60560-33-0, METLIN ID=1941 ] 60560-33-0 Pinacidil +5.249 + 245.1633 5.249 84.61 (246.1706, 7798.16)(247.1728, 1213.97) FindByMolecularFeature C13 H19 N5 1
Pinacidil-N-Oxide +5.171 Pinacidil-N-Oxide [ C13 H19 N5 O, overall=70.20, db=70.20, CAS ID=83285-82-9, METLIN ID=1942 ] 83285-82-9 Pinacidil-N-Oxide +5.171 + 261.1579 5.171 70.2 (262.1652, 6692.03)(263.1698, 1573.95) FindByMolecularFeature C13 H19 N5 O 1
PIP(16:0/20:2(11Z,14Z)) PIP(16:0/20:2(11Z,14Z)) [ C45 H84 O16 P2, overall=61.95, db=61.95, KEGG ID=C00626, METLIN ID=61312, HMP ID=HMDB09928 ] PIP(16:0/20:2(11Z,14Z)) - 1002.5457 5.759 61.95 C00626 (1001.5384, 2072.75)(1002.5407, 1085.48) FindByMolecularFeature C45 H84 O16 P2 1 HMDB09928
Piperaduncin B Piperaduncin B [ C29 H30 O8, overall=45.51, db=45.51, Lipid ID=LMPK12120468, KEGG ID=C09829, METLIN ID=52271 ] Piperaduncin B - 506.195 7.467 45.51 C09829 (505.1876, 913.14)(551.1933, 1466.21) FindByMolecularFeature C29 H30 O8 1 LMPK12120468
Piperaduncin B -7.863 Piperaduncin B [ C29 H30 O8, overall=52.08, db=52.08, Lipid ID=LMPK12120468, KEGG ID=C09829, METLIN ID=52271 ] Piperaduncin B -7.863 - 506.1954 7.863 52.08 C09829 (505.1881, 1865.77)(506.1934, 951.82) FindByMolecularFeature C29 H30 O8 1 LMPK12120468
Piperaduncin B -8.446 Piperaduncin B [ C29 H30 O8, overall=73.00, db=73.00, Lipid ID=LMPK12120468, KEGG ID=C09829, METLIN ID=52271 ] Piperaduncin B -8.446 - 552.1999 8.446 73 C09829 (551.1926, 2740.04)(552.1969, 985.26) FindByMolecularFeature C29 H30 O8 1 LMPK12120468
Piperazine, 1-(3-chlorophenyl)- (m-CPP) Piperazine, 1-(3-chlorophenyl)- (m-CPP) [ C10 H13 Cl N2, overall=46.52, db=46.52, CAS ID=6640-24-0, KEGG ID=C11738, METLIN ID=1480 ] 6640-24-0 Piperazine, 1-(3-chlorophenyl)- (m-CPP) + 196.0746 3.067 46.52 C11738 (197.0819, 8871.72)(198.0912, 2193.2) FindByMolecularFeature C10 H13 Cl N2 1
Piperidine +1.622 Piperidine [ C5 H11 N, overall=87.38, db=87.38, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +1.622 + 85.0892 1.622 87.38 C01746 (86.0965, 25295.32)(87.1003, 1410.63) FindByMolecularFeature C5 H11 N 1
Piperidine +2.228 Piperidine [ C5 H11 N, overall=47.38, db=47.38, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +2.228 + 85.0893 2.228 47.38 C01746 (86.0966, 17837.32)(103.1231, 1346.51) FindByMolecularFeature C5 H11 N 1
Piperonal Piperonal [ C8 H6 O3, overall=75.13, db=75.13, CAS ID=120-57-0, KEGG ID=C10812, METLIN ID=68600 ] 120-57-0 Piperonal + 150.0301 0.999 75.13 C10812 (151.0352, 1562.95)(168.064, 69408.16)(169.0669, 5663.71) FindByMolecularFeature C8 H6 O3 1
Piperyline Piperyline [ C16 H17 N O3, overall=52.42, db=52.42, CAS ID=25924-78-1, KEGG ID=C10174, METLIN ID=68174 ] 25924-78-1 Piperyline + 271.1227 5.509 52.42 C10174 (272.13, 3655.97)(273.1325, 1261.51) FindByMolecularFeature C16 H17 N O3 1
Pirbuterol Pirbuterol [ C12 H20 N2 O3, overall=46.91, db=46.91, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ] 38677-81-5 Pirbuterol + 218.1653 4.111 46.91 C07807 (241.1548, 5193.35)(242.1532, 1763.52)(459.3157, 1499.13) FindByMolecularFeature C12 H20 N2 O3 1
Pirbuterol +2.589 Pirbuterol [ C12 H20 N2 O3, overall=85.21, db=85.21, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ] 38677-81-5 Pirbuterol +2.589 + 240.1476 2.589 85.21 C07807 (241.1549, 12330.66)(242.1574, 1977.67) FindByMolecularFeature C12 H20 N2 O3 1
Pirenperone Pirenperone [ C23 H24 F N3 O2, overall=43.12, db=43.12, CAS ID=75444-65-4, METLIN ID=44422 ] 75444-65-4 Pirenperone + 415.1684 0.941 43.12 (398.1649, 7495.65)(399.1722, 4020.24)(416.1758, 9579.54) FindByMolecularFeature C23 H24 F N3 O2 1
Pirenzepine Pirenzepine [ C19 H21 N5 O2, overall=30.48, db=30.48, CAS ID=28797-61-7, KEGG ID=C07508, METLIN ID=1973 ] 28797-61-7 Pirenzepine + 351.1729 1.396 30.48 C07508 (352.1814, 2253.54)(369.206, 3239.83) FindByMolecularFeature C19 H21 N5 O2 1
Pirenzepine +5.02 Pirenzepine [ C19 H21 N5 O2, overall=29.41, db=29.41, CAS ID=28797-61-7, KEGG ID=C07508, METLIN ID=1973 ] 28797-61-7 Pirenzepine +5.02 + 351.172 5.02 29.41 C07508 (374.1615, 2040.71)(352.1787, 1326.33) FindByMolecularFeature C19 H21 N5 O2 1
Pirimicarb +1.698 Pirimicarb [ C11 H18 N4 O2, overall=24.42, db=24.42, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ] 23103-98-2 Pirimicarb +1.698 + 255.1675 1.698 24.42 C11079 (256.1747, 4830.51)(257.173, 1548.19) FindByMolecularFeature C11 H18 N4 O2 1
Pirimicarb +3.509 Pirimicarb [ C11 H18 N4 O2, overall=80.56, db=80.56, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ] 23103-98-2 Pirimicarb +3.509 + 255.1695 3.509 80.56 C11079 (256.1768, 9232.61)(257.1769, 1347.72) FindByMolecularFeature C11 H18 N4 O2 1
Piscidic Acid +1.324 Piscidic Acid [ C11 H12 O7, overall=17.14, db=17.14, CAS ID=35388-57-9, METLIN ID=43637 ] 35388-57-9 Piscidic Acid +1.324 + 256.0609 1.324 17.14 (257.0653, 1839.16)(274.0956, 3572.63) FindByMolecularFeature C11 H12 O7 1
Pivalic acid -3.943 Pivalic acid [ C5 H10 O2, overall=47.55, db=47.55, Lipid ID=LMFA01020073, CAS ID=1184-88-9, METLIN ID=4472 ] 1184-88-9 Pivalic acid -3.943 - 102.0682 3.943 47.55 (101.0609, 8241.77)(83.0503, 4130.48) FindByMolecularFeature C5 H10 O2 1 LMFA01020073
Pivampicillin Pivampicillin [ C22 H29 N3 O6 S, overall=38.68, db=38.68, CAS ID=33817-20-8, KEGG ID=C11750, METLIN ID=609 ] 33817-20-8 Pivampicillin - 509.1839 1.359 38.68 C11750 (508.1764, 1896.67)(509.17, 880.28)(490.1667, 733.68) FindByMolecularFeature C22 H29 N3 O6 S 1
p-Lactophenetide +1.825 p-Lactophenetide [ C11 H15 N O3, overall=81.78, db=81.78, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +1.825 + 209.1061 1.825 81.78 C14262 (210.1133, 16386.98)(211.1172, 1718.59)(227.1407, 1707.41) FindByMolecularFeature C11 H15 N O3 1
p-Lactophenetide +3.62 p-Lactophenetide [ C11 H15 N O3, overall=42.39, db=42.39, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +3.62 + 209.1063 3.62 42.39 C14262 (232.0972, 1215.19)(227.1401, 5492.0) FindByMolecularFeature C11 H15 N O3 1
Platycodin D Platycodin D [ C57 H92 O28, overall=42.75, db=42.75, CAS ID=58479-68-8, KEGG ID=C17410, METLIN ID=71670 ] 58479-68-8 Platycodin D + 1224.5819 6.967 42.75 C17410 (1225.5891, 3117.47)(1226.5953, 2295.96) FindByMolecularFeature C57 H92 O28 1
Platycodin D -6.898 Platycodin D [ C57 H92 O28, overall=47.24, db=47.24, CAS ID=58479-68-8, KEGG ID=C17410, METLIN ID=71670 ] 58479-68-8 Platycodin D -6.898 - 1224.5822 6.898 47.24 C17410 (1223.5748, 1663.35)(1224.5792, 1267.23)(1225.5873, 1206.71) FindByMolecularFeature C57 H92 O28 1
Platydesmine +3.625 Platydesmine [ C15 H17 N O3, overall=62.96, db=62.96, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ] 2824-86-4 Platydesmine +3.625 + 276.1477 3.625 62.96 C16721 (277.155, 7104.87)(278.1558, 2039.08) FindByMolecularFeature C15 H17 N O3 1
Platydesmine +5.762 Platydesmine [ C15 H17 N O3, overall=58.79, db=58.79, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ] 2824-86-4 Platydesmine +5.762 + 276.1481 5.762 58.79 C16721 (277.1554, 5038.61)(278.1607, 1532.61)(279.1565, 1189.42) FindByMolecularFeature C15 H17 N O3 1
Pleurostyline +5.791 Pleurostyline [ C25 H29 N3 O2, overall=65.15, db=65.15, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline +5.791 + 420.2521 5.791 65.15 C10612 (421.2594, 3321.15)(422.2651, 1303.02) FindByMolecularFeature C25 H29 N3 O2 1
p-Nitroglutethimide p-Nitroglutethimide [ C13 H14 N2 O4, overall=38.31, db=38.31, CAS ID=38527-73-0, METLIN ID=948 ] 38527-73-0 p-Nitroglutethimide + 262.0974 3.688 38.31 (263.1051, 1554.25)(280.1308, 2479.19) FindByMolecularFeature C13 H14 N2 O4 1
Podolide +3.566 Podolide [ C19 H22 O5, overall=43.27, db=43.27, CAS ID=55786-36-2, KEGG ID=C09173, METLIN ID=67486 ] 55786-36-2 Podolide +3.566 + 330.1432 3.566 43.27 C09173 (348.178, 3731.49)(349.1797, 1266.6)(661.2914, 2150.72) FindByMolecularFeature C19 H22 O5 1
Polisteskinin JT Polisteskinin JT [ C60 H92 N20 O14, overall=73.08, db=73.08, KEGG ID=C20050, METLIN ID=73526 ] Polisteskinin JT - 1362.712 7.776 73.08 C20050 (1361.7047, 2699.03)(1362.7108, 2232.61)(1363.7109, 1401.61) FindByMolecularFeature C60 H92 N20 O14 1
Polygonolide Polygonolide [ C12 H12 O4, overall=83.82, db=83.82, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide + 237.1009 2.215 83.82 C09963 (238.1081, 12547.24)(239.1113, 1917.28) FindByMolecularFeature C12 H12 O4 1
Polygonolide +3.138 Polygonolide [ C12 H12 O4, overall=72.08, db=72.08, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide +3.138 + 237.1016 3.138 72.08 C09963 (238.1089, 12744.87)(239.1121, 2323.99) FindByMolecularFeature C12 H12 O4 1
Polygonolide +4.15 Polygonolide [ C12 H12 O4, overall=79.14, db=79.14, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide +4.15 + 237.1011 4.15 79.14 C09963 (238.1083, 24944.41)(239.1109, 4369.62) FindByMolecularFeature C12 H12 O4 1
Pongamoside B Pongamoside B [ C24 H22 O10, overall=46.83, db=46.83, Lipid ID=LMPK12110057, METLIN ID=48493 ] Pongamoside B - 470.1209 1.399 46.83 (469.1142, 1097.97)(515.1189, 1457.82) FindByMolecularFeature C24 H22 O10 1 LMPK12110057
Porphobilinogen Porphobilinogen [ C10 H14 N2 O4, overall=46.21, db=46.21, CAS ID=487-90-1, KEGG ID=C00931, METLIN ID=76, HMP ID=HMDB00245 ] 487-90-1 Porphobilinogen + 204.1136 3.428 46.21 C00931 (227.1032, 5519.86)(431.2108, 1162.1) FindByMolecularFeature C10 H14 N2 O4 1 HMDB00245
Porphyrin Porphyrin [ C20 H14 N4, overall=82.63, db=82.63, CAS ID=101-60-0, KEGG ID=C05113, METLIN ID=66291 ] 101-60-0 Porphyrin + 327.1474 6.537 82.63 C05113 (328.1547, 10489.22)(329.1585, 2491.72) FindByMolecularFeature C20 H14 N4 1
Powelline Powelline [ C17 H19 N O4, overall=64.78, db=64.78, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ] 7363-25-9 Powelline + 336.1688 4.702 64.78 C12163 (319.1654, 7781.24)(320.1693, 2576.73)(337.1771, 1516.81) FindByMolecularFeature C17 H19 N O4 1
Powelline +3.686 Powelline [ C17 H19 N O4, overall=39.13, db=39.13, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ] 7363-25-9 Powelline +3.686 + 301.129 3.686 39.13 C12163 (302.1355, 1799.84)(319.1636, 3139.52) FindByMolecularFeature C17 H19 N O4 1
p-Phenetidine p-Phenetidine [ C8 H11 N O, overall=16.50, db=16.50, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine + 137.0833 4.275 16.5 (297.1545, 3867.57)(138.0917, 2181.2) FindByMolecularFeature C8 H11 N O 1
p-Phenetidine -5.984 p-Phenetidine [ C8 H11 N O, overall=46.69, db=46.69, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -5.984 - 137.0837 5.984 46.69 (136.0764, 2047.14)(182.0818, 1092.56) FindByMolecularFeature C8 H11 N O 1
p-Phenetidine -6.079 p-Phenetidine [ C8 H11 N O, overall=47.57, db=47.57, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -6.079 - 137.0842 6.079 47.57 (136.0767, 2176.46)(182.0829, 1015.58) FindByMolecularFeature C8 H11 N O 1
PPOH PPOH [ C15 H18 O3, overall=29.60, db=29.60, CAS ID=206052-01-9, METLIN ID=63087 ] 206052-01-9 PPOH + 246.1287 1.396 29.6 (269.119, 3476.74)(247.1352, 4277.52) FindByMolecularFeature C15 H18 O3 1
Practolol +6.0 Practolol [ C14 H22 N2 O3, overall=85.18, db=85.18, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ] 6673-35-4 Practolol +6.0 + 283.1901 6 85.18 C11696 (284.1974, 32860.95)(285.2004, 5825.9) FindByMolecularFeature C14 H22 N2 O3 1
Pralidoxime Pralidoxime [ C7 H9 N2 O, overall=26.20, db=26.20, CAS ID=154-97-2, METLIN ID=44137 ] 154-97-2 Pralidoxime + 136.0613 3.428 26.2 (137.0688, 6224.04)(290.1537, 1504.88) FindByMolecularFeature C7 H9 N2 O 1
Prasterone sulfate -7.292 Prasterone sulfate [ C19 H28 O5 S, overall=90.82, db=90.82, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ] 78590-17-7 Prasterone sulfate -7.292 - 428.1853 7.292 90.82 C04555 (427.178, 6193.46)(428.1823, 1658.22)(429.1804, 632.04) FindByMolecularFeature C19 H28 O5 S 1 HMDB01032
Pratensin A Pratensin A [ C23 H22 O9, overall=76.70, db=76.70, Lipid ID=LMPK12113306, METLIN ID=51718 ] Pratensin A - 442.1279 6.927 76.7 (441.1206, 5234.79)(442.1238, 1231.94) FindByMolecularFeature C23 H22 O9 1 LMPK12113306
pravastatin dihydrodiol pravastatin dihydrodiol [ C23 H38 O9, overall=71.95, db=71.95, CAS ID=124409-20-7, METLIN ID=2055 ] 124409-20-7 pravastatin dihydrodiol - 504.2564 6.195 71.95 (503.2491, 6998.32)(504.2534, 2320.01) FindByMolecularFeature C23 H38 O9 1
Pregna-4,16-diene-3,11,20-trione -10.567 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=64.85, db=64.85, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -10.567 - 326.1911 10.567 64.85 C15146 (325.1838, 11657.63)(326.1869, 2673.81) FindByMolecularFeature C21 H26 O3 1
Pregna-4,16-diene-3,11,20-trione -11.035 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=77.13, db=77.13, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -11.035 - 326.1908 11.035 77.13 C15146 (325.1835, 28469.76)(326.1868, 6487.02)(327.183, 1756.67) FindByMolecularFeature C21 H26 O3 1
Prenalterol Prenalterol [ C12 H19 N O3, overall=41.72, db=41.72, CAS ID=57526-81-5, KEGG ID=C07533, METLIN ID=66670 ] 57526-81-5 Prenalterol + 225.1369 3.465 41.72 C07533 (248.1269, 3607.27)(226.1426, 2737.14) FindByMolecularFeature C12 H19 N O3 1
Prenyletin +3.214 Prenyletin [ C14 H14 O4, overall=59.75, db=59.75, CAS ID=15870-91-4, METLIN ID=43675 ] 15870-91-4 Prenyletin +3.214 + 263.118 3.214 59.75 (264.1253, 3171.79)(265.1243, 713.14) FindByMolecularFeature C14 H14 O4 1
Prenyl-L-cysteine Prenyl-L-cysteine [ C8 H15 N O2 S, overall=89.73, db=89.73, KEGG ID=C06751, METLIN ID=66519 ] Prenyl-L-cysteine + 189.0819 0.971 89.73 C06751 (190.0892, 243291.31)(191.0932, 17977.97)(192.0962, 7068.75) FindByMolecularFeature C8 H15 N O2 S 1
Prenyl-L-cysteine -4.617 Prenyl-L-cysteine [ C8 H15 N O2 S, overall=97.32, db=97.32, KEGG ID=C06751, METLIN ID=66519 ] Prenyl-L-cysteine -4.617 - 235.0874 4.617 97.32 C06751 (234.0801, 21485.2)(235.0832, 2887.2)(236.0778, 1249.04) FindByMolecularFeature C8 H15 N O2 S 1
Presqualene diphosphate Presqualene diphosphate [ C30 H52 O7 P2, overall=46.66, db=46.66, CAS ID=29849-75-0, KEGG ID=C03428, METLIN ID=6132, HMP ID=HMDB01278 ] 29849-75-0 Presqualene diphosphate + 293.1593 5.229 46.66 C03428 (311.1939, 2802.5)(604.3519, 18141.45) FindByMolecularFeature C30 H52 O7 P2 1 HMDB01278
Presqualene diphosphate -5.369 Presqualene diphosphate [ C30 H52 O7 P2, overall=74.08, db=74.08, CAS ID=29849-75-0, KEGG ID=C03428, METLIN ID=6132, HMP ID=HMDB01278 ] 29849-75-0 Presqualene diphosphate -5.369 - 632.3238 5.369 74.08 C03428 (631.3165, 3145.33)(632.3198, 854.92) FindByMolecularFeature C30 H52 O7 P2 1 HMDB01278
Pridinol Pridinol [ C20 H25 N O, overall=80.96, db=80.96, CAS ID=511-45-5, METLIN ID=44657 ] 511-45-5 Pridinol + 317.175 5.351 80.96 (318.1822, 10235.6)(319.1844, 2457.41) FindByMolecularFeature C20 H25 N O 1
Prinomide Prinomide [ C15 H13 N3 O2, overall=57.62, db=57.62, CAS ID=77639-66-8, KEGG ID=C10958, METLIN ID=68722 ] 77639-66-8 Prinomide - 327.1226 5.477 57.62 C10958 (326.1153, 1978.24)(327.118, 926.87)(328.1124, 713.03) FindByMolecularFeature C15 H13 N3 O2 1
Pro Arg +4.29 Pro Arg [ C11 H21 N5 O3, overall=53.95, db=53.95, METLIN ID=23777 ] Pro Arg +4.29 + 271.1616 4.29 53.95 (272.1689, 7992.88)(273.1708, 1610.82) FindByMolecularFeature C11 H21 N5 O3 1
Pro Arg Pro Pro Arg Pro [ C16 H28 N6 O4, overall=59.46, db=59.46, METLIN ID=17240 ] Pro Arg Pro + 390.2002 3.821 59.46 (391.2075, 8241.11)(392.2108, 2303.77)(393.2002, 2204.53) FindByMolecularFeature C16 H28 N6 O4 1
Pro Arg Pro +5.726 Pro Arg Pro [ C16 H28 N6 O4, overall=54.53, db=54.53, METLIN ID=17240 ] Pro Arg Pro +5.726 + 368.2152 5.726 54.53 (369.2225, 20079.11)(370.2248, 1475.4) FindByMolecularFeature C16 H28 N6 O4 1
Pro Arg Val Pro Arg Val [ C16 H30 N6 O4, overall=80.41, db=80.41, METLIN ID=15946 ] Pro Arg Val + 370.2325 3.184 80.41 (371.2401, 8625.68)(372.2416, 2036.0)(388.2648, 2120.27) FindByMolecularFeature C16 H30 N6 O4 1
Pro Asn Pro Asn [ C9 H15 N3 O4, overall=38.99, db=38.99, METLIN ID=23994 ] Pro Asn + 229.1078 1.631 38.99 (252.0993, 1909.23)(230.115, 15026.04) FindByMolecularFeature C9 H15 N3 O4 1
Pro Gln Glu Pro Gln Glu [ C15 H24 N4 O7, overall=45.48, db=45.48, METLIN ID=16466 ] Pro Gln Glu + 186.0818 0.937 45.48 (187.0892, 2678.9)(373.1709, 5443.04) FindByMolecularFeature C15 H24 N4 O7 1
Pro Glu Ile Pro Glu Ile [ C16 H27 N3 O6, overall=36.04, db=36.04, METLIN ID=16833 ] Pro Glu Ile + 357.1878 1.126 36.04 (358.1948, 1454.18)(375.2217, 1821.57) FindByMolecularFeature C16 H27 N3 O6 1
Pro Glu Ile +1.395 Pro Glu Ile [ C16 H27 N3 O6, overall=30.08, db=30.08, METLIN ID=16833 ] Pro Glu Ile +1.395 + 357.1887 1.395 30.08 (380.1787, 1824.84)(358.1975, 2364.57)(375.2211, 2875.14) FindByMolecularFeature C16 H27 N3 O6 1
Pro Glu Pro Pro Glu Pro [ C15 H23 N3 O6, overall=61.79, db=61.79, METLIN ID=23568 ] Pro Glu Pro + 341.1592 3.057 61.79 (342.1665, 5620.68)(343.1662, 2422.84)(344.1702, 2754.86) FindByMolecularFeature C15 H23 N3 O6 1
Pro Glu Pro +3.59 Pro Glu Pro [ C15 H23 N3 O6, overall=33.59, db=33.59, METLIN ID=23568 ] Pro Glu Pro +3.59 + 341.1553 3.59 33.59 (342.1615, 1746.79)(359.1902, 2137.8) FindByMolecularFeature C15 H23 N3 O6 1
Pro Gly Pro Pro Gly Pro [ C12 H19 N3 O4, overall=39.00, db=39.00, METLIN ID=20843 ] Pro Gly Pro + 269.1393 3.146 39 (292.1287, 3127.15)(270.1464, 5548.93) FindByMolecularFeature C12 H19 N3 O4 1
Pro Gly Tyr Pro Gly Tyr [ C16 H21 N3 O5, overall=56.51, db=56.51, METLIN ID=20517 ] Pro Gly Tyr + 335.1477 3.281 56.51 (336.1543, 1744.78)(353.1815, 11315.47)(354.1811, 1523.35)(355.1792, 1287.83) FindByMolecularFeature C16 H21 N3 O5 1
Pro His Pro Pro His Pro [ C16 H23 N5 O4, overall=66.65, db=66.65, METLIN ID=20471 ] Pro His Pro - 349.1724 4.953 66.65 (348.1652, 8206.13)(349.1688, 1923.83) FindByMolecularFeature C16 H23 N5 O4 1
Pro Ile Val Pro Ile Val [ C16 H29 N3 O4, overall=46.76, db=46.76, METLIN ID=17989 ] Pro Ile Val + 327.2163 4.489 46.76 (350.2055, 1468.93)(328.2236, 4137.43) FindByMolecularFeature C16 H29 N3 O4 1
Pro Lys Ala +4.179 Pro Lys Ala [ C14 H26 N4 O4, overall=66.90, db=66.90, METLIN ID=15644 ] Pro Lys Ala +4.179 + 336.1774 4.179 66.9 (337.1847, 5211.57)(338.1857, 1781.66)(339.1911, 3522.13) FindByMolecularFeature C14 H26 N4 O4 1
Pro Lys Gln Pro Lys Gln [ C16 H29 N5 O5, overall=81.03, db=81.03, METLIN ID=22577 ] Pro Lys Gln + 371.2157 5.238 81.03 (372.223, 15126.87)(373.2264, 2583.56) FindByMolecularFeature C16 H29 N5 O5 1
Pro Met Pro Met [ C10 H18 N2 O3 S, overall=46.69, db=46.69, METLIN ID=24007 ] Pro Met + 246.1053 3.198 46.69 (247.1126, 4687.57)(248.1082, 2369.98) FindByMolecularFeature C10 H18 N2 O3 S 1
Pro Met +3.715 Pro Met [ C10 H18 N2 O3 S, overall=59.47, db=59.47, METLIN ID=24007 ] Pro Met +3.715 + 246.1053 3.715 59.47 (247.1126, 14113.38)(248.1165, 2584.4) FindByMolecularFeature C10 H18 N2 O3 S 1
Pro Met +4.429 Pro Met [ C10 H18 N2 O3 S, overall=46.74, db=46.74, METLIN ID=24007 ] Pro Met +4.429 + 246.1039 4.429 46.74 (247.1095, 1525.6)(264.1381, 2896.54) FindByMolecularFeature C10 H18 N2 O3 S 1
Pro Phe Pro Phe [ C14 H18 N2 O3, overall=59.30, db=59.30, METLIN ID=23690 ] Pro Phe - 322.1537 4.953 59.3 (321.1465, 11951.71)(322.1505, 2049.79)(323.1441, 3851.84) FindByMolecularFeature C14 H18 N2 O3 1
Pro Phe Tyr Pro Phe Tyr [ C23 H27 N3 O5, overall=99.59, db=99.59, METLIN ID=18874 ] Pro Phe Tyr + 442.2217 5.692 99.59 (443.229, 113213.95)(444.2322, 29304.75)(445.2345, 5634.36) FindByMolecularFeature C23 H27 N3 O5 1
Pro Pro Ala Pro Pro Ala [ C13 H21 N3 O4, overall=68.86, db=68.86, METLIN ID=21858 ] Pro Pro Ala + 283.1527 3.263 68.86 (284.1599, 10421.16)(285.1625, 2657.47) FindByMolecularFeature C13 H21 N3 O4 1
Pro Pro Arg -7.624 Pro Pro Arg [ C16 H28 N6 O4, overall=84.05, db=84.05, METLIN ID=21182 ] Pro Pro Arg -7.624 - 368.2166 7.624 84.05 (367.2093, 7208.28)(368.2129, 1354.04) FindByMolecularFeature C16 H28 N6 O4 1
Pro Pro His Pro Pro His [ C16 H23 N5 O4, overall=69.07, db=69.07, METLIN ID=19880 ] Pro Pro His + 366.2009 3.524 69.07 (367.2082, 7124.02)(368.2104, 1648.28)(369.2128, 2829.81) FindByMolecularFeature C16 H23 N5 O4 1
Pro Pro Lys Pro Pro Lys [ C16 H28 N4 O4, overall=75.12, db=75.12, METLIN ID=22430 ] Pro Pro Lys + 340.2109 4.841 75.12 (341.2181, 9726.56)(342.2231, 2396.9) FindByMolecularFeature C16 H28 N4 O4 1
Pro Pro Lys +1.077 Pro Pro Lys [ C16 H28 N4 O4, overall=80.10, db=80.10, METLIN ID=22430 ] Pro Pro Lys +1.077 + 340.2115 1.077 80.1 (341.2188, 7371.61)(342.2209, 1737.06) FindByMolecularFeature C16 H28 N4 O4 1
Pro Pro Met -4.715 Pro Pro Met [ C15 H25 N3 O4 S, overall=43.19, db=43.19, METLIN ID=21347 ] Pro Pro Met -4.715 - 389.1592 4.715 43.19 (388.1519, 3605.2)(389.1564, 1332.0)(390.1486, 1308.3) FindByMolecularFeature C15 H25 N3 O4 S 1
Pro Pro Val Pro Pro Val [ C15 H25 N3 O4, overall=28.49, db=28.49, METLIN ID=22893 ] Pro Pro Val + 147.0787 4.024 28.49 (165.1143, 2094.52)(312.1891, 2137.55) FindByMolecularFeature C15 H25 N3 O4 1
Pro Pro Val +4.028 Pro Pro Val [ C15 H25 N3 O4, overall=23.11, db=23.11, METLIN ID=22893 ] Pro Pro Val +4.028 + 311.1818 4.028 23.11 (334.1723, 2450.62)(312.1886, 2523.04) FindByMolecularFeature C15 H25 N3 O4 1
Pro Ser Asp Pro Ser Asp [ C12 H19 N3 O7, overall=78.17, db=78.17, METLIN ID=23423 ] Pro Ser Asp + 317.1244 3.404 78.17 (340.1142, 16231.29)(341.1175, 2118.74)(318.1315, 49914.96)(319.1361, 5606.86)(320.1413, 1570.37) FindByMolecularFeature C12 H19 N3 O7 1
Pro Thr Leu Pro Thr Leu [ C15 H27 N3 O5, overall=37.17, db=37.17, METLIN ID=19982 ] Pro Thr Leu + 329.1951 3.97 37.17 (352.1813, 1259.5)(330.203, 2882.67)(331.1961, 1176.61) FindByMolecularFeature C15 H27 N3 O5 1
Pro Trp Met Pro Trp Met [ C21 H28 N4 O4 S, overall=54.30, db=54.30, METLIN ID=23628 ] Pro Trp Met + 432.1865 4.451 54.3 (433.1938, 10936.52)(434.1837, 5267.08)(435.1877, 1509.69)(865.3798, 4313.28)(866.3831, 2343.26) FindByMolecularFeature C21 H28 N4 O4 S 1
Pro Val -3.413 Pro Val [ C10 H18 N2 O3, overall=72.50, db=72.50, METLIN ID=23999 ] Pro Val -3.413 - 214.1314 3.413 72.5 (213.1241, 2909.26)(214.1272, 589.49) FindByMolecularFeature C10 H18 N2 O3 1
Pro Val Asn Pro Val Asn [ C14 H24 N4 O5, overall=64.32, db=64.32, METLIN ID=22067 ] Pro Val Asn + 328.1749 3.344 64.32 (329.1821, 7542.6)(330.1837, 2257.52) FindByMolecularFeature C14 H24 N4 O5 1
Proacacipetalin Proacacipetalin [ C11 H17 N O6, overall=47.28, db=47.28, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ] 66871-89-4 Proacacipetalin + 259.1067 3.961 47.28 C08338 (282.0951, 2602.5)(260.1145, 2506.55) FindByMolecularFeature C11 H17 N O6 1
Proacacipetalin -5.372 Proacacipetalin [ C11 H17 N O6, overall=49.31, db=49.31, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ] 66871-89-4 Proacacipetalin -5.372 - 305.1102 5.372 49.31 C08338 (304.1029, 2683.33)(305.1044, 1035.14) FindByMolecularFeature C11 H17 N O6 1
Probenazole Probenazole [ C10 H9 N O3 S, overall=75.30, db=75.30, CAS ID=27605-76-1, KEGG ID=C18483, METLIN ID=72289 ] 27605-76-1 Probenazole + 245.0096 4.498 75.3 C18483 (246.0169, 17622.66)(247.0203, 2172.2)(248.0171, 1400.44) FindByMolecularFeature C10 H9 N O3 S 1
Procaterol +6.215 Procaterol [ C16 H22 N2 O3, overall=56.90, db=56.90, CAS ID=59828-07-8, METLIN ID=44346 ] 59828-07-8 Procaterol +6.215 + 290.1634 6.215 56.9 (291.1707, 8827.74)(292.175, 3598.28) FindByMolecularFeature C16 H22 N2 O3 1
Procaterol +7.089 Procaterol [ C16 H22 N2 O3, overall=62.16, db=62.16, CAS ID=59828-07-8, METLIN ID=44346 ] 59828-07-8 Procaterol +7.089 + 290.1638 7.089 62.16 (291.1711, 3927.63)(292.176, 1392.29)(293.1733, 3159.4) FindByMolecularFeature C16 H22 N2 O3 1
Progeldanamycin Progeldanamycin [ C27 H41 N O6, overall=44.77, db=44.77, KEGG ID=C15823, METLIN ID=71105 ] Progeldanamycin - 475.2914 10.602 44.77 C15823 (474.2841, 1858.38)(475.2858, 1121.01) FindByMolecularFeature C27 H41 N O6 1
Prohydrojasmon Prohydrojasmon [ C15 H26 O3, overall=60.60, db=60.60, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ] 178602-66-9 Prohydrojasmon + 271.2153 11.185 60.6 C18538 (272.2225, 4094.83)(273.2239, 1285.88) FindByMolecularFeature C15 H26 O3 1
Promacyl +3.81 Promacyl [ C16 H23 N O3, overall=65.43, db=65.43, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl +3.81 + 299.149 3.81 65.43 C18955 (300.1563, 13400.06)(301.1702, 3160.52)(302.1553, 1334.82) FindByMolecularFeature C16 H23 N O3 1
Promazine Promazine [ C17 H20 N2 S, overall=56.69, db=56.69, CAS ID=58-40-2, KEGG ID=C07379, METLIN ID=2131 ] 58-40-2 Promazine + 301.1634 3.418 56.69 C07379 (302.1706, 6710.18)(303.169, 1846.82) FindByMolecularFeature C17 H20 N2 S 1
Propanoylagmatine Propanoylagmatine [ C8 H18 N4 O, overall=56.88, db=56.88, KEGG ID=C02581, METLIN ID=65794 ] Propanoylagmatine + 186.1488 3.215 56.88 C02581 (187.1561, 6889.5)(188.1687, 981.27) FindByMolecularFeature C8 H18 N4 O 1
Propargite Propargite [ C19 H26 O4 S, overall=29.34, db=29.34, CAS ID=2312-35-8, KEGG ID=C18602, METLIN ID=44577 ] 2312-35-8 Propargite + 350.1526 3.687 29.34 C18602 (351.1597, 2437.92)(368.1866, 1550.87) FindByMolecularFeature C19 H26 O4 S 1
Propham Propham [ C10 H13 N O2, overall=68.29, db=68.29, CAS ID=122-42-9, KEGG ID=C18887, METLIN ID=72648 ] 122-42-9 Propham + 179.0952 9.26 68.29 C18887 (180.1025, 17067.28)(181.1128, 2169.97) FindByMolecularFeature C10 H13 N O2 1
Propionylglycine +1.202 Propionylglycine [ C5 H9 N O3, overall=21.07, db=21.07, CAS ID=21709-90-0, METLIN ID=5749, HMP ID=HMDB00783 ] 21709-90-0 Propionylglycine +1.202 + 148.0814 1.202 21.07 (149.0896, 3144.1)(297.1678, 1876.1) FindByMolecularFeature C5 H9 N O3 1 HMDB00783
Propionyl-L-carnitine Propionyl-L-carnitine [ C10 H20 N O4, overall=45.91, db=45.91, CAS ID=20064-19-1, KEGG ID=C03017, METLIN ID=965 ] 20064-19-1 Propionyl-L-carnitine + 200.105 4.009 45.91 C03017 (201.1102, 1854.84)(218.1393, 5919.7) FindByMolecularFeature C10 H20 N O4 1
Propionyl-L-carnitine +4.672 Propionyl-L-carnitine [ C10 H20 N O4, overall=45.33, db=45.33, CAS ID=20064-19-1, KEGG ID=C03017, METLIN ID=965 ] 20064-19-1 Propionyl-L-carnitine +4.672 + 200.1059 4.672 45.33 C03017 (223.0961, 2926.81)(218.1394, 7205.6) FindByMolecularFeature C10 H20 N O4 1
Propoxur +3.43 Propoxur [ C11 H15 N O3, overall=51.07, db=51.07, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +3.43 + 192.08 3.43 51.07 C14334 (210.1143, 4950.19)(211.1144, 1258.81)(402.1895, 1684.02) FindByMolecularFeature C11 H15 N O3 1
Propoxur +3.502 Propoxur [ C11 H15 N O3, overall=81.40, db=81.40, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +3.502 + 209.1059 3.502 81.4 C14334 (210.1132, 57795.63)(211.1163, 9263.8) FindByMolecularFeature C11 H15 N O3 1
Propranolol glucuronide Propranolol glucuronide [ C22 H29 N O8, overall=60.09, db=60.09, CAS ID=66322-66-5, METLIN ID=2174 ] 66322-66-5 Propranolol glucuronide + 435.1904 5.018 60.09 (436.1977, 3851.53)(437.2007, 1625.49) FindByMolecularFeature C22 H29 N O8 1
Propranolol glucuronide +5.213 Propranolol glucuronide [ C22 H29 N O8, overall=75.22, db=75.22, CAS ID=66322-66-5, METLIN ID=2174 ] 66322-66-5 Propranolol glucuronide +5.213 + 435.1891 5.213 75.22 (436.1963, 7845.5)(437.1994, 2413.04) FindByMolecularFeature C22 H29 N O8 1
Proscillaridin A -6.892 Proscillaridin A [ C30 H42 O8, overall=74.35, db=74.35, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -6.892 - 590.3089 6.892 74.35 C12816 (1179.6135, 677.09)(1180.6133, 605.51)(589.3016, 52594.39)(590.3049, 18859.5) FindByMolecularFeature C30 H42 O8 1 LMST01130008
Proscillaridin A -8.878 Proscillaridin A [ C30 H42 O8, overall=74.76, db=74.76, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -8.878 - 590.3092 8.878 74.76 C12816 (589.302, 2587.08)(590.3058, 775.39) FindByMolecularFeature C30 H42 O8 1 LMST01130008
Prosolanapyrone III +1.403 Prosolanapyrone III [ C18 H22 O4, overall=31.37, db=31.37, KEGG ID=C19934, METLIN ID=73438 ] Prosolanapyrone III +1.403 + 302.1505 1.403 31.37 C19934 (325.1419, 2403.52)(303.1567, 2830.9) FindByMolecularFeature C18 H22 O4 1
Prosopinine Prosopinine [ C16 H33 N O3, overall=99.22, db=99.22, Lipid ID=LMSP01080049, METLIN ID=53949 ] Prosopinine + 287.2463 10.45 99.22 (310.2358, 2778.43)(288.2535, 52574.68)(289.2569, 10271.11)(290.2598, 1576.92) FindByMolecularFeature C16 H33 N O3 1 LMSP01080049
Prosulfocarb Prosulfocarb [ C14 H21 N O S, overall=32.11, db=32.11, CAS ID=52888-80-9, KEGG ID=C18760, METLIN ID=72532 ] 52888-80-9 Prosulfocarb + 251.1372 1.322 32.11 C18760 (234.1345, 2216.36)(252.1438, 3125.04) FindByMolecularFeature C14 H21 N O S 1
Prothiocarb Prothiocarb [ C8 H18 N2 O S, overall=52.35, db=52.35, CAS ID=19622-08-3, KEGG ID=C18943, METLIN ID=72703 ] 19622-08-3 Prothiocarb + 190.112 4.493 52.35 C18943 (191.1192, 8301.0)(192.1278, 1590.69) FindByMolecularFeature C8 H18 N2 O S 1
Prothiocarb +1.042 Prothiocarb [ C8 H18 N2 O S, overall=47.18, db=47.18, CAS ID=19622-08-3, KEGG ID=C18943, METLIN ID=72703 ] 19622-08-3 Prothiocarb +1.042 + 95.056 1.042 47.18 C18943 (213.1035, 2668.66)(113.0893, 2427.2) FindByMolecularFeature C8 H18 N2 O S 1
protoporphyrin IX protoporphyrin IX [ C34 H36 N4 O4, overall=72.94, db=72.94, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ] 553-12-8 protoporphyrin IX + 586.257 1.411 72.94 C02191 (587.2643, 5176.25)(588.2665, 1791.15) FindByMolecularFeature C34 H36 N4 O4 1 HMDB00241
protoporphyrin IX -8.266 protoporphyrin IX [ C34 H36 N4 O4, overall=66.32, db=66.32, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ] 553-12-8 protoporphyrin IX -8.266 - 564.2742 8.266 66.32 C02191 (563.2669, 1758.76)(564.2713, 820.49) FindByMolecularFeature C34 H36 N4 O4 1 HMDB00241
Protoveratrine A Protoveratrine A [ C41 H63 N O14, overall=62.11, db=62.11, CAS ID=143-57-7, KEGG ID=C10815, METLIN ID=43918 ] 143-57-7 Protoveratrine A + 810.4512 4.455 62.11 C10815 (811.4584, 3119.47)(812.4612, 1752.43) FindByMolecularFeature C41 H63 N O14 1
PS(12:0/0:0) PS(12:0/0:0) [ C18 H36 N O9 P, overall=48.63, db=48.63, Lipid ID=LMGP03050008, METLIN ID=78835 ] PS(12:0/0:0) + 463.1926 3.323 48.63 (464.1998, 2820.74)(465.2025, 1185.36) FindByMolecularFeature C18 H36 N O9 P 1 LMGP03050008
PS(12:0/18:3(6Z,9Z,12Z)) PS(12:0/18:3(6Z,9Z,12Z)) [ C36 H64 N O10 P, overall=58.81, db=58.81, Lipid ID=LMGP03010054, METLIN ID=77718 ] PS(12:0/18:3(6Z,9Z,12Z)) + 701.43 6.599 58.81 (702.4373, 3297.99)(703.4386, 1445.33) FindByMolecularFeature C36 H64 N O10 P 1 LMGP03010054
PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C40 H66 N O10 P, overall=62.63, db=62.63, Lipid ID=LMGP03010937, METLIN ID=78601 ] PS(12:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 751.4447 6.59 62.63 (752.452, 5914.79)(753.456, 2262.64) FindByMolecularFeature C40 H66 N O10 P 1 LMGP03010937
PS(14:1(9Z)/0:0) PS(14:1(9Z)/0:0) [ C20 H38 N O9 P, overall=68.97, db=68.97, Lipid ID=LMGP03050032, METLIN ID=78859 ] PS(14:1(9Z)/0:0) + 489.2117 5.878 68.97 (490.2189, 6604.94)(491.222, 2048.47) FindByMolecularFeature C20 H38 N O9 P 1 LMGP03050032
PS(14:1(9Z)/0:0) +5.955 PS(14:1(9Z)/0:0) [ C20 H38 N O9 P, overall=60.87, db=60.87, Lipid ID=LMGP03050032, METLIN ID=78859 ] PS(14:1(9Z)/0:0) +5.955 + 489.2111 5.955 60.87 (490.2184, 4117.07)(491.2202, 1619.28) FindByMolecularFeature C20 H38 N O9 P 1 LMGP03050032
PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) [ C40 H68 N O10 P, overall=57.43, db=57.43, Lipid ID=LMGP03010131, METLIN ID=77795 ] PS(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)) + 753.4594 6.622 57.43 (754.4666, 24780.9)(755.4687, 2026.44) FindByMolecularFeature C40 H68 N O10 P 1 LMGP03010131
PS(15:1(9Z)/17:1(9Z)) PS(15:1(9Z)/17:1(9Z)) [ C38 H70 N O10 P, overall=70.23, db=70.23, Lipid ID=LMGP03010170, METLIN ID=77834 ] PS(15:1(9Z)/17:1(9Z)) + 753.4548 6.225 70.23 (754.4621, 7840.45)(755.4662, 2883.15) FindByMolecularFeature C38 H70 N O10 P 1 LMGP03010170
PS(16:0/0:0) PS(16:0/0:0) [ C22 H44 N O9 P, overall=47.26, db=47.26, Lipid ID=LMGP03050002, METLIN ID=40830 ] PS(16:0/0:0) - 497.2795 6.922 47.26 (496.2722, 2135.62)(497.2742, 726.11) FindByMolecularFeature C22 H44 N O9 P 1 LMGP03050002
PS(16:0/0:0) -6.43 PS(16:0/0:0) [ C22 H44 N O9 P, overall=43.15, db=43.15, Lipid ID=LMGP03050002, METLIN ID=40830 ] PS(16:0/0:0) -6.43 - 497.2795 6.43 43.15 (496.2722, 3218.05)(497.2754, 1168.69) FindByMolecularFeature C22 H44 N O9 P 1 LMGP03050002
PS(17:0/22:1(11Z)) +12.13 PS(17:0/22:1(11Z)) [ C45 H86 N O10 P, overall=38.39, db=38.39, Lipid ID=LMGP03010245, METLIN ID=77909 ] PS(17:0/22:1(11Z)) +12.13 + 853.5763 12.13 38.39 (854.5835, 2752.47)(855.5852, 1685.3) FindByMolecularFeature C45 H86 N O10 P 1 LMGP03010245
PS(18:1(9Z)/0:0) -7.274 PS(18:1(9Z)/0:0) [ C24 H46 N O9 P, overall=46.61, db=46.61, Lipid ID=LMGP03050001, METLIN ID=40829 ] PS(18:1(9Z)/0:0) -7.274 - 569.2999 7.274 46.61 (568.2927, 3681.5)(569.2963, 1492.68) FindByMolecularFeature C24 H46 N O9 P 1 LMGP03050001
PS(18:2(9Z,12Z)/12:0) PS(18:2(9Z,12Z)/12:0) [ C36 H66 N O10 P, overall=52.94, db=52.94, Lipid ID=LMGP03010340, METLIN ID=78004 ] PS(18:2(9Z,12Z)/12:0) - 749.4521 0.892 52.94 (748.4448, 4359.9)(749.4547, 1871.55)(750.4444, 6642.68) FindByMolecularFeature C36 H66 N O10 P 1 LMGP03010340
PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H70 N O10 P, overall=40.28, db=40.28, Lipid ID=LMGP03010390, METLIN ID=78054 ] PS(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) + 820.4954 12.464 40.28 (821.5027, 5953.45)(822.5045, 1887.51) FindByMolecularFeature C44 H70 N O10 P 1 LMGP03010390
PS(20:1(11Z)/0:0) PS(20:1(11Z)/0:0) [ C26 H50 N O9 P, overall=42.53, db=42.53, Lipid ID=LMGP03050020, METLIN ID=78847 ] PS(20:1(11Z)/0:0) - 611.3392 7.598 42.53 (610.3319, 1713.57)(611.34, 1101.11) FindByMolecularFeature C26 H50 N O9 P 1 LMGP03050020
PS(20:1(11Z)/14:0) PS(20:1(11Z)/14:0) [ C40 H76 N O10 P, overall=45.92, db=45.92, Lipid ID=LMGP03010530, METLIN ID=78194 ] PS(20:1(11Z)/14:0) + 761.5208 0.907 45.92 (784.5111, 7398.13)(779.5528, 4784.65) FindByMolecularFeature C40 H76 N O10 P 1 LMGP03010530
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z)) PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z)) [ C45 H74 N O10 P, overall=65.25, db=65.25, Lipid ID=LMGP03010825, METLIN ID=78489 ] PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z)) + 841.4876 5.516 65.25 (842.4948, 4546.82)(843.4991, 2112.43) FindByMolecularFeature C45 H74 N O10 P 1 LMGP03010825
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C50 H74 N O10 P, overall=47.56, db=47.56, Lipid ID=LMGP01030017, METLIN ID=76478 ] PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 879.5046 10.59 47.56 (878.4973, 1102.78)(879.4964, 910.53)(880.4951, 574.53) FindByMolecularFeature C50 H74 N O10 P 1 LMGP01030017
PS(O-20:0/16:0) PS(O-20:0/16:0) [ C42 H84 N O9 P, overall=51.73, db=51.73, Lipid ID=LMGP03020070, METLIN ID=78717 ] PS(O-20:0/16:0) + 777.5937 0.898 51.73 (778.601, 6760.31)(779.6175, 2003.93)(780.5885, 6242.5) FindByMolecularFeature C42 H84 N O9 P 1 LMGP03020070
PS(P-16:0/0:0) PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=70.24, db=70.24, Lipid ID=LMGP03070003, METLIN ID=78866 ] PS(P-16:0/0:0) + 498.3068 11.64 70.24 (499.3141, 3531.37)(500.3178, 1227.34) FindByMolecularFeature C22 H44 N O8 P 1 LMGP03070003
PS(P-18:0/0:0) PS(P-18:0/0:0) [ C24 H48 N O8 P, overall=67.62, db=67.62, Lipid ID=LMGP03070002, METLIN ID=78865 ] PS(P-18:0/0:0) - 555.3212 7.645 67.62 (554.3139, 7869.0)(555.3167, 2769.94)(556.3155, 852.76) FindByMolecularFeature C24 H48 N O8 P 1 LMGP03070002
PS(P-18:0/0:0) +6.814 PS(P-18:0/0:0) [ C24 H48 N O8 P, overall=56.73, db=56.73, Lipid ID=LMGP03070002, METLIN ID=78865 ] PS(P-18:0/0:0) +6.814 + 509.314 6.814 56.73 (510.3213, 10370.92)(511.3236, 1437.76) FindByMolecularFeature C24 H48 N O8 P 1 LMGP03070002
Pseudaminic acid Pseudaminic acid [ C13 H22 N2 O8, overall=42.60, db=42.60, KEGG ID=C20082, METLIN ID=73533 ] Pseudaminic acid + 334.136 4.663 42.6 C20082 (335.1436, 3816.93)(669.2753, 1205.54) FindByMolecularFeature C13 H22 N2 O8 1
Pseudaminic acid +1.007 Pseudaminic acid [ C13 H22 N2 O8, overall=77.58, db=77.58, KEGG ID=C20082, METLIN ID=73533 ] Pseudaminic acid +1.007 + 334.1377 1.007 77.58 C20082 (335.145, 8769.85)(336.1488, 1825.07) FindByMolecularFeature C13 H22 N2 O8 1
Pseudaminic acid -3.415 Pseudaminic acid [ C13 H22 N2 O8, overall=55.06, db=55.06, KEGG ID=C20082, METLIN ID=73533 ] Pseudaminic acid -3.415 - 334.1383 3.415 55.06 C20082 (333.131, 9848.27)(334.1353, 1536.45)(335.1281, 3256.11)(336.1291, 710.08) FindByMolecularFeature C13 H22 N2 O8 1
Pseudolycorine +4.255 Pseudolycorine [ C16 H19 N O4, overall=46.72, db=46.72, CAS ID=29429-03-6, KEGG ID=C12187, METLIN ID=69354 ] 29429-03-6 Pseudolycorine +4.255 + 289.1323 4.255 46.72 C12187 (290.1396, 2930.61)(291.1371, 1441.35) FindByMolecularFeature C16 H19 N O4 1
Pseudopelletierine Pseudopelletierine [ C9 H15 N O, overall=65.19, db=65.19, CAS ID=552-70-5, KEGG ID=C10865, METLIN ID=64456 ] 552-70-5 Pseudopelletierine + 170.1419 6.9 65.19 C10865 (171.1492, 8575.65)(172.1479, 1500.0) FindByMolecularFeature C9 H15 N O 1
Pseudopelletierine +1.628 Pseudopelletierine [ C9 H15 N O, overall=43.02, db=43.02, CAS ID=552-70-5, KEGG ID=C10865, METLIN ID=64456 ] 552-70-5 Pseudopelletierine +1.628 + 188.1532 1.628 43.02 C10865 (171.1501, 3336.97)(189.1602, 1823.41) FindByMolecularFeature C9 H15 N O 1
Pseudorhodomyrtoxin Pseudorhodomyrtoxin [ C24 H28 O7, overall=65.09, db=65.09, CAS ID=24563-20-0, KEGG ID=C08951, METLIN ID=67298 ] 24563-20-0 Pseudorhodomyrtoxin - 428.1859 7.007 65.09 C08951 (427.1786, 3415.56)(428.1819, 1071.04) FindByMolecularFeature C24 H28 O7 1
Pseudouridine -1.094 Pseudouridine [ C9 H12 N2 O6, overall=53.68, db=53.68, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine -1.094 - 290.075 1.094 53.68 C02067 (289.0677, 4328.4)(290.0781, 628.17)(291.068, 1762.73) FindByMolecularFeature C9 H12 N2 O6 1 HMDB00767
Psilocybin Psilocybin [ C12 H17 N2 O4 P, overall=59.91, db=59.91, CAS ID=520-52-5, KEGG ID=C07576, METLIN ID=66689 ] 520-52-5 Psilocybin - 330.0972 5.595 59.91 C07576 (329.0899, 2538.71)(330.0931, 797.02) FindByMolecularFeature C12 H17 N2 O4 P 1
PSN375963 PSN375963 [ C17 H23 N3 O, overall=67.50, db=67.50, CAS ID=388575-52-8, METLIN ID=64829 ] 388575-52-8 PSN375963 + 307.1666 3.716 67.5 (308.1739, 17789.79)(309.1767, 1628.73) FindByMolecularFeature C17 H23 N3 O 1
PSN632408 PSN632408 [ C18 H24 N4 O4, overall=42.72, db=42.72, CAS ID=857652-30-3, METLIN ID=64655 ] 857652-30-3 PSN632408 + 360.1806 10.325 42.72 (383.1703, 2003.64)(378.2139, 1646.31) FindByMolecularFeature C18 H24 N4 O4 1
PSN632408 +10.371 PSN632408 [ C18 H24 N4 O4, overall=47.39, db=47.39, CAS ID=857652-30-3, METLIN ID=64655 ] 857652-30-3 PSN632408 +10.371 + 360.1807 10.371 47.39 (383.1713, 1652.02)(378.2133, 1656.45) FindByMolecularFeature C18 H24 N4 O4 1
PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl) PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl) [ C49 H86 O22 P4, overall=51.82, db=51.82, METLIN ID=64903 ] PtdIns-(3,4,5)-P3 (1-stearoyl, 2-docosahexaenoyl) + 1167.478 3.433 51.82 (1168.4854, 2981.46)(1169.4915, 1669.58) FindByMolecularFeature C49 H86 O22 P4 1
PtdIns-(5)-P1 (1,2-dipalmitoyl) PtdIns-(5)-P1 (1,2-dipalmitoyl) [ C41 H80 O16 P2, overall=51.04, db=51.04, METLIN ID=63028 ] PtdIns-(5)-P1 (1,2-dipalmitoyl) + 907.5179 10.604 51.04 (908.5252, 1926.18)(909.5236, 1037.92) FindByMolecularFeature C41 H80 O16 P2 1
Putrescine Putrescine [ C4 H12 N2, overall=47.38, db=47.38, CAS ID=110-60-1, KEGG ID=C00134, METLIN ID=3226, HMP ID=HMDB01414 ] 110-60-1 Putrescine + 33.0595 1.4 47.38 C00134 (56.0494, 2445.09)(89.1075, 2798.56) FindByMolecularFeature C4 H12 N2 1 HMDB01414
Pymetrozine +3.262 Pymetrozine [ C10 H11 N5 O, overall=45.19, db=45.19, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ] 123312-89-0 Pymetrozine +3.262 + 217.0965 3.262 45.19 C18590 (240.0872, 1961.49)(218.1029, 3318.43) FindByMolecularFeature C10 H11 N5 O 1
Pyocyanine Pyocyanine [ C13 H12 N2 O, overall=77.11, db=77.11, CAS ID=85-66-5, KEGG ID=C01748, METLIN ID=65644 ] 85-66-5 Pyocyanine + 229.1224 4.418 77.11 C01748 (230.1297, 13118.72)(231.1331, 2634.26) FindByMolecularFeature C13 H12 N2 O 1
Pyracarbolid Pyracarbolid [ C13 H15 N O2, overall=85.06, db=85.06, CAS ID=24691-76-7, KEGG ID=C18914, METLIN ID=72675 ] 24691-76-7 Pyracarbolid - 263.1153 6.745 85.06 C18914 (262.108, 8586.42)(263.112, 1380.64) FindByMolecularFeature C13 H15 N O2 1
Pyrazinamide Pyrazinamide [ C5 H5 N3 O, overall=81.40, db=81.40, CAS ID=98-96-4, KEGG ID=C01956, METLIN ID=2196 ] 98-96-4 Pyrazinamide - 169.0485 4.781 81.4 C01956 (168.0413, 8555.89)(169.0461, 754.15) FindByMolecularFeature C5 H5 N3 O 1
Pyributicarb Pyributicarb [ C18 H22 N2 O2 S, overall=52.90, db=52.90, CAS ID=88678-67-5, KEGG ID=C18422, METLIN ID=72230 ] 88678-67-5 Pyributicarb - 188.0746 1.386 52.9 C18422 (375.1399, 2598.9)(376.1371, 955.11)(187.0684, 2565.01) FindByMolecularFeature C18 H22 N2 O2 S 1
Pyridoxamine-5'-Phosphate Pyridoxamine-5'-Phosphate [ C8 H13 N2 O5 P, overall=34.41, db=34.41, CAS ID=529-96-4, KEGG ID=C00647, METLIN ID=236 ] 529-96-4 Pyridoxamine-5'-Phosphate - 248.0531 1.229 34.41 C00647 (247.047, 1920.42)(307.0658, 1208.84) FindByMolecularFeature C8 H13 N2 O5 P 1
Pyroquilon +3.979 Pyroquilon [ C11 H11 N O, overall=83.47, db=83.47, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ] 57369-32-1 Pyroquilon +3.979 + 156.0582 3.979 83.47 C18487 (174.0921, 34281.53)(175.0956, 4782.41)(330.1465, 1347.59) FindByMolecularFeature C11 H11 N O 1
Quercetagetin 5,6,7,3',4'-pentamethyl ether Quercetagetin 5,6,7,3',4'-pentamethyl ether [ C20 H20 O8, overall=75.53, db=75.53, Lipid ID=LMPK12113019, METLIN ID=51431 ] Quercetagetin 5,6,7,3',4'-pentamethyl ether - 388.1141 6.241 75.53 (387.1069, 3675.28)(388.1122, 818.12) FindByMolecularFeature C20 H20 O8 1 LMPK12113019
Quercetin 3-(2''-galoylrutinoside) Quercetin 3-(2''-galoylrutinoside) [ C34 H34 O20, overall=25.08, db=25.08, Lipid ID=LMPK12110569, METLIN ID=49000 ] Quercetin 3-(2''-galoylrutinoside) + 762.1587 13.225 25.08 (785.1476, 1806.25)(780.1928, 2854.46)(781.1936, 2112.35)(782.192, 1732.69) FindByMolecularFeature C34 H34 O20 1 LMPK12110569
Quercetin 3-O-(6-O-malonyl-?-D-glucoside) Quercetin 3-O-(6-O-malonyl-?-D-glucoside) [ C24 H22 O15, overall=63.36, db=63.36, CAS ID=96862-01-0, KEGG ID=C12638, METLIN ID=64230 ] 96862-01-0 Quercetin 3-O-(6-O-malonyl-?-D-glucoside) - 596.1047 7.791 63.36 C12638 (595.0974, 2046.19)(596.1005, 730.26)(597.0957, 1858.61) FindByMolecularFeature C24 H22 O15 1
Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside [ C31 H38 O16, overall=36.06, db=36.06, Lipid ID=LMPK12112764, METLIN ID=51178 ] Quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside - 666.2112 6.898 36.06 (665.2039, 2073.62)(666.2063, 1003.68) FindByMolecularFeature C31 H38 O16 1 LMPK12112764
Queuine +2.659 Queuine [ C12 H15 N5 O3, overall=66.10, db=66.10, CAS ID=72496-59-4, KEGG ID=C01449, METLIN ID=65597 ] 72496-59-4 Queuine +2.659 + 277.1162 2.659 66.1 C01449 (278.1235, 4874.47)(279.1277, 1172.82) FindByMolecularFeature C12 H15 N5 O3 1
Quinacetol +4.446 Quinacetol [ C11 H9 N O2, overall=81.62, db=81.62, CAS ID=57130-91-3, KEGG ID=C18944, METLIN ID=72704 ] 57130-91-3 Quinacetol +4.446 + 187.0641 4.446 81.62 C18944 (188.0713, 37291.61)(189.0753, 5459.84) FindByMolecularFeature C11 H9 N O2 1
Quinamide Isopropylidene +1.689 Quinamide Isopropylidene [ C10 H17 N O5, overall=76.23, db=76.23, CAS ID=, METLIN ID=43826 ] Quinamide Isopropylidene +1.689 + 231.1114 1.689 76.23 (232.1186, 7948.81)(233.1183, 1112.83) FindByMolecularFeature C10 H17 N O5 1
Quinaprilat Quinaprilat [ C23 H26 N2 O5, overall=76.12, db=76.12, CAS ID=82768-85-2, METLIN ID=2217 ] 82768-85-2 Quinaprilat + 432.1676 3.6 76.12 (433.1749, 9442.45)(434.1788, 2332.06) FindByMolecularFeature C23 H26 N2 O5 1
Quinidine-10,11-dihydrodiol Quinidine-10,11-dihydrodiol [ C20 H26 N2 O4, overall=60.56, db=60.56, CAS ID=80227-26-5, METLIN ID=2226 ] 80227-26-5 Quinidine-10,11-dihydrodiol + 358.1913 7.138 60.56 (359.1985, 6457.92)(360.1984, 2097.64) FindByMolecularFeature C20 H26 N2 O4 1
Quinoxaline Quinoxaline [ C8 H6 N2, overall=68.74, db=68.74, CAS ID=91-19-0, KEGG ID=C18575, METLIN ID=72378 ] 91-19-0 Quinoxaline + 152.0346 3.156 68.74 C18575 (153.0419, 8606.55)(154.0474, 1399.51) FindByMolecularFeature C8 H6 N2 1
Ranunculin Ranunculin [ C11 H16 O8, overall=70.57, db=70.57, CAS ID=644-69-9, KEGG ID=C08512, METLIN ID=67033 ] 644-69-9 Ranunculin - 276.085 1.071 70.57 C08512 (275.0777, 5118.46)(276.0795, 844.89)(277.0798, 722.13) FindByMolecularFeature C11 H16 O8 1
Raucaffricine Raucaffricine [ C27 H32 N2 O8, overall=60.77, db=60.77, CAS ID=31282-07-2, KEGG ID=C02074, METLIN ID=64344 ] 31282-07-2 Raucaffricine - 512.2159 6.862 60.77 C02074 (511.2086, 5572.75)(512.2112, 1857.74)(513.2079, 1675.44) FindByMolecularFeature C27 H32 N2 O8 1
Remikiren +6.137 Remikiren [ C33 H50 N4 O6 S, overall=54.42, db=54.42, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +6.137 + 647.3736 6.137 54.42 C07465 (648.3809, 2801.95)(649.3838, 1756.78) FindByMolecularFeature C33 H50 N4 O6 S 1
Repin Repin [ C19 H22 O7, overall=66.31, db=66.31, CAS ID=11024-67-2, METLIN ID=85000 ] 11024-67-2 Repin + 362.1372 5.751 66.31 (385.1261, 4171.97)(380.1712, 6825.79)(381.1781, 1722.46) FindByMolecularFeature C19 H22 O7 1
Repin +5.517 Repin [ C19 H22 O7, overall=47.30, db=47.30, CAS ID=11024-67-2, METLIN ID=85000 ] 11024-67-2 Repin +5.517 + 362.1364 5.517 47.3 (385.1258, 1764.01)(363.1435, 2361.34) FindByMolecularFeature C19 H22 O7 1
Repin -5.736 Repin [ C19 H22 O7, overall=76.50, db=76.50, CAS ID=11024-67-2, METLIN ID=85000 ] 11024-67-2 Repin -5.736 - 362.1351 5.736 76.5 (361.1279, 5560.81)(362.1335, 1225.57) FindByMolecularFeature C19 H22 O7 1
Repin -6.115 Repin [ C19 H22 O7, overall=78.72, db=78.72, CAS ID=11024-67-2, METLIN ID=85000 ] 11024-67-2 Repin -6.115 - 362.1353 6.115 78.72 (361.128, 11703.59)(362.1309, 2439.22) FindByMolecularFeature C19 H22 O7 1
Resolvin D4 +5.591 Resolvin D4 [ C22 H32 O5, overall=69.22, db=69.22, Lipid ID=LMFA04000009, METLIN ID=36433 ] Resolvin D4 +5.591 + 376.2267 5.591 69.22 (377.234, 27782.62)(378.2367, 4737.16) FindByMolecularFeature C22 H32 O5 1 LMFA04000009
Resolvin D4 +5.753 Resolvin D4 [ C22 H32 O5, overall=42.04, db=42.04, Lipid ID=LMFA04000009, METLIN ID=36433 ] Resolvin D4 +5.753 + 376.226 5.753 42.04 (377.2337, 9809.35)(394.2563, 1796.75) FindByMolecularFeature C22 H32 O5 1 LMFA04000009
Resolvin E2 Resolvin E2 [ C20 H30 O4, overall=59.86, db=59.86, Lipid ID=LMFA03070020, KEGG ID=C18173, METLIN ID=36355 ] Resolvin E2 + 356.1964 7.572 59.86 C18173 (357.2037, 5406.22)(358.2097, 1888.92) FindByMolecularFeature C20 H30 O4 1 LMFA03070020
Retinyl glucuronide Retinyl glucuronide [ C26 H38 O7, overall=88.10, db=88.10, CAS ID=16639-19-3, METLIN ID=2273 ] 16639-19-3 Retinyl glucuronide + 462.2613 6.89 88.1 (445.2577, 12073.37)(446.2625, 4414.37)(463.2688, 13300.2)(464.2718, 4754.64)(465.2775, 1495.91) FindByMolecularFeature C26 H38 O7 1
Retinyl glucuronide +7.276 Retinyl glucuronide [ C26 H38 O7, overall=83.50, db=83.50, CAS ID=16639-19-3, METLIN ID=2273 ] 16639-19-3 Retinyl glucuronide +7.276 + 462.2617 7.276 83.5 (463.2691, 12592.98)(464.2711, 4372.55)(465.2791, 1571.94)(925.529, 1932.03) FindByMolecularFeature C26 H38 O7 1
Retreversine Retreversine [ C21 H27 N7 O, overall=81.39, db=81.39, METLIN ID=64635 ] Retreversine + 415.2103 5.609 81.39 (416.2176, 7892.38)(417.2214, 2056.42) FindByMolecularFeature C21 H27 N7 O 1
Retronecine Retronecine [ C8 H13 N O2, overall=87.57, db=87.57, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ] 480-85-3 Retronecine + 155.0946 0.945 87.57 C06177 (333.1784, 2871.55)(173.1284, 79490.88)(174.1314, 8243.98) FindByMolecularFeature C8 H13 N O2 1
Retronecine +4.491 Retronecine [ C8 H13 N O2, overall=57.49, db=57.49, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ] 480-85-3 Retronecine +4.491 + 155.0949 4.491 57.49 C06177 (156.1023, 9993.36)(157.104, 2607.99)(328.2228, 3555.4) FindByMolecularFeature C8 H13 N O2 1
Retusoquinone +6.804 Retusoquinone [ C11 H12 O, overall=45.18, db=45.18, CAS ID=, METLIN ID=43959 ] Retusoquinone +6.804 + 160.0902 6.804 45.18 (183.0787, 3965.8)(338.2166, 2778.98) FindByMolecularFeature C11 H12 O 1
Retusoquinone +9.474 Retusoquinone [ C11 H12 O, overall=53.28, db=53.28, CAS ID=, METLIN ID=43959 ] Retusoquinone +9.474 + 160.0893 9.474 53.28 (161.0966, 5349.1)(162.1023, 1351.02) FindByMolecularFeature C11 H12 O 1
RG-14620 RG-14620 [ C14 H8 Cl2 N2, overall=66.18, db=66.18, CAS ID=136831-49-7, METLIN ID=45245 ] 136831-49-7 RG-14620 - 334.0264 5.308 66.18 (333.0191, 4368.08)(334.0216, 1154.5)(335.0168, 1567.7) FindByMolecularFeature C14 H8 Cl2 N2 1
Rhizocticin A +4.872 Rhizocticin A [ C11 H22 N5 O6 P, overall=34.96, db=34.96, CAS ID=114301-25-6, KEGG ID=C17944, METLIN ID=63578 ] 114301-25-6 Rhizocticin A +4.872 + 351.1323 4.872 34.96 C17944 (374.1205, 1709.91)(369.1668, 2100.75) FindByMolecularFeature C11 H22 N5 O6 P 1
Rifamycin Rifamycin [ C37 H47 N O12, overall=48.20, db=48.20, Lipid ID=LMPK05000005, KEGG ID=C12044, METLIN ID=41003 ] Rifamycin + 697.3136 6.53 48.2 C12044 (698.3208, 2755.2)(699.3253, 1285.19) FindByMolecularFeature C37 H47 N O12 1 LMPK05000005
Rifamycin +6.599 Rifamycin [ C37 H47 N O12, overall=38.70, db=38.70, Lipid ID=LMPK05000005, KEGG ID=C12044, METLIN ID=41003 ] Rifamycin +6.599 + 697.3134 6.599 38.7 C12044 (698.3207, 3131.12)(699.3244, 1445.42)(700.3345, 1192.93) FindByMolecularFeature C37 H47 N O12 1 LMPK05000005
Rifamycin Z Rifamycin Z [ C35 H41 N O11, overall=58.49, db=58.49, CAS ID=79486-49-0, KEGG ID=C14723, METLIN ID=63722 ] 79486-49-0 Rifamycin Z + 651.2676 6.96 58.49 C14723 (652.2749, 2076.27)(653.2771, 1328.39) FindByMolecularFeature C35 H41 N O11 1
Ripazepam -3.931 Ripazepam [ C15 H16 N4 O, overall=68.55, db=68.55, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ] 26308-28-1 Ripazepam -3.931 - 314.1399 3.931 68.55 C19518 (313.1326, 3343.49)(314.1354, 785.54) FindByMolecularFeature C15 H16 N4 O 1
Rishitin +5.181 Rishitin [ C14 H22 O2, overall=83.18, db=83.18, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin +5.181 + 240.1731 5.181 83.18 C09715 (223.1698, 23818.07)(224.1727, 4397.88)(241.1805, 4425.77) FindByMolecularFeature C14 H22 O2 1
Rishitin +8.914 Rishitin [ C14 H22 O2, overall=47.05, db=47.05, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin +8.914 + 222.1626 8.914 47.05 C09715 (223.1689, 2063.05)(240.1982, 1726.5) FindByMolecularFeature C14 H22 O2 1
Rishitin +8.92 Rishitin [ C14 H22 O2, overall=23.89, db=23.89, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin +8.92 + 257.2015 8.92 23.89 C09715 (240.1985, 2572.37)(258.2078, 1579.33) FindByMolecularFeature C14 H22 O2 1
Rishitin -9.541 Rishitin [ C14 H22 O2, overall=56.85, db=56.85, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -9.541 - 222.1609 9.541 56.85 C09715 (221.1537, 2494.14)(222.1568, 824.71) FindByMolecularFeature C14 H22 O2 1
Risperidone -7.747 Risperidone [ C23 H27 F N4 O2, overall=81.03, db=81.03, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -7.747 - 470.2323 7.747 81.03 C07238 (469.225, 21355.88)(470.2282, 5859.79) FindByMolecularFeature C23 H27 F N4 O2 1 HMDB05020
Rivastigmine Rivastigmine [ C14 H22 N2 O2, overall=72.03, db=72.03, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine + 250.1689 4.829 72.03 C11766 (251.1761, 6799.49)(252.1789, 1681.36) FindByMolecularFeature C14 H22 N2 O2 1
Rivastigmine +3.207 Rivastigmine [ C14 H22 N2 O2, overall=95.56, db=95.56, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine +3.207 + 250.1692 3.207 95.56 C11766 (251.1765, 349401.47)(252.1792, 56740.45)(253.1812, 5773.34) FindByMolecularFeature C14 H22 N2 O2 1
Rivastigmine -4.775 Rivastigmine [ C14 H22 N2 O2, overall=80.55, db=80.55, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine -4.775 - 296.173 4.775 80.55 C11766 (295.1657, 4182.96)(296.1687, 888.76) FindByMolecularFeature C14 H22 N2 O2 1
Ro 31-7549 Ro 31-7549 [ C24 H22 N4 O2, overall=79.51, db=79.51, CAS ID=138516-31-1, METLIN ID=45539 ] 138516-31-1 Ro 31-7549 - 444.1803 4.532 79.51 (443.173, 3705.83)(444.1759, 1155.44) FindByMolecularFeature C24 H22 N4 O2 1
RO 40-5966 (Methylmibefradil Metabolite) +10.148 RO 40-5966 (Methylmibefradil Metabolite) [ C26 H34 F N3 O, overall=65.66, db=65.66, CAS ID=116666-60-5, METLIN ID=1280 ] 116666-60-5 RO 40-5966 (Methylmibefradil Metabolite) +10.148 + 445.2481 10.148 65.66 (446.2554, 3866.24)(447.2728, 1317.33) FindByMolecularFeature C26 H34 F N3 O 1
Robustaol A Robustaol A [ C25 H30 O9, overall=62.07, db=62.07, CAS ID=78411-76-4, KEGG ID=C09968, METLIN ID=68054 ] 78411-76-4 Robustaol A - 474.1928 1.616 62.07 C09968 (473.1857, 4177.54)(474.189, 1190.47)(519.191, 17122.48)(520.1951, 3245.72)(521.1961, 968.19) FindByMolecularFeature C25 H30 O9 1
Robustine Robustine [ C12 H9 N O3, overall=73.48, db=73.48, CAS ID=2255-50-7, KEGG ID=C10736, METLIN ID=68536 ] 2255-50-7 Robustine + 215.06 3.922 73.48 C10736 (216.0673, 12973.04)(217.071, 1757.75) FindByMolecularFeature C12 H9 N O3 1
Rosmarinine Rosmarinine [ C18 H27 N O6, overall=77.16, db=77.16, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ] 520-65-0 Rosmarinine + 353.184 4.726 77.16 C10380 (376.1734, 11684.9)(377.1755, 3270.65)(354.1912, 21293.43)(355.1939, 5591.63) FindByMolecularFeature C18 H27 N O6 1
Rosmarinine -4.715 Rosmarinine [ C18 H27 N O6, overall=73.62, db=73.62, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ] 520-65-0 Rosmarinine -4.715 - 353.1828 4.715 73.62 C10380 (352.1755, 4574.58)(353.1786, 1211.04) FindByMolecularFeature C18 H27 N O6 1
Rugosinone Rugosinone [ C19 H15 N O6, overall=76.67, db=76.67, CAS ID=73609-04-8, KEGG ID=C09634, METLIN ID=67854 ] 73609-04-8 Rugosinone - 353.0917 6.597 76.67 C09634 (352.0844, 4476.46)(353.087, 906.88) FindByMolecularFeature C19 H15 N O6 1
Rugosinone -6.944 Rugosinone [ C19 H15 N O6, overall=68.05, db=68.05, CAS ID=73609-04-8, KEGG ID=C09634, METLIN ID=67854 ] 73609-04-8 Rugosinone -6.944 - 353.0924 6.944 68.05 C09634 (352.0851, 5261.13)(353.0875, 1265.29) FindByMolecularFeature C19 H15 N O6 1
Rutaecarpine Rutaecarpine [ C18 H13 N3 O, overall=47.20, db=47.20, CAS ID=84-26-4, KEGG ID=C09238, METLIN ID=67545 ] 84-26-4 Rutaecarpine + 287.1056 1.622 47.2 C09238 (288.1128, 2412.27)(305.1394, 2144.47) FindByMolecularFeature C18 H13 N3 O 1
Rutaecarpine +4.066 Rutaecarpine [ C18 H13 N3 O, overall=65.45, db=65.45, CAS ID=84-26-4, KEGG ID=C09238, METLIN ID=67545 ] 84-26-4 Rutaecarpine +4.066 + 287.1039 4.066 65.45 C09238 (288.1111, 7662.06)(289.1218, 1104.1) FindByMolecularFeature C18 H13 N3 O 1
Ryanodine Ryanodine [ C25 H35 N O9, overall=63.12, db=63.12, CAS ID=15662-33-6, KEGG ID=C08705, METLIN ID=67139 ] 15662-33-6 Ryanodine - 539.2348 6.861 63.12 C08705 (538.2276, 4534.59)(539.2328, 1749.49) FindByMolecularFeature C25 H35 N O9 1
S 1319 S 1319 [ C10 H12 N2 O3 S, overall=55.01, db=55.01, CAS ID=220752-37-4, KEGG ID=C16880, METLIN ID=71404 ] 220752-37-4 S 1319 - 286.0619 3.664 55.01 C16880 (285.0547, 2063.62)(286.0596, 744.83) FindByMolecularFeature C10 H12 N2 O3 S 1
S-(2,4-Dinitrophenyl)glutathione S-(2,4-Dinitrophenyl)glutathione [ C16 H19 N5 O10 S, overall=53.45, db=53.45, CAS ID=26289-39-4, KEGG ID=C11175, METLIN ID=68892 ] 26289-39-4 S-(2,4-Dinitrophenyl)glutathione - 473.089 6.391 53.45 C11175 (472.0817, 2686.58)(473.084, 924.84)(474.0789, 1332.74) FindByMolecularFeature C16 H19 N5 O10 S 1
S-(2-Hydroxyethyl)-N-acetyl-L-cysteine S-(2-Hydroxyethyl)-N-acetyl-L-cysteine [ C7 H13 N O4 S, overall=30.68, db=30.68, CAS ID=15060-26-1, KEGG ID=C14876, METLIN ID=70379 ] 15060-26-1 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine + 185.0764 1.396 30.68 C14876 (208.0659, 4334.01)(393.1401, 1676.25) FindByMolecularFeature C7 H13 N O4 S 1
S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)-dihydrolipoamide [ C13 H25 N O2 S2, overall=20.30, db=20.30, KEGG ID=C15979, METLIN ID=58574, HMP ID=HMDB06869 ] S-(2-Methylbutanoyl)-dihydrolipoamide + 291.1361 3.686 20.3 C15979 (314.1261, 1465.51)(292.1433, 3747.81) FindByMolecularFeature C13 H25 N O2 S2 1 HMDB06869
S-(2-Methylbutanoyl)-dihydrolipoamide +1.354 S-(2-Methylbutanoyl)-dihydrolipoamide [ C13 H25 N O2 S2, overall=24.58, db=24.58, KEGG ID=C15979, METLIN ID=58574, HMP ID=HMDB06869 ] S-(2-Methylbutanoyl)-dihydrolipoamide +1.354 + 291.1344 1.354 24.58 C15979 (314.123, 2871.05)(292.1429, 2913.45) FindByMolecularFeature C13 H25 N O2 S2 1 HMDB06869
S-(2-Methylpropionyl)-dihydrolipoamide-E S-(2-Methylpropionyl)-dihydrolipoamide-E [ C12 H23 N O2 S2, overall=52.09, db=52.09, KEGG ID=C15977, METLIN ID=58573, HMP ID=HMDB06868 ] S-(2-Methylpropionyl)-dihydrolipoamide-E + 294.1454 1.39 52.09 C15977 (295.1527, 2461.77)(296.1502, 1350.9)(297.1518, 2530.33) FindByMolecularFeature C12 H23 N O2 S2 1 HMDB06868
S-(3-Methylbutanoyl)-dihydrolipoamide-E S-(3-Methylbutanoyl)-dihydrolipoamide-E [ C13 H25 N O2 S2, overall=36.96, db=36.96, KEGG ID=C15975, METLIN ID=58572, HMP ID=HMDB06867 ] S-(3-Methylbutanoyl)-dihydrolipoamide-E + 291.133 3.069 36.96 C15975 (292.1403, 4090.6)(293.1389, 1528.96)(294.1295, 1601.34) FindByMolecularFeature C13 H25 N O2 S2 1 HMDB06867
S-(Phenylacetothiohydroximoyl)-L-cysteine S-(Phenylacetothiohydroximoyl)-L-cysteine [ C11 H14 N2 O3 S, overall=48.80, db=48.80, CAS ID=, KEGG ID=C17237, METLIN ID=64520 ] S-(Phenylacetothiohydroximoyl)-L-cysteine + 271.1011 3.251 48.8 C17237 (272.1084, 7994.94)(273.1083, 2083.46) FindByMolecularFeature C11 H14 N2 O3 S 1
S,S,S,-Tributylphosphorotrithioate S,S,S,-Tributylphosphorotrithioate [ C12 H27 O P S3, overall=23.27, db=23.27, CAS ID=78-48-8, METLIN ID=44546 ] 78-48-8 S,S,S,-Tributylphosphorotrithioate - 314.0977 1.389 23.27 (313.0898, 2369.45)(314.0876, 947.65)(315.0767, 2023.98)(373.1123, 1449.28) FindByMolecularFeature C12 H27 O P S3 1
S-Acetyldihydrolipoamide-E S-Acetyldihydrolipoamide-E [ C10 H19 N O2 S2, overall=23.43, db=23.43, KEGG ID=C16255, METLIN ID=58578, HMP ID=HMDB06878 ] S-Acetyldihydrolipoamide-E + 249.0889 1.013 23.43 C16255 (272.0778, 4206.28)(267.1249, 1359.81) FindByMolecularFeature C10 H19 N O2 S2 1 HMDB06878
Sagittatoside B Sagittatoside B [ C32 H38 O14, overall=39.95, db=39.95, Lipid ID=LMPK12112005, METLIN ID=50421 ] Sagittatoside B - 646.2217 6.905 39.95 (645.2144, 3546.86)(646.2154, 1405.1) FindByMolecularFeature C32 H38 O14 1 LMPK12112005
Salermide Salermide [ C26 H22 N2 O2, overall=61.72, db=61.72, CAS ID=1105698-15-4, METLIN ID=44841 ] 1105698-15-4 Salermide + 394.1706 3.403 61.72 (395.1778, 4261.1)(396.1776, 1560.71) FindByMolecularFeature C26 H22 N2 O2 1
Salidroside Salidroside [ C14 H20 O7, overall=46.83, db=46.83, CAS ID=10338-51-9, KEGG ID=C06046, METLIN ID=44847 ] 10338-51-9 Salidroside + 300.1216 5.321 46.83 C06046 (323.1106, 7168.73)(301.1294, 3016.16) FindByMolecularFeature C14 H20 O7 1
Salidroside +0.987 Salidroside [ C14 H20 O7, overall=36.27, db=36.27, CAS ID=10338-51-9, KEGG ID=C06046, METLIN ID=44847 ] 10338-51-9 Salidroside +0.987 + 300.1214 0.987 36.27 C06046 (301.1301, 2973.08)(601.2458, 2571.96) FindByMolecularFeature C14 H20 O7 1
Salidroside +1.625 Salidroside [ C14 H20 O7, overall=47.91, db=47.91, CAS ID=10338-51-9, KEGG ID=C06046, METLIN ID=44847 ] 10338-51-9 Salidroside +1.625 + 317.1472 1.625 47.91 C06046 (318.1545, 4898.75)(319.1545, 1974.29) FindByMolecularFeature C14 H20 O7 1
Salsalate Salsalate [ C14 H10 O5, overall=84.68, db=84.68, CAS ID=552-94-3, KEGG ID=D00428, METLIN ID=43330 ] 552-94-3 Salsalate - 258.0523 7.338 84.68 D00428 (257.045, 3336.0)(258.0487, 554.06) FindByMolecularFeature C14 H10 O5 1
Sarmentosin epoxide -1.067 Sarmentosin epoxide [ C11 H17 N O8, overall=57.98, db=57.98, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ] 81907-02-0 Sarmentosin epoxide -1.067 - 291.095 1.067 57.98 C08341 (290.0877, 3487.62)(291.0878, 797.7) FindByMolecularFeature C11 H17 N O8 1
Sarmentosin epoxide -1.312 Sarmentosin epoxide [ C11 H17 N O8, overall=29.95, db=29.95, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ] 81907-02-0 Sarmentosin epoxide -1.312 - 291.0948 1.312 29.95 C08341 (290.0876, 2852.58)(291.0804, 834.38) FindByMolecularFeature C11 H17 N O8 1
Sarpagine Sarpagine [ C19 H22 N2 O2, overall=77.37, db=77.37, CAS ID=482-68-8, KEGG ID=C09239, METLIN ID=64351 ] 482-68-8 Sarpagine + 327.1955 5.035 77.37 C09239 (328.2028, 5085.18)(329.2063, 1365.72) FindByMolecularFeature C19 H22 N2 O2 1
Sarracine +5.326 Sarracine [ C18 H27 N O5, overall=54.10, db=54.10, CAS ID=2492-09-3, KEGG ID=C10383, METLIN ID=68293 ] 9/3/2492 Sarracine +5.326 + 337.1897 5.326 54.1 C10383 (360.1797, 3083.4)(338.1965, 4910.46)(339.193, 1550.33) FindByMolecularFeature C18 H27 N O5 1
Satratoxin H -9.058 Satratoxin H [ C29 H36 O9, overall=14.31, db=14.31, CAS ID=53126-64-0, KEGG ID=C20017, METLIN ID=73502 ] 53126-64-0 Satratoxin H -9.058 - 528.2322 9.058 14.31 C20017 (527.2273, 1081.96)(573.2287, 1537.67) FindByMolecularFeature C29 H36 O9 1
Saxitoxin Saxitoxin [ C10 H17 N7 O4, overall=48.37, db=48.37, CAS ID=35523-89-8, KEGG ID=C13757, METLIN ID=69686 ] 35523-89-8 Saxitoxin + 299.1368 1.153 48.37 C13757 (300.1453, 1972.87)(317.1705, 9706.42)(318.1705, 2669.41) FindByMolecularFeature C10 H17 N7 O4 1
SB 200646 SB 200646 [ C15 H14 N4 O, overall=24.86, db=24.86, CAS ID=143797-63-1, KEGG ID=C11739, METLIN ID=69188 ] 143797-63-1 SB 200646 + 266.1186 1.43 24.86 C11739 (289.1068, 5555.96)(284.1534, 5739.02) FindByMolecularFeature C15 H14 N4 O 1
SB 206553 SB 206553 [ C17 H16 N4 O, overall=52.97, db=52.97, KEGG ID=C11740, METLIN ID=69189 ] SB 206553 - 292.1344 5.452 52.97 C11740 (291.1271, 2179.5)(292.1243, 810.55) FindByMolecularFeature C17 H16 N4 O 1
SB 218655 +1.398 SB 218655 [ C17 H16 F N5, overall=53.95, db=53.95, CAS ID=165806-51-9, KEGG ID=C14316, METLIN ID=69961 ] 165806-51-9 SB 218655 +1.398 + 309.142 1.398 53.95 C14316 (310.1493, 4225.31)(311.1484, 2205.35)(312.1481, 2518.42) FindByMolecularFeature C17 H16 F N5 1
SB 243213 SB 243213 [ C22 H19 F3 N4 O2, overall=73.87, db=73.87, KEGG ID=C11743, METLIN ID=69192 ] SB 243213 + 445.1713 3.154 73.87 C11743 (446.1785, 6065.36)(447.1872, 1366.66) FindByMolecularFeature C22 H19 F3 N4 O2 1
SB 431542 SB 431542 [ C22 H16 N4 O3, overall=31.07, db=31.07, CAS ID=301836-41-9, METLIN ID=45432 ] 301836-41-9 SB 431542 + 401.1475 1.397 31.07 (402.1547, 3930.57)(403.1711, 2116.09)(404.1657, 1152.87) FindByMolecularFeature C22 H16 N4 O3 1
Scandoside methyl ester Scandoside methyl ester [ C17 H24 O11, overall=47.17, db=47.17, CAS ID=27530-67-2, KEGG ID=C09798, METLIN ID=67942 ] 27530-67-2 Scandoside methyl ester - 404.131 1.613 47.17 C09798 (403.125, 2390.4)(385.1102, 996.45) FindByMolecularFeature C17 H24 O11 1
Schizandrin Schizandrin [ C24 H32 O7, overall=64.51, db=64.51, CAS ID=7432-28-2, KEGG ID=C17064, METLIN ID=71534 ] 7432-28-2 Schizandrin - 432.2171 5.683 64.51 C17064 (431.2099, 2731.1)(432.2128, 882.88) FindByMolecularFeature C24 H32 O7 1
Schizandrin C -6.747 Schizandrin C [ C22 H24 O6, overall=61.70, db=61.70, CAS ID=61301-33-5, KEGG ID=C10893, METLIN ID=68663 ] 61301-33-5 Schizandrin C -6.747 - 384.1592 6.747 61.7 C10893 (383.1519, 2518.72)(384.1572, 740.38) FindByMolecularFeature C22 H24 O6 1
Schizonepetoside E Schizonepetoside E [ C16 H28 O8, overall=50.74, db=50.74, KEGG ID=C17638, METLIN ID=71835 ] Schizonepetoside E + 370.1621 1.618 50.74 C17638 (371.1694, 4017.82)(372.1688, 1840.5) FindByMolecularFeature C16 H28 O8 1
Sciadopitysin Sciadopitysin [ C33 H24 O10, overall=61.41, db=61.41, Lipid ID=LMPK12040006, KEGG ID=C10182, METLIN ID=47518 ] Sciadopitysin - 640.1608 8.254 61.41 C10182 (639.1536, 1915.42)(640.1556, 597.63)(641.1527, 675.46) FindByMolecularFeature C33 H24 O10 1 LMPK12040006
Sciadopitysin +6.714 Sciadopitysin [ C33 H24 O10, overall=56.21, db=56.21, Lipid ID=LMPK12040006, KEGG ID=C10182, METLIN ID=47518 ] Sciadopitysin +6.714 + 602.1204 6.714 56.21 C10182 (603.1276, 19431.64)(604.1304, 1363.28) FindByMolecularFeature C33 H24 O10 1 LMPK12040006
Scillaren A Scillaren A [ C36 H52 O13, overall=63.41, db=63.41, Lipid ID=LMST01130005, KEGG ID=C08879, METLIN ID=57797 ] Scillaren A + 692.3415 6.79 63.41 C08879 (693.3488, 4060.66)(694.3533, 1940.13) FindByMolecularFeature C36 H52 O13 1 LMST01130005
Sclerotiorin Sclerotiorin [ C21 H23 Cl O5, overall=79.29, db=79.29, CAS ID=549-23-5, METLIN ID=62989 ] 549-23-5 Sclerotiorin - 436.1303 7.624 79.29 (435.123, 3960.59)(436.1256, 926.44)(437.1219, 1036.7) FindByMolecularFeature C21 H23 Cl O5 1
Scopolamine N-oxide Scopolamine N-oxide [ C17 H21 N O5, overall=64.20, db=64.20, CAS ID=6106-81-6, METLIN ID=4082 ] 6106-81-6 Scopolamine N-oxide + 319.141 3.568 64.2 (320.1483, 5202.23)(321.1515, 1640.55) FindByMolecularFeature C17 H21 N O5 1
Scopolamine N-oxide +5.979 Scopolamine N-oxide [ C17 H21 N O5, overall=71.21, db=71.21, CAS ID=6106-81-6, METLIN ID=4082 ] 6106-81-6 Scopolamine N-oxide +5.979 + 336.1688 5.979 71.21 (337.1761, 7483.95)(338.1774, 2038.46) FindByMolecularFeature C17 H21 N O5 1
Scorpioidin Scorpioidin [ C16 H20 O4, overall=35.57, db=35.57, CAS ID=76045-40-4, KEGG ID=C09548, METLIN ID=67795 ] 76045-40-4 Scorpioidin + 276.1371 9.487 35.57 C09548 (277.1429, 1974.62)(294.1719, 2945.87) FindByMolecularFeature C16 H20 O4 1
Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside) Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside) [ C31 H36 O16, overall=74.83, db=74.83, Lipid ID=LMPK12111139, METLIN ID=49564 ] Scutellarein 6,4'-dimethyl ether 7-(3'''-acetylrutinoside) - 664.2003 3.332 74.83 (663.193, 5193.43)(664.1968, 1418.44)(665.192, 862.12) FindByMolecularFeature C31 H36 O16 1 LMPK12111139
Secogalioside Secogalioside [ C17 H24 O12, overall=65.68, db=65.68, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ] 61774-57-0 Secogalioside - 420.1259 1.385 65.68 C11674 (419.1181, 5582.02)(420.1221, 1587.64)(465.1283, 800.94) FindByMolecularFeature C17 H24 O12 1
sec-o-Glucosylhamaudol sec-o-Glucosylhamaudol [ C21 H26 O10, overall=80.38, db=80.38, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol + 438.1526 4.927 80.38 C17484 (461.1415, 8505.26)(462.1453, 2131.97)(439.1607, 3179.12) FindByMolecularFeature C21 H26 O10 1
Selamectin Selamectin [ C43 H63 N O11, overall=44.95, db=44.95, CAS ID=165108-07-6, METLIN ID=44365 ] 165108-07-6 Selamectin - 829.466 0.882 44.95 (828.4588, 5206.36)(829.4481, 1085.1)(830.4524, 6156.64) FindByMolecularFeature C43 H63 N O11 1
Selenocystine Selenocystine [ C6 H12 N2 O4 Se2, overall=29.53, db=29.53, KEGG ID=C05704, METLIN ID=66329 ] Selenocystine + 306.8944 0.873 29.53 C05704 (324.9293, 6783.7)(631.8164, 3168.29) FindByMolecularFeature C6 H12 N2 O4 Se2 1
Semustine Semustine [ C10 H18 Cl N3 O2, overall=47.50, db=47.50, CAS ID=13909-09-6, KEGG ID=C07640, METLIN ID=44131 ] 13909-09-6 Semustine + 247.109 3.69 47.5 C07640 (270.0985, 1270.87)(248.1162, 3005.66) FindByMolecularFeature C10 H18 Cl N3 O2 1
Senaetnine Senaetnine [ C20 H23 N O7, overall=81.90, db=81.90, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ] 64191-69-1 Senaetnine + 389.1479 3.774 81.9 C10386 (390.1552, 8362.67)(391.1591, 1938.13) FindByMolecularFeature C20 H23 N O7 1
Senaetnine +1.394 Senaetnine [ C20 H23 N O7, overall=62.03, db=62.03, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ] 64191-69-1 Senaetnine +1.394 + 406.1757 1.394 62.03 C10386 (407.183, 5015.9)(408.1868, 1922.19)(409.1828, 1629.99) FindByMolecularFeature C20 H23 N O7 1
Senaetnine +4.322 Senaetnine [ C20 H23 N O7, overall=96.67, db=96.67, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ] 64191-69-1 Senaetnine +4.322 + 389.1475 4.322 96.67 C10386 (390.1548, 35954.71)(391.1584, 7969.52)(392.1649, 1882.14) FindByMolecularFeature C20 H23 N O7 1
Senaetnine -3.514 Senaetnine [ C20 H23 N O7, overall=66.43, db=66.43, CAS ID=64191-69-1, KEGG ID=C10386, METLIN ID=68294 ] 64191-69-1 Senaetnine -3.514 - 389.1466 3.514 66.43 C10386 (388.1393, 2397.71)(389.141, 736.15) FindByMolecularFeature C20 H23 N O7 1
Sennoside D Sennoside D [ C42 H40 O19, overall=39.27, db=39.27, CAS ID=37271-17-3, KEGG ID=C16798, METLIN ID=71350 ] 37271-17-3 Sennoside D + 870.1928 6.83 39.27 C16798 (871.2001, 2884.89)(872.202, 1234.85) FindByMolecularFeature C42 H40 O19 1
Ser Arg Ser Arg [ C9 H19 N5 O4, overall=44.70, db=44.70, METLIN ID=23855 ] Ser Arg + 139.0863 3.334 44.7 (140.0946, 5751.58)(279.1784, 7531.68) FindByMolecularFeature C9 H19 N5 O4 1
Ser Asn Thr Ser Asn Thr [ C11 H20 N4 O7, overall=51.57, db=51.57, METLIN ID=16004 ] Ser Asn Thr - 366.1406 4.337 51.57 (365.1333, 2242.97)(366.1356, 751.38) FindByMolecularFeature C11 H20 N4 O7 1
Ser Gln Gln Ser Gln Gln [ C13 H23 N5 O7, overall=55.22, db=55.22, METLIN ID=23394 ] Ser Gln Gln - 361.1575 3.417 55.22 (360.1502, 3349.87)(361.1517, 842.24) FindByMolecularFeature C13 H23 N5 O7 1
Ser Gly Ser Ser Gly Ser [ C8 H15 N3 O6, overall=32.91, db=32.91, METLIN ID=22939 ] Ser Gly Ser + 266.1203 5.397 32.91 (267.1276, 5380.62)(268.1256, 2301.77)(269.1362, 1636.86) FindByMolecularFeature C8 H15 N3 O6 1
Ser His His +5.527 Ser His His [ C15 H21 N7 O5, overall=28.97, db=28.97, METLIN ID=22669 ] Ser His His +5.527 + 379.1634 5.527 28.97 (402.1528, 2747.58)(380.1706, 4049.69) FindByMolecularFeature C15 H21 N7 O5 1
Ser His His +5.567 Ser His His [ C15 H21 N7 O5, overall=54.99, db=54.99, METLIN ID=22669 ] Ser His His +5.567 + 379.1629 5.567 54.99 (402.1524, 7125.25)(403.1579, 1538.11)(380.17, 9107.71)(381.1749, 2341.01) FindByMolecularFeature C15 H21 N7 O5 1
Ser His Lys Ser His Lys [ C15 H26 N6 O5, overall=79.65, db=79.65, METLIN ID=19816 ] Ser His Lys - 370.1977 6.116 79.65 (369.1904, 7496.32)(370.1936, 1539.56) FindByMolecularFeature C15 H26 N6 O5 1
Ser Lys Ile Ser Lys Ile [ C15 H30 N4 O5, overall=80.93, db=80.93, METLIN ID=19856 ] Ser Lys Ile + 346.2219 1.338 80.93 (347.2292, 8992.57)(348.2331, 1932.65) FindByMolecularFeature C15 H30 N4 O5 1
Ser Lys Ile +0.95 Ser Lys Ile [ C15 H30 N4 O5, overall=79.38, db=79.38, METLIN ID=19856 ] Ser Lys Ile +0.95 + 346.2213 0.95 79.38 (347.2286, 13029.74)(348.2313, 3033.52) FindByMolecularFeature C15 H30 N4 O5 1
Ser Met Asp Ser Met Asp [ C12 H21 N3 O7 S, overall=57.86, db=57.86, METLIN ID=21489 ] Ser Met Asp - 397.1126 1.64 57.86 (396.1053, 3305.01)(397.1172, 1133.59)(398.1046, 1342.76) FindByMolecularFeature C12 H21 N3 O7 S 1
Ser Met Leu Ser Met Leu [ C14 H27 N3 O5 S, overall=43.65, db=43.65, METLIN ID=17184 ] Ser Met Leu + 349.165 3.903 43.65 (350.1698, 1625.1)(367.1998, 2935.26) FindByMolecularFeature C14 H27 N3 O5 S 1
Ser Thr Ser Thr [ C7 H14 N2 O5, overall=47.51, db=47.51, METLIN ID=23829 ] Ser Thr + 206.0901 3.292 47.51 (207.0977, 4855.48)(413.1862, 3103.6) FindByMolecularFeature C7 H14 N2 O5 1
Ser Thr Ile Ser Thr Ile [ C13 H25 N3 O6, overall=56.50, db=56.50, METLIN ID=17566 ] Ser Thr Ile + 319.1746 4.429 56.5 (320.1819, 2839.79)(321.1861, 1217.21) FindByMolecularFeature C13 H25 N3 O6 1
Ser Val Val Ser Val Val [ C13 H25 N3 O5, overall=85.67, db=85.67, METLIN ID=20470 ] Ser Val Val + 303.1792 3.576 85.67 (304.1865, 11230.66)(305.1889, 1744.79) FindByMolecularFeature C13 H25 N3 O5 1
Ser Val Val +4.067 Ser Val Val [ C13 H25 N3 O5, overall=47.07, db=47.07, METLIN ID=20470 ] Ser Val Val +4.067 + 303.179 4.067 47.07 (326.1682, 1328.96)(304.1863, 5659.43) FindByMolecularFeature C13 H25 N3 O5 1
Ser-Abu-OH Ser-Abu-OH [ C13 H16 N2 O7, overall=66.69, db=66.69, METLIN ID=65283 ] Ser-Abu-OH + 329.1203 7.195 66.69 (330.1276, 8787.43)(331.1336, 1778.66) FindByMolecularFeature C13 H16 N2 O7 1
Ser-Gly-OH Ser-Gly-OH [ C11 H12 N2 O7, overall=73.54, db=73.54, METLIN ID=65063 ] Ser-Gly-OH + 301.0922 4.953 73.54 (302.0995, 35121.77)(303.1025, 6015.97)(304.0973, 3789.63) FindByMolecularFeature C11 H12 N2 O7 1
Ser-Gly-OH +5.244 Ser-Gly-OH [ C11 H12 N2 O7, overall=69.42, db=69.42, METLIN ID=65063 ] Ser-Gly-OH +5.244 + 301.0923 5.244 69.42 (302.0995, 10795.04)(303.1033, 1973.36)(304.0995, 1338.88) FindByMolecularFeature C11 H12 N2 O7 1
Sericetin Diacetate Sericetin Diacetate [ C29 H28 O7, overall=63.98, db=63.98, CAS ID=, METLIN ID=43609 ] Sericetin Diacetate - 534.1901 10.005 63.98 (533.1828, 2587.94)(534.1872, 1110.85)(535.183, 1026.52) FindByMolecularFeature C29 H28 O7 1
Ser-Ile-OH +1.103 Ser-Ile-OH [ C15 H20 N2 O7, overall=59.01, db=59.01, METLIN ID=65243 ] Ser-Ile-OH +1.103 + 357.1538 1.103 59.01 (358.1611, 6156.49)(359.1672, 1731.97)(360.1602, 1203.55) FindByMolecularFeature C15 H20 N2 O7 1
Ser-Ile-OH +1.629 Ser-Ile-OH [ C15 H20 N2 O7, overall=67.82, db=67.82, METLIN ID=65243 ] Ser-Ile-OH +1.629 + 357.1534 1.629 67.82 (340.15, 2889.97)(358.1607, 5873.26)(359.1654, 2943.41)(360.1665, 4360.6) FindByMolecularFeature C15 H20 N2 O7 1
Ser-Lys-OH Ser-Lys-OH [ C15 H21 N3 O7, overall=47.57, db=47.57, METLIN ID=65263 ] Ser-Lys-OH + 355.139 1.401 47.57 (356.1475, 2032.52)(373.1719, 3334.8) FindByMolecularFeature C15 H21 N3 O7 1
Ser-Met-OH -3.484 Ser-Met-OH [ C14 H18 N2 O7 S, overall=89.53, db=89.53, METLIN ID=65183 ] Ser-Met-OH -3.484 - 358.0826 3.484 89.53 (357.0753, 13419.32)(358.0778, 2907.99)(359.0724, 1152.68) FindByMolecularFeature C14 H18 N2 O7 S 1
Serratine Serratine [ C16 H25 N O3, overall=82.56, db=82.56, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine + 279.1838 2.99 82.56 C09901 (280.1911, 11215.07)(281.195, 2354.04) FindByMolecularFeature C16 H25 N O3 1
Serratine +3.1 Serratine [ C16 H25 N O3, overall=81.56, db=81.56, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine +3.1 + 279.1838 3.1 81.56 C09901 (280.1911, 20195.09)(281.1937, 4439.39) FindByMolecularFeature C16 H25 N O3 1
Serratine +4.05 Serratine [ C16 H25 N O3, overall=77.85, db=77.85, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine +4.05 + 279.1841 4.05 77.85 C09901 (280.1914, 10468.55)(281.1939, 2459.91) FindByMolecularFeature C16 H25 N O3 1
Serratine +4.169 Serratine [ C16 H25 N O3, overall=45.08, db=45.08, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine +4.169 + 301.1661 4.169 45.08 C09901 (302.1735, 2864.1)(603.3392, 1761.69) FindByMolecularFeature C16 H25 N O3 1
Serratine +4.355 Serratine [ C16 H25 N O3, overall=46.91, db=46.91, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine +4.355 + 301.1661 4.355 46.91 C09901 (302.1731, 8007.9)(603.3401, 4916.48)(604.3406, 1760.92) FindByMolecularFeature C16 H25 N O3 1
Ser-Ser-OH -1.613 Ser-Ser-OH [ C12 H14 N2 O8, overall=46.51, db=46.51, METLIN ID=65143 ] Ser-Ser-OH -1.613 - 314.0761 1.613 46.51 (313.0697, 976.26)(359.0738, 2065.87) FindByMolecularFeature C12 H14 N2 O8 1
Ser-Ser-OH -1.638 Ser-Ser-OH [ C12 H14 N2 O8, overall=47.51, db=47.51, METLIN ID=65143 ] Ser-Ser-OH -1.638 - 360.0823 1.638 47.51 (359.0734, 1623.5)(341.0659, 1281.13) FindByMolecularFeature C12 H14 N2 O8 1
Sesamose Sesamose [ C24 H42 O21, overall=46.74, db=46.74, CAS ID=58985-23-2, KEGG ID=C08248, METLIN ID=66864 ] 58985-23-2 Sesamose - 666.2211 1.056 46.74 C08248 (665.2138, 1953.86)(711.2192, 944.14) FindByMolecularFeature C24 H42 O21 1
Sesartemin Sesartemin [ C23 H26 O8, overall=47.56, db=47.56, CAS ID=77394-27-5, KEGG ID=C10884, METLIN ID=68654 ] 77394-27-5 Sesartemin + 430.1626 1.389 47.56 C10884 (431.1702, 2306.36)(448.196, 2084.34) FindByMolecularFeature C23 H26 O8 1
Sethoxydim Sethoxydim [ C17 H29 N O3 S, overall=35.50, db=35.50, CAS ID=74051-80-2, KEGG ID=C18539, METLIN ID=72345 ] 74051-80-2 Sethoxydim + 344.2134 1.396 35.5 C18539 (345.2207, 7205.17)(346.2171, 2728.85)(347.2291, 6575.16) FindByMolecularFeature C17 H29 N O3 S 1
Shihunine -4.58 Shihunine [ C12 H13 N O2, overall=84.81, db=84.81, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ] 12/3/4031 Shihunine -4.58 - 249.0997 4.58 84.81 C10615 (248.0924, 12036.38)(249.0954, 1962.03) FindByMolecularFeature C12 H13 N O2 1
Siduron Siduron [ C14 H20 N2 O, overall=89.16, db=89.16, CAS ID=1982-49-6, KEGG ID=C18435, METLIN ID=72242 ] 1982-49-6 Siduron + 254.1384 1.259 89.16 C18435 (255.1457, 32620.55)(256.1497, 5088.8)(257.1523, 1854.11) FindByMolecularFeature C14 H20 N2 O 1
Silandrin Silandrin [ C25 H22 O9, overall=64.68, db=64.68, Lipid ID=LMPK12140414, KEGG ID=C08600, METLIN ID=52897 ] Silandrin - 466.1277 7.403 64.68 C08600 (465.1205, 2236.65)(466.1261, 719.23) FindByMolecularFeature C25 H22 O9 1 LMPK12140414
Silandrin -6.393 Silandrin [ C25 H22 O9, overall=66.70, db=66.70, Lipid ID=LMPK12140414, KEGG ID=C08600, METLIN ID=52897 ] Silandrin -6.393 - 466.1277 6.393 66.7 C08600 (465.1204, 2784.94)(466.1253, 927.79) FindByMolecularFeature C25 H22 O9 1 LMPK12140414
Simeconazole Simeconazole [ C14 H20 F N3 O Si, overall=43.53, db=43.53, CAS ID=149508-90-7, KEGG ID=C18544, METLIN ID=72349 ] 149508-90-7 Simeconazole + 315.116 4.022 43.53 C18544 (316.1233, 4671.86)(317.1239, 1765.47) FindByMolecularFeature C14 H20 F N3 O Si 1
Simvastatin-6'-carboxylic acid Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=90.51, db=90.51, CAS ID=114883-30-6, METLIN ID=2452 ] 114883-30-6 Simvastatin-6'-carboxylic acid - 494.2497 6.604 90.51 (493.2425, 12828.05)(494.2458, 3731.68)(495.252, 1004.49) FindByMolecularFeature C25 H36 O7 1
Simvastatin-6'-carboxylic acid +7.209 Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=75.79, db=75.79, CAS ID=114883-30-6, METLIN ID=2452 ] 114883-30-6 Simvastatin-6'-carboxylic acid +7.209 + 448.2462 7.209 75.79 (471.2353, 3434.8)(449.2537, 4617.0)(450.2546, 1331.19) FindByMolecularFeature C25 H36 O7 1
Simvastatin-6'-carboxylic acid -5.561 Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=57.37, db=57.37, CAS ID=114883-30-6, METLIN ID=2452 ] 114883-30-6 Simvastatin-6'-carboxylic acid -5.561 - 494.2498 5.561 57.37 (493.2425, 2313.3)(494.2471, 1047.37) FindByMolecularFeature C25 H36 O7 1
S-methylcaptopril S-methylcaptopril [ C11 H18 O3 S, overall=54.68, db=54.68, CAS ID=, METLIN ID=1475 ] S-methylcaptopril + 230.0988 3.409 54.68 (231.1064, 44587.88)(232.1131, 2519.48)(461.2034, 21364.85)(462.2073, 7023.21) FindByMolecularFeature C11 H18 O3 S 1
S-Methyl-L-Thiocitrulline +3.409 S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=49.47, db=49.47, CAS ID=209589-59-3, METLIN ID=44315 ] 209589-59-3 S-Methyl-L-Thiocitrulline +3.409 + 205.0858 3.409 49.47 (206.0931, 14616.73)(207.0994, 1680.0) FindByMolecularFeature C7 H15 N3 O2 S 1
S-Methyl-L-Thiocitrulline +3.413 S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=25.69, db=25.69, CAS ID=209589-59-3, METLIN ID=44315 ] 209589-59-3 S-Methyl-L-Thiocitrulline +3.413 + 183.1036 3.413 25.69 (206.0933, 6546.92)(389.1945, 4812.18)(390.191, 1888.31) FindByMolecularFeature C7 H15 N3 O2 S 1
S-Methyl-L-Thiocitrulline +3.808 S-Methyl-L-Thiocitrulline [ C7 H15 N3 O2 S, overall=58.86, db=58.86, CAS ID=209589-59-3, METLIN ID=44315 ] 209589-59-3 S-Methyl-L-Thiocitrulline +3.808 + 205.0867 3.808 58.86 (206.094, 9133.91)(207.0964, 1430.52) FindByMolecularFeature C7 H15 N3 O2 S 1
sn-3-O-(geranylgeranyl)glycerol 1-phosphate sn-3-O-(geranylgeranyl)glycerol 1-phosphate [ C23 H41 O6 P, overall=38.85, db=38.85, Lipid ID=LMGP10060002, KEGG ID=C04590, METLIN ID=46751 ] sn-3-O-(geranylgeranyl)glycerol 1-phosphate - 444.2625 6.706 38.85 C04590 (443.2552, 3374.21)(444.2576, 1206.07)(445.2532, 1306.2) FindByMolecularFeature C23 H41 O6 P 1 LMGP10060002
sn-3-O-(geranylgeranyl)glycerol 1-phosphate -8.199 sn-3-O-(geranylgeranyl)glycerol 1-phosphate [ C23 H41 O6 P, overall=35.61, db=35.61, Lipid ID=LMGP10060002, KEGG ID=C04590, METLIN ID=46751 ] sn-3-O-(geranylgeranyl)glycerol 1-phosphate -8.199 - 444.2618 8.199 35.61 C04590 (443.2545, 5232.71)(444.2593, 1261.37)(445.2532, 2122.54) FindByMolecularFeature C23 H41 O6 P 1 LMGP10060002
Sobetirome Sobetirome [ C20 H24 O4, overall=53.88, db=53.88, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ] 211110-63-3 Sobetirome + 350.1497 0.996 53.88 C15618 (351.157, 3625.47)(352.1579, 1763.73) FindByMolecularFeature C20 H24 O4 1
Sobetirome +3.536 Sobetirome [ C20 H24 O4, overall=46.49, db=46.49, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ] 211110-63-3 Sobetirome +3.536 + 350.1502 3.536 46.49 C15618 (351.1575, 3477.18)(352.1549, 1690.18) FindByMolecularFeature C20 H24 O4 1
Sobetirome -5.588 Sobetirome [ C20 H24 O4, overall=42.33, db=42.33, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ] 211110-63-3 Sobetirome -5.588 - 346.1792 5.588 42.33 C15618 (345.1717, 1605.03)(327.1615, 2711.4) FindByMolecularFeature C20 H24 O4 1
Solamargine Solamargine [ C45 H73 N O15, overall=63.33, db=63.33, CAS ID=20311-51-7, KEGG ID=C10819, METLIN ID=68605 ] 20311-51-7 Solamargine + 425.2353 6.736 63.33 C10819 (443.269, 3288.98)(868.5045, 3920.53)(869.5066, 1742.25) FindByMolecularFeature C45 H73 N O15 1
Solanidine +8.424 Solanidine [ C27 H43 N O, overall=82.21, db=82.21, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ] Solanidine +8.424 + 397.3344 8.424 82.21 C06543 (398.3417, 9051.94)(399.3447, 2444.51) FindByMolecularFeature C27 H43 N O 1 LMST01150007
Solanidine +8.839 Solanidine [ C27 H43 N O, overall=72.34, db=72.34, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ] Solanidine +8.839 + 397.3349 8.839 72.34 C06543 (398.3422, 4856.8)(399.3455, 1875.4) FindByMolecularFeature C27 H43 N O 1 LMST01150007
Solanocapsine Solanocapsine [ C27 H46 N2 O2, overall=71.12, db=71.12, CAS ID=639-86-1, KEGG ID=C10821, METLIN ID=68607 ] 639-86-1 Solanocapsine + 452.336 5.346 71.12 C10821 (453.3432, 6568.82)(454.3467, 2219.22) FindByMolecularFeature C27 H46 N2 O2 1
Songorine Songorine [ C22 H31 N O3, overall=67.51, db=67.51, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ] 509-24-0 Songorine + 374.2549 6.159 67.51 C08707 (375.2622, 952990.3)(376.2656, 114432.92)(377.2679, 4707.9)(749.5161, 72361.28)(750.5196, 30525.78)(751.5213, 8537.98)(752.5223, 1001.63) FindByMolecularFeature C22 H31 N O3 1
Sophoracoumestan A Sophoracoumestan A [ C20 H14 O5, overall=40.58, db=40.58, Lipid ID=LMPK12090013, METLIN ID=48327 ] Sophoracoumestan A - 334.0828 3.482 40.58 (333.0753, 1809.86)(315.0653, 1287.54) FindByMolecularFeature C20 H14 O5 1 LMPK12090013
Soraphen A Soraphen A [ C29 H44 O8, overall=65.83, db=65.83, CAS ID=122547-72-2, KEGG ID=C11300, METLIN ID=68972 ] 122547-72-2 Soraphen A + 520.3045 7.084 65.83 C11300 (521.3118, 7869.34)(522.3148, 3394.68) FindByMolecularFeature C29 H44 O8 1
Soraphen A +6.321 Soraphen A [ C29 H44 O8, overall=61.12, db=61.12, CAS ID=122547-72-2, KEGG ID=C11300, METLIN ID=68972 ] 122547-72-2 Soraphen A +6.321 + 537.3299 6.321 61.12 C11300 (538.3372, 17173.98)(539.3413, 2356.66) FindByMolecularFeature C29 H44 O8 1
Soraphen A +7.821 Soraphen A [ C29 H44 O8, overall=77.47, db=77.47, CAS ID=122547-72-2, KEGG ID=C11300, METLIN ID=68972 ] 122547-72-2 Soraphen A +7.821 + 537.3305 7.821 77.47 C11300 (538.3378, 10741.1)(539.3415, 3404.74) FindByMolecularFeature C29 H44 O8 1
Soraphen O +12.456 Soraphen O [ C18 H28 O4, overall=59.99, db=59.99, KEGG ID=C15818, METLIN ID=71101 ] Soraphen O +12.456 + 308.1969 12.456 59.99 C15818 (309.2042, 6284.53)(310.2126, 1887.71) FindByMolecularFeature C18 H28 O4 1
Soraphen O +7.379 Soraphen O [ C18 H28 O4, overall=77.21, db=77.21, KEGG ID=C15818, METLIN ID=71101 ] Soraphen O +7.379 + 308.1991 7.379 77.21 C15818 (291.1958, 7515.5)(309.2063, 22816.29)(310.2106, 5823.81) FindByMolecularFeature C18 H28 O4 1
Soraphen O -10.32 Soraphen O [ C18 H28 O4, overall=83.25, db=83.25, KEGG ID=C15818, METLIN ID=71101 ] Soraphen O -10.32 - 308.198 10.32 83.25 C15818 (307.1907, 9330.58)(308.1938, 1829.27) FindByMolecularFeature C18 H28 O4 1
Sotalol Sotalol [ C12 H20 N2 O3 S, overall=91.42, db=91.42, CAS ID=3930-20-9, KEGG ID=C07309, METLIN ID=2474 ] 3930-20-9 Sotalol + 272.1198 3.741 91.42 C07309 (273.1271, 36802.06)(274.1276, 6467.99)(275.1241, 2628.33) FindByMolecularFeature C12 H20 N2 O3 S 1
Soyasaponin I Soyasaponin I [ C48 H78 O18, overall=40.56, db=40.56, CAS ID=51330-27-9, KEGG ID=C08983, METLIN ID=67326 ] 51330-27-9 Soyasaponin I - 988.5189 10.587 40.56 C08983 (987.5117, 1529.72)(988.5152, 1051.28) FindByMolecularFeature C48 H78 O18 1
Sparfloxacin +3.73 Sparfloxacin [ C19 H22 F2 N4 O3, overall=65.84, db=65.84, CAS ID=110871-86-8, KEGG ID=C07662, METLIN ID=66707 ] 110871-86-8 Sparfloxacin +3.73 + 392.1659 3.73 65.84 C07662 (393.1731, 4206.56)(394.1789, 1336.38) FindByMolecularFeature C19 H22 F2 N4 O3 1
Spermidine +0.865 Spermidine [ C7 H19 N3, overall=82.07, db=82.07, CAS ID=124-20-9, KEGG ID=C00315, METLIN ID=254, HMP ID=HMDB01257 ] 124-20-9 Spermidine +0.865 + 145.1583 0.865 82.07 C00315 (146.1656, 22337.43)(147.1674, 2742.93) FindByMolecularFeature C7 H19 N3 1 HMDB01257
Sphaerodiene Sphaerodiene [ C20 H36, overall=79.56, db=79.56, METLIN ID=53663 ] Sphaerodiene + 298.2623 5.683 79.56 (299.2696, 42283.34)(300.2729, 8481.61) FindByMolecularFeature C20 H36 1
Sphaerodiene +5.777 Sphaerodiene [ C20 H36, overall=79.70, db=79.70, METLIN ID=53663 ] Sphaerodiene +5.777 + 298.2622 5.777 79.7 (299.2695, 21490.98)(300.2734, 4750.7) FindByMolecularFeature C20 H36 1
Spicatin -7.862 Spicatin [ C27 H32 O10, overall=65.29, db=65.29, CAS ID=53142-46-4, KEGG ID=C09551, METLIN ID=67797 ] 53142-46-4 Spicatin -7.862 - 576.2202 7.862 65.29 C09551 (575.2129, 1994.43)(576.2174, 858.94) FindByMolecularFeature C27 H32 O10 1
Spinoside A Spinoside A [ C39 H56 O12, overall=92.51, db=92.51, CAS ID=119626-74-3, KEGG ID=C08809, METLIN ID=67212 ] 119626-74-3 Spinoside A - 716.3788 6.449 92.51 C08809 (715.3715, 5045.92)(716.375, 2271.38)(717.3766, 806.06) FindByMolecularFeature C39 H56 O12 1
Spinosyn K Spinosyn K [ C40 H63 N O10, overall=52.30, db=52.30, KEGG ID=C15708, METLIN ID=71040 ] Spinosyn K - 763.4518 0.89 52.3 C15708 (762.4446, 2634.1)(763.4414, 1448.04)(764.4457, 2755.12) FindByMolecularFeature C40 H63 N O10 1
Spiperone Spiperone [ C23 H26 F N3 O2, overall=72.81, db=72.81, CAS ID=749-02-0, METLIN ID=43483 ] 749-02-0 Spiperone + 417.1839 2.766 72.81 (418.1911, 6177.14)(419.1941, 1102.77) FindByMolecularFeature C23 H26 F N3 O2 1
Spirotetramat Spirotetramat [ C21 H27 N O5, overall=50.33, db=50.33, CAS ID=203313-25-1, KEGG ID=C18807, METLIN ID=72575 ] 203313-25-1 Spirotetramat + 373.1927 4.495 50.33 C18807 (374.2, 6692.22)(375.2018, 1815.44)(376.1994, 2624.07) FindByMolecularFeature C21 H27 N O5 1
Spongipregnoloside A +6.576 Spongipregnoloside A [ C33 H52 O11, overall=48.67, db=48.67, Lipid ID=LMST02030217, METLIN ID=84307 ] Spongipregnoloside A +6.576 + 641.3735 6.576 48.67 (642.3808, 9369.43)(643.3853, 2218.98) FindByMolecularFeature C33 H52 O11 1 LMST02030217
Steryl sulfate +1.622 Steryl sulfate [ C17 H28 O4 S, overall=66.99, db=66.99, KEGG ID=C02195, METLIN ID=65725 ] Steryl sulfate +1.622 + 350.1525 1.622 66.99 C02195 (351.1598, 2719.23)(352.1651, 1667.42)(353.1585, 3236.77) FindByMolecularFeature C17 H28 O4 S 1
Stigmatellin A Stigmatellin A [ C30 H42 O7, overall=75.43, db=75.43, CAS ID=91682-96-1, KEGG ID=C12148, METLIN ID=69323 ] 91682-96-1 Stigmatellin A - 514.2943 8.35 75.43 C12148 (513.287, 4015.52)(514.2904, 1235.44) FindByMolecularFeature C30 H42 O7 1
Streptobiosamine Streptobiosamine [ C13 H23 N O9, overall=79.04, db=79.04, CAS ID=126-05-6, KEGG ID=C07655, METLIN ID=66705 ] 126-05-6 Streptobiosamine + 337.1364 0.948 79.04 C07655 (338.1437, 20761.56)(339.1471, 3889.36) FindByMolecularFeature C13 H23 N O9 1
Streptomycin 3''-phosphate Streptomycin 3''-phosphate [ C21 H40 N7 O15 P, overall=59.04, db=59.04, CAS ID=87305-47-3, KEGG ID=C03731, METLIN ID=2503 ] 87305-47-3 Streptomycin 3''-phosphate + 683.2174 3.433 59.04 C03731 (684.2246, 3543.92)(685.2251, 1147.29) FindByMolecularFeature C21 H40 N7 O15 P 1
Strictosidine aglycone +4.14 Strictosidine aglycone [ C21 H24 N2 O4, overall=59.24, db=59.24, CAS ID=85925-13-9, KEGG ID=C03309, METLIN ID=64335 ] 85925-13-9 Strictosidine aglycone +4.14 + 368.1707 4.14 59.24 C03309 (391.1602, 3641.89)(369.1779, 4867.17)(370.1864, 1478.93) FindByMolecularFeature C21 H24 N2 O4 1
Strigolactone ABC-rings +10.077 Strigolactone ABC-rings [ C14 H18 O3, overall=63.67, db=63.67, CAS ID=, KEGG ID=C18036, METLIN ID=64132 ] Strigolactone ABC-rings +10.077 + 234.1275 10.077 63.67 C18036 (257.1189, 1416.07)(235.1344, 10034.48)(236.1368, 2464.06) FindByMolecularFeature C14 H18 O3 1
Strophanthidinic Acid Lactone Acetate Strophanthidinic Acid Lactone Acetate [ C25 H32 O7, overall=18.40, db=18.40, CAS ID=, METLIN ID=43787 ] Strophanthidinic Acid Lactone Acetate + 444.2185 3.814 18.4 (467.2084, 1576.68)(445.2247, 1237.12) FindByMolecularFeature C25 H32 O7 1
Stypoltrione +9.079 Stypoltrione [ C27 H36 O4, overall=72.20, db=72.20, METLIN ID=65401 ] Stypoltrione +9.079 + 446.2449 9.079 72.2 (447.2522, 5739.17)(448.2557, 1904.22) FindByMolecularFeature C27 H36 O4 1
Succinic acid -1.831 Succinic acid [ C4 H6 O4, overall=83.87, db=83.87, Lipid ID=LMFA01170043, CAS ID=110-15-6, KEGG ID=C00042, METLIN ID=114, HMP ID=HMDB00254 ] 110-15-6 Succinic acid -1.831 - 118.0274 1.831 83.87 C00042 (117.0201, 212257.6)(118.0235, 10347.08) FindByMolecularFeature C4 H6 O4 1 HMDB00254 LMFA01170043
Succinic anhydride -1.889 Succinic anhydride [ C4 H4 O3, overall=71.03, db=71.03, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 Succinic anhydride -1.889 - 100.0175 1.889 71.03 C19524 (99.0102, 18495.54)(100.0157, 877.03) FindByMolecularFeature C4 H4 O3 1
Succinylmonocholine Succinylmonocholine [ C9 H18 N O4, overall=44.88, db=44.88, CAS ID=5518-77-4, METLIN ID=2522 ] 5518-77-4 Succinylmonocholine + 186.0899 5.266 44.88 (187.097, 3511.57)(204.1238, 4334.63) FindByMolecularFeature C9 H18 N O4 1
Succinylmonocholine +1.393 Succinylmonocholine [ C9 H18 N O4, overall=11.55, db=11.55, CAS ID=5518-77-4, METLIN ID=2522 ] 5518-77-4 Succinylmonocholine +1.393 + 186.0902 1.393 11.55 (204.1241, 7900.4)(205.1238, 3037.03)(206.1146, 5620.63)(373.1872, 1681.2) FindByMolecularFeature C9 H18 N O4 1
Sudan Brown RR Sudan Brown RR [ C16 H14 N4, overall=82.89, db=82.89, CAS ID=6416-57-5, KEGG ID=C19528, METLIN ID=73207 ] 6416-57-5 Sudan Brown RR + 262.121 6.795 82.89 C19528 (263.1283, 17038.91)(264.1326, 3291.8) FindByMolecularFeature C16 H14 N4 1
Sudan Brown RR +5.773 Sudan Brown RR [ C16 H14 N4, overall=30.07, db=30.07, CAS ID=6416-57-5, KEGG ID=C19528, METLIN ID=73207 ] 6416-57-5 Sudan Brown RR +5.773 + 279.149 5.773 30.07 C19528 (280.1563, 5492.58)(281.1674, 2005.41) FindByMolecularFeature C16 H14 N4 1
Sudan I Sudan I [ C16 H12 N2 O, overall=40.30, db=40.30, CAS ID=842-07-9, KEGG ID=C19525, METLIN ID=73204 ] 842-07-9 Sudan I + 248.094 3.146 40.3 C19525 (271.0828, 2962.29)(266.129, 1154.7) FindByMolecularFeature C16 H12 N2 O 1
Sudan III Sudan III [ C22 H16 N4 O, overall=67.06, db=67.06, CAS ID=85-86-9, KEGG ID=C19527, METLIN ID=73206 ] 85-86-9 Sudan III - 412.1545 5.923 67.06 C19527 (411.1472, 2446.0)(412.1523, 824.31) FindByMolecularFeature C22 H16 N4 O 1
Sulfoglycolithocholate -5.846 Sulfoglycolithocholate [ C26 H43 N O7 S, overall=58.32, db=58.32, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ] Sulfoglycolithocholate -5.846 - 513.2739 5.846 58.32 C11301 (512.2666, 2252.26)(513.2718, 808.89) FindByMolecularFeature C26 H43 N O7 S 1 LMST05030004
Sulfoglycolithocholate -6.028 Sulfoglycolithocholate [ C26 H43 N O7 S, overall=60.75, db=60.75, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ] Sulfoglycolithocholate -6.028 - 513.274 6.028 60.75 C11301 (512.2667, 3782.62)(513.2698, 1207.43) FindByMolecularFeature C26 H43 N O7 S 1 LMST05030004
Sulfuric acid Sulfuric acid [ H2 O4 S, overall=72.71, db=72.71, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ] 7664-93-9 Sulfuric acid + 97.968 0.837 72.71 C00059 (98.9753, 105171.14)(99.9784, 2427.23) FindByMolecularFeature H2 O4 S 1
Sulochrin Sulochrin [ C17 H16 O7, overall=51.46, db=51.46, CAS ID=519-57-3, KEGG ID=C00495, METLIN ID=65517 ] 519-57-3 Sulochrin - 332.0871 1.052 51.46 C00495 (331.0789, 1084.46)(377.0858, 2134.03)(378.09, 839.43) FindByMolecularFeature C17 H16 O7 1
Suloctidil Suloctidil [ C20 H35 N O S, overall=22.73, db=22.73, CAS ID=54063-56-8, METLIN ID=43484 ] 54063-56-8 Suloctidil + 337.2466 7.778 22.73 (360.2365, 2065.92)(338.2516, 1435.65) FindByMolecularFeature C20 H35 N O S 1
Sulpiride Sulpiride [ C15 H23 N3 O4 S, overall=44.02, db=44.02, CAS ID=15676-16-1, KEGG ID=C12653, METLIN ID=2610 ] 15676-16-1 Sulpiride + 341.1425 1.393 44.02 C12653 (342.1493, 4192.33)(359.1772, 2580.79) FindByMolecularFeature C15 H23 N3 O4 S 1
Sunitinib -7.134 Sunitinib [ C22 H27 F N4 O2, overall=81.68, db=81.68, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ] 341031-54-7 Sunitinib -7.134 - 398.211 7.134 81.68 D06402 (397.2037, 4087.92)(398.2079, 945.75) FindByMolecularFeature C22 H27 F N4 O2 1
Suprofen Suprofen [ C14 H12 O3 S, overall=45.19, db=45.19, CAS ID=, KEGG ID=C07320, METLIN ID=43341 ] Suprofen + 260.0502 0.998 45.19 C07320 (243.0473, 1616.5)(261.0572, 3686.96) FindByMolecularFeature C14 H12 O3 S 1
Suprofen -0.952 Suprofen [ C14 H12 O3 S, overall=47.55, db=47.55, CAS ID=, KEGG ID=C07320, METLIN ID=43341 ] Suprofen -0.952 - 260.0499 0.952 47.55 C07320 (259.0405, 1351.23)(319.0647, 2608.3) FindByMolecularFeature C14 H12 O3 S 1
Suprofen Methyl Ester Suprofen Methyl Ester [ C15 H14 O3 S, overall=40.16, db=40.16, CAS ID=, METLIN ID=44277 ] Suprofen Methyl Ester + 274.068 1.332 40.16 (275.0751, 6040.0)(292.1024, 1276.7) FindByMolecularFeature C15 H14 O3 S 1
Surinamensin Surinamensin [ C22 H28 O6, overall=79.11, db=79.11, CAS ID=68143-82-8, KEGG ID=C10888, METLIN ID=68658 ] 68143-82-8 Surinamensin + 388.1894 3.118 79.11 C10888 (389.1967, 6939.38)(390.1982, 1521.28) FindByMolecularFeature C22 H28 O6 1
Surinamensin -5.953 Surinamensin [ C22 H28 O6, overall=73.37, db=73.37, CAS ID=68143-82-8, KEGG ID=C10888, METLIN ID=68658 ] 68143-82-8 Surinamensin -5.953 - 388.1906 5.953 73.37 C10888 (387.1833, 5027.41)(388.1869, 1162.7) FindByMolecularFeature C22 H28 O6 1
Suxibuzone Suxibuzone [ C24 H26 N2 O6, overall=75.32, db=75.32, CAS ID=27470-51-5, METLIN ID=43488 ] 27470-51-5 Suxibuzone + 455.2059 4.956 75.32 (456.2132, 6302.37)(457.2177, 2001.87) FindByMolecularFeature C24 H26 N2 O6 1
Tacrolimus metabolite M-IV Tacrolimus metabolite M-IV [ C44 H69 N O13, overall=46.34, db=46.34, CAS ID=152432-60-5, METLIN ID=2641 ] 152432-60-5 Tacrolimus metabolite M-IV - 409.7384 0.888 46.34 (818.4707, 4315.48)(408.7304, 1831.01) FindByMolecularFeature C44 H69 N O13 1
Tacrolimus metabolite M-VI Tacrolimus metabolite M-VI [ C42 H65 N O12, overall=64.08, db=64.08, CAS ID=135293-99-1, METLIN ID=2644 ] 135293-99-1 Tacrolimus metabolite M-VI + 775.4504 9.02 64.08 (776.4577, 3047.2)(777.4589, 1380.33) FindByMolecularFeature C42 H65 N O12 1
Tagitinin F Tagitinin F [ C19 H24 O6, overall=53.06, db=53.06, CAS ID=59979-57-6, KEGG ID=C09554, METLIN ID=67799 ] 59979-57-6 Tagitinin F - 348.1549 5.805 53.06 C09554 (347.1476, 3765.0)(348.1517, 1272.0) FindByMolecularFeature C19 H24 O6 1
Tamoxifen +5.448 Tamoxifen [ C26 H29 N O, overall=47.38, db=47.38, CAS ID=10540-29-1, KEGG ID=C07108, METLIN ID=593 ] 10540-29-1 Tamoxifen +5.448 + 354.1978 5.448 47.38 C07108 (372.2319, 4067.04)(726.4282, 2088.21) FindByMolecularFeature C26 H29 N O 1
Tamoxifen +6.256 Tamoxifen [ C26 H29 N O, overall=78.76, db=78.76, CAS ID=10540-29-1, KEGG ID=C07108, METLIN ID=593 ] 10540-29-1 Tamoxifen +6.256 + 393.2088 6.256 78.76 C07108 (394.2161, 18101.68)(395.2197, 4745.83)(396.2163, 1560.78) FindByMolecularFeature C26 H29 N O 1
Taurine -0.914 Taurine [ C2 H7 N O3 S, overall=95.63, db=95.63, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ] 107-35-7 Taurine -0.914 - 125.0149 0.914 95.63 C00245 (124.0076, 71939.4)(125.006, 2575.01)(126.0044, 2591.62) FindByMolecularFeature C2 H7 N O3 S 1 HMDB00251
Taurocholic acid 3-sulfate Taurocholic acid 3-sulfate [ C26 H45 N O10 S2, overall=54.39, db=54.39, Lipid ID=LMST05020031, METLIN ID=57982 ] Taurocholic acid 3-sulfate - 641.2519 3.47 54.39 (640.2447, 2745.37)(641.2483, 1289.99) FindByMolecularFeature C26 H45 N O10 S2 1 LMST05020031
Taurodeoxycholic acid Taurodeoxycholic acid [ C26 H45 N O6 S, overall=64.40, db=64.40, Lipid ID=LMST05040013, METLIN ID=57998 ] Taurodeoxycholic acid - 499.295 7.099 64.4 (498.2877, 4406.12)(499.2922, 1323.99) FindByMolecularFeature C26 H45 N O6 S 1 LMST05040013
Tauroursocholic acid +7.184 Tauroursocholic acid [ C26 H45 N O7 S, overall=62.24, db=62.24, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +7.184 + 515.2915 7.184 62.24 (516.2995, 1594.72)(533.3252, 8279.3)(534.3267, 3088.17) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014
Tauroursocholic acid -5.394 Tauroursocholic acid [ C26 H45 N O7 S, overall=60.52, db=60.52, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -5.394 - 515.2903 5.394 60.52 (514.283, 3132.53)(515.286, 1192.34) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014
Tauroursocholic acid -6.16 Tauroursocholic acid [ C26 H45 N O7 S, overall=90.54, db=90.54, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -6.16 - 515.2898 6.16 90.54 (514.2825, 10557.38)(515.2851, 2983.96)(516.2857, 1124.38) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014
Tauroursocholic acid -7.102 Tauroursocholic acid [ C26 H45 N O7 S, overall=90.54, db=90.54, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -7.102 - 515.2905 7.102 90.54 (514.2833, 6775.52)(515.2874, 2474.26)(516.2852, 929.27) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014
Tauroursocholic acid -7.761 Tauroursocholic acid [ C26 H45 N O7 S, overall=48.94, db=48.94, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -7.761 - 515.2886 7.761 48.94 (514.2813, 1782.52)(515.2891, 744.73) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014
Tauroursodeoxycholic acid Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=55.70, db=55.70, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ] 14605-22-2 Tauroursodeoxycholic acid - 499.2945 6.681 55.7 C16868 (498.2872, 3692.7)(499.29, 1323.49) FindByMolecularFeature C26 H45 N O6 S 1 LMST05040015
Tauroursodeoxycholic acid -9.234 Tauroursodeoxycholic acid [ C26 H45 N O6 S, overall=52.31, db=52.31, Lipid ID=LMST05040015, CAS ID=14605-22-2, KEGG ID=C16868, METLIN ID=205 ] 14605-22-2 Tauroursodeoxycholic acid -9.234 - 499.2942 9.234 52.31 C16868 (498.287, 2066.58)(499.2922, 904.28) FindByMolecularFeature C26 H45 N O6 S 1 LMST05040015
Taxine A Taxine A [ C35 H47 N O10, overall=51.51, db=51.51, CAS ID=1361-49-5, KEGG ID=C10619, METLIN ID=68434 ] 1361-49-5 Taxine A + 641.3246 9.259 51.51 C10619 (642.3318, 5236.77)(643.3339, 1754.12) FindByMolecularFeature C35 H47 N O10 1
Tazarotene Tazarotene [ C21 H21 N O2 S, overall=63.43, db=63.43, CAS ID=118292-40-3, KEGG ID=C12531, METLIN ID=69452 ] 118292-40-3 Tazarotene - 397.133 3.541 63.43 C12531 (396.1257, 4564.96)(397.1283, 1068.41) FindByMolecularFeature C21 H21 N O2 S 1
Tazarotene -5.234 Tazarotene [ C21 H21 N O2 S, overall=71.55, db=71.55, CAS ID=118292-40-3, KEGG ID=C12531, METLIN ID=69452 ] 118292-40-3 Tazarotene -5.234 - 397.1356 5.234 71.55 C12531 (396.1283, 3771.39)(397.1311, 942.61) FindByMolecularFeature C21 H21 N O2 S 1
Tebuconazole Tebuconazole [ C16 H22 Cl N3 O, overall=50.59, db=50.59, CAS ID=107534-96-3, KEGG ID=C18489, METLIN ID=72295 ] 107534-96-3 Tebuconazole + 307.1454 5.553 50.59 C18489 (308.1535, 9639.16)(309.1579, 3380.64)(615.2963, 3232.84)(616.2974, 1087.54) FindByMolecularFeature C16 H22 Cl N3 O 1
Tebutam Tebutam [ C15 H23 N O, overall=61.02, db=61.02, CAS ID=35256-85-0, KEGG ID=C18896, METLIN ID=72657 ] 35256-85-0 Tebutam + 255.1593 5.716 61.02 C18896 (256.1666, 5218.85)(257.1723, 1539.39) FindByMolecularFeature C15 H23 N O 1
Tebuthiuron Tebuthiuron [ C9 H16 N4 O S, overall=40.66, db=40.66, CAS ID=34014-18-1, KEGG ID=C18436, METLIN ID=44583 ] 34014-18-1 Tebuthiuron + 228.1029 3.59 40.66 C18436 (251.0924, 2947.27)(246.1361, 1672.75) FindByMolecularFeature C9 H16 N4 O S 1
Tebuthiuron +4.457 Tebuthiuron [ C9 H16 N4 O S, overall=29.06, db=29.06, CAS ID=34014-18-1, KEGG ID=C18436, METLIN ID=44583 ] 34014-18-1 Tebuthiuron +4.457 + 228.1014 4.457 29.06 C18436 (251.0914, 1833.36)(246.1338, 1255.24) FindByMolecularFeature C9 H16 N4 O S 1
Tecostanine Tecostanine [ C11 H21 N O, overall=85.65, db=85.65, CAS ID=708-18-9, KEGG ID=C09989, METLIN ID=68068 ] 708-18-9 Tecostanine + 200.1895 5.322 85.65 C09989 (201.1967, 58176.29)(202.2001, 7267.77) FindByMolecularFeature C11 H21 N O 1
Teleocidin B-1 -14.101 Teleocidin B-1 [ C28 H41 N3 O2, overall=58.31, db=58.31, CAS ID=95044-71-6, KEGG ID=C05150, METLIN ID=66297 ] 95044-71-6 Teleocidin B-1 -14.101 - 451.3206 14.101 58.31 C05150 (450.3133, 2424.38)(451.312, 1069.79) FindByMolecularFeature C28 H41 N3 O2 1
Temoporfin Temoporfin [ C44 H32 N4 O4, overall=41.88, db=41.88, CAS ID=122341-38-2, KEGG ID=C11730, METLIN ID=69182 ] 122341-38-2 Temoporfin + 702.2193 1.623 41.88 C11730 (703.2265, 3866.81)(704.231, 1317.62) FindByMolecularFeature C44 H32 N4 O4 1
Tenovin-1 Tenovin-1 [ C20 H23 N3 O2 S, overall=58.82, db=58.82, CAS ID=380315-80-0, METLIN ID=45455 ] 380315-80-0 Tenovin-1 + 391.1306 4.286 58.82 (392.1379, 8648.76)(393.143, 1597.68) FindByMolecularFeature C20 H23 N3 O2 S 1
Tenovin-6 +5.075 Tenovin-6 [ C25 H34 N4 O2 S, overall=68.31, db=68.31, CAS ID=1011557-82-6, METLIN ID=45456 ] 1011557-82-6 Tenovin-6 +5.075 + 454.2411 5.075 68.31 (455.2471, 1344.51)(472.275, 13667.31)(473.2788, 3311.86) FindByMolecularFeature C25 H34 N4 O2 S 1
Tephcalostan Tephcalostan [ C21 H14 O6, overall=52.15, db=52.15, Lipid ID=LMPK12090001, METLIN ID=48315 ] Tephcalostan - 362.0806 1.232 52.15 (361.0733, 2772.17)(362.0791, 945.73) FindByMolecularFeature C21 H14 O6 1 LMPK12090001
Tephrowatsin A Tephrowatsin A [ C22 H26 O4, overall=81.76, db=81.76, Lipid ID=LMPK12020160, KEGG ID=C09970, METLIN ID=47376 ] Tephrowatsin A + 376.1644 5.1 81.76 C09970 (377.1716, 7758.72)(378.1763, 1845.44) FindByMolecularFeature C22 H26 O4 1 LMPK12020160
Tephrowatsin A +1.397 Tephrowatsin A [ C22 H26 O4, overall=43.91, db=43.91, Lipid ID=LMPK12020160, KEGG ID=C09970, METLIN ID=47376 ] Tephrowatsin A +1.397 + 354.1812 1.397 43.91 C09970 (377.1676, 1984.53)(372.2158, 3526.22) FindByMolecularFeature C22 H26 O4 1 LMPK12020160
Tephrowatsin A +4.827 Tephrowatsin A [ C22 H26 O4, overall=56.89, db=56.89, Lipid ID=LMPK12020160, KEGG ID=C09970, METLIN ID=47376 ] Tephrowatsin A +4.827 + 376.1656 4.827 56.89 C09970 (377.1728, 3234.22)(378.1775, 1493.46) FindByMolecularFeature C22 H26 O4 1 LMPK12020160
Tephrowatsin B Tephrowatsin B [ C22 H24 O3, overall=67.48, db=67.48, Lipid ID=LMPK12020283, METLIN ID=47499 ] Tephrowatsin B - 382.1802 7.219 67.48 (381.1729, 5390.16)(382.175, 1817.42)(383.1729, 785.34) FindByMolecularFeature C22 H24 O3 1 LMPK12020283
Tephrowatsin B +5.928 Tephrowatsin B [ C22 H24 O3, overall=19.95, db=19.95, Lipid ID=LMPK12020283, METLIN ID=47499 ] Tephrowatsin B +5.928 + 336.1696 5.928 19.95 (359.1615, 1382.67)(337.1762, 4812.73) FindByMolecularFeature C22 H24 O3 1 LMPK12020283
Terbacil +1.39 Terbacil [ C9 H13 Cl N2 O2, overall=42.52, db=42.52, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil +1.39 + 216.0661 1.39 42.52 C10963 (217.0744, 2702.47)(234.0993, 3974.88) FindByMolecularFeature C9 H13 Cl N2 O2 1
Terbacil -1.097 Terbacil [ C9 H13 Cl N2 O2, overall=18.98, db=18.98, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil -1.097 - 216.0641 1.097 18.98 C10963 (215.0562, 3046.51)(275.0794, 1524.66) FindByMolecularFeature C9 H13 Cl N2 O2 1
Terbacil -3.419 Terbacil [ C9 H13 Cl N2 O2, overall=27.50, db=27.50, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil -3.419 - 216.0641 3.419 27.5 C10963 (215.0569, 3442.34)(275.0779, 1401.91) FindByMolecularFeature C9 H13 Cl N2 O2 1
Terbucarb Terbucarb [ C17 H27 N O2, overall=97.62, db=97.62, CAS ID=1918-11-2, KEGG ID=C19129, METLIN ID=72871 ] 11/2/1918 Terbucarb + 277.2048 6.618 97.62 C19129 (278.2121, 8715250.0)(279.2146, 1551496.0)(280.2182, 175537.88)(281.2205, 14691.12)(282.2191, 402.73) FindByMolecularFeature C17 H27 N O2 1
Terbutaline-1-glucuronide Terbutaline-1-glucuronide [ C18 H27 N O9, overall=73.84, db=73.84, CAS ID=, METLIN ID=2764 ] Terbutaline-1-glucuronide + 418.1957 3.44 73.84 (419.2029, 12413.56)(420.2052, 3432.87) FindByMolecularFeature C18 H27 N O9 1
Terbutaline-1-glucuronide +1.633 Terbutaline-1-glucuronide [ C18 H27 N O9, overall=42.67, db=42.67, CAS ID=, METLIN ID=2764 ] Terbutaline-1-glucuronide +1.633 + 401.1669 1.633 42.67 (402.1739, 2498.23)(419.201, 2682.26) FindByMolecularFeature C18 H27 N O9 1
Testosterone phenylpropionate Testosterone phenylpropionate [ C28 H36 O3, overall=94.00, db=94.00, CAS ID=1255-49-8, KEGG ID=C14667, METLIN ID=70245 ] 1255-49-8 Testosterone phenylpropionate + 442.247 5.951 94 C14667 (443.2542, 82220.47)(444.2577, 24120.92)(445.2601, 5089.42) FindByMolecularFeature C28 H36 O3 1
Testosterone phenylpropionate +7.142 Testosterone phenylpropionate [ C28 H36 O3, overall=75.16, db=75.16, CAS ID=1255-49-8, KEGG ID=C14667, METLIN ID=70245 ] 1255-49-8 Testosterone phenylpropionate +7.142 + 442.2467 7.142 75.16 C14667 (443.254, 8604.45)(444.2576, 2603.35) FindByMolecularFeature C28 H36 O3 1
Testosterone sulfate Testosterone sulfate [ C19 H28 O5 S, overall=41.77, db=41.77, Lipid ID=LMST05020032, CAS ID=651-45-6, KEGG ID=C00535, METLIN ID=3558, HMP ID=HMDB02833 ] 651-45-6 Testosterone sulfate + 368.1664 3.417 41.77 C00535 (369.1756, 1659.01)(386.1981, 2578.64) FindByMolecularFeature C19 H28 O5 S 1 HMDB02833 LMST05020032
Tetrac Tetrac [ C14 H8 I4 O4, overall=63.62, db=63.62, CAS ID=67-30-1, METLIN ID=43907 ] 67-30-1 Tetrac + 769.641 13.745 63.62 (770.6483, 5485.25)(771.6534, 1576.63) FindByMolecularFeature C14 H8 I4 O4 1
tetradeca-13-en-2,4-diyn-1-ol tetradeca-13-en-2,4-diyn-1-ol [ C14 H20 O, overall=44.37, db=44.37, Lipid ID=LMFA05000016, METLIN ID=75243 ] tetradeca-13-en-2,4-diyn-1-ol + 204.1502 1.405 44.37 (227.1398, 9505.55)(205.155, 1800.38) FindByMolecularFeature C14 H20 O 1 LMFA05000016
Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid [ C14 H28 O3, overall=79.09, db=79.09, Lipid ID=LMFA01050325, METLIN ID=74685 ] Tetradecanoic acid, 11-hydroxy-, (S)-; Convolvulinolic acid - 244.2036 10.58 79.09 (243.1963, 4084.25)(244.2, 866.9) FindByMolecularFeature C14 H28 O3 1 LMFA01050325
Tetradecyl sulfate +10.095 Tetradecyl sulfate [ C14 H30 O4 S, overall=36.31, db=36.31, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ] 139-88-8 Tetradecyl sulfate +10.095 + 294.187 10.095 36.31 D06882 (317.1776, 2027.69)(312.2189, 1691.87) FindByMolecularFeature C14 H30 O4 S 1
Tetradecylamine +10.24 Tetradecylamine [ C14 H31 N, overall=75.58, db=75.58, CAS ID=2016-42-4, METLIN ID=3313 ] 2016-42-4 Tetradecylamine +10.24 + 213.2458 10.24 75.58 (214.2531, 5296.97)(215.2577, 1165.54) FindByMolecularFeature C14 H31 N 1
Tetradecylamine +9.153 Tetradecylamine [ C14 H31 N, overall=78.23, db=78.23, CAS ID=2016-42-4, METLIN ID=3313 ] 2016-42-4 Tetradecylamine +9.153 + 213.2468 9.153 78.23 (214.254, 6743.23)(215.2571, 1349.83) FindByMolecularFeature C14 H31 N 1
Tetradifon Tetradifon [ C12 H6 Cl4 O2 S, overall=22.35, db=22.35, CAS ID=116-29-0, KEGG ID=C18451, METLIN ID=72257 ] 116-29-0 Tetradifon + 331.9048 0.881 22.35 C18451 (354.895, 18231.1)(686.7935, 7179.71) FindByMolecularFeature C12 H6 Cl4 O2 S 1
Tetrahomomethionine +0.984 Tetrahomomethionine [ C9 H19 N O2 S, overall=40.92, db=40.92, CAS ID=, KEGG ID=C17225, METLIN ID=64504 ] Tetrahomomethionine +0.984 + 223.1227 0.984 40.92 C17225 (206.1197, 11503.55)(224.1276, 2044.54) FindByMolecularFeature C9 H19 N O2 S 1
Tetrahydrocortisone-3,21-diacetate Tetrahydrocortisone-3,21-diacetate [ C25 H36 O7, overall=66.21, db=66.21, CAS ID=, METLIN ID=44530 ] Tetrahydrocortisone-3,21-diacetate + 465.2727 5.689 66.21 (466.28, 5347.35)(467.2867, 1830.85) FindByMolecularFeature C25 H36 O7 1
Tetrahydrogeranylgeranyl diphosphate Tetrahydrogeranylgeranyl diphosphate [ C20 H40 O7 P2, overall=44.46, db=44.46, KEGG ID=C17440, METLIN ID=71691 ] Tetrahydrogeranylgeranyl diphosphate + 471.2484 6.281 44.46 C17440 (472.2557, 4059.51)(473.2586, 1604.21) FindByMolecularFeature C20 H40 O7 P2 1
Tetrahydroneopterin Tetrahydroneopterin [ C9 H15 N5 O4, overall=57.96, db=57.96, CAS ID=25976-00-5, METLIN ID=5890, HMP ID=HMDB00942 ] 25976-00-5 Tetrahydroneopterin - 280.114 3.258 57.96 (559.2223, 1732.0)(560.2248, 894.51)(279.1043, 585.56) FindByMolecularFeature C9 H15 N5 O4 1 HMDB00942
Tetrahydropteridine +1.115 Tetrahydropteridine [ C6 H8 N4, overall=46.55, db=46.55, CAS ID=10593-78-9, KEGG ID=C05650, METLIN ID=6086, HMP ID=HMDB01216 ] 10593-78-9 Tetrahydropteridine +1.115 + 136.0744 1.115 46.55 C05650 (159.0637, 3626.0)(154.1075, 1261.38) FindByMolecularFeature C6 H8 N4 1 HMDB01216
Tetranor Iloprost Tetranor Iloprost [ C18 H26 O4, overall=82.12, db=82.12, CAS ID=93220-69-0, METLIN ID=780 ] 93220-69-0 Tetranor Iloprost - 306.1825 9.526 82.12 (305.1752, 4382.28)(306.1782, 970.66) FindByMolecularFeature C18 H26 O4 1
Tetranor Iloprost +1.073 Tetranor Iloprost [ C18 H26 O4, overall=74.62, db=74.62, CAS ID=93220-69-0, METLIN ID=780 ] 93220-69-0 Tetranor Iloprost +1.073 + 328.1646 1.073 74.62 (329.1718, 10604.92)(330.1737, 2668.99) FindByMolecularFeature C18 H26 O4 1
Tetranor-PGF1alpha +3.062 Tetranor-PGF1alpha [ C16 H28 O5, overall=59.60, db=59.60, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha +3.062 + 322.1752 3.062 59.6 (323.1825, 8793.6)(324.1872, 3212.7) FindByMolecularFeature C16 H28 O5 1 LMFA03010213
Tetranor-PGF1alpha +8.338 Tetranor-PGF1alpha [ C16 H28 O5, overall=62.13, db=62.13, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha +8.338 + 322.1756 8.338 62.13 (323.1829, 3914.54)(324.1892, 1100.57) FindByMolecularFeature C16 H28 O5 1 LMFA03010213
Tetrasul Tetrasul [ C12 H6 Cl4 S, overall=58.43, db=58.43, CAS ID=2227-13-6, KEGG ID=C19032, METLIN ID=72783 ] 2227-13-6 Tetrasul - 321.8948 0.831 58.43 C19032 (320.8875, 3364.06)(321.8943, 512.49)(322.8862, 885.25) FindByMolecularFeature C12 H6 Cl4 S 1
Tfa-VAL-TYR-VAL-OH Tfa-VAL-TYR-VAL-OH [ C21 H28 F3 N3 O6, overall=72.87, db=72.87, CAS ID=64577-63-5, METLIN ID=44312 ] 64577-63-5 Tfa-VAL-TYR-VAL-OH + 497.1726 1.066 72.87 (498.1799, 7928.72)(499.1849, 1904.7) FindByMolecularFeature C21 H28 F3 N3 O6 1
TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +13.45 TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] [ C55 H100 O6, overall=61.46, db=61.46, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ] TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +13.45 + 873.7778 13.45 61.46 (874.7851, 3061.09)(875.7891, 1855.59) FindByMolecularFeature C55 H100 O6 1 LMGL03010135
TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +14.11 TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] [ C55 H100 O6, overall=35.34, db=35.34, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ] TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] +14.11 + 856.7492 14.11 35.34 (879.7375, 1585.92)(874.7843, 1398.34) FindByMolecularFeature C55 H100 O6 1 LMGL03010135
TG(16:1(9Z)/17:0/17:1(9Z))[iso6] TG(16:1(9Z)/17:0/17:1(9Z))[iso6] [ C53 H98 O6, overall=53.41, db=53.41, Lipid ID=LMGL03010033, CAS ID=, METLIN ID=4732 ] TG(16:1(9Z)/17:0/17:1(9Z))[iso6] + 847.7602 13.743 53.41 (848.7675, 2078.48)(849.7708, 1452.87) FindByMolecularFeature C53 H98 O6 1 LMGL03010033
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=67.83, db=67.83, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ] TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 + 871.7619 14.105 67.83 (872.7691, 1955.47)(873.7705, 1584.58)(874.7787, 1299.23) FindByMolecularFeature C55 H98 O6 1 LMGL03010142
TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 :1 TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] [ C55 H98 O6, overall=40.94, db=40.94, Lipid ID=LMGL03010142, CAS ID=, METLIN ID=4839 ] TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6] +14.105 :1 + 854.7382 14.105 40.94 (877.7282, 1913.84)(872.7709, 1741.57)(873.7735, 1230.73)(874.7839, 1802.59) FindByMolecularFeature C55 H98 O6 1 LMGL03010142
TG(17:0/17:1(10Z)/17:0) (d5) TG(17:0/17:1(10Z)/17:0) (d5) [ C54 H97 D5 O6, overall=59.59, db=59.59, Lipid ID=LMGL03010012, METLIN ID=36804 ] TG(17:0/17:1(10Z)/17:0) (d5) + 873.7799 14.116 59.59 (874.7871, 2752.95)(875.7905, 1854.65) FindByMolecularFeature C54 H97 D5 O6 1 LMGL03010012
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=62.32, db=62.32, METLIN ID=61755, HMP ID=HMDB10449 ] TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] + 828.7195 13.445 62.32 (851.706, 1648.61)(846.7545, 2873.63)(847.7576, 1640.08)(848.7683, 1537.83) FindByMolecularFeature C53 H96 O6 1 HMDB10449
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +13.736 TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] [ C53 H96 O6, overall=67.44, db=67.44, METLIN ID=61755, HMP ID=HMDB10449 ] TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +13.736 + 845.7475 13.736 67.44 (846.7547, 2858.27)(847.7575, 1773.47)(848.7661, 1399.57) FindByMolecularFeature C53 H96 O6 1 HMDB10449
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +14.107 TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] [ C53 H96 O6, overall=56.23, db=56.23, METLIN ID=61755, HMP ID=HMDB10449 ] TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] +14.107 + 845.7445 14.107 56.23 (846.7518, 2105.72)(847.7566, 1301.92) FindByMolecularFeature C53 H96 O6 1 HMDB10449
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] [ C57 H94 O6, overall=53.14, db=53.14, METLIN ID=61805, HMP ID=HMDB10518 ] TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] - 874.7104 13.431 53.14 (873.7024, 600.98)(919.7088, 2153.28)(920.711, 935.93)(921.7119, 878.74) FindByMolecularFeature C57 H94 O6 1 HMDB10518
THA +8.268 THA [ C24 H36 O2, overall=81.70, db=81.70, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +8.268 + 356.2714 8.268 81.7 (357.2786, 6908.56)(358.283, 1948.3) FindByMolecularFeature C24 H36 O2 1 LMFA01030822
THA +9.251 THA [ C24 H36 O2, overall=83.62, db=83.62, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +9.251 + 356.2716 9.251 83.62 (357.2789, 16036.91)(358.2825, 4317.46) FindByMolecularFeature C24 H36 O2 1 LMFA01030822
THA +9.34 THA [ C24 H36 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +9.34 + 374.2823 9.34 47.62 (357.2788, 2928.43)(375.2899, 1692.57) FindByMolecularFeature C24 H36 O2 1 LMFA01030822
THA +9.723 THA [ C24 H36 O2, overall=99.52, db=99.52, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +9.723 + 356.2715 9.723 99.52 (357.2788, 39030.55)(358.2823, 10682.19)(359.2853, 1907.07) FindByMolecularFeature C24 H36 O2 1 LMFA01030822
Thalicsessine Thalicsessine [ C22 H27 N O4, overall=54.63, db=54.63, CAS ID=113807-86-6, KEGG ID=C08714, METLIN ID=67148 ] 113807-86-6 Thalicsessine - 429.2169 6.751 54.63 C08714 (428.2096, 1981.58)(429.2099, 898.82) FindByMolecularFeature C22 H27 N O4 1
Thalmine Thalmine [ C37 H40 N2 O6, overall=47.74, db=47.74, CAS ID=7682-65-7, KEGG ID=C09659, METLIN ID=67867 ] 7682-65-7 Thalmine + 625.3165 6.74 47.74 C09659 (626.3238, 3171.86)(627.3332, 1394.72) FindByMolecularFeature C37 H40 N2 O6 1
Thalsimine -9.013 Thalsimine [ C38 H40 N2 O7, overall=21.06, db=21.06, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine -9.013 - 636.2881 9.013 21.06 C09661 (635.2813, 2383.21)(681.2859, 1766.16) FindByMolecularFeature C38 H40 N2 O7 1
Thalsimine -9.071 Thalsimine [ C38 H40 N2 O7, overall=47.93, db=47.93, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine -9.071 - 636.2881 9.071 47.93 C09661 (635.2808, 4439.68)(636.2836, 1972.85)(681.2865, 3982.54)(682.2887, 1737.64) FindByMolecularFeature C38 H40 N2 O7 1
Theaflavanin Theaflavanin [ C20 H16 O8, overall=76.87, db=76.87, CAS ID=4670-05-7, METLIN ID=44212 ] 5/7/4670 Theaflavanin - 384.0869 5.071 76.87 (383.0796, 8441.44)(384.0839, 1914.51)(385.0825, 774.09) FindByMolecularFeature C20 H16 O8 1
Theophylline +1.003 Theophylline [ C7 H8 N4 O2, overall=46.07, db=46.07, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ] 58-55-9 Theophylline +1.003 + 180.0632 1.003 46.07 C07130 (203.0534, 17065.09)(198.095, 11952.53) FindByMolecularFeature C7 H8 N4 O2 1 HMDB01889
Theophylline +3.114 Theophylline [ C7 H8 N4 O2, overall=46.31, db=46.31, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ] 58-55-9 Theophylline +3.114 + 158.0831 3.114 46.31 C07130 (181.0715, 3508.61)(339.1587, 1369.08) FindByMolecularFeature C7 H8 N4 O2 1 HMDB01889
Thiacetazone -0.868 Thiacetazone [ C10 H12 N4 O S, overall=72.59, db=72.59, CAS ID=104-06-3, METLIN ID=2827 ] 104-06-3 Thiacetazone -0.868 - 282.0797 0.868 72.59 (281.0725, 6739.0)(282.0751, 904.3) FindByMolecularFeature C10 H12 N4 O S 1
Thiamethoxam Thiamethoxam [ C8 H10 Cl N5 O3 S, overall=54.78, db=54.78, CAS ID=153719-23-4, KEGG ID=C18513, METLIN ID=72319 ] 153719-23-4 Thiamethoxam - 291.0198 5.495 54.78 C18513 (290.0126, 6087.22)(291.0161, 1116.55) FindByMolecularFeature C8 H10 Cl N5 O3 S 1
Thiamine disulfide Thiamine disulfide [ C24 H34 N8 O4 S2, overall=45.61, db=45.61, KEGG ID=C18377, METLIN ID=72189 ] Thiamine disulfide + 579.2379 1.4 45.61 C18377 (580.2452, 5582.18)(581.2463, 1716.73) FindByMolecularFeature C24 H34 N8 O4 S2 1
Thiamine disulfide -1.614 Thiamine disulfide [ C24 H34 N8 O4 S2, overall=59.28, db=59.28, KEGG ID=C18377, METLIN ID=72189 ] Thiamine disulfide -1.614 - 562.2102 1.614 59.28 C18377 (561.2038, 2519.13)(562.2057, 838.95)(563.2065, 844.15)(607.2073, 2437.62) FindByMolecularFeature C24 H34 N8 O4 S2 1
Thiamylal Thiamylal [ C12 H18 N2 O2 S, overall=86.40, db=86.40, CAS ID=77-27-0, KEGG ID=C07846, METLIN ID=66752 ] 77-27-0 Thiamylal + 271.136 3.985 86.4 C07846 (272.1433, 12131.76)(273.1457, 1806.2)(274.1383, 1410.13) FindByMolecularFeature C12 H18 N2 O2 S 1
Thiarubrine B Thiarubrine B [ C13 H8 S2, overall=80.23, db=80.23, CAS ID=71539-72-5, KEGG ID=C08462, METLIN ID=66995 ] 71539-72-5 Thiarubrine B - 288.0299 4.673 80.23 C08462 (287.0226, 13430.68)(288.0257, 2035.12)(289.0196, 912.06) FindByMolecularFeature C13 H8 S2 1
Thifluzamide Thifluzamide [ C13 H6 Br2 F6 N2 O2 S, overall=32.84, db=32.84, CAS ID=130000-40-7, KEGG ID=C18505, METLIN ID=72311 ] 130000-40-7 Thifluzamide + 525.8392 0.882 32.84 C18505 (548.8283, 9425.4)(526.8471, 2086.34) FindByMolecularFeature C13 H6 Br2 F6 N2 O2 S 1
Thiobenzamide Thiobenzamide [ C7 H7 N S, overall=76.85, db=76.85, CAS ID=2227-79-4, KEGG ID=C16281, METLIN ID=71171 ] 2227-79-4 Thiobenzamide - 197.0508 5.18 76.85 C16281 (196.0436, 12894.53)(197.047, 1689.39) FindByMolecularFeature C7 H7 N S 1
Thiocarlide Thiocarlide [ C23 H32 N2 O2 S, overall=37.49, db=37.49, CAS ID=910-86-1, METLIN ID=64625 ] 910-86-1 Thiocarlide + 400.2216 6.98 37.49 (401.2278, 3248.0)(801.4547, 1558.08) FindByMolecularFeature C23 H32 N2 O2 S 1
Thiodiacetic acid sulfoxide Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=69.36, db=69.36, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide - 226.0144 0.958 69.36 C14873 (225.0071, 14395.26)(226.0082, 1374.77) FindByMolecularFeature C4 H6 O5 S 1
Thiodiacetic acid sulfoxide -1.037 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=98.18, db=98.18, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.037 - 165.9936 1.037 98.18 C14873 (164.9863, 22954.31)(165.9892, 1234.94)(166.9864, 1005.1) FindByMolecularFeature C4 H6 O5 S 1
Thiophanate Thiophanate [ C14 H18 N4 O4 S2, overall=58.27, db=58.27, CAS ID=23564-06-9, KEGG ID=C18918, METLIN ID=72679 ] 23564-06-9 Thiophanate + 387.1031 3.593 58.27 C18918 (388.1104, 3270.73)(389.1121, 1236.68) FindByMolecularFeature C14 H18 N4 O4 S2 1
Thioquinox Thioquinox [ C9 H4 N2 S3, overall=72.99, db=72.99, CAS ID=93-75-4, KEGG ID=C18946, METLIN ID=72706 ] 93-75-4 Thioquinox - 235.9533 3.942 72.99 C18946 (234.946, 6945.14)(235.9487, 763.71)(236.9438, 2107.63) FindByMolecularFeature C9 H4 N2 S3 1
Thr Ala Arg Thr Ala Arg [ C13 H26 N6 O5, overall=67.72, db=67.72, METLIN ID=21676 ] Thr Ala Arg + 363.223 5.56 67.72 (364.2303, 33620.29)(365.2329, 2216.67) FindByMolecularFeature C13 H26 N6 O5 1
Thr Ala Lys Thr Ala Lys [ C13 H26 N4 O5, overall=83.37, db=83.37, METLIN ID=16907 ] Thr Ala Lys + 318.1903 1.213 83.37 (319.1976, 9336.74)(320.1998, 1753.3) FindByMolecularFeature C13 H26 N4 O5 1
Thr Ala Thr +3.892 Thr Ala Thr [ C11 H21 N3 O6, overall=53.55, db=53.55, METLIN ID=23238 ] Thr Ala Thr +3.892 + 291.1451 3.892 53.55 (292.1523, 4151.36)(293.1503, 1157.89)(294.1407, 612.48) FindByMolecularFeature C11 H21 N3 O6 1
Thr Asn Asn Thr Asn Asn [ C12 H21 N5 O7, overall=48.07, db=48.07, METLIN ID=15954 ] Thr Asn Asn + 347.1465 3.105 48.07 (348.1537, 2715.02)(349.1529, 1381.97) FindByMolecularFeature C12 H21 N5 O7 1
Thr Asp Ile Thr Asp Ile [ C14 H25 N3 O7, overall=57.99, db=57.99, METLIN ID=20490 ] Thr Asp Ile - 347.1687 3.451 57.99 (346.1614, 3671.3)(347.1631, 1235.9) FindByMolecularFeature C14 H25 N3 O7 1
Thr Asp Pro Thr Asp Pro [ C13 H21 N3 O7, overall=41.14, db=41.14, METLIN ID=18364 ] Thr Asp Pro + 331.1402 1.627 41.14 (332.1467, 1948.88)(349.1762, 1562.04) FindByMolecularFeature C13 H21 N3 O7 1
Thr Gln Ala Thr Gln Ala [ C12 H22 N4 O6, overall=12.99, db=12.99, METLIN ID=20190 ] Thr Gln Ala + 318.1507 1.398 12.99 (341.1419, 2330.61)(319.1569, 3350.97) FindByMolecularFeature C12 H22 N4 O6 1
Thr Gln Val Thr Gln Val [ C14 H26 N4 O6, overall=62.38, db=62.38, METLIN ID=18128 ] Thr Gln Val + 346.1848 0.945 62.38 (347.1921, 4972.96)(348.1979, 1391.53) FindByMolecularFeature C14 H26 N4 O6 1
Thr Gly Ser Thr Gly Ser [ C9 H17 N3 O6, overall=54.50, db=54.50, METLIN ID=21596 ] Thr Gly Ser + 280.1363 3.239 54.5 (281.1435, 23573.55)(282.1471, 5310.38) FindByMolecularFeature C9 H17 N3 O6 1
Thr Ile Val Thr Ile Val [ C15 H29 N3 O5, overall=74.63, db=74.63, METLIN ID=17842 ] Thr Ile Val - 331.2091 3.855 74.63 (330.2019, 3627.51)(331.2059, 797.36) FindByMolecularFeature C15 H29 N3 O5 1
Thr Leu +0.946 Thr Leu [ C10 H20 N2 O4, overall=81.24, db=81.24, METLIN ID=24000 ] Thr Leu +0.946 + 232.1429 0.946 81.24 (233.1501, 20435.75)(234.1523, 3196.98) FindByMolecularFeature C10 H20 N2 O4 1
Thr Leu +3.004 Thr Leu [ C10 H20 N2 O4, overall=49.52, db=49.52, METLIN ID=24000 ] Thr Leu +3.004 + 254.1273 3.004 49.52 (255.1346, 3708.5)(256.1281, 1472.32) FindByMolecularFeature C10 H20 N2 O4 1
Thr Leu +8.685 Thr Leu [ C10 H20 N2 O4, overall=66.10, db=66.10, METLIN ID=24000 ] Thr Leu +8.685 + 249.1712 8.685 66.1 (250.1785, 5582.96)(251.173, 953.63) FindByMolecularFeature C10 H20 N2 O4 1
Thr Leu -2.252 Thr Leu [ C10 H20 N2 O4, overall=84.08, db=84.08, METLIN ID=24000 ] Thr Leu -2.252 - 232.1421 2.252 84.08 (231.1348, 5336.63)(232.137, 747.24) FindByMolecularFeature C10 H20 N2 O4 1
Thr Leu -3.79 Thr Leu [ C10 H20 N2 O4, overall=85.73, db=85.73, METLIN ID=24000 ] Thr Leu -3.79 - 232.1419 3.79 85.73 (231.1347, 25736.42)(232.138, 2567.2) FindByMolecularFeature C10 H20 N2 O4 1
Thr Lys Thr Lys [ C10 H21 N3 O4, overall=49.91, db=49.91, METLIN ID=23989 ] Thr Lys + 269.1383 1.396 49.91 (270.1456, 11773.87)(271.1383, 5719.68) FindByMolecularFeature C10 H21 N3 O4 1
Thr Lys Lys Thr Lys Lys [ C16 H33 N5 O5, overall=50.47, db=50.47, METLIN ID=20576 ] Thr Lys Lys + 375.2517 6.403 50.47 (376.259, 5930.96)(377.2613, 1621.36) FindByMolecularFeature C16 H33 N5 O5 1
Thr Phe Phe +5.118 Thr Phe Phe [ C22 H27 N3 O5, overall=72.52, db=72.52, METLIN ID=23264 ] Thr Phe Phe +5.118 + 413.195 5.118 72.52 (414.2022, 7635.37)(415.2072, 2432.79) FindByMolecularFeature C22 H27 N3 O5 1
Thr Phe Phe +5.163 Thr Phe Phe [ C22 H27 N3 O5, overall=80.18, db=80.18, METLIN ID=23264 ] Thr Phe Phe +5.163 + 413.1947 5.163 80.18 (414.202, 9872.72)(415.2048, 2799.02) FindByMolecularFeature C22 H27 N3 O5 1
Thr Phe Phe +5.3 Thr Phe Phe [ C22 H27 N3 O5, overall=62.17, db=62.17, METLIN ID=23264 ] Thr Phe Phe +5.3 + 413.1946 5.3 62.17 (414.2018, 6558.49)(415.2071, 2560.04) FindByMolecularFeature C22 H27 N3 O5 1
Thr Phe Phe +5.417 Thr Phe Phe [ C22 H27 N3 O5, overall=69.92, db=69.92, METLIN ID=23264 ] Thr Phe Phe +5.417 + 413.196 5.417 69.92 (414.2033, 5271.82)(415.2069, 1775.33) FindByMolecularFeature C22 H27 N3 O5 1
Thr Pro Asp Thr Pro Asp [ C13 H21 N3 O7, overall=50.05, db=50.05, METLIN ID=18729 ] Thr Pro Asp - 331.1408 3.538 50.05 (330.1335, 3653.08)(331.1287, 1187.24) FindByMolecularFeature C13 H21 N3 O7 1
Thr Pro Pro Thr Pro Pro [ C14 H23 N3 O5, overall=62.26, db=62.26, METLIN ID=22024 ] Thr Pro Pro + 313.1648 3.04 62.26 (314.175, 1844.46)(331.1981, 6522.47)(332.1975, 1781.39) FindByMolecularFeature C14 H23 N3 O5 1
Thr Pro Pro +3.607 Thr Pro Pro [ C14 H23 N3 O5, overall=47.61, db=47.61, METLIN ID=22024 ] Thr Pro Pro +3.607 + 313.1637 3.607 47.61 (336.1528, 1461.33)(314.1711, 3400.37) FindByMolecularFeature C14 H23 N3 O5 1
Thr Thr Gly Thr Thr Gly [ C10 H19 N3 O6, overall=36.80, db=36.80, METLIN ID=23360 ] Thr Thr Gly + 277.1289 1.395 36.8 (260.1259, 9475.94)(300.119, 3135.8)(278.1355, 2901.18)(295.1612, 2734.92) FindByMolecularFeature C10 H19 N3 O6 1
Thr Thr Lys Thr Thr Lys [ C14 H28 N4 O6, overall=33.54, db=33.54, METLIN ID=23026 ] Thr Thr Lys + 348.2044 7.217 33.54 (371.1964, 2130.8)(349.2105, 3281.69) FindByMolecularFeature C14 H28 N4 O6 1
Thr Thr Lys +4.384 Thr Thr Lys [ C14 H28 N4 O6, overall=58.26, db=58.26, METLIN ID=23026 ] Thr Thr Lys +4.384 + 370.1832 4.384 58.26 (371.1905, 3292.91)(372.1939, 1691.5) FindByMolecularFeature C14 H28 N4 O6 1
Thr Tyr Ala Thr Tyr Ala [ C16 H23 N3 O6, overall=24.43, db=24.43, METLIN ID=17075 ] Thr Tyr Ala + 370.1868 3.151 24.43 (371.1941, 2562.33)(372.1847, 1794.53) FindByMolecularFeature C16 H23 N3 O6 1
Thr Tyr Ala +1.397 Thr Tyr Ala [ C16 H23 N3 O6, overall=54.29, db=54.29, METLIN ID=17075 ] Thr Tyr Ala +1.397 + 353.1589 1.397 54.29 (354.1699, 2060.16)(371.1916, 9349.69)(372.1896, 3182.78)(373.1966, 1634.24) FindByMolecularFeature C16 H23 N3 O6 1
Thr Tyr Phe Thr Tyr Phe [ C22 H27 N3 O6, overall=46.99, db=46.99, METLIN ID=23157 ] Thr Tyr Phe + 429.1885 1.627 46.99 (452.1787, 2572.8)(430.1932, 1430.49) FindByMolecularFeature C22 H27 N3 O6 1
Threonic acid Threonic acid [ C4 H8 O5, overall=66.46, db=66.46, Lipid ID=LMFA01050412, METLIN ID=45859 ] Threonic acid + 136.0354 2.73 66.46 (137.0426, 32918.91)(138.0464, 2604.93) FindByMolecularFeature C4 H8 O5 1 LMFA01050412
Thr-Phe4Cl-OH Thr-Phe4Cl-OH [ C19 H19 Cl N2 O7, overall=23.25, db=23.25, METLIN ID=64978 ] Thr-Phe4Cl-OH + 211.046 1.629 23.25 (229.0801, 1457.2)(440.1256, 1695.08) FindByMolecularFeature C19 H19 Cl N2 O7 1
Tiletamine Tiletamine [ C12 H17 N O S, overall=45.82, db=45.82, CAS ID=, METLIN ID=43352 ] Tiletamine + 223.1047 1.62 45.82 (206.1032, 3387.69)(224.111, 3499.13) FindByMolecularFeature C12 H17 N O S 1
Tiocarbazil Tiocarbazil [ C16 H25 N O S, overall=48.98, db=48.98, CAS ID=36756-79-3, KEGG ID=C18898, METLIN ID=72659 ] 36756-79-3 Tiocarbazil + 301.1505 3.305 48.98 C18898 (302.1578, 2920.52)(303.1556, 774.56) FindByMolecularFeature C16 H25 N O S 1
Tirofiban Tirofiban [ C22 H36 N2 O5 S, overall=46.47, db=46.47, CAS ID=144494-65-5, KEGG ID=C07965, METLIN ID=66774 ] 144494-65-5 Tirofiban + 457.2582 5.036 46.47 C07965 (458.2655, 4792.48)(459.2688, 2015.25) FindByMolecularFeature C22 H36 N2 O5 S 1
Todralazine Todralazine [ C11 H12 N4 O2, overall=42.16, db=42.16, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine + 232.0941 1.405 42.16 (233.0995, 3406.92)(250.1287, 7629.06) FindByMolecularFeature C11 H12 N4 O2 1
Todralazine +1.004 Todralazine [ C11 H12 N4 O2, overall=43.82, db=43.82, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine +1.004 + 249.1208 1.004 43.82 (232.1149, 2400.81)(250.1289, 8409.84) FindByMolecularFeature C11 H12 N4 O2 1
Todralazine +1.18 Todralazine [ C11 H12 N4 O2, overall=46.32, db=46.32, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine +1.18 + 249.1243 1.18 46.32 (232.1218, 2481.76)(250.1304, 2781.16) FindByMolecularFeature C11 H12 N4 O2 1
Todralazine +1.695 Todralazine [ C11 H12 N4 O2, overall=53.76, db=53.76, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine +1.695 + 232.0933 1.695 53.76 (233.1006, 7255.54)(234.1037, 1498.75) FindByMolecularFeature C11 H12 N4 O2 1
Todralazine +3.33 Todralazine [ C11 H12 N4 O2, overall=47.10, db=47.10, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine +3.33 + 232.0955 3.33 47.1 (255.0849, 13413.76)(250.1287, 2825.94) FindByMolecularFeature C11 H12 N4 O2 1
Tolcapone Tolcapone [ C14 H11 N O5, overall=61.14, db=61.14, CAS ID=, KEGG ID=C07949, METLIN ID=43355 ] Tolcapone - 273.0665 3.674 61.14 C07949 (272.0593, 8496.11)(273.0632, 1164.37) FindByMolecularFeature C14 H11 N O5 1
Tolnaftate Tolnaftate [ C19 H17 N O S, overall=68.17, db=68.17, CAS ID=2398-96-1, METLIN ID=43356 ] 2398-96-1 Tolnaftate + 307.1035 4.075 68.17 (308.1108, 10180.7)(309.1128, 2885.8) FindByMolecularFeature C19 H17 N O S 1
Tolnaftate +5.73 Tolnaftate [ C19 H17 N O S, overall=91.45, db=91.45, CAS ID=2398-96-1, METLIN ID=43356 ] 2398-96-1 Tolnaftate +5.73 + 329.0835 5.73 91.45 (330.0908, 23376.73)(331.0953, 4673.58)(332.092, 1544.08) FindByMolecularFeature C19 H17 N O S 1
Toluene Toluene [ C7 H8, overall=29.82, db=29.82, CAS ID=108-88-3, KEGG ID=C01455, METLIN ID=65600 ] 108-88-3 Toluene + 92.0607 1.397 29.82 C01455 (115.0501, 9475.06)(202.1546, 6216.02) FindByMolecularFeature C7 H8 1
Topiramate Topiramate [ C12 H21 N O8 S, overall=74.00, db=74.00, CAS ID=97240-79-4, KEGG ID=C07502, METLIN ID=66665 ] 97240-79-4 Topiramate + 339.0987 7.236 74 C07502 (362.0879, 13971.03)(363.0919, 1990.39)(357.1326, 11528.94)(358.1352, 1959.81) FindByMolecularFeature C12 H21 N O8 S 1
TPEN +7.131 TPEN [ C26 H28 N6, overall=79.54, db=79.54, CAS ID=16858-02-9, METLIN ID=64817 ] 16858-02-9 TPEN +7.131 + 424.2366 7.131 79.54 (425.2439, 9658.95)(426.2481, 3067.75) FindByMolecularFeature C26 H28 N6 1
TPEN +7.268 TPEN [ C26 H28 N6, overall=66.74, db=66.74, CAS ID=16858-02-9, METLIN ID=64817 ] 16858-02-9 TPEN +7.268 + 424.2373 7.268 66.74 (425.2446, 4455.52)(426.25, 1783.78) FindByMolecularFeature C26 H28 N6 1
Trachelogenin Trachelogenin [ C21 H24 O7, overall=56.31, db=56.31, CAS ID=34209-69-3, KEGG ID=C10891, METLIN ID=68661 ] 34209-69-3 Trachelogenin + 410.1305 3.45 56.31 C10891 (411.1378, 7881.18)(412.1451, 2005.07) FindByMolecularFeature C21 H24 O7 1
TRAM-34 TRAM-34 [ C22 H17 Cl N2, overall=28.09, db=28.09, KEGG ID=C13784, METLIN ID=69703 ] TRAM-34 + 344.1112 3.919 28.09 C13784 (367.1001, 2805.0)(345.1197, 1999.11) FindByMolecularFeature C22 H17 Cl N2 1
Trandolapril +7.629 Trandolapril [ C24 H34 N2 O5, overall=75.22, db=75.22, CAS ID=87679-37-6, KEGG ID=C07154, METLIN ID=2887 ] 87679-37-6 Trandolapril +7.629 + 447.2731 7.629 75.22 C07154 (448.2804, 6168.19)(449.2833, 2087.81) FindByMolecularFeature C24 H34 N2 O5 1
Trandolapril +7.686 Trandolapril [ C24 H34 N2 O5, overall=60.07, db=60.07, CAS ID=87679-37-6, KEGG ID=C07154, METLIN ID=2887 ] 87679-37-6 Trandolapril +7.686 + 447.2725 7.686 60.07 C07154 (448.2797, 3327.1)(449.2844, 1529.6) FindByMolecularFeature C24 H34 N2 O5 1
Trandolapril glucuronide Trandolapril glucuronide [ C30 H42 N2 O11, overall=71.35, db=71.35, CAS ID=, METLIN ID=2891 ] Trandolapril glucuronide + 606.2804 6.969 71.35 (629.2698, 14355.04)(630.274, 6217.52)(631.2785, 2921.58)(1235.5477, 2874.39) FindByMolecularFeature C30 H42 N2 O11 1
Trandolapril lactam (RU 46178) Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=79.59, db=79.59, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) + 429.2629 7.564 79.59 (430.2702, 10147.25)(431.2734, 3262.65)(432.2776, 1699.87) FindByMolecularFeature C24 H32 N2 O4 1
Trandolapril lactam (RU 46178) +5.841 Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=60.63, db=60.63, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) +5.841 + 429.2624 5.841 60.63 (430.2697, 44358.05)(431.2726, 4052.97) FindByMolecularFeature C24 H32 N2 O4 1
Trandolapril lactam (RU 46178) +6.757 Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=66.46, db=66.46, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) +6.757 + 412.2369 6.757 66.46 (413.2442, 5699.1)(414.2454, 2142.89) FindByMolecularFeature C24 H32 N2 O4 1
Trandolapril lactam (RU 46178) +7.277 Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=99.81, db=99.81, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) +7.277 + 412.2363 7.277 99.81 (413.2435, 105302.28)(414.2468, 27705.09)(415.2497, 4524.48) FindByMolecularFeature C24 H32 N2 O4 1
Trandolapril lactam (RU 46178) -7.268 Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=75.08, db=75.08, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) -7.268 - 412.2345 7.268 75.08 (411.2272, 8153.51)(412.2304, 2289.2) FindByMolecularFeature C24 H32 N2 O4 1
Trandolaprilat Trandolaprilat [ C22 H30 N2 O5, overall=60.80, db=60.80, CAS ID=87679-71-8, METLIN ID=2888 ] 87679-71-8 Trandolaprilat + 402.2158 7.203 60.8 (403.2231, 4135.49)(404.227, 1818.04) FindByMolecularFeature C22 H30 N2 O5 1
trans-1,2-Diphenylcyclobutane +0.955 trans-1,2-Diphenylcyclobutane [ C16 H16, overall=57.16, db=57.16, KEGG ID=C15449, METLIN ID=70915 ] trans-1,2-Diphenylcyclobutane +0.955 + 230.1089 0.955 57.16 C15449 (231.1162, 10395.99)(232.1204, 2761.39) FindByMolecularFeature C16 H16 1
trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=46.77, db=46.77, METLIN ID=6027, HMP ID=HMDB01133 ] trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane - 390.1626 3.584 46.77 (839.3392, 2752.58)(389.1552, 1025.49) FindByMolecularFeature C22 H28 Cl2 N2 1 HMDB01133
trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -3.613 trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=59.19, db=59.19, METLIN ID=6027, HMP ID=HMDB01133 ] trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -3.613 - 390.1624 3.613 59.19 (839.3393, 2778.89)(840.3432, 1532.5)(389.1546, 1231.9) FindByMolecularFeature C22 H28 Cl2 N2 1 HMDB01133
Trans-2, 3, 4-Trimethoxycinnamate Trans-2, 3, 4-Trimethoxycinnamate [ C12 H14 O5, overall=54.06, db=54.06, CAS ID=33130-03-9, METLIN ID=62453, HMP ID=HMDB11721 ] 33130-03-9 Trans-2, 3, 4-Trimethoxycinnamate + 238.0859 3.567 54.06 (239.0951, 1713.78)(256.1192, 5425.62)(257.1211, 2300.7) FindByMolecularFeature C12 H14 O5 1 HMDB11721
Trans-2, 3, 4-Trimethoxycinnamate +5.858 Trans-2, 3, 4-Trimethoxycinnamate [ C12 H14 O5, overall=47.23, db=47.23, CAS ID=33130-03-9, METLIN ID=62453, HMP ID=HMDB11721 ] 33130-03-9 Trans-2, 3, 4-Trimethoxycinnamate +5.858 + 238.0842 5.858 47.23 (261.0745, 2070.2)(239.0911, 2508.56) FindByMolecularFeature C12 H14 O5 1 HMDB11721
Trans-2, 3, 4-Trimethoxycinnamate -5.35 Trans-2, 3, 4-Trimethoxycinnamate [ C12 H14 O5, overall=46.77, db=46.77, CAS ID=33130-03-9, METLIN ID=62453, HMP ID=HMDB11721 ] 33130-03-9 Trans-2, 3, 4-Trimethoxycinnamate -5.35 - 238.0836 5.35 46.77 (237.0764, 1848.04)(297.0968, 800.6) FindByMolecularFeature C12 H14 O5 1 HMDB11721
trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole [ C11 H11 N5 O4, overall=44.24, db=44.24, CAS ID=25962-77-0, KEGG ID=C19232, METLIN ID=72955 ] 25962-77-0 trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole - 323.0844 3.665 44.24 C19232 (322.0771, 2346.82)(323.0796, 920.18) FindByMolecularFeature C11 H11 N5 O4 1
trans-3-Aminocyclopentane-1-carboxylic acid +1.014 trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=42.22, db=42.22, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid +1.014 + 112.0526 1.014 42.22 C13696 (130.0872, 1768.06)(242.137, 1562.28) FindByMolecularFeature C6 H11 N O2 1
trans-3-Aminocyclopentane-1-carboxylic acid +1.021 trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=44.09, db=44.09, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid +1.021 + 129.0783 1.021 44.09 C13696 (130.0855, 4740.16)(147.1126, 3139.81)(276.1895, 1416.16) FindByMolecularFeature C6 H11 N O2 1
trans-4,5-Dihydroxy-4,5-dihydropyrene trans-4,5-Dihydroxy-4,5-dihydropyrene [ C16 H12 O2, overall=44.64, db=44.64, CAS ID=56183-12-1, KEGG ID=C18255, METLIN ID=72099 ] 56183-12-1 trans-4,5-Dihydroxy-4,5-dihydropyrene + 236.0845 1.403 44.64 C18255 (237.0914, 1403.44)(254.1184, 5864.31) FindByMolecularFeature C16 H12 O2 1
trans-4-Carboxymethylenebut-2-en-4-olide trans-4-Carboxymethylenebut-2-en-4-olide [ C6 H4 O4, overall=47.33, db=47.33, KEGG ID=C12838, METLIN ID=69495 ] trans-4-Carboxymethylenebut-2-en-4-olide - 140.0119 1.338 47.33 C12838 (279.0181, 1300.51)(139.0039, 1326.62) FindByMolecularFeature C6 H4 O4 1
trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene [ C20 H18 O2, overall=46.56, db=46.56, CAS ID=16644-15-8, KEGG ID=C19607, METLIN ID=73262 ] 16644-15-8 trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene + 290.1305 4.989 46.56 C19607 (291.1385, 4522.43)(308.1608, 1168.29) FindByMolecularFeature C20 H18 O2 1
Tranylcypromine glucuronide Tranylcypromine glucuronide [ C15 H19 N O6, overall=46.25, db=46.25, CAS ID=, METLIN ID=2897 ] Tranylcypromine glucuronide + 344.1572 1.631 46.25 (327.1557, 3268.68)(345.1627, 3041.17) FindByMolecularFeature C15 H19 N O6 1
Tranylcypromine glucuronide +4.397 Tranylcypromine glucuronide [ C15 H19 N O6, overall=75.33, db=75.33, CAS ID=, METLIN ID=2897 ] Tranylcypromine glucuronide +4.397 + 309.1216 4.397 75.33 (310.1289, 15788.51)(311.1356, 2678.29) FindByMolecularFeature C15 H19 N O6 1
Tremetone +0.913 Tremetone [ C13 H14 O2, overall=84.56, db=84.56, CAS ID=4976-25-4, KEGG ID=C08992, METLIN ID=67334 ] 4976-25-4 Tremetone +0.913 + 224.0813 0.913 84.56 C08992 (225.0885, 23253.27)(226.091, 3771.78) FindByMolecularFeature C13 H14 O2 1
Triacanthine +1.349 Triacanthine [ C10 H13 N5, overall=75.81, db=75.81, CAS ID=10091-84-6, KEGG ID=C08435, METLIN ID=66973 ] 10091-84-6 Triacanthine +1.349 + 203.1166 1.349 75.81 C08435 (204.1239, 14671.22)(205.1248, 2562.53) FindByMolecularFeature C10 H13 N5 1
Triacanthine +3.786 Triacanthine [ C10 H13 N5, overall=30.63, db=30.63, CAS ID=10091-84-6, KEGG ID=C08435, METLIN ID=66973 ] 10091-84-6 Triacanthine +3.786 + 203.1184 3.786 30.63 C08435 (226.1084, 10649.91)(204.1242, 5260.24) FindByMolecularFeature C10 H13 N5 1
Triacetin +0.935 Triacetin [ C9 H14 O6, overall=47.60, db=47.60, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +0.935 + 235.1057 0.935 47.6 (236.1128, 3160.47)(471.2204, 1174.89) FindByMolecularFeature C9 H14 O6 1 LMGL03012615
Triacetin +3.185 Triacetin [ C9 H14 O6, overall=28.78, db=28.78, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin +3.185 + 218.0813 3.185 28.78 (241.0706, 1927.61)(219.0886, 2675.73) FindByMolecularFeature C9 H14 O6 1 LMGL03012615
Triacetin -1.614 Triacetin [ C9 H14 O6, overall=64.87, db=64.87, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin -1.614 - 218.0782 1.614 64.87 (217.0708, 1464.62)(277.0921, 3005.81)(278.0925, 530.67) FindByMolecularFeature C9 H14 O6 1 LMGL03012615
Triamcinolone Diacetate Triamcinolone Diacetate [ C25 H31 F O8, overall=70.44, db=70.44, CAS ID=67-78-7, KEGG ID=C08184, METLIN ID=44154 ] 67-78-7 Triamcinolone Diacetate - 538.2217 8.994 70.44 C08184 (537.2144, 1909.34)(538.2183, 713.98) FindByMolecularFeature C25 H31 F O8 1
Triangularine Triangularine [ C18 H25 N O5, overall=63.56, db=63.56, CAS ID=87340-27-0, KEGG ID=C10410, METLIN ID=68314 ] 87340-27-0 Triangularine + 357.1539 1.403 63.56 C10410 (358.1611, 6148.65)(359.1675, 2788.41)(360.1682, 6674.17) FindByMolecularFeature C18 H25 N O5 1
Triangularine +5.65 Triangularine [ C18 H25 N O5, overall=69.72, db=69.72, CAS ID=87340-27-0, KEGG ID=C10410, METLIN ID=68314 ] 87340-27-0 Triangularine +5.65 + 335.1744 5.65 69.72 C10410 (358.1639, 2065.11)(336.1816, 4256.0)(337.1822, 1152.38) FindByMolecularFeature C18 H25 N O5 1
Triazamate +1.354 Triazamate [ C13 H22 N4 O3 S, overall=97.89, db=97.89, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate +1.354 + 314.1419 1.354 97.89 C18770 (315.1492, 107705.14)(316.1516, 18299.62)(317.1478, 5700.92) FindByMolecularFeature C13 H22 N4 O3 S 1
Triazamate +1.547 Triazamate [ C13 H22 N4 O3 S, overall=62.04, db=62.04, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate +1.547 + 314.1416 1.547 62.04 C18770 (315.1489, 5852.12)(316.1514, 1799.66) FindByMolecularFeature C13 H22 N4 O3 S 1
Triazamate +3.386 Triazamate [ C13 H22 N4 O3 S, overall=56.79, db=56.79, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate +3.386 + 314.1422 3.386 56.79 C18770 (315.1494, 5856.09)(316.1494, 1741.94) FindByMolecularFeature C13 H22 N4 O3 S 1
Triazamate +3.939 Triazamate [ C13 H22 N4 O3 S, overall=98.09, db=98.09, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate +3.939 + 314.1416 3.939 98.09 C18770 (315.1489, 135616.6)(316.152, 24683.23)(317.1485, 8965.45)(318.1516, 1208.57) FindByMolecularFeature C13 H22 N4 O3 S 1
Tricaine +3.428 Tricaine [ C9 H11 N O2, overall=87.01, db=87.01, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine +3.428 + 143.0973 3.428 87.01 C18090 (166.0865, 98551.11)(167.0892, 10404.73)(309.1832, 3334.6) FindByMolecularFeature C9 H11 N O2 1
Trichlormethine Trichlormethine [ C6 H12 Cl3 N, overall=58.19, db=58.19, CAS ID=555-77-1, METLIN ID=44062 ] 555-77-1 Trichlormethine - 263.0246 5.136 58.19 (262.0173, 4573.6)(263.0214, 976.73) FindByMolecularFeature C6 H12 Cl3 N 1
Trichostatin A +5.853 Trichostatin A [ C17 H22 N2 O3, overall=59.17, db=59.17, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +5.853 + 302.1634 5.853 59.17 (303.1707, 2761.02)(304.1738, 1403.85) FindByMolecularFeature C17 H22 N2 O3 1 LMPK01000055
Trichostatin A -8.176 Trichostatin A [ C17 H22 N2 O3, overall=83.90, db=83.90, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A -8.176 - 302.1626 8.176 83.9 (301.1553, 5923.23)(302.1576, 1131.65) FindByMolecularFeature C17 H22 N2 O3 1 LMPK01000055
Trichostatin A -8.257 Trichostatin A [ C17 H22 N2 O3, overall=79.33, db=79.33, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A -8.257 - 302.1623 8.257 79.33 (301.1551, 6571.7)(302.1589, 1587.63) FindByMolecularFeature C17 H22 N2 O3 1 LMPK01000055
Trichothecin Trichothecin [ C19 H24 O5, overall=77.75, db=77.75, CAS ID=6379-69-7, KEGG ID=C09742, METLIN ID=67917 ] 6379-69-7 Trichothecin + 332.163 8.141 77.75 C09742 (333.1703, 4763.58)(334.1742, 1225.47) FindByMolecularFeature C19 H24 O5 1
Tricyclodehydroisohumulone Tricyclodehydroisohumulone [ C21 H28 O5, overall=61.36, db=61.36, CAS ID=56143-68-1, KEGG ID=C10723, METLIN ID=68527 ] 56143-68-1 Tricyclodehydroisohumulone + 382.177 7.377 61.36 C10723 (383.1843, 8529.89)(384.1929, 1777.16) FindByMolecularFeature C21 H28 O5 1
Tricyclodehydroisohumulone -8.189 Tricyclodehydroisohumulone [ C21 H28 O5, overall=72.06, db=72.06, CAS ID=56143-68-1, KEGG ID=C10723, METLIN ID=68527 ] 56143-68-1 Tricyclodehydroisohumulone -8.189 - 360.1957 8.189 72.06 C10723 (359.1885, 4168.84)(360.1913, 1049.09) FindByMolecularFeature C21 H28 O5 1
Tridesacetoxykhivorin Tridesacetoxykhivorin [ C26 H36 O7, overall=71.82, db=71.82, CAS ID=, METLIN ID=43773 ] Tridesacetoxykhivorin - 460.247 6.676 71.82 (459.2397, 3895.47)(460.2437, 1352.87) FindByMolecularFeature C26 H36 O7 1
Tridesacetoxykhivorin +8.114 Tridesacetoxykhivorin [ C26 H36 O7, overall=78.68, db=78.68, CAS ID=, METLIN ID=43773 ] Tridesacetoxykhivorin +8.114 + 460.2459 8.114 78.68 (483.2356, 2001.67)(461.2531, 9058.83)(462.2575, 2733.3) FindByMolecularFeature C26 H36 O7 1
Tridesacetoxykhivorin -6.868 Tridesacetoxykhivorin [ C26 H36 O7, overall=45.92, db=45.92, CAS ID=, METLIN ID=43773 ] Tridesacetoxykhivorin -6.868 - 478.2568 6.868 45.92 (477.2462, 744.78)(459.2397, 2528.05) FindByMolecularFeature C26 H36 O7 1
Trietazine +1.381 Trietazine [ C9 H16 Cl N5, overall=40.71, db=40.71, CAS ID=1912-26-1, KEGG ID=C18814, METLIN ID=72580 ] 1912-26-1 Trietazine +1.381 + 229.1084 1.381 40.71 C18814 (252.0996, 2193.71)(230.1154, 7725.63) FindByMolecularFeature C9 H16 Cl N5 1
Trillenogenin Trillenogenin [ C26 H36 O8, overall=47.19, db=47.19, Lipid ID=LMST01080047, METLIN ID=84204 ] Trillenogenin + 476.2414 6.847 47.19 (499.2322, 1582.06)(494.2744, 2534.74) FindByMolecularFeature C26 H36 O8 1 LMST01080047
Trillenogenin +6.423 Trillenogenin [ C26 H36 O8, overall=76.64, db=76.64, Lipid ID=LMST01080047, METLIN ID=84204 ] Trillenogenin +6.423 + 476.2406 6.423 76.64 (499.2295, 5887.66)(500.2329, 1905.14)(477.2476, 5889.9)(478.2523, 2291.59)(494.2747, 14260.02)(495.2769, 4492.11) FindByMolecularFeature C26 H36 O8 1 LMST01080047
Trillenogenin +7.356 Trillenogenin [ C26 H36 O8, overall=79.40, db=79.40, Lipid ID=LMST01080047, METLIN ID=84204 ] Trillenogenin +7.356 + 476.2409 7.356 79.4 (499.2309, 2913.82)(500.2333, 1382.35)(477.2473, 2954.25)(494.2748, 5797.02)(495.2784, 1718.68) FindByMolecularFeature C26 H36 O8 1 LMST01080047
Trillenogenin -7.368 Trillenogenin [ C26 H36 O8, overall=73.54, db=73.54, Lipid ID=LMST01080047, METLIN ID=84204 ] Trillenogenin -7.368 - 476.2391 7.368 73.54 (475.2319, 4566.39)(476.2354, 1270.99)(521.2366, 879.0) FindByMolecularFeature C26 H36 O8 1 LMST01080047
Trimedlure Trimedlure [ C12 H21 Cl O2, overall=19.53, db=19.53, CAS ID=12002-53-8, METLIN ID=43901 ] 12002-53-8 Trimedlure + 215.0998 8.353 19.53 (233.1334, 2331.66)(448.2344, 2080.79) FindByMolecularFeature C12 H21 Cl O2 1
Trimedlure +3.988 Trimedlure [ C12 H21 Cl O2, overall=46.60, db=46.60, CAS ID=12002-53-8, METLIN ID=43901 ] 12002-53-8 Trimedlure +3.988 + 232.1217 3.988 46.6 (233.1298, 3427.89)(250.1533, 1481.04) FindByMolecularFeature C12 H21 Cl O2 1
Trimethobenzamide -3.301 Trimethobenzamide [ C21 H28 N2 O5, overall=63.50, db=63.50, CAS ID=138-56-7, KEGG ID=C07178, METLIN ID=43363 ] 138-56-7 Trimethobenzamide -3.301 - 388.1987 3.301 63.5 C07178 (387.1914, 5205.34)(388.1941, 1864.7) FindByMolecularFeature C21 H28 N2 O5 1
Trimethylaminoacetone Trimethylaminoacetone [ C6 H14 N O, overall=47.32, db=47.32, CAS ID=13429-97-5, METLIN ID=62917, HMP ID=HMDB12296 ] 13429-97-5 Trimethylaminoacetone + 115.1004 1.201 47.32 (138.0913, 3477.98)(116.1072, 7038.64) FindByMolecularFeature C6 H14 N O 1 HMDB12296
Trimetrexate Trimetrexate [ C19 H23 N5 O3, overall=46.27, db=46.27, CAS ID=52128-35-5, KEGG ID=C11154, METLIN ID=68879 ] 52128-35-5 Trimetrexate + 369.1805 3.887 46.27 C11154 (392.17, 2652.65)(370.1871, 1483.79) FindByMolecularFeature C19 H23 N5 O3 1
Trinexapac-ethyl +3.804 Trinexapac-ethyl [ C13 H16 O5, overall=95.58, db=95.58, CAS ID=95266-40-3, KEGG ID=C18541, METLIN ID=72347 ] 95266-40-3 Trinexapac-ethyl +3.804 + 269.1269 3.804 95.58 C18541 (270.1342, 78046.16)(271.1378, 13794.43)(272.1401, 2754.64) FindByMolecularFeature C13 H16 O5 1
Triphyllin A -3.473 Triphyllin A [ C30 H40 O16, overall=57.92, db=57.92, Lipid ID=LMPK12020169, METLIN ID=47385 ] Triphyllin A -3.473 - 656.2282 3.473 57.92 (655.221, 3124.25)(656.2236, 1004.04) FindByMolecularFeature C30 H40 O16 1 LMPK12020169
Triphyllin A -3.523 Triphyllin A [ C30 H40 O16, overall=52.90, db=52.90, Lipid ID=LMPK12020169, METLIN ID=47385 ] Triphyllin A -3.523 - 656.2281 3.523 52.9 (655.2208, 2776.97)(656.2238, 623.52) FindByMolecularFeature C30 H40 O16 1 LMPK12020169
Triprolidine Triprolidine [ C19 H22 N2, overall=61.44, db=61.44, CAS ID=486-12-4, METLIN ID=2969 ] 486-12-4 Triprolidine + 300.159 3.254 61.44 (301.1663, 28579.06)(302.1696, 2733.09) FindByMolecularFeature C19 H22 N2 1
Tris(1-aziridinyl)phosphine oxide Tris(1-aziridinyl)phosphine oxide [ C6 H12 N3 O P, overall=47.57, db=47.57, CAS ID=545-55-1, KEGG ID=C19543, METLIN ID=73220 ] 545-55-1 Tris(1-aziridinyl)phosphine oxide - 159.0549 1.39 47.57 C19543 (158.0458, 1742.4)(218.0701, 2263.28) FindByMolecularFeature C6 H12 N3 O P 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +2.994 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 +2.994 + 110.0375 2.994 43.77 C19556 (128.0714, 1740.67)(238.1089, 2048.49) FindByMolecularFeature C9 H18 N3 O P 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +3.2 Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=78.21, db=78.21, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide +3.2 + 237.1017 3.2 78.21 C19556 (238.1089, 18904.55)(239.112, 2902.56) FindByMolecularFeature C9 H18 N3 O P 1
Tris(2-methyl-1-aziridinyl)phosphine oxide +3.638 Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=80.99, db=80.99, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide +3.638 + 237.1013 3.638 80.99 C19556 (238.1086, 15985.43)(239.1093, 2025.79) FindByMolecularFeature C9 H18 N3 O P 1
Tris(butoxyethyl)phosphate -9.372 Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=63.97, db=63.97, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ] 78-51-3 Tris(butoxyethyl)phosphate -9.372 - 458.2631 9.372 63.97 C14446 (457.2558, 4268.32)(458.2596, 1423.61) FindByMolecularFeature C18 H39 O7 P 1
Tromethamine +0.92 Tromethamine [ C4 H11 N O3, overall=47.51, db=47.51, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ] Tromethamine +0.92 + 121.0739 0.92 47.51 C07182 (104.0704, 2753.76)(122.0813, 9576.24) FindByMolecularFeature C4 H11 N O3 1
Tropine Tropine [ C8 H15 N O, overall=47.60, db=47.60, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ] 120-29-6 Tropine + 124.0899 5.205 47.6 C00729 (107.0851, 1772.78)(125.0992, 2757.44)(142.1227, 5987.5) FindByMolecularFeature C8 H15 N O 1
Tropine +3.078 Tropine [ C8 H15 N O, overall=47.27, db=47.27, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ] 120-29-6 Tropine +3.078 + 124.0878 3.078 47.27 C00729 (142.1224, 2561.04)(249.1812, 2447.64) FindByMolecularFeature C8 H15 N O 1
Tropinone Tropinone [ C8 H13 N O, overall=41.12, db=41.12, CAS ID=532-24-1, KEGG ID=C00783, METLIN ID=64425 ] 532-24-1 Tropinone + 161.0828 3.413 41.12 C00783 (162.09, 15304.68)(323.1731, 11768.93)(324.1721, 2134.05)(325.1725, 1277.73) FindByMolecularFeature C8 H13 N O 1
Trp Arg Asn Trp Arg Asn [ C21 H30 N8 O5, overall=38.43, db=38.43, METLIN ID=19154 ] Trp Arg Asn - 474.2337 9.886 38.43 (947.4584, 1268.15)(473.2275, 843.44) FindByMolecularFeature C21 H30 N8 O5 1
Trp Gln Trp Gln [ C16 H20 N4 O4, overall=28.86, db=28.86, METLIN ID=23917 ] Trp Gln + 332.1461 1.624 28.86 (333.153, 1560.8)(350.1803, 1335.15) FindByMolecularFeature C16 H20 N4 O4 1
Trp Gln Gly Trp Gln Gly [ C18 H23 N5 O5, overall=84.10, db=84.10, METLIN ID=17883 ] Trp Gln Gly + 406.1965 3.646 84.1 (407.2038, 8433.68)(408.2072, 1844.67) FindByMolecularFeature C18 H23 N5 O5 1
Trp Glu Trp Glu [ C16 H19 N3 O5, overall=60.12, db=60.12, METLIN ID=23842 ] Trp Glu + 333.1331 4.584 60.12 (334.1403, 3605.0)(335.1426, 1396.23) FindByMolecularFeature C16 H19 N3 O5 1
Trp Gly Ser Trp Gly Ser [ C16 H20 N4 O5, overall=66.09, db=66.09, METLIN ID=23639 ] Trp Gly Ser + 365.1695 3.384 66.09 (366.1767, 8419.05)(367.1784, 2574.37) FindByMolecularFeature C16 H20 N4 O5 1
Trp His His Trp His His [ C23 H26 N8 O4, overall=75.75, db=75.75, METLIN ID=23155 ] Trp His His + 495.2329 3.143 75.75 (496.2402, 8424.92)(497.2427, 2654.76) FindByMolecularFeature C23 H26 N8 O4 1
Trp Met Cys Trp Met Cys [ C19 H26 N4 O4 S2, overall=23.67, db=23.67, METLIN ID=23168 ] Trp Met Cys + 438.136 1.149 23.67 (421.1335, 884.03)(439.1431, 3470.76) FindByMolecularFeature C19 H26 N4 O4 S2 1
Trp Pro Lys Trp Pro Lys [ C22 H31 N5 O4, overall=47.17, db=47.17, METLIN ID=19676 ] Trp Pro Lys + 464.2748 9.739 47.17 (447.271, 2515.51)(465.2826, 2281.38) FindByMolecularFeature C22 H31 N5 O4 1
Trp Thr Trp Thr [ C15 H19 N3 O4, overall=72.48, db=72.48, METLIN ID=23712 ] Trp Thr + 305.1387 3.473 72.48 (306.146, 13620.61)(307.1471, 3210.2) FindByMolecularFeature C15 H19 N3 O4 1
Trp Tyr Met Trp Tyr Met [ C25 H30 N4 O5 S, overall=61.23, db=61.23, METLIN ID=20857 ] Trp Tyr Met + 249.0983 1.398 61.23 (267.1337, 2594.02)(516.2288, 4809.28)(517.2273, 1567.97) FindByMolecularFeature C25 H30 N4 O5 S 1
Trp Tyr Trp Trp Tyr Trp [ C31 H31 N5 O5, overall=56.90, db=56.90, METLIN ID=21601 ] Trp Tyr Trp + 575.2183 6.795 56.9 (576.2255, 4515.4)(577.2266, 1741.95) FindByMolecularFeature C31 H31 N5 O5 1
Trp Tyr Trp +6.893 Trp Tyr Trp [ C31 H31 N5 O5, overall=59.29, db=59.29, METLIN ID=21601 ] Trp Tyr Trp +6.893 + 575.2176 6.893 59.29 (576.2249, 7109.6)(577.229, 2451.97) FindByMolecularFeature C31 H31 N5 O5 1
Trp-His-OH Trp-His-OH [ C23 H21 N5 O6, overall=47.59, db=47.59, METLIN ID=65212 ] Trp-His-OH + 240.088 3.838 47.59 (241.0955, 2098.84)(481.1829, 5141.67) FindByMolecularFeature C23 H21 N5 O6 1
Trp-HoPhe-OH Trp-HoPhe-OH [ C27 H25 N3 O6, overall=60.98, db=60.98, METLIN ID=65352 ] Trp-HoPhe-OH - 547.1925 5.647 60.98 (546.1852, 3678.46)(547.1896, 1326.97) FindByMolecularFeature C27 H25 N3 O6 1
Trp-P-1 +3.835 Trp-P-1 [ C13 H13 N3, overall=79.56, db=79.56, CAS ID=62450-06-0, KEGG ID=C19306, METLIN ID=73018 ] 62450-06-0 Trp-P-1 +3.835 + 228.1383 3.835 79.56 C19306 (229.1456, 13409.3)(230.1473, 2639.29) FindByMolecularFeature C13 H13 N3 1
Tsukushinamine A Tsukushinamine A [ C15 H20 N2 O, overall=28.17, db=28.17, CAS ID=70711-82-9, KEGG ID=C10791, METLIN ID=68580 ] 70711-82-9 Tsukushinamine A + 244.1551 1.041 28.17 C10791 (267.1428, 1748.65)(245.1624, 34177.45) FindByMolecularFeature C15 H20 N2 O 1
Tuduranine Tuduranine [ C18 H19 N O3, overall=44.72, db=44.72, KEGG ID=C17077, METLIN ID=71543 ] Tuduranine + 297.1363 3.495 44.72 C17077 (298.146, 1601.11)(315.1694, 3878.29) FindByMolecularFeature C18 H19 N O3 1
Tuliposide A +1.148 Tuliposide A [ C11 H18 O8, overall=85.11, db=85.11, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A +1.148 + 295.127 1.148 85.11 C08561 (296.1342, 26427.24)(297.1374, 3716.73) FindByMolecularFeature C11 H18 O8 1
Tuliposide A +1.396 Tuliposide A [ C11 H18 O8, overall=94.98, db=94.98, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A +1.396 + 295.1273 1.396 94.98 C08561 (296.1346, 121965.44)(297.1389, 17619.33)(298.1411, 4364.46) FindByMolecularFeature C11 H18 O8 1
Tuliposide A -1.279 Tuliposide A [ C11 H18 O8, overall=71.84, db=71.84, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A -1.279 - 278.0994 1.279 71.84 C08561 (277.0923, 1794.43)(323.0976, 7665.96)(324.1018, 1925.56)(325.1064, 834.68) FindByMolecularFeature C11 H18 O8 1
Tuliposide B Tuliposide B [ C11 H18 O9, overall=60.61, db=60.61, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ] 19870-33-8 Tuliposide B - 294.0942 3.174 60.61 C08570 (293.0869, 2238.3)(294.0977, 714.17)(295.0925, 1206.64) FindByMolecularFeature C11 H18 O9 1
Tuliposide B +1.297 Tuliposide B [ C11 H18 O9, overall=47.48, db=47.48, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ] 19870-33-8 Tuliposide B +1.297 + 294.0953 1.297 47.48 C08570 (317.0845, 6893.71)(312.129, 4248.88) FindByMolecularFeature C11 H18 O9 1
Tuliposide B -1.068 Tuliposide B [ C11 H18 O9, overall=47.09, db=47.09, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ] 19870-33-8 Tuliposide B -1.068 - 294.0949 1.068 47.09 C08570 (293.0882, 889.51)(339.0929, 2033.22) FindByMolecularFeature C11 H18 O9 1
Tuliposide B -1.379 Tuliposide B [ C11 H18 O9, overall=47.29, db=47.29, CAS ID=19870-33-8, KEGG ID=C08570, METLIN ID=67073 ] 19870-33-8 Tuliposide B -1.379 - 294.0941 1.379 47.29 C08570 (293.0875, 1322.0)(353.1058, 704.44)(339.0914, 776.47) FindByMolecularFeature C11 H18 O9 1
Tulobuterol +5.888 Tulobuterol [ C12 H18 Cl N O, overall=36.15, db=36.15, CAS ID=41570-61-0, KEGG ID=D02151, METLIN ID=44379 ] 41570-61-0 Tulobuterol +5.888 + 222.1495 5.888 36.15 D02151 (245.1398, 3212.03)(467.2835, 1950.42) FindByMolecularFeature C12 H18 Cl N O 1
Tumonoic Acid D Tumonoic Acid D [ C16 H29 N O3, overall=99.06, db=99.06, METLIN ID=65438 ] Tumonoic Acid D + 300.2418 5.32 99.06 (301.249, 1096702.9)(302.2524, 207050.23)(303.2552, 24746.77)(304.2574, 2360.81) FindByMolecularFeature C16 H29 N O3 1
Tussilagine Tussilagine [ C10 H17 N O3, overall=70.13, db=70.13, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine + 199.1225 5.871 70.13 C10411 (200.1298, 4623.3)(201.1282, 661.4) FindByMolecularFeature C10 H17 N O3 1
Tussilagine +5.194 Tussilagine [ C10 H17 N O3, overall=79.84, db=79.84, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine +5.194 + 199.1219 5.194 79.84 C10411 (200.1292, 16890.67)(201.1309, 1974.67) FindByMolecularFeature C10 H17 N O3 1
Tutin Tutin [ C15 H18 O6, overall=79.86, db=79.86, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ] 2571-22-4 Tutin - 294.1099 4.275 79.86 C09570 (293.1026, 6109.93)(294.1061, 1295.15) FindByMolecularFeature C15 H18 O6 1
Tutin +6.025 Tutin [ C15 H18 O6, overall=34.11, db=34.11, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ] 2571-22-4 Tutin +6.025 + 294.1107 6.025 34.11 C09570 (317.1001, 3192.81)(312.1444, 3194.89)(313.1543, 1481.99) FindByMolecularFeature C15 H18 O6 1
Tutin -6.036 Tutin [ C15 H18 O6, overall=69.89, db=69.89, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ] 2571-22-4 Tutin -6.036 - 294.1096 6.036 69.89 C09570 (293.1024, 4420.31)(294.1053, 1127.12) FindByMolecularFeature C15 H18 O6 1
TWS119 TWS119 [ C18 H14 N4 O2, overall=60.19, db=60.19, CAS ID=601514-19-6, METLIN ID=45321 ] 601514-19-6 TWS119 + 335.1365 7.565 60.19 (336.1437, 4391.05)(337.1575, 1377.15) FindByMolecularFeature C18 H14 N4 O2 1
TWS119 +7.664 TWS119 [ C18 H14 N4 O2, overall=54.34, db=54.34, CAS ID=601514-19-6, METLIN ID=45321 ] 601514-19-6 TWS119 +7.664 + 335.138 7.664 54.34 (336.1453, 4852.04)(337.1559, 1516.05) FindByMolecularFeature C18 H14 N4 O2 1
Tylosin Tylosin [ C46 H77 N O17, overall=87.09, db=87.09, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ] 1401-69-0 Tylosin - 961.5246 8.338 87.09 C01457 (960.5174, 17301.14)(961.5219, 10479.01)(962.5214, 4905.32)(963.5253, 2100.2) FindByMolecularFeature C46 H77 N O17 1 LMPK04000004
Tyr Asn Ser +1.61 Tyr Asn Ser [ C16 H22 N4 O7, overall=59.85, db=59.85, METLIN ID=23492 ] Tyr Asn Ser +1.61 + 382.1484 1.61 59.85 (383.1557, 11032.71)(384.1628, 1750.06)(385.1664, 1638.74) FindByMolecularFeature C16 H22 N4 O7 1
Tyr Asn Ser +3.356 Tyr Asn Ser [ C16 H22 N4 O7, overall=65.83, db=65.83, METLIN ID=23492 ] Tyr Asn Ser +3.356 + 382.1489 3.356 65.83 (383.1562, 7560.77)(384.1679, 1004.23) FindByMolecularFeature C16 H22 N4 O7 1
Tyr Glu Asp Tyr Glu Asp [ C18 H23 N3 O9, overall=60.06, db=60.06, METLIN ID=23148 ] Tyr Glu Asp - 425.1428 1.644 60.06 (424.1355, 4827.81)(425.1413, 1676.57) FindByMolecularFeature C18 H23 N3 O9 1
Tyr Gly Tyr Gly [ C11 H14 N2 O4, overall=47.50, db=47.50, METLIN ID=23898 ] Tyr Gly + 238.0957 4.739 47.5 (261.0857, 3310.6)(239.1028, 8066.55) FindByMolecularFeature C11 H14 N2 O4 1
Tyr Gly Pro +4.188 Tyr Gly Pro [ C16 H21 N3 O5, overall=70.07, db=70.07, METLIN ID=18039 ] Tyr Gly Pro +4.188 + 352.1747 4.188 70.07 (353.182, 5090.9)(354.1858, 1474.71) FindByMolecularFeature C16 H21 N3 O5 1
Tyr Leu +1.392 Tyr Leu [ C15 H22 N2 O4, overall=46.20, db=46.20, METLIN ID=24037 ] Tyr Leu +1.392 + 312.1676 1.392 46.2 (295.1646, 3382.66)(313.1745, 2287.55) FindByMolecularFeature C15 H22 N2 O4 1
Tyr Leu +1.629 Tyr Leu [ C15 H22 N2 O4, overall=47.52, db=47.52, METLIN ID=24037 ] Tyr Leu +1.629 + 294.1567 1.629 47.52 (295.1654, 2436.76)(312.1887, 1937.64) FindByMolecularFeature C15 H22 N2 O4 1
Tyr Leu +3.265 Tyr Leu [ C15 H22 N2 O4, overall=95.41, db=95.41, METLIN ID=24037 ] Tyr Leu +3.265 + 294.1585 3.265 95.41 (295.1658, 113311.13)(296.1688, 19350.3)(297.176, 4378.29) FindByMolecularFeature C15 H22 N2 O4 1
Tyr Leu Ala Tyr Leu Ala [ C18 H27 N3 O5, overall=82.25, db=82.25, METLIN ID=18861 ] Tyr Leu Ala + 382.2215 1.306 82.25 (383.2288, 10927.14)(384.2318, 2669.14) FindByMolecularFeature C18 H27 N3 O5 1
Tyr Leu Val +3.189 Tyr Leu Val [ C20 H31 N3 O5, overall=74.24, db=74.24, METLIN ID=15886 ] Tyr Leu Val +3.189 + 415.2064 3.189 74.24 (416.2136, 9231.88)(417.2168, 1913.15) FindByMolecularFeature C20 H31 N3 O5 1
Tyr Met Glu Tyr Met Glu [ C19 H27 N3 O7 S, overall=91.72, db=91.72, METLIN ID=17013 ] Tyr Met Glu + 229.0921 3.746 91.72 (230.1002, 7734.77)(459.1907, 15257.49)(460.1926, 4432.04)(461.1914, 1900.56) FindByMolecularFeature C19 H27 N3 O7 S 1
Tyr Met Glu +1.085 Tyr Met Glu [ C19 H27 N3 O7 S, overall=69.75, db=69.75, METLIN ID=17013 ] Tyr Met Glu +1.085 + 441.1566 1.085 69.75 (442.1639, 8165.54)(443.1664, 2150.15) FindByMolecularFeature C19 H27 N3 O7 S 1
Tyr Phe Tyr Phe [ C18 H20 N2 O4, overall=48.68, db=48.68, METLIN ID=23970 ] Tyr Phe + 328.1443 3.108 48.68 (329.1516, 2655.75)(330.1465, 1300.18) FindByMolecularFeature C18 H20 N2 O4 1
Tyr Phe Gln Tyr Phe Gln [ C23 H28 N4 O6, overall=81.95, db=81.95, METLIN ID=23588 ] Tyr Phe Gln + 456.2007 5.577 81.95 (457.208, 13092.5)(458.2116, 3342.61) FindByMolecularFeature C23 H28 N4 O6 1
Tyr Phe Gln -9.887 Tyr Phe Gln [ C23 H28 N4 O6, overall=38.41, db=38.41, METLIN ID=23588 ] Tyr Phe Gln -9.887 - 516.2203 9.887 38.41 (515.213, 1804.94)(516.2151, 563.25)(517.2101, 649.76) FindByMolecularFeature C23 H28 N4 O6 1
Tyr Pro Gly Tyr Pro Gly [ C16 H21 N3 O5, overall=65.97, db=65.97, METLIN ID=19735 ] Tyr Pro Gly + 335.1486 3.648 65.97 (336.1562, 13060.64)(337.1611, 3527.78)(353.1804, 1608.83) FindByMolecularFeature C16 H21 N3 O5 1
Tyr Pro Ile Tyr Pro Ile [ C20 H29 N3 O5, overall=51.32, db=51.32, METLIN ID=18692 ] Tyr Pro Ile + 413.1945 3.495 51.32 (414.2018, 2721.7)(415.201, 1500.36) FindByMolecularFeature C20 H29 N3 O5 1
Tyr Thr +1.633 Tyr Thr [ C13 H18 N2 O5, overall=47.02, db=47.02, METLIN ID=23704 ] Tyr Thr +1.633 + 282.1224 1.633 47.02 (283.1304, 1571.37)(300.1558, 3388.88) FindByMolecularFeature C13 H18 N2 O5 1
Tyr Thr Thr Tyr Thr Thr [ C17 H25 N3 O7, overall=75.60, db=75.60, METLIN ID=23613 ] Tyr Thr Thr - 383.1677 6.685 75.6 (382.1604, 4720.89)(383.164, 1097.34) FindByMolecularFeature C17 H25 N3 O7 1
Tyr Thr Thr +3.703 Tyr Thr Thr [ C17 H25 N3 O7, overall=77.71, db=77.71, METLIN ID=23613 ] Tyr Thr Thr +3.703 + 400.1956 3.703 77.71 (401.2029, 5718.0)(402.2066, 1469.06) FindByMolecularFeature C17 H25 N3 O7 1
Tyr Tyr Ile Tyr Tyr Ile [ C24 H31 N3 O6, overall=63.92, db=63.92, METLIN ID=21696 ] Tyr Tyr Ile - 503.2255 6.579 63.92 (502.2182, 2267.47)(503.2203, 856.09) FindByMolecularFeature C24 H31 N3 O6 1
Tyr Tyr Ile -6.64 Tyr Tyr Ile [ C24 H31 N3 O6, overall=73.76, db=73.76, METLIN ID=21696 ] Tyr Tyr Ile -6.64 - 503.2255 6.64 73.76 (502.2182, 4452.39)(503.2219, 1439.83) FindByMolecularFeature C24 H31 N3 O6 1
Tyr Tyr Lys +5.639 Tyr Tyr Lys [ C24 H32 N4 O6, overall=99.75, db=99.75, METLIN ID=23500 ] Tyr Tyr Lys +5.639 + 472.2324 5.639 99.75 (473.2397, 101362.09)(474.2427, 28187.85)(475.2452, 4926.38) FindByMolecularFeature C24 H32 N4 O6 1
Tyr Tyr Pro +4.918 Tyr Tyr Pro [ C23 H27 N3 O6, overall=96.06, db=96.06, METLIN ID=23115 ] Tyr Tyr Pro +4.918 + 458.2166 4.918 96.06 (459.2238, 22070.28)(460.2277, 6546.09)(461.2311, 1627.98) FindByMolecularFeature C23 H27 N3 O6 1
Tyr Tyr Pro +5.395 Tyr Tyr Pro [ C23 H27 N3 O6, overall=75.78, db=75.78, METLIN ID=23115 ] Tyr Tyr Pro +5.395 + 458.216 5.395 75.78 (459.2232, 6550.9)(460.2272, 2092.72) FindByMolecularFeature C23 H27 N3 O6 1
Tyr Tyr Pro +6.115 Tyr Tyr Pro [ C23 H27 N3 O6, overall=41.64, db=41.64, METLIN ID=23115 ] Tyr Tyr Pro +6.115 + 441.1908 6.115 41.64 (464.1793, 2064.01)(442.1989, 2644.26) FindByMolecularFeature C23 H27 N3 O6 1
Tyr Tyr Trp Tyr Tyr Trp [ C29 H30 N4 O6, overall=59.93, db=59.93, METLIN ID=18778 ] Tyr Tyr Trp - 594.2319 7.86 59.93 (593.2238, 1358.45)(594.2267, 709.86)(575.2147, 2106.77)(576.2145, 937.66) FindByMolecularFeature C29 H30 N4 O6 1
Tyr Val +2.145 Tyr Val [ C14 H20 N2 O4, overall=73.23, db=73.23, METLIN ID=23784 ] Tyr Val +2.145 + 280.1424 2.145 73.23 (281.1497, 5399.03)(282.1521, 1321.01) FindByMolecularFeature C14 H20 N2 O4 1
Tyr Val +2.263 Tyr Val [ C14 H20 N2 O4, overall=71.96, db=71.96, METLIN ID=23784 ] Tyr Val +2.263 + 280.1428 2.263 71.96 (281.15, 8662.91)(282.1531, 2182.42) FindByMolecularFeature C14 H20 N2 O4 1
Tyr Val +3.578 Tyr Val [ C14 H20 N2 O4, overall=46.22, db=46.22, METLIN ID=23784 ] Tyr Val +3.578 + 129.0811 3.578 46.22 (152.0712, 2431.09)(281.1502, 4471.8) FindByMolecularFeature C14 H20 N2 O4 1
Tyr-HoPhe-OH Tyr-HoPhe-OH [ C25 H24 N2 O7, overall=51.79, db=51.79, METLIN ID=65344 ] Tyr-HoPhe-OH - 464.1607 1.391 51.79 (463.1534, 2180.45)(464.1489, 1063.83) FindByMolecularFeature C25 H24 N2 O7 1
Tyr-Met-OH Tyr-Met-OH [ C20 H22 N2 O7 S, overall=66.80, db=66.80, METLIN ID=65184 ] Tyr-Met-OH - 434.1139 7.363 66.8 (433.1066, 7139.32)(434.1095, 1509.39)(435.1055, 2607.06) FindByMolecularFeature C20 H22 N2 O7 S 1
UCL 1608 UCL 1608 [ C30 H31 N, overall=77.77, db=77.77, KEGG ID=C13788, METLIN ID=69706 ] UCL 1608 - 451.2507 3.655 77.77 C13788 (450.2435, 7275.58)(451.2468, 2056.81) FindByMolecularFeature C30 H31 N 1
UH-301 UH-301 [ C16 H24 F N O, overall=20.16, db=20.16, CAS ID=127126-21-0, KEGG ID=C11698, METLIN ID=69163 ] 127126-21-0 UH-301 + 265.1893 7.198 20.16 C11698 (288.1804, 1319.51)(266.1947, 2302.33) FindByMolecularFeature C16 H24 F N O 1
UK-47265 UK-47265 [ C13 H12 Cl2 N6 O, overall=58.17, db=58.17, CAS ID=81886-52-4, KEGG ID=C11701, METLIN ID=69165 ] 81886-52-4 UK-47265 - 384.0498 4.421 58.17 C11701 (383.0425, 7370.46)(384.0457, 1734.29) FindByMolecularFeature C13 H12 Cl2 N6 O 1
UK-47265 -4.557 UK-47265 [ C13 H12 Cl2 N6 O, overall=55.58, db=55.58, CAS ID=81886-52-4, KEGG ID=C11701, METLIN ID=69165 ] 81886-52-4 UK-47265 -4.557 - 384.0507 4.557 55.58 C11701 (383.0435, 6025.2)(384.0478, 1193.13) FindByMolecularFeature C13 H12 Cl2 N6 O 1
UK-47265 -4.806 UK-47265 [ C13 H12 Cl2 N6 O, overall=58.21, db=58.21, CAS ID=81886-52-4, KEGG ID=C11701, METLIN ID=69165 ] 81886-52-4 UK-47265 -4.806 - 384.0506 4.806 58.21 C11701 (383.0433, 5987.01)(384.0469, 1032.11) FindByMolecularFeature C13 H12 Cl2 N6 O 1
Uncarine D Uncarine D [ C21 H24 N2 O4, overall=67.29, db=67.29, CAS ID=4697-68-1, KEGG ID=C17596, METLIN ID=71802 ] 4697-68-1 Uncarine D + 368.174 5.348 67.29 C17596 (369.1813, 4142.58)(370.1847, 1491.56) FindByMolecularFeature C21 H24 N2 O4 1
undecanal undecanal [ C11 H22 O, overall=56.60, db=56.60, Lipid ID=LMFA06000064, METLIN ID=75342 ] undecanal - 170.1667 9.75 56.6 (169.1594, 758.76)(215.165, 2628.63)(216.1675, 1089.61) FindByMolecularFeature C11 H22 O 1 LMFA06000064
Undecanedioic acid -6.945 Undecanedioic acid [ C11 H20 O4, overall=40.71, db=40.71, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ] 1852-04-6 Undecanedioic acid -6.945 - 216.1357 6.945 40.71 (491.2849, 1336.76)(215.1287, 769.18) FindByMolecularFeature C11 H20 O4 1 HMDB00888 LMFA01170007
Uniconazole P Uniconazole P [ C15 H18 Cl N3 O, overall=47.57, db=47.57, CAS ID=83657-17-4, KEGG ID=C18494, METLIN ID=72300 ] 83657-17-4 Uniconazole P + 309.126 3.941 47.57 C18494 (292.121, 2672.42)(310.1351, 2004.87) FindByMolecularFeature C15 H18 Cl N3 O 1
Uplandicine +6.111 Uplandicine [ C17 H27 N O7, overall=63.42, db=63.42, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ] 74202-10-1 Uplandicine +6.111 + 357.1798 6.111 63.42 C10412 (380.1703, 2281.84)(358.1867, 5723.26)(359.1922, 1628.79) FindByMolecularFeature C17 H27 N O7 1
URB602 +6.918 URB602 [ C19 H21 N O2, overall=42.71, db=42.71, CAS ID=565460-15-3, METLIN ID=45062 ] 565460-15-3 URB602 +6.918 + 295.1557 6.918 42.71 (613.3, 2525.91)(296.1633, 6003.46) FindByMolecularFeature C19 H21 N O2 1
Urdamycin A Urdamycin A [ C43 H56 O17, overall=47.18, db=47.18, CAS ID=, KEGG ID=C12413, METLIN ID=63804 ] Urdamycin A - 890.3572 0.891 47.18 C12413 (889.3499, 3715.5)(890.3507, 3895.66)(891.3463, 3349.37) FindByMolecularFeature C43 H56 O17 1
Ursiniolide A Ursiniolide A [ C22 H28 O7, overall=76.01, db=76.01, CAS ID=52677-96-0, KEGG ID=C09572, METLIN ID=67814 ] 52677-96-0 Ursiniolide A + 421.2095 4.997 76.01 C09572 (422.2168, 6123.87)(423.2202, 1852.9) FindByMolecularFeature C22 H28 O7 1
Ursiniolide A +5.2 Ursiniolide A [ C22 H28 O7, overall=81.92, db=81.92, CAS ID=52677-96-0, KEGG ID=C09572, METLIN ID=67814 ] 52677-96-0 Ursiniolide A +5.2 + 421.2101 5.2 81.92 C09572 (422.2174, 8077.79)(423.2202, 2056.84) FindByMolecularFeature C22 H28 O7 1
Ursodeoxycholic acid 3-sulfate +7.873 Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=90.33, db=90.33, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate +7.873 + 472.2496 7.873 90.33 (495.2398, 2818.78)(490.2833, 20314.38)(491.2886, 6239.26)(492.2875, 2113.34) FindByMolecularFeature C24 H40 O7 S 1 LMST05020033
Ursodeoxycholic acid 3-sulfate +8.216 Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=53.53, db=53.53, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate +8.216 + 489.2753 8.216 53.53 (490.2826, 4544.98)(491.2919, 1667.42) FindByMolecularFeature C24 H40 O7 S 1 LMST05020033
Usaramine Usaramine [ C18 H25 N O6, overall=30.85, db=30.85, CAS ID=15503-87-4, KEGG ID=C10413, METLIN ID=68317 ] 15503-87-4 Usaramine + 351.1647 4.183 30.85 C10413 (352.171, 1532.56)(369.1994, 1911.88) FindByMolecularFeature C18 H25 N O6 1
Val Ala Ala Val Ala Ala [ C11 H21 N3 O4, overall=22.57, db=22.57, METLIN ID=21147 ] Val Ala Ala + 259.1513 3.893 22.57 (282.1434, 2140.66)(260.1575, 3128.85) FindByMolecularFeature C11 H21 N3 O4 1
Val Arg +1.62 Val Arg [ C11 H23 N5 O3, overall=47.61, db=47.61, METLIN ID=23912 ] Val Arg +1.62 + 273.179 1.62 47.61 (296.1664, 3214.24)(274.1874, 4438.49) FindByMolecularFeature C11 H23 N5 O3 1
Val Arg Pro Val Arg Pro [ C16 H30 N6 O4, overall=41.61, db=41.61, METLIN ID=23376 ] Val Arg Pro + 353.2034 1.623 41.61 (354.2084, 3416.14)(371.2391, 6625.66)(372.2311, 1846.63) FindByMolecularFeature C16 H30 N6 O4 1
Val Arg Pro +4.111 Val Arg Pro [ C16 H30 N6 O4, overall=73.28, db=73.28, METLIN ID=23376 ] Val Arg Pro +4.111 + 370.2325 4.111 73.28 (371.2397, 4641.3)(372.2431, 1310.7) FindByMolecularFeature C16 H30 N6 O4 1
Val Arg Tyr Val Arg Tyr [ C20 H32 N6 O5, overall=60.98, db=60.98, METLIN ID=21645 ] Val Arg Tyr - 436.2397 12.18 60.98 (435.2325, 6372.35)(436.236, 1565.05) FindByMolecularFeature C20 H32 N6 O5 1
Val Asn Gly +1.126 Val Asn Gly [ C11 H20 N4 O5, overall=58.39, db=58.39, METLIN ID=15916 ] Val Asn Gly +1.126 + 288.1435 1.126 58.39 (289.1508, 13821.92)(290.1579, 3449.9)(291.1427, 1670.31) FindByMolecularFeature C11 H20 N4 O5 1
Val Asn Leu Val Asn Leu [ C15 H28 N4 O5, overall=47.23, db=47.23, METLIN ID=19089 ] Val Asn Leu + 344.2063 3.407 47.23 (367.1954, 1283.11)(345.2136, 2619.64) FindByMolecularFeature C15 H28 N4 O5 1
Val Asn Leu +4.71 Val Asn Leu [ C15 H28 N4 O5, overall=45.90, db=45.90, METLIN ID=19089 ] Val Asn Leu +4.71 + 344.2069 4.71 45.9 (367.1966, 1690.46)(345.214, 5733.0) FindByMolecularFeature C15 H28 N4 O5 1
Val Asp Arg Val Asp Arg [ C15 H28 N6 O6, overall=69.29, db=69.29, METLIN ID=17838 ] Val Asp Arg - 388.2079 7.447 69.29 (387.2006, 2584.62)(388.2017, 718.42) FindByMolecularFeature C15 H28 N6 O6 1
Val Asp His Val Asp His [ C15 H23 N5 O6, overall=42.92, db=42.92, METLIN ID=22671 ] Val Asp His + 369.1634 6.684 42.92 (392.1521, 1520.85)(370.1708, 2781.9) FindByMolecularFeature C15 H23 N5 O6 1
Val Asp Trp Val Asp Trp [ C20 H26 N4 O6, overall=50.13, db=50.13, METLIN ID=23096 ] Val Asp Trp + 435.2155 5.434 50.13 (436.2227, 8993.94)(437.226, 2780.47) FindByMolecularFeature C20 H26 N4 O6 1
Val Glu Gln Val Glu Gln [ C15 H26 N4 O7, overall=47.48, db=47.48, METLIN ID=18810 ] Val Glu Gln + 374.1822 3.367 47.48 (375.1894, 2596.77)(376.184, 1416.58) FindByMolecularFeature C15 H26 N4 O7 1
Val Glu Gln +3.561 Val Glu Gln [ C15 H26 N4 O7, overall=83.42, db=83.42, METLIN ID=18810 ] Val Glu Gln +3.561 + 374.1804 3.561 83.42 (375.1877, 10853.66)(376.1894, 1845.95) FindByMolecularFeature C15 H26 N4 O7 1
Val Glu Gln +3.657 Val Glu Gln [ C15 H26 N4 O7, overall=66.15, db=66.15, METLIN ID=18810 ] Val Glu Gln +3.657 + 374.1808 3.657 66.15 (375.188, 6607.8)(376.1919, 1917.4) FindByMolecularFeature C15 H26 N4 O7 1
Val Gly Ile +3.672 Val Gly Ile [ C13 H25 N3 O4, overall=80.19, db=80.19, METLIN ID=21121 ] Val Gly Ile +3.672 + 287.1848 3.672 80.19 (288.1921, 7330.17)(289.196, 1443.52) FindByMolecularFeature C13 H25 N3 O4 1
Val His Asp Val His Asp [ C15 H23 N5 O6, overall=73.97, db=73.97, METLIN ID=22366 ] Val His Asp + 369.1638 1.293 73.97 (370.1711, 5577.1)(371.1771, 1252.39) FindByMolecularFeature C15 H23 N5 O6 1
Val Ile His Val Ile His [ C17 H29 N5 O4, overall=43.04, db=43.04, METLIN ID=21825 ] Val Ile His + 367.2221 4.035 43.04 (368.2294, 6130.69)(369.2384, 2417.84) FindByMolecularFeature C17 H29 N5 O4 1
Val Ile Ser Val Ile Ser [ C14 H27 N3 O5, overall=57.25, db=57.25, METLIN ID=18730 ] Val Ile Ser + 317.1948 3.444 57.25 (318.2021, 6603.03)(319.2024, 1973.14) FindByMolecularFeature C14 H27 N3 O5 1
Val Ile Ser -3.428 Val Ile Ser [ C14 H27 N3 O5, overall=81.65, db=81.65, METLIN ID=18730 ] Val Ile Ser -3.428 - 317.1941 3.428 81.65 (316.1869, 6481.55)(317.189, 1005.87) FindByMolecularFeature C14 H27 N3 O5 1
Val Ile Val Val Ile Val [ C16 H31 N3 O4, overall=47.62, db=47.62, METLIN ID=21230 ] Val Ile Val + 329.2309 5.143 47.62 (352.2183, 1213.3)(330.2387, 2241.37) FindByMolecularFeature C16 H31 N3 O4 1
Val Leu Asp Val Leu Asp [ C15 H27 N3 O6, overall=56.92, db=56.92, METLIN ID=20484 ] Val Leu Asp - 345.1895 3.324 56.92 (344.1822, 4213.67)(345.1843, 1851.89) FindByMolecularFeature C15 H27 N3 O6 1
Val Leu Asp -3.858 Val Leu Asp [ C15 H27 N3 O6, overall=71.68, db=71.68, METLIN ID=20484 ] Val Leu Asp -3.858 - 345.1889 3.858 71.68 (344.1816, 5115.46)(345.184, 1249.4) FindByMolecularFeature C15 H27 N3 O6 1
Val Leu Asp -4.065 Val Leu Asp [ C15 H27 N3 O6, overall=42.42, db=42.42, METLIN ID=20484 ] Val Leu Asp -4.065 - 345.1886 4.065 42.42 (344.1814, 2159.12)(345.1817, 884.65) FindByMolecularFeature C15 H27 N3 O6 1
Val Leu Leu Val Leu Leu [ C17 H33 N3 O4, overall=60.18, db=60.18, METLIN ID=17656 ] Val Leu Leu + 343.2464 5.619 60.18 (366.2345, 1229.94)(344.2538, 5896.52)(345.253, 1656.15) FindByMolecularFeature C17 H33 N3 O4 1
Val Lys Val Lys [ C11 H23 N3 O3, overall=34.46, db=34.46, METLIN ID=23854 ] Val Lys + 245.1725 0.941 34.46 (268.1628, 2257.93)(246.1793, 5305.73) FindByMolecularFeature C11 H23 N3 O3 1
Val Lys +1.168 Val Lys [ C11 H23 N3 O3, overall=46.75, db=46.75, METLIN ID=23854 ] Val Lys +1.168 + 245.1738 1.168 46.75 (268.1665, 1968.7)(246.1806, 6428.66)(247.1795, 1780.21) FindByMolecularFeature C11 H23 N3 O3 1
Val Lys +1.661 Val Lys [ C11 H23 N3 O3, overall=34.24, db=34.24, METLIN ID=23854 ] Val Lys +1.661 + 245.1757 1.661 34.24 (268.1651, 2299.83)(246.1827, 2116.0) FindByMolecularFeature C11 H23 N3 O3 1
Val Lys Ile Val Lys Ile [ C17 H34 N4 O4, overall=82.52, db=82.52, METLIN ID=23133 ] Val Lys Ile + 358.2576 3.133 82.52 (359.2649, 19571.42)(360.2677, 4562.98) FindByMolecularFeature C17 H34 N4 O4 1
Val Lys Ile +3.216 Val Lys Ile [ C17 H34 N4 O4, overall=77.81, db=77.81, METLIN ID=23133 ] Val Lys Ile +3.216 + 358.258 3.216 77.81 (359.2653, 7315.69)(360.2684, 1941.0) FindByMolecularFeature C17 H34 N4 O4 1
Val Lys Ile +3.264 Val Lys Ile [ C17 H34 N4 O4, overall=84.27, db=84.27, METLIN ID=23133 ] Val Lys Ile +3.264 + 358.2577 3.264 84.27 (359.2649, 23939.45)(360.2681, 5226.32) FindByMolecularFeature C17 H34 N4 O4 1
Val Lys Ile +3.948 Val Lys Ile [ C17 H34 N4 O4, overall=81.16, db=81.16, METLIN ID=23133 ] Val Lys Ile +3.948 + 358.2575 3.948 81.16 (359.2647, 6436.73)(360.2679, 1545.92) FindByMolecularFeature C17 H34 N4 O4 1
Val Lys Lys Val Lys Lys [ C17 H35 N5 O4, overall=59.62, db=59.62, METLIN ID=23359 ] Val Lys Lys + 395.2504 7.786 59.62 (396.2577, 3259.95)(397.2606, 1488.77) FindByMolecularFeature C17 H35 N5 O4 1
Val Lys Ser Val Lys Ser [ C14 H28 N4 O5, overall=44.47, db=44.47, METLIN ID=23453 ] Val Lys Ser + 372.1992 3.967 44.47 (355.1962, 5572.8)(373.2062, 4950.67)(374.2072, 1300.16) FindByMolecularFeature C14 H28 N4 O5 1
Val Phe Tyr Val Phe Tyr [ C23 H29 N3 O5, overall=68.45, db=68.45, METLIN ID=20344 ] Val Phe Tyr + 444.2389 10.004 68.45 (445.2461, 4747.77)(446.2489, 1637.11) FindByMolecularFeature C23 H29 N3 O5 1
Val Pro Phe Val Pro Phe [ C19 H27 N3 O4, overall=24.36, db=24.36, METLIN ID=20955 ] Val Pro Phe + 361.2002 4.796 24.36 (362.2074, 3329.03)(363.2008, 1890.81) FindByMolecularFeature C19 H27 N3 O4 1
Val Pro Pro Val Pro Pro [ C15 H25 N3 O4, overall=48.97, db=48.97, METLIN ID=21255 ] Val Pro Pro + 333.1674 4.058 48.97 (334.1747, 3967.03)(335.1725, 1809.65) FindByMolecularFeature C15 H25 N3 O4 1
Val Ser Phe Val Ser Phe [ C17 H25 N3 O5, overall=46.55, db=46.55, METLIN ID=22233 ] Val Ser Phe + 329.1949 1.399 46.55 (352.1861, 2482.11)(347.2268, 2321.7) FindByMolecularFeature C17 H25 N3 O5 1
Val Trp Asp Val Trp Asp [ C20 H26 N4 O6, overall=81.31, db=81.31, METLIN ID=16277 ] Val Trp Asp + 435.2109 1.637 81.31 (436.2181, 8780.71)(437.2213, 2079.33) FindByMolecularFeature C20 H26 N4 O6 1
Val Tyr +1.396 Val Tyr [ C14 H20 N2 O4, overall=46.63, db=46.63, METLIN ID=23812 ] Val Tyr +1.396 + 280.1427 1.396 46.63 (281.1501, 5546.2)(298.176, 2160.16) FindByMolecularFeature C14 H20 N2 O4 1
Val Tyr +3.364 Val Tyr [ C14 H20 N2 O4, overall=47.35, db=47.35, METLIN ID=23812 ] Val Tyr +3.364 + 280.1428 3.364 47.35 (281.1506, 3994.69)(298.1764, 7732.97) FindByMolecularFeature C14 H20 N2 O4 1
Val Tyr +3.897 Val Tyr [ C14 H20 N2 O4, overall=85.08, db=85.08, METLIN ID=23812 ] Val Tyr +3.897 + 280.143 3.897 85.08 (303.1362, 1599.21)(298.1765, 16403.35)(299.179, 2956.07) FindByMolecularFeature C14 H20 N2 O4 1
Val Tyr +3.898 Val Tyr [ C14 H20 N2 O4, overall=68.20, db=68.20, METLIN ID=23812 ] Val Tyr +3.898 + 297.169 3.898 68.2 (298.1763, 6166.42)(299.1699, 1197.72) FindByMolecularFeature C14 H20 N2 O4 1
Val Tyr +4.869 Val Tyr [ C14 H20 N2 O4, overall=71.17, db=71.17, METLIN ID=23812 ] Val Tyr +4.869 + 297.1693 4.869 71.17 (298.1766, 6635.22)(299.1786, 1693.68) FindByMolecularFeature C14 H20 N2 O4 1
Val Tyr His -6.728 Val Tyr His [ C20 H27 N5 O5, overall=50.06, db=50.06, METLIN ID=17347 ] Val Tyr His -6.728 - 417.2037 6.728 50.06 (416.1965, 3710.85)(417.1992, 1498.42) FindByMolecularFeature C20 H27 N5 O5 1
Val Val +1.391 Val Val [ C10 H20 N2 O3, overall=64.43, db=64.43, METLIN ID=23988 ] Val Val +1.391 + 216.1466 1.391 64.43 (217.1539, 26169.99)(218.153, 4379.92) FindByMolecularFeature C10 H20 N2 O3 1
Val Val +1.627 Val Val [ C10 H20 N2 O3, overall=37.50, db=37.50, METLIN ID=23988 ] Val Val +1.627 + 234.1571 1.627 37.5 (217.1531, 2791.73)(235.1655, 1591.25) FindByMolecularFeature C10 H20 N2 O3 1
Val Val +1.884 Val Val [ C10 H20 N2 O3, overall=77.41, db=77.41, METLIN ID=23988 ] Val Val +1.884 + 216.1479 1.884 77.41 (217.1552, 8877.69)(218.1577, 1573.73) FindByMolecularFeature C10 H20 N2 O3 1
Val Val +3.32 Val Val [ C10 H20 N2 O3, overall=81.66, db=81.66, METLIN ID=23988 ] Val Val +3.32 + 216.148 3.32 81.66 (217.1553, 12986.49)(218.1564, 1538.16) FindByMolecularFeature C10 H20 N2 O3 1
Val Val +3.619 Val Val [ C10 H20 N2 O3, overall=79.04, db=79.04, METLIN ID=23988 ] Val Val +3.619 + 216.1483 3.619 79.04 (217.1555, 12949.2)(218.1561, 1680.83) FindByMolecularFeature C10 H20 N2 O3 1
Val Val Thr Val Val Thr [ C14 H27 N3 O5, overall=35.89, db=35.89, METLIN ID=19584 ] Val Val Thr + 317.1976 1.623 35.89 (340.1863, 2292.67)(318.2058, 2065.76) FindByMolecularFeature C14 H27 N3 O5 1
Valeroidine Valeroidine [ C13 H23 N O3, overall=79.66, db=79.66, CAS ID=490-96-0, KEGG ID=C10869, METLIN ID=68643 ] 490-96-0 Valeroidine + 241.1684 5.32 79.66 C10869 (242.1757, 10258.36)(243.1779, 1951.97) FindByMolecularFeature C13 H23 N O3 1
Valiolone -1.007 Valiolone [ C7 H12 O6, overall=83.99, db=83.99, KEGG ID=C12113, METLIN ID=69312 ] Valiolone -1.007 - 192.0633 1.007 83.99 C12113 (191.056, 14104.19)(192.06, 1486.76) FindByMolecularFeature C7 H12 O6 1
Valiolone -1.048 Valiolone [ C7 H12 O6, overall=47.58, db=47.58, KEGG ID=C12113, METLIN ID=69312 ] Valiolone -1.048 - 192.0634 1.048 47.58 C12113 (191.0562, 2283.82)(251.0769, 1240.67)(237.0617, 1561.11) FindByMolecularFeature C7 H12 O6 1
Valiolone -1.22 Valiolone [ C7 H12 O6, overall=47.04, db=47.04, KEGG ID=C12113, METLIN ID=69312 ] Valiolone -1.22 - 192.063 1.22 47.04 C12113 (191.0558, 1915.28)(251.0769, 2154.47) FindByMolecularFeature C7 H12 O6 1
Vasicinone Vasicinone [ C11 H10 N2 O2, overall=84.63, db=84.63, CAS ID=486-64-6, KEGG ID=C10744, METLIN ID=68544 ] 486-64-6 Vasicinone + 224.0564 3.831 84.63 C10744 (225.0636, 59577.24)(226.0672, 5976.1) FindByMolecularFeature C11 H10 N2 O2 1
Vat Yellow 4 Vat Yellow 4 [ C24 H12 O2, overall=46.81, db=46.81, CAS ID=128-66-5, KEGG ID=C19545, METLIN ID=73222 ] 128-66-5 Vat Yellow 4 + 332.0832 5.3 46.81 C19545 (355.0722, 2430.7)(333.0905, 5315.18) FindByMolecularFeature C24 H12 O2 1
Verapamil Verapamil [ C27 H38 N2 O4, overall=98.74, db=98.74, CAS ID=52-53-9, KEGG ID=C07188, METLIN ID=3009, HMP ID=HMDB01850 ] 52-53-9 Verapamil + 454.2834 8.186 98.74 C07188 (477.2731, 7077.43)(478.2763, 2634.6)(455.2906, 2331298.2)(456.2945, 664469.3)(457.2971, 116798.8)(458.2991, 14599.61)(459.3018, 827.2) FindByMolecularFeature C27 H38 N2 O4 1 HMDB01850
Vernodalol Vernodalol [ C20 H24 O8, overall=70.32, db=70.32, CAS ID=65388-17-2, KEGG ID=C09577, METLIN ID=67819 ] 65388-17-2 Vernodalol - 392.1452 6.439 70.32 C09577 (391.1379, 2811.82)(392.1424, 745.58) FindByMolecularFeature C20 H24 O8 1
Vernoflexuoside Vernoflexuoside [ C21 H28 O8, overall=29.23, db=29.23, CAS ID=57576-33-7, KEGG ID=C09579, METLIN ID=67821 ] 57576-33-7 Vernoflexuoside + 408.1755 1.345 29.23 C09579 (431.1651, 1788.43)(409.1827, 2764.45) FindByMolecularFeature C21 H28 O8 1
Vernolate Vernolate [ C10 H21 N O S, overall=40.75, db=40.75, CAS ID=1929-77-7, KEGG ID=C19097, METLIN ID=72839 ] 1929-77-7 Vernolate + 203.1344 1.436 40.75 C19097 (226.1215, 2542.88)(204.1429, 4536.29) FindByMolecularFeature C10 H21 N O S 1
Verrucarin A Verrucarin A [ C27 H34 O9, overall=23.83, db=23.83, CAS ID=3148-09-2, KEGG ID=C09746, METLIN ID=67920 ] 9/2/3148 Verrucarin A + 502.2171 3.662 23.83 C09746 (525.2055, 2373.2)(503.2256, 2352.94) FindByMolecularFeature C27 H34 O9 1
Viloxazine +1.615 Viloxazine [ C13 H19 N O3, overall=46.03, db=46.03, CAS ID=46817-91-8, KEGG ID=D08673, METLIN ID=85031 ] 46817-91-8 Viloxazine +1.615 + 237.1358 1.615 46.03 D08673 (260.1251, 74810.64)(255.1686, 1359.7) FindByMolecularFeature C13 H19 N O3 1
Viloxazine +4.195 Viloxazine [ C13 H19 N O3, overall=63.67, db=63.67, CAS ID=46817-91-8, KEGG ID=D08673, METLIN ID=85031 ] 46817-91-8 Viloxazine +4.195 + 254.1635 4.195 63.67 D08673 (255.1708, 3993.63)(256.1731, 1156.37) FindByMolecularFeature C13 H19 N O3 1
Vinblastine Vinblastine [ C46 H58 N4 O9, overall=29.74, db=29.74, CAS ID=865-21-4, KEGG ID=C07201, METLIN ID=601 ] 865-21-4 Vinblastine + 810.4231 0.901 29.74 C07201 (811.4304, 4795.16)(812.4145, 4003.84)(813.4288, 3425.41) FindByMolecularFeature C46 H58 N4 O9 1
Volkenin +1.397 Volkenin [ C12 H17 N O7, overall=44.61, db=44.61, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ] 66575-40-4 Volkenin +1.397 + 287.1011 1.397 44.61 C08344 (288.1087, 3790.93)(305.1343, 1923.53) FindByMolecularFeature C12 H17 N O7 1
V-PYRRO/NO +0.919 V-PYRRO/NO [ C6 H11 N3 O2, overall=44.52, db=44.52, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +0.919 + 157.0858 0.919 44.52 (158.0906, 1860.21)(175.1197, 206400.31) FindByMolecularFeature C6 H11 N3 O2 1
V-PYRRO/NO +1.248 V-PYRRO/NO [ C6 H11 N3 O2, overall=86.65, db=86.65, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +1.248 + 157.0856 1.248 86.65 (158.0928, 37848.55)(159.0957, 3013.93) FindByMolecularFeature C6 H11 N3 O2 1
W123 +3.614 W123 [ C17 H26 N2 O3, overall=80.96, db=80.96, METLIN ID=64710 ] W123 +3.614 + 323.2209 3.614 80.96 (324.2281, 8300.05)(325.23, 1936.76) FindByMolecularFeature C17 H26 N2 O3 1
W123 +4.52 W123 [ C17 H26 N2 O3, overall=99.23, db=99.23, METLIN ID=64710 ] W123 +4.52 + 306.1946 4.52 99.23 (307.2019, 55951.86)(308.205, 11648.69)(309.2062, 1663.77) FindByMolecularFeature C17 H26 N2 O3 1
W123 +4.797 W123 [ C17 H26 N2 O3, overall=68.59, db=68.59, METLIN ID=64710 ] W123 +4.797 + 306.1949 4.797 68.59 (307.2022, 7907.02)(308.202, 2109.22) FindByMolecularFeature C17 H26 N2 O3 1
W123 +5.333 W123 [ C17 H26 N2 O3, overall=91.35, db=91.35, METLIN ID=64710 ] W123 +5.333 + 306.1944 5.333 91.35 (307.2017, 62415.92)(308.2079, 12356.22)(309.2077, 2250.55) FindByMolecularFeature C17 H26 N2 O3 1
W123 +5.379 W123 [ C17 H26 N2 O3, overall=99.30, db=99.30, METLIN ID=64710 ] W123 +5.379 + 306.1946 5.379 99.3 (307.2019, 59692.96)(308.2053, 11806.33)(309.2076, 1992.93) FindByMolecularFeature C17 H26 N2 O3 1
W123 -7.532 W123 [ C17 H26 N2 O3, overall=76.52, db=76.52, METLIN ID=64710 ] W123 -7.532 - 352.1987 7.532 76.52 (351.1915, 2345.29)(352.1947, 592.59) FindByMolecularFeature C17 H26 N2 O3 1
W146 W146 [ C16 H27 N2 O4 P, overall=69.40, db=69.40, METLIN ID=45167 ] W146 + 359.195 4.678 69.4 (360.2023, 12200.78)(361.2053, 2602.66) FindByMolecularFeature C16 H27 N2 O4 P 1
WZ811 WZ811 [ C18 H18 N4, overall=81.07, db=81.07, CAS ID=55778-02-4, METLIN ID=45578 ] 55778-02-4 WZ811 - 336.1591 5.032 81.07 (335.1518, 3035.89)(336.1563, 680.63) FindByMolecularFeature C18 H18 N4 1
WZ811 -5.52 WZ811 [ C18 H18 N4, overall=76.60, db=76.60, CAS ID=55778-02-4, METLIN ID=45578 ] 55778-02-4 WZ811 -5.52 - 336.1597 5.52 76.6 (335.1524, 3812.51)(336.1562, 670.42) FindByMolecularFeature C18 H18 N4 1
Xanthosine -3.197 Xanthosine [ C10 H12 N4 O6, overall=60.05, db=60.05, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine -3.197 - 284.0763 3.197 60.05 C01762 (283.0691, 4001.84)(284.0713, 1195.32) FindByMolecularFeature C10 H12 N4 O6 1 HMDB00299
Xeniasterol-b Xeniasterol-b [ C30 H50 O5, overall=28.52, db=28.52, Lipid ID=LMST01031063, METLIN ID=84013 ] Xeniasterol-b + 473.3421 13.714 28.52 (491.3765, 3164.88)(964.7121, 1054.65) FindByMolecularFeature C30 H50 O5 1 LMST01031063
Xipamide Xipamide [ C15 H15 Cl N2 O4 S, overall=68.00, db=68.00, CAS ID=14293-44-8, METLIN ID=3039 ] 14293-44-8 Xipamide - 414.0652 5.169 68 (413.058, 5085.11)(414.0608, 1062.19)(415.0557, 3454.99)(416.0599, 397.0)(417.068, 1131.45) FindByMolecularFeature C15 H15 Cl N2 O4 S 1
Xylobiose -1.041 Xylobiose [ C10 H18 O9, overall=56.84, db=56.84, CAS ID=6860-47-5, KEGG ID=C01630, METLIN ID=65624 ] 6860-47-5 Xylobiose -1.041 - 282.0935 1.041 56.84 C01630 (281.0871, 2192.39)(341.1072, 5580.28)(342.1085, 1132.9) FindByMolecularFeature C10 H18 O9 1
Yellow AB +1.263 Yellow AB [ C16 H13 N3, overall=71.90, db=71.90, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ] 85-84-7 Yellow AB +1.263 + 269.0935 1.263 71.9 C19552 (270.1008, 14395.19)(271.0928, 2812.97) FindByMolecularFeature C16 H13 N3 1
Yellow AB +1.393 Yellow AB [ C16 H13 N3, overall=23.64, db=23.64, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ] 85-84-7 Yellow AB +1.393 + 247.1136 1.393 23.64 C19552 (270.103, 14495.58)(248.1205, 5646.68)(249.1174, 1769.99) FindByMolecularFeature C16 H13 N3 1
YM-53601 YM-53601 [ C21 H21 F N2 O, overall=26.84, db=26.84, CAS ID=182959-33-7, METLIN ID=45622 ] 182959-33-7 YM-53601 + 336.1661 3.411 26.84 (354.2018, 1979.32)(673.3378, 3974.55) FindByMolecularFeature C21 H21 F N2 O 1
YS121 YS121 [ C20 H26 Cl N3 O2 S, overall=47.61, db=47.61, CAS ID=916482-17-2, METLIN ID=45585 ] 916482-17-2 YS121 + 407.1444 3.205 47.61 (430.1327, 2202.84)(408.1528, 1575.08) FindByMolecularFeature C20 H26 Cl N3 O2 S 1
Zalcitabine +0.946 Zalcitabine [ C9 H13 N3 O3, overall=47.10, db=47.10, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +0.946 + 211.0958 0.946 47.1 C07207 (212.1033, 7506.0)(229.1291, 2475.57)(423.1984, 1229.86) FindByMolecularFeature C9 H13 N3 O3 1
Zalcitabine +1.695 Zalcitabine [ C9 H13 N3 O3, overall=61.86, db=61.86, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +1.695 + 211.0956 1.695 61.86 C07207 (212.1031, 7844.56)(213.1111, 1444.41)(229.1278, 2734.52) FindByMolecularFeature C9 H13 N3 O3 1
Zalcitabine +3.067 Zalcitabine [ C9 H13 N3 O3, overall=40.63, db=40.63, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +3.067 + 211.0943 3.067 40.63 C07207 (212.1017, 14765.7)(229.1271, 2272.34) FindByMolecularFeature C9 H13 N3 O3 1
Zalcitabine +3.286 Zalcitabine [ C9 H13 N3 O3, overall=83.16, db=83.16, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +3.286 + 211.0961 3.286 83.16 C07207 (212.1033, 17409.16)(213.1045, 2125.51) FindByMolecularFeature C9 H13 N3 O3 1
Zaprinast +3.58 Zaprinast [ C13 H13 N5 O2, overall=76.95, db=76.95, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast +3.58 + 293.0884 3.58 76.95 (294.0956, 8904.6)(295.0966, 1793.13) FindByMolecularFeature C13 H13 N5 O2 1
Zephyramine +5.415 Zephyramine [ C17 H21 N O3, overall=63.32, db=63.32, KEGG ID=C12195, METLIN ID=69359 ] Zephyramine +5.415 + 287.1517 5.415 63.32 C12195 (288.159, 31651.5)(289.1598, 2938.08) FindByMolecularFeature C17 H21 N O3 1
Zephyramine +5.552 Zephyramine [ C17 H21 N O3, overall=51.64, db=51.64, KEGG ID=C12195, METLIN ID=69359 ] Zephyramine +5.552 + 287.1519 5.552 51.64 C12195 (288.1592, 19645.44)(289.166, 7445.48) FindByMolecularFeature C17 H21 N O3 1
Zinniol Zinniol [ C15 H22 O4, overall=25.83, db=25.83, CAS ID=17811-28-8, KEGG ID=C10840, METLIN ID=68621 ] 17811-28-8 Zinniol + 266.1496 0.88 25.83 C10840 (289.1383, 2934.99)(267.1574, 2122.25) FindByMolecularFeature C15 H22 O4 1
Zinnolide Zinnolide [ C15 H18 O5, overall=98.09, db=98.09, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ] 99257-12-2 Zinnolide + 295.1424 4.031 98.09 C09983 (296.1497, 54448.35)(297.1527, 9345.6)(298.1538, 2277.39) FindByMolecularFeature C15 H18 O5 1
Zinnolide +3.516 Zinnolide [ C15 H18 O5, overall=50.97, db=50.97, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ] 99257-12-2 Zinnolide +3.516 + 295.1426 3.516 50.97 C09983 (296.1499, 3691.76)(297.1549, 1744.99) FindByMolecularFeature C15 H18 O5 1
ZK118182 isopropyl ester +14.14 ZK118182 isopropyl ester [ C23 H37 Cl O5, overall=28.27, db=28.27, CAS ID=154927-31-8, METLIN ID=64834 ] 154927-31-8 ZK118182 isopropyl ester +14.14 + 428.2334 14.14 28.27 (429.2407, 2346.11)(430.2527, 1235.11) FindByMolecularFeature C23 H37 Cl O5 1
Zolpidem Metabolite II Zolpidem Metabolite II [ C19 H19 N3 O3, overall=99.43, db=99.43, CAS ID=109461-15-6, METLIN ID=3073 ] 109461-15-6 Zolpidem Metabolite II + 337.143 4.998 99.43 (338.1503, 130217.62)(339.1534, 27724.19)(340.1556, 3730.85) FindByMolecularFeature C19 H19 N3 O3 1
Zolpidem Metabolite II +5.914 Zolpidem Metabolite II [ C19 H19 N3 O3, overall=81.86, db=81.86, CAS ID=109461-15-6, METLIN ID=3073 ] 109461-15-6 Zolpidem Metabolite II +5.914 + 337.1429 5.914 81.86 (338.1502, 18493.24)(339.154, 4587.38) FindByMolecularFeature C19 H19 N3 O3 1
Zoxazolamine Zoxazolamine [ C7 H5 Cl N2 O, overall=47.61, db=47.61, CAS ID=61-80-3, KEGG ID=C13841, METLIN ID=44056 ] 61-80-3 Zoxazolamine - 232.0253 0.923 47.61 C13841 (231.02, 1383.85)(213.0072, 8913.98) FindByMolecularFeature C7 H5 Cl N2 O 1
Zuclopenthixol sulfoxide +1.593 Zuclopenthixol sulfoxide [ C22 H25 Cl N2 O2 S, overall=58.49, db=58.49, CAS ID=21642-93-3, METLIN ID=3110 ] 21642-93-3 Zuclopenthixol sulfoxide +1.593 + 438.1141 1.593 58.49 (439.1214, 10824.2)(440.1255, 2051.73) FindByMolecularFeature C22 H25 Cl N2 O2 S 1
Zuclopenthixol sulfoxide +1.636 Zuclopenthixol sulfoxide [ C22 H25 Cl N2 O2 S, overall=47.31, db=47.31, CAS ID=21642-93-3, METLIN ID=3110 ] 21642-93-3 Zuclopenthixol sulfoxide +1.636 + 416.1325 1.636 47.31 (439.1214, 6472.39)(434.1682, 1273.04) FindByMolecularFeature C22 H25 Cl N2 O2 S 1
Zwittermicin A Zwittermicin A [ C13 H28 N6 O8, overall=77.61, db=77.61, CAS ID=155547-95-8, KEGG ID=C15726, METLIN ID=71057 ] 155547-95-8 Zwittermicin A + 396.1972 3.239 77.61 C15726 (397.2045, 7179.34)(398.2054, 1517.79) FindByMolecularFeature C13 H28 N6 O8 1
METABOLITES_END
#END