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["Table S1. List of putatively annotated metabolites by GNPS library spectral matching and in-silico structure annotation tools"]
["ID","Priority*","Annotation tool","Adduct","Theoretical mass (m/z)","Experimental mass (m/z)","Mass accuracy (ppm)","Retention Time (min)","Formula","Name (Predicted)**","SMILES","InChIKey","Subclass***","Superclass***","Class***","AV****","MO****","MO+AV ****"]
[86,4,"Sirius","[M + Na]+",195.1355479,195.13699,7.390295402,17.63416748,"C10H20O2","decylate","CCCCCCCCCC(=O)O","GHVNFZFCNZKVNT-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,1,1]
[184,1,"GNPS","[M + H - H2O]+",213.1479722,213.148,0.130500873,18.40934445,"C12H22O4"," Dodecanedioic acid ","C(CCCCCC(=O)O)CCCCC(=O)O","TVIDDXQYHWJXFK-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,1,1]
[626,1,"GNPS","[M + H]+",256.2634907,256.264,1.987497268,30.0865,"C16H33NO"," Palmitamide ","CCCCCCCCCCCCCCCC(=O)N","HSEMFIZWXHQJAE-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,1,0]
[919,4,"Sirius","[M + H]+",275.2005561,275.20001,-1.984273184,16.19960022,"C18H26O2","null","CC12CCC3C(C1CCC2=O)CCC4=CCC(CC34)O","DYTDPYZVFJJKHJ-UHFFFAOYSA-N","Estrane steroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,1,0]
[1274,4,"Sirius","[M + H]+",293.2111208,293.211,-0.411839938,16.20043335,"C18H28O3","o-Phytodienoic acid","CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O","PMTMAFAPLCGXGK-UHFFFAOYSA-N","Eicosanoids","Lipids and lipid-like molecules","Fatty Acyls",1,1,1]
[1347,4,"Sirius","[M + H]+",295.2267708,295.22699,0.742411796,23.4168335,"C18H30O3","13-Kodda","CCCCCC(=O)C=CC=CCCCCCCCC(=O)O","JHXAZBBVQSRKJR-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,1,1]
[2667,4,"Sirius","[M + H]+",346.2587992,346.258,-2.308163277,16.17981668,"C18H35NO5","Octadecanoic acid, 10-hydroxy-9-nitro-","CCCCCCCCC(C(CCCCCCCC(=O)O)[N+](=O)[O-])O","VUWNNVXIDWRCNO-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,1,1]
[2720,4,"Sirius","[M + Na]+",348.2733787,348.27301,-1.058767086,17.67649943,"C17H35N5O","null","CCCCCCCCCCCCNC(=O)NNC1=NCCCN1","WQZLMBQRNGWLQA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,1,0]
[37,1,"GNPS","[M + H]+",181.1223058,181.122,-1.688099734,19.41447917,"C11H16O2","Dihydroactinidiolide","CC1(CCCC2(C1=CC(=O)O2)C)C","IMKHDCBNRDRUEB-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Benzofurans",0,1,1]
[38,4,"Sirius","[M + H]+",181.1223058,181.12199,-1.743311234,20.7275004,"C11H16O2","null","CC#CC1(C(=O)CCCC1(C)C)O","WTXRJRCEPGAFOE-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[39,4,"Sirius","[M + H]+",181.1223058,181.12199,-1.743311234,19.66766765,"C11H16O2","null","C=CC=CCCCCC=CC(=O)O","FTOYEHDTDKFJSE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[56,4,"Sirius","[M + H]+",188.0917339,188.091,-3.901813484,18.25233358,"C8H13NO4","ethyl 2-acetamido-3-oxobutanoate","CCOC(=O)C(C(=O)C)NC(=O)C","YUXXFBQECDBUIB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[63,4,"Sirius","[M + H]+",189.0757495,189.076,1.324948698,23.55616658,"C8H12O5","null","CC#CC(C(C(C(C=O)O)O)O)O","DKINLCOSMMXFCN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[68,4,"Sirius","[M + H]+",189.1273911,189.127,-2.068091811,28.33099975,"C13H16O","null","CC(=CCOCC1=CC=CC=C1)C=C","AFVSRNTUUNTTSC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[74,4,"Sirius","[M + H]+",191.1430412,191.14301,-0.16320764199999999,15.94131673,"C13H18O","null","CC=CC(=C)CC(=O)CC(=C)C=CC","LCBKSKYZOWNVNV-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[75,4,"Sirius","[M + H]+",191.1430412,191.14301,-0.16320764199999999,16.38121643,"C13H18O","null","C1C2CC34CC1(C3)CC(C2)(C4)CC=O","BVWPJBRTOJJCPE-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[97,4,"Sirius","[M + H]+",199.1328704,199.133,0.650640527,20.5030009,"C11H18O3","null","C(CCCC#CCO)CCCC(=O)O","SFVUSXDVRMJTFZ-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[136,4,"Sirius","[M + H]+",207.1743413,207.173,-6.474415102,26.92133382,"C14H22O","null","C=CC=CCCCCCCCC(=O)C=C","CXHLGAAANFEDBH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[138,4,"Sirius","[M + Na]+",207.1719334,207.173,5.148412197,27.29800008,"C12H24O","Dodecanone","CCCCCCCCCCC(=O)C","LSKONYYRONEBKA-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[145,4,"Sirius","[M + Na]+",209.1511979,209.153,8.615970127,16.05291647,"C11H22O2","null","CCCCCCCCC(CC=O)O","YUIYMKBNMCHOIV-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[169,4,"Sirius","[M + H]+",211.1328704,211.133,0.613660584,20.01833293,"C12H18O3","1,5,9-Cyclododecanetrione","C1CC(=O)CCCC(=O)CCCC(=O)C1","LPIYDQORFFTRDE-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[172,4,"Sirius","[M + H]+",211.1692559,211.16901,-1.164678473,13.95653382,"C13H22O2","2(1H)-Naphthalenone, octahydro-5-hydroxy-1,1,4a-trimethyl-","CC1(C2CCCC(C2(CCC1=O)C)O)C","YTUCVWKMVXAPFW-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[185,4,"Sirius","[M + H]+",213.1485205,213.14799,-2.488881082,19.3905009,"C12H20O3","10-Oxo-11-dodecenoic acid","C=CC(=O)CCCCCCCCC(=O)O","MFQPZQHGOUTVAB-UHFFFAOYSA-N","Medium-chain keto acids and derivatives","Organic acids and derivatives","Keto acids and derivatives",0,1,0]
[220,4,"Sirius","[M + H]+",219.1015703,219.10201,2.006791266,13.2489329,"C13H14O3","null","COC1=C(C=CC(=C1)C=CC=O)OCC=C","RKOJDTTXNIHDBO-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Cinnamaldehydes",0,1,1]
[242,4,"Sirius","[M + H]+",221.1536059,221.15401,1.827323864,27.7224996,"C14H20O2","null","C=CCC1CC(OC(=O)C1CC=C)CC=C","XCIYFMBPYQVCKM-UHFFFAOYSA-N","Delta valerolactones","Organoheterocyclic compounds","Lactones",0,1,0]
[246,4,"Sirius","[M + H]+",221.1899914,221.189,-4.482085456,15.15610047,"C15H24O","(+)-Preisocalamenediol","CC1=CCCC(=C)CC(=O)C(CC1)C(C)C","QTFJNWQFKJITEE-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,1,0]
[309,4,"Sirius","[M + H]+",228.2321905,228.23199,-0.878702411,27.70083415,"C14H29NO","N-isobutyl-decanamide","CCCCCCCCCC(=O)NCC(C)C","JIOJLCAPGHFHDI-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[316,1,"GNPS","[M + H]+",229.1434351,229.143,-1.898901559,19.73960167,"C12H20O4","Traumatic Acid - 40.0 eV","C(CCCCC(=O)O)CCC/C=C/C(=O)O","MAZWDMBCPDUFDJ-VQHVLOKHSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[325,4,"Sirius","[M + H]+",230.1750696,230.173,-8.991480321,18.0875,"C12H23NO3","Decanoylglycine","CCCCCCCCCC(=O)NCC(=O)O","WRRYZYASRAUROW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[369,4,"Sirius","[M + H]+",235.0964849,235.097,2.190891419,19.23533325,"C13H14O4","null","C1C(OC(=O)CC1=O)CCC2=CC=C(C=C2)O","UWMYWRLXWBVOKQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[375,4,"Sirius","[M + Na]+",235.166848,235.16901,9.193354175,19.78533325,"C13H24O2","null","CCCCCCCCC1CCC1C(=O)O","KOEKQAHENUFHGY-UHFFFAOYSA-N","Carboxylic acids","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[379,4,"Sirius","[M + H]+",235.2056415,235.20599,1.481884029,27.82166748,"C16H26O","null","C=CCCCCCC(=O)CCCCCCC#C","SEAGWDDHRVGPIZ-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[382,4,"Sirius","[M + H]+",235.2056415,235.20599,1.481884029,27.84066568,"C16H26O","hexadeca-11,13-diyn-1-ol","CCC#CC#CCCCCCCCCCCO","ZOCGQHMUEHNWPJ-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[400,4,"Sirius","[M + Na]+",237.1097271,237.112,9.585950943,13.18221638,"C11H18O4","null","CC(=CCCCCCC(=O)O)CC(=O)O","DRGHHIWJMBAABJ-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[417,4,"Sirius","[M + H]+",239.0913995,239.091,-1.671112672,18.32699992,"C12H14O5","null","CC=CC(=O)OCC=CC(=O)OC(=O)C=CC","ALJXKKPHEQSANF-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[513,4,"Sirius","[M + H]+",247.1328704,247.133,0.524268309,15.93570048,"C15H18O3","null","CC1=CCC(=O)C(=CC2C(CC1)C(=C)C(=O)O2)C","SSRIXHPLUYPDEB-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,1,1]
[517,4,"Sirius","[M + Na]+",247.2032335,247.205,7.145826339,28.11599935,"C15H28O","6,10-Dodecadien-3-ol, 3,7,11-trimethyl-","CCC(C)(CCC=C(C)CCC=C(C)C)O","NVBDKNOCHDZQJO-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,1,0]
[529,4,"Sirius","[M + H]+",248.0596585,248.05901,-2.614265049,23.528833,"C9H11ClFN3O2","null","C1COC(CN1C2=NC(=NC=C2F)Cl)CO","BMMKQXFFPDHAGL-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",0,1,0]
[633,4,"Sirius","[M + H]+",257.1019642,257.10199,0.100224817,18.203833,"C12H16O6","(3Z,5S,6R,9Z,11S,12R)-5,11-dihydroxy-6,12-dimethyl-1,7-dioxacyclododeca-3,9-diene-2,8-dione","CC1C(C=CC(=O)OC(C(C=CC(=O)O1)O)C)O","LYHFOAGYEICQQA-UHFFFAOYSA-N","Dicarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[669,1,"GNPS","[M + H]+",259.1903853,259.189,-5.344794725,27.10425,"C14H26O4"," Dibutyl adipate ","CCCCOC(=O)CCCCC(=O)OCCCC","XTJFFFGAUHQWII-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[670,1,"GNPS","[M + H]+",259.2056415,259.205,-2.474689917,28.04438888,"C18H26O","LU067903 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin|Tonalid|1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone","CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C","DNRJTBAOUJJKDY-UHFFFAOYSA-N","Unassigned","Benzenoids","Tetralins",0,1,0]
[744,4,"Sirius","[M + H]+",263.2369416,263.23599,-3.614931226,28.4400004,"C18H30O","null","CCCCCCCCCCC(=O)C=CC=CC=CC","KTEFGJAEYVQYFY-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[781,4,"Sirius","[M + Na]+",265.1774127,265.17899,5.94808812,29.21316732,"C14H26O3","Dodecanoic acid, 7-oxo-, ethyl ester","CCCCCC(=O)CCCCCC(=O)OCC","ZJBYNRAELGEYLE-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[891,1,"GNPS","[M + H]+",273.184906,273.185,0.344059886,27.34316667,"C18H24O2","EA066004 Galaxolidone|1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran-1-on","CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C","PGMHPYRIXBRRQD-UHFFFAOYSA-N","2-benzopyrans","Organoheterocyclic compounds","Benzopyrans",0,1,0]
[914,4,"Sirius","[M + H]+",275.1125289,275.11301,1.748677752,18.23533325,"C12H18O7","null","CC(=O)OC1CCC(C(C1O)OC(=O)C)OC(=O)C","NGRFHVRNGDATIZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[920,4,"Sirius","[M + Na]+",275.1981481,275.20001,6.76549394,19.278833,"C16H28O2","null","C1CC(CCCC(=C2CCCC(CCC2)O)C1)O","JOWPLYTZMVJMTG-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[921,1,"GNPS","[M + H - H2O]+",275.2000078,275.2,-0.02818314,21.23057302,"C18H28O3"," 9-OxoOTrE ","CC/C=C\\\\C/C=C\\\\C=C\\\\C(=O)CCCCCCCC(=O)O","ACHDMUPTZYZIGR-CUHSZNQNSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[922,4,"Sirius","[M + Na]+",275.1981481,275.20001,6.76549394,25.22383423,"C16H28O2","null","CCC=CCC=CCCCCCCCC(=O)OC","RGSXGYYSUSUUJV-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[924,4,"Sirius","[M + Na]+",275.1981481,275.20001,6.76549394,19.84233398,"C16H28O2","10-Hexadecynoic acid","CCCCCC#CCCCCCCCCC(=O)O","RRBRZNZKFJVWNW-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[967,4,"Sirius","[M + H]+",277.1798206,277.181,4.254880385,24.18550008,"C17H24O3","null","CCCCCCCC(=O)C=CC=CC=CC=CC(=O)O","UOJYCKCGGFDEDB-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[968,4,"Sirius","[M + H]+",277.1798206,277.181,4.254880385,26.90666707,"C17H24O3","ethyl 5-methyl-3-oxo-2-(2-phenylethyl)hexanoate","CCOC(=O)C(CCC1=CC=CC=C1)C(=O)CC(C)C","DODOUCUROIGMDA-UHFFFAOYSA-N","Beta-keto acids and derivatives","Organic acids and derivatives","Keto acids and derivatives",0,1,0]
[969,4,"Sirius","[M + H]+",277.1798206,277.18201,7.898680005,26.93833415,"C17H24O3","2,5-dimethyl-5-[(2-phenylpropan-2-yl)peroxy]hex-3-yn-2-ol","CC(C)(C#CC(C)(C)OOC(C)(C)C1=CC=CC=C1)O","JGBRZHRYFZWUTG-UHFFFAOYSA-N","Phenylpropanes","Benzenoids","Benzene and substituted derivatives",0,1,0]
[976,1,"GNPS","[M + H - H2O]+",277.2156578,277.216,1.234344338,25.9167,"C18H30O3"," 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid ","CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O","KLLGGGQNRTVBSU-FQSPHKRJSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[977,4,"Sirius","[M + Na]+",277.2137982,277.216,7.942542999,26.31649983,"C16H30O2","zoomarate","CCCCCCC=CCCCCCCCC(=O)O","SECPZKHBENQXJG-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1001,4,"Sirius","[M + H]+",279.1590852,279.159,-0.305145097,28.17916667,"C16H22O4","Hatcol DBP","CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","DOIRQSBPFJWKBE-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,1,0]
[1017,4,"Sirius","[M + H]+",280.2634907,280.263,-1.750769813,28.21833293,"C18H33NO","null","CCCCCCCCCCCC(=O)NC(CCC)C#C","WKNXEGCSQAGNCM-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1027,4,"Sirius","[M + H]+",281.1383497,281.138,-1.244015394,25.5525004,"C15H20O5","null","CC1=CC2C(C(C3C(O3)(CCC1O)C)O)C(=C)C(=O)O2","ZVUAJIRXPNJFFX-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,1,0]
[1100,4,"Sirius","[M + H]+",285.1696499,285.17001,1.262867719,18.74349975,"C15H24O5","(E)-4-oxopentadec-6-enedioic acid","C(CCCC=CCC(=O)CCC(=O)O)CCCC(=O)O","GTTYVSWOMXNJDO-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[1119,1,"GNPS","[M + H]+",287.055014,287.055,-0.048910487,14.05853917,"C15H10O6","Kaempferol","C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","IYRMWMYZSQPJKC-UHFFFAOYSA-N","Flavones","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[1120,4,"Sirius","[M + Na]+",287.0526061,287.05499,8.304666643,13.77534993,"C13H12O6","null","CC1=C(C(=O)C2=C(O1)C=C(C=C2OC)O)CC(=O)O","FTZSKUHNMVJOSE-UHFFFAOYSA-N","1-benzopyrans","Organoheterocyclic compounds","Benzopyrans",0,1,0]
[1215,4,"Sirius","[M + H]+",291.1954707,291.19601,1.852044607,22.31449992,"C18H26O3","null","CCCCCC#CC#CCC(=O)CCCCCCC(=O)O","ROWUUKHITMKKTC-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1217,4,"Sirius","[M + Na]+",291.1930628,291.19501,6.687078876,23.44099935,"C16H28O3","null","C#CCCC(CCCCCCCCCCC(=O)O)O","DNLHXABOBLHQOT-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1252,4,"Sirius","[M + H]+",293.1230936,293.12399,3.05809156,18.34349975,"C12H20O8","null","CC(CCC(=O)C)OC1C(C(C(C(O1)C(=O)O)O)O)O","USLGFVSKVXGNTA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[1276,1,"GNPS","[M + H]+",293.2111208,293.211,-0.411839938,21.42721355,"C18H28O3","NCGC00386020-01_C18H28O3_8-{(1S,5R)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid","CC\\\\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)\\\\C=C/C1=O","PMTMAFAPLCGXGK-TTXFDSJOSA-N","Eicosanoids","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1278,4,"Sirius","[M + Na]+",293.2087128,293.211,7.800457691,19.82899983,"C16H30O3","7-keto palmitic acid","CCCCCCCCCC(=O)CCCCCC(=O)O","BLGIAJAFLPDOCR-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1284,1,"GNPS","[M + H - H2O]+",293.2105724,293.211,1.458199044,22.23491667,"C18H30O4"," 9(S)-HpOTrE ","CC/C=C\\\\C/C=C\\\\C=C\\\\[C@H](CCCCCCCC(=O)O)OO","RWKJTIHNYSIIHW-MEBVTJQTSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1330,4,"Sirius","[M + H]+",295.1176143,295.11801,1.340833113,19.14066568,"C15H18O6","null","C=C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O","OQUXADKJMAIAFF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[1367,4,"Sirius","[M + Na]+",296.1832263,296.185,5.98833837,27.2224996,"C14H27NO4","null","CCCCOCCOCCOCCOCCCC#N","FEAUGFUJLJEBNW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[1405,4,"Sirius","[M + H]+",299.1125289,299.11301,1.60836869,21.32600098,"C14H18O7","null","CC1C(C(C(C(O1)OC2=CC=C(C=C2)C(=O)OC)O)O)O","ZNDWGXURYUDEAT-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[1408,4,"Sirius","[M + H]+",299.1125289,299.11301,1.60836869,23.48200073,"C14H18O7","null","COC1=CC(=CC(=C1OCCCC(=O)OC)OC)C(=O)O","JUJYJIZDKCWHCY-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,1,0]
[1475,1,"GNPS","[M + H]+",303.0499287,303.05,0.235406699,13.02652738,"C15H10O7","Quercetin","O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3","REFJWTPEDVJJIY-UHFFFAOYSA-N","Flavones","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[1483,1,"GNPS","M",303.0504777,303.05,-1.576281142,14.2187,"C15H11O7","PR303101 Delphinidin","OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C(O)=C1","JKHRCGUTYDNCLE-UHFFFAOYSA-O","Hydroxyflavonoids","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[1627,4,"Sirius","[M + H]+",309.116901,309.11801,3.587626616,17.47133382,"C11H15F3N4O3","null","C1=C(C=NN1CC(=O)O)NC(=O)NCCCCC(F)(F)F","FBJRSQHICOXQRH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[1635,4,"Sirius","[M + H]+",309.2060354,309.20499,-3.380851001,19.64499918,"C18H28O4","null","CCCCCC(C=CC1C=CC(=O)C1CCCCC(=O)O)O","OGEKOSALXFDTRZ-UHFFFAOYSA-N","Eicosanoids","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1642,4,"Sirius","[M + Na]+",309.2036274,309.20499,4.406655921,23.21700033,"C16H30O4","null","CC(CCCCCCCCC(C)OC(=O)C)OC(=O)C","UQUXUBVBIMQNKC-UHFFFAOYSA-N","Fatty alcohol esters","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1656,4,"Sirius","[M + H]+",310.1413249,310.14099,-1.079689595,17.50283407,"C17H18F3NO","Pulvules","CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F","RTHCYVBBDHJXIQ-UHFFFAOYSA-N","Trifluoromethylbenzenes","Benzenoids","Benzene and substituted derivatives",0,1,0]
[1672,4,"Sirius","[M + Na]+",311.0889916,311.08801,-3.155415729,19.61449992,"C16H16O5","(3,5-dimethoxyphenyl) 3-methoxybenzoate","COC1=CC=CC(=C1)C(=O)OC2=CC(=CC(=C2)OC)OC","QLKBWRARYDNAFI-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",0,1,0]
[1679,4,"Sirius","[M + H]+",311.1489144,311.14899,0.242893284,18.4775004,"C16H22O6","null","CC(=O)OCCCOC1=CC=C(C=C1)OCCCOC(=O)C","TXANFYAFZPHSDO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[1689,4,"Sirius","[M + Na]+",311.2192775,311.22101,5.566770701,19.27316692,"C16H32O4","null","C(CCCCC(CCCCCO)O)CCCCC(=O)O","PMSKSZKUYILUGQ-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1692,4,"Sirius","[M + Na]+",311.2192775,311.22101,5.566770701,19.88166707,"C16H32O4","Glycerides, C14-18","CCCCCCCCCCCCC(=O)OCC(CO)O","CLRCAFAXMVNJRH-UHFFFAOYSA-N","Monoradylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,1,0]
[1693,4,"Sirius","[M + H]+",311.2216854,311.22101,-2.170290496,21.24916585,"C18H30O4","6,9-Octadecadienedioicacid, (6Z,9Z)-","C(CCCC=CCC=CCCCCC(=O)O)CCCC(=O)O","UANZCTRZDQLPDX-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[1711,4,"Sirius","[M + Na]+",312.0914512,312.09,-4.649940722,18.20599975,"C9H15N5O6","null","C(C1=NC(=NO1)C(CO)N)NC(=O)NC(CO)C(=O)O","GASUNLDMYYCXLN-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[1713,4,"Sirius","[M + H]+",312.0900196,312.09,-0.062943382,18.42350057,"C14H17NO5S","null","CS(=O)(=O)CC1(CC1)CNC(=O)C2=CC=C(C=C2)C(=O)O","CZIZCNVMZIPZRF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[1737,4,"Sirius","[M + H]+",313.0706641,313.07101,1.104848386,12.41905008,"C17H12O6","2-(1,3-benzodioxol-5-yl)-3-hydroxy-7-methoxychromen-4-one","COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)O","SEAPXDZUEOJLLG-UHFFFAOYSA-N","Flavones","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[1819,1,"GNPS","[M + H]+",317.0655787,317.066,1.328669741,13.30295,"C16H12O7"," Tamarixetin ","COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O","FPLMIPQZHHQWHN-UHFFFAOYSA-N","Flavones","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[1840,4,"Sirius","[M + H]+",317.1383497,317.138,-1.102800674,11.40973307,"C18H20O5","null","COC1=CC(=C(C=C1)C(=O)CCC2=CC(=C(C=C2)OC)OC)O","KNXUWGPPZIZCIQ-UHFFFAOYSA-N","Chalcones and dihydrochalcones","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids",0,1,1]
[1842,4,"Sirius","[M + Na]+",317.1359418,317.138,6.489906602,11.19373372,"C16H22O5","null","CCCCOC1=C(C(=CC=C1)OC(=O)CC)OC(=O)CC","PNOCRKGPQCVANW-UHFFFAOYSA-N","Unassigned","Benzenoids","Phenol esters",0,1,0]
[1951,4,"Sirius","[M + H]+",322.1285133,322.129,1.510798469,16.3831665,"C16H19NO6","4-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate","CCOC1=CC=C(C=C1)NC(=O)COC(=O)C=CC(=O)OCC","QUFVNKKKKPLNBS-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,1,1]
[2100,4,"Sirius","[M + H]+",327.0836288,327.08301,-1.891874482,14.09341633,"C14H10N6O4","null","C1=CC(=C(C=C1[N+](=O)[O-])C=N)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C=N","OQDBOFSAVGSGAZ-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Azobenzenes",0,1,0]
[2131,4,"Sirius","[M + H]+",328.2482345,328.24799,-0.744973336,25.1388326,"C18H33NO4","9-Nitrooleate","CCCCCCCCC=C(CCCCCCCC(=O)O)[N+](=O)[O-]","CQOAKBVRRVHWKV-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[2187,4,"Sirius","[M + H]+",331.1288477,331.13199,9.48964188,13.66898295,"C17H18N2O5","null","COC1=CC=CC(=C1)NC(=O)COC2=CC=C(C=C2)C(=O)NOC","OZUPMIKAHVTUAD-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,1,1]
[2189,1,"GNPS","[M + H - H2O]+",331.1534515,331.154,1.656365316,11.05983726,"C19H24O6","NCGC00180744-03_C19H24O6_Naphtho[2,3-b]furan-9(4H)-one, 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS)-","C[C@H]1CC[C@H](OC(C)=O)[C@H]2C(=O)C3=C([C@@H](OC(C)=O)[C@]12C)C(=CO3)C","FBUJYYRONHLNQF-JTGGRASYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,1,1]
[2192,4,"Sirius","[M + Na]+",331.1515919,331.15399,7.241742731,14.06146647,"C17H24O5","null","CC(CCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC)O","DWISDGPYRHJTPX-UHFFFAOYSA-N","Methoxyphenols","Benzenoids","Phenols",0,1,0]
[2308,4,"Sirius","[M + H]+",335.1237623,335.12399,0.679461951,15.45858358,"C16H18N2O6","null","CC(=O)CC(=O)NC1=CC(=C(C=C1)NC(=O)CC(=O)C)C(=O)OC","QJMWHXQMGSOLCZ-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,1,1]
[2346,4,"Sirius","[M + Na]+",336.0876117,336.09,7.106108483,21.90083415,"C14H19NO5S","null","COCCOCCOCCS(=O)(=O)C1=CC=CC(=C1)C#N","KRTFQSINBGKGLC-UHFFFAOYSA-N","Benzenesulfonyl compounds","Benzenoids","Benzene and substituted derivatives",0,1,1]
[2348,4,"Sirius","[M + Na]+",336.0914512,336.091,-1.342493551,22.09600017,"C11H15N5O6","null","CONC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O","HHKLDWONYCSGKI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[2422,4,"Sirius","[M + Na]+",339.1526545,339.15601,9.893712336,16.37193298,"C14H24N2O6","null","COC(=O)CCC(=O)NCCCCNC(=O)CCC(=O)OC","SQIRRBHAQGIWRC-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[2478,1,"GNPS","[M + H - H2O]+",341.1378014,341.139,3.51345346,10.07956212,"C20H22O6","NCGC00347864-02!5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol","COC1=CC=C(C=C1O)C2OCC3C2COC3C4=CC=C(OC)C(O)=C4","VRHZMFGDDGFRLP-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Furanoid lignans",0,1,1]
[2490,4,"Sirius","[M + Na]+",341.1934567,341.19601,7.483440384,25.00399983,"C16H30O6","null","C=CCOCCOCCOCCOCCOCCOCC=C","ZXXOEQSHMBBEDA-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[2502,4,"Sirius","[M + H]+",341.3202773,341.31699,-9.631164273,29.05100098,"C25H40","null","C1CCCCCCCC=CC=CC=CC=CC=CCCCCCCC1","TTZYHQLCALCMFF-UHFFFAOYSA-N","Olefins","Hydrocarbons","Unsaturated hydrocarbons",0,1,0]
[2625,1,"GNPS","[M + H - H2O]+",345.1691016,345.17,2.602914506,12.67054474,"C20H26O6","2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol","COc(cc(CC(CO)C(Cc(cc1)cc(OC)c1O)CO)cc1)c1O","PUETUDUXMCLALY-UHFFFAOYSA-N","Dibenzylbutanediol lignans","Lignans, neolignans and related compounds","Dibenzylbutane lignans",0,1,1]
[2665,4,"Sirius","[M + H]+",346.2587992,346.258,-2.308163277,19.72516683,"C18H35NO5","null","C(CCCC(=O)O)CCCN(CCCCCCCC(=O)O)CCO","ANPIJTVSMVXETK-UHFFFAOYSA-N","Dicarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[2666,4,"Sirius","[M + H]+",346.2561139,346.258,5.447232988,19.29016723,"C14H31N7O3","null","CC(C(=O)NC(CCCNN)C(=O)N)NC(=O)C(CCCCN)N","XGAKQOIKLQHHPB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[2841,4,"Sirius","[M + H]+",354.1005843,354.10101,1.202120265,23.55050048,"C16H19NO6S","null","COC1=C(C(=CC=C1)OC)NS(=O)(=O)C2=CC(=CC(=C2)OC)OC","CADOCNJEMABTAY-UHFFFAOYSA-N","Sulfanilides","Benzenoids","Benzene and substituted derivatives",0,1,1]
[2844,4,"Sirius","[M + Na]+",354.0977961,354.10101,9.076319777,23.33716633,"C16H18N3O3P","null","CCOP(=O)(C1=CC2=CC=CC=C2N1C3=NC=CC=N3)OCC","CDHHIHGLMGEWSL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[2932,4,"Sirius","[M + H]+",359.1336583,359.134,0.951499997,23.38249918,"C16H22O9","null","CC(C(C(C(C=CC=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","KFUWRELYSURWIE-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[3277,4,"Sirius","[M + H]+",371.1237623,371.12701,8.750923302,23.57983398,"C19H18N2O6","ethyl 4-[3-[(4-ethoxy-4-oxobut-2-ynoyl)amino]-4-methylanilino]-4-oxobut-2-ynoate","CCOC(=O)C#CC(=O)NC1=CC(=C(C=C1)C)NC(=O)C#CC(=O)OCC","PPGBGTKYZOZSSZ-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,1,0]
[3282,4,"Sirius","[M + H]+",371.2064293,371.20599,-1.183439955,13.12466633,"C19H30O7","(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one","CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C","SZOPSAFLRCYJCX-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[3300,4,"Sirius","[M + Na]+",372.1166033,372.11401,-6.969175925,13.46583353,"C16H19N3O6","null","CC=CCC(C(=O)O)NC(=O)C(C)NC(=O)C1=CC(=CC=C1)[N+](=O)[O-]","XQLXKXVEIAGNNT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[3320,1,"GNPS","[M + H]+",373.2220794,373.222,-0.212645557,13.91967639,"C19H32O7","NCGC00385377-01_C19H32O7_4-(2,6,6-Trimethyl-4-oxo-2-cyclohexen-1-yl)-2-butanyl beta-D-glucopyranoside","CC(CCC1\\\\C(=C/C(=O)CC1(C)C)C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O","NYLNHNDMNOPWAZ-ZEGIJQCCSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[3359,4,"Sirius","[M + H]+",376.2455492,376.24799,6.487295786,19.94266765,"C18H29N7O2","null","C1CCN(CC1)C(=O)CNC(=O)NCCN2CCN(CC2)C3=NC=CC=N3","XCDGMJXZRDCWGJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[3369,4,"Sirius","[M + H]+",377.144223,377.14401,-0.564686153,16.3459666,"C16H24O10","L-Fucitol pentaacetate","CC(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","CZLGYDMUTMQWDY-UHFFFAOYSA-N","Pentacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[3400,4,"Sirius","[M + H]+",378.2387325,378.23801,-1.910098882,13.62546692,"C20H31N3O4","2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid","CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C(C)C)N","ZZGPVSZDZQRJQY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[3727,4,"Sirius","[M + H]+",392.2543825,392.25601,4.148984231,14.77446697,"C21H33N3O4","(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate","CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)N","DRWMRVFCKKXHCH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[4000,4,"Sirius","[M + H]+",403.159873,403.16101,2.820133822,18.16666667,"C18H26O10","null","CC1C(C(C(C(O1)OC2=CC=C(C=C2)OC3C(C(CC(O3)CO)O)O)O)O)O","SJGLYOPNNHLOMN-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[4001,4,"Sirius","[M + Na]+",403.1574651,403.16101,8.792774877,18.6318339,"C16H28O10","null","CC(=C)CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O","QMJCLACDGKGXIL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[4228,4,"Sirius","[M + H]+",411.1544108,411.15799,8.705188971,17.1,"C14H26N4O8S","2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid","CSCCC(C(=O)NC(CO)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)N","WLOWCMOCZMXUKQ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[4358,4,"Sirius","[M + H]+",414.2863514,414.285,-3.261909072,24.97350057,"C23H35N5O2","2-[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide","C1CC1NC(=O)CN2CCN(CC2)CC(=O)NC3CCN(CC3)CC4=CC=CC=C4","BBFLJGCSKUGEJE-UHFFFAOYSA-N","Benzylpiperidines","Organoheterocyclic compounds","Piperidines",0,1,1]
[4367,1,"GNPS","[M + H - H2O]+",415.1018098,415.102,0.458104273,10.86770833,"C21H20O10"," Isovitexin ","C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O","MYXNWGACZJSMBT-VJXVFPJBSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[4593,4,"Sirius","[M + H]+",422.1267991,422.12701,0.499669519,18.33833415,"C20H23NO7S","null","CCOC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)OCC)C2=CC=CC(=C2)C(=O)OC","ZAIUJCIYNZRNJG-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[4674,4,"Sirius","[M + H]+",425.1723659,425.17099,-3.236105079,18.67233277,"C21H29O7P","null","CP(=O)(OC(CO)COCC1=CC=CC=C1)OC(CO)COCC2=CC=CC=C2","SIRIZHGZHDTQMY-UHFFFAOYSA-N","Benzylethers","Benzenoids","Benzene and substituted derivatives",0,1,0]
[4740,4,"Sirius","[M + K]+",427.2065761,427.20801,3.356388379,13.47146708,"C16H32N6O5","2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid","CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C(C)O)N","WPAKPLPGQNUXGN-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[4789,4,"Sirius","[M + H]+",429.1681074,429.168,-0.250186407,14.79251708,"C20H21FN6O4","null","CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)NC(=O)C3=NC=CN3C","WQUCCVJUADMIPN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[4898,1,"GNPS","[M + H]+",433.1129228,433.113,0.178152122,12.55987825,"C21H20O10"," Vitexin ","C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O","SGEWCQFRYRRZDC-VPRICQMDSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[5104,4,"Sirius","[M + H]+",439.1810024,439.181,-0.005464717,18.20050048,"C18H30O12","null","CC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC)COCC=O)COCC=O","SAHLUMSUJLNLPP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[5133,4,"Sirius","[M + H]+",440.1485971,440.14899,0.892561403,12.21843363,"C19H25N3O7S","null","C1=CC(=CC=C1C=CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O","BMDQMTIYUGJORV-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[5161,4,"Sirius","[M + H]+",441.1880939,441.18799,-0.235427986,13.11905008,"C21H24N6O5","Disperse Violet 77","CC(=O)NC1=C(C=CC(=C1)N(CCOC)CCOC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N","DMMDCPMHDXAIRV-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Azobenzenes",0,1,0]
[5222,4,"Sirius","[M + H]+",443.1826146,443.18399,3.103532689,16.71016642,"C24H22N6O3","N-(2-methoxyphenyl)-4-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]benzamide","CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4OC","HJBVOILYVLHQMF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[5335,1,"GNPS","[M + H]+",449.1078375,449.108,0.361917401,10.61092719,"C21H20O11","NCGC00169402-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one","OCC1OC(C(O)C(O)C1O)C2=C(O)C3=C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)C=C2O","ODBRNZZJSYPIDI-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[5338,1,"GNPS","[M + H]+",449.1078375,449.108,0.361917401,13.68401191,"C21H20O11"," Astragalin ","C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O","JPUKWEQWGBDDQB-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[5340,4,"Sirius","[M + H]+",449.1093922,449.10901,-0.851125209,11.7857666,"C15H24N6O4S3","null","CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN=C(N2N)SCCCS(=O)(=O)N","HOHAEKVLMPAASB-UHFFFAOYSA-N","Triazoles","Organoheterocyclic compounds","Azoles",0,1,0]
[5432,4,"Sirius","[M + H]+",452.2407798,452.23999,-1.746431137,17.1056661,"C20H38NO8P","null","CCCCCCCC(=O)OCC(COC(=O)C(=C)C)OP(=O)(O)OCC[N+](C)(C)C","CIFPLOWKPHHDML-UHFFFAOYSA-O","Glycerophosphates","Lipids and lipid-like molecules","Glycerophospholipids",0,1,0]
[5448,4,"Sirius","[M + H]+",453.1867565,453.189,4.95052616,14.2746165,"C21H28N2O9","[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-aminophenyl)methoxy]oxan-2-yl]methyl acetate","CC(=O)NC1C(C(C(OC1OCC2=CC=C(C=C2)N)COC(=O)C)OC(=O)C)OC(=O)C","AGWSJEAOFJITNF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[5519,4,"Sirius","[M + Na]+",455.2628736,455.26199,-1.940930759,17.61449992,"C23H36N4O4","L-Leucinamide, N-acetyl-L-leucyl-L-phenylalanyl-","CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C","YLJGKGGIEFEWHJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[5564,4,"Sirius","[M + H]+",457.1474277,457.146,-3.123072279,19.43649902,"C20H30N2O4P2S","N-[diethoxy(phenylimino)-$l^{5}-phosphanyl]-N-diethoxyphosphinothioylaniline","CCOP(=NC1=CC=CC=C1)(N(C2=CC=CC=C2)P(=S)(OCC)OCC)OCC","PGULNTAZGLKGJQ-UHFFFAOYSA-N","Unassigned","Benzenoids","Benzene and substituted derivatives",0,1,0]
[5568,4,"Sirius","[M + Na]+",457.2044153,457.202,-5.282759043,15.10981648,"C20H34O10","null","CC(=CCCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C","KTJZGYKWPVQAGF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[5607,4,"Sirius","[M + H]+",458.1479284,458.14801,0.178012342,18.12383423,"C20H27NO9S","null","CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N=COCC4=CC=CC=C4)C","CYLUQPLQDBOJLR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[5643,4,"Sirius","[M + Na]+",459.1625505,459.15799,-9.932258829,17.87783407,"C22H28O9","null","COC1=CC=C(C=C1)CCC(C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)O","QBHYXIRKMNZNBW-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[5644,4,"Sirius","[M + H]+",459.1590852,459.15799,-2.385200789,17.84066568,"C31H22O4","null","C1=CC=C2C(=C1)C=CC=C2C(C3=C(C=CC4=C3C=CC(=C4)O)O)C5=C(C=CC6=C5C=CC(=C6)O)O","VPRISOIZNITLSC-UHFFFAOYSA-N","Naphthols and derivatives","Benzenoids","Naphthalenes",0,1,0]
[5653,4,"Sirius","[M + H]+",459.2224733,459.22198,-1.074182033,16.14309998,"C22H34O10","null","CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C","IXYCPAHOLNUOGS-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[5694,4,"Sirius","[M + Na]+",461.1926012,461.19199,-1.325157447,14.28889973,"C21H31ClN4O4","null","CC(C)CC(C(=O)CCl)NC(=O)C(C)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N","NKIVVTVUDZTCIS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[5789,1,"GNPS","[M + H]+",465.1027521,465.103,0.533043218,13.45322342,"C21H20O12","PT104330 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz","C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O","OVSQVDMCBVZWGM-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[5794,4,"Sirius","[M + H]+",465.1040895,465.103,-2.342431676,14.67898357,"C22H16N4O8","null","COC(=O)C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]","DLUVCKXVCKOXHS-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,1,0]
[5848,4,"Sirius","[M + H]+",466.1256334,466.125,-1.35894878,28.00616658,"C20H20FN3O9","null","CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)CC3=CC=CC=C3[N+](=O)[O-])F)OC(=O)C)OC(=O)C","QULJHXQFUWRJSG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[5905,4,"Sirius","[M + Na]+",468.1952476,468.19199,-6.957769611,11.73115032,"C19H31N3O9","null","CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NCCOC)C(=O)NC(CC(=O)O)C=O","WUCHGPDYSAKTKG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[5928,4,"Sirius","[M + H]+",469.166415,469.16501,-2.994588194,16.2287496,"C17H28N2O13","null","CC(=O)NC1C(CC(OC1C(C(CO)O)NC=O)(C(=O)O)OC2COC(C(C2O)O)O)O","USZUJSOAYSSGII-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[5937,4,"Sirius","[M + H]+",469.2153712,469.21799,5.581124458,17.75083415,"C18H28N8O7","5-amino-2-[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-5-oxopentanoic acid","CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CN=CN1)N","KWKOGSYVYMENNG-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[6023,4,"Sirius","[M + H]+",473.1423423,473.14301,1.411158964,14.2325002,"C20H30N2O5P2S","null","CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N(P)P","KIGLMLGOQHDXRZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[6028,4,"Sirius","[M + H]+",473.2028589,473.203,0.298222961,13.75916647,"C21H30F2N4O4S","null","CCNC(=O)CN1CCCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)F","HKPAWUMRLDATDN-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[6042,4,"Sirius","[M + H]+",473.2969756,473.29501,-4.153054561,12.72791647,"C22H40N4O7","2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid","CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)N","CRHKGYGGDMAEEV-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[6056,4,"Sirius","[M + H]+",474.1408093,474.142,2.51121394,17.43966675,"C24H19N5O6","null","CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)[N+](=O)[O-]","ZFZOYDMNVITZDB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[6085,4,"Sirius","[M + Na]+",475.1785945,475.17499,-7.585550746,18.40916748,"C19H32O12","null","CC(CC=CCC=O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O","SVWOIXPYEQSSPM-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,1,1]
[6141,4,"Sirius","[M + Na]+",477.1690924,477.16901,-0.172685146,17.59600017,"C17H30N2O12","null","CC1C(C(C(C(O1)OCC(C(=O)O)N)O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O","HDYALISHUARUQF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[6184,1,"GNPS","[M + H]+",479.1184021,479.118,-0.839342291,13.68351583,"C22H22O12","PT104190 isorhamnetin-3-O-glucoside|Isor-3-Glc|Isorhamnetin-3-beta-D-galactopyranoside|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o","COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O","CQLRUIIRRZYHHS-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[6245,4,"Sirius","[M + H]+",482.1571281,482.15799,1.787613226,16.67866618,"C25H19N7O4","null","C1=CC=C2C(=C1)C(=CN2)C(=O)NNC(=O)C3=NC(=CC=C3)C(=O)NNC(=O)C4=CNC5=CC=CC=C54","JXJTXNHTTDBDTL-UHFFFAOYSA-N","Indolecarboxylic acids and derivatives","Organoheterocyclic compounds","Indoles and derivatives",0,1,0]
[6269,4,"Sirius","[M + H]+",483.1860878,483.186,-0.181669171,23.45283407,"C23H30O11","null","CC(=O)OCC1C(C(C(C(O1)OCCCC2=CC=C(C=C2)O)OC(=O)C)OC(=O)C)OC(=O)C","AKAAVBVUNHGMSK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[6275,4,"Sirius","[M + H]+",483.2601962,483.26001,-0.385274999,15.60533345,"C26H34N4O5","2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid","CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)N","BOJVCQJZEADPPC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[6315,4,"Sirius","[M + Na]+",485.1934567,485.194,1.119799503,20.47833252,"C28H30O6","null","CC(OCC1CO1)OC2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)OC(C)OCC5CO5","HCRXVYOMQCRMTQ-UHFFFAOYSA-N","Terphenyls","Benzenoids","Benzene and substituted derivatives",0,1,0]
[6357,4,"Sirius","[M + H]+",487.2088293,487.20999,2.382315683,14.50169983,"C26H26N6O4","null","CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC(=O)NC4=CC(=CC=C4)N5CCCC5=O","QDXMTJDRFGYIAY-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,1,0]
[6383,4,"Sirius","[M + Na]+",488.2854802,488.28799,5.13995849,28.49800008,"C20H40FN5O6","null","CC(C1CCC(C(O1)OC2C(CC(C(C2F)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N","CQECJSAWJGFEJL-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[6402,4,"Sirius","[M + H]+",489.1755231,489.17499,-1.089785886,11.17769978,"C25H28O10","null","COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O","SHBCYLDWAWRITP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[6433,4,"Sirius","[M + H]+",491.1184021,491.11801,-0.798472041,15.64328308,"C23H22O12","6''''-O-Acetylastragalin","CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O","AKENCGNASJPQNR-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[6488,4,"Sirius","[M + H]+",493.1816711,493.18301,2.714821827,11.85096638,"C23H28N2O10","null","CC(=O)OCC(C(C(C(CC1=NC2=CC=CC=C2N1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","YYUMEADJVNSOHY-UHFFFAOYSA-N","Pentacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[6605,4,"Sirius","[M + H]+",497.2758463,497.276,0.309180415,17.22416585,"C27H36N4O5","2-[[2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid","CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N","FEBASDUVAUHQBO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[6611,4,"Sirius","[M + H]+",497.4312843,497.43201,1.458949134,29.0900004,"C29H56N2O4","null","CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)N(CCCC)CCCC","XDSPTMKYPDTABY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[6652,4,"Sirius","[M + H]+",499.1533482,499.15601,5.332657419,22.09200033,"C25H26N2O7S","Ambcb6666769","CCOC1=C(C=CC(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=CC(=C3)C)OCC(=O)OCC","HVDDEJBXUJRUGU-UHFFFAOYSA-N","Phenoxyacetic acid derivatives","Benzenoids","Benzene and substituted derivatives",0,1,0]
[6653,4,"Sirius","[M + Na]+",499.1588025,499.15601,-5.594419268,22.29416707,"C25H24N4O6","4-acetamidophenyl N-{3-[(4-acetamidophenoxycarbonyl)amino]-4-methylphenyl}carbamate","CC1=C(C=C(C=C1)NC(=O)OC2=CC=C(C=C2)NC(=O)C)NC(=O)OC3=CC=C(C=C3)NC(=O)C","MIVMVSYABGFBJO-UHFFFAOYSA-N","Phenylcarbamic acid esters","Benzenoids","Benzene and substituted derivatives",0,1,0]
[6674,4,"Sirius","[M + H]+",500.173566,500.17001,-7.1095826,14.2519338,"C18H25N7O10","2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid","C1=C(NC=N1)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)N","AJAMGMVMHBWTRG-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[6750,1,"GNPS","[M + H - H2O]+",503.1906248,503.192,2.732865387,12.4350425,"C26H32O11","NCGC00180259-02!2-(hydroxymethyl)-6-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol","COC1=C2O[C@@H]([C@H](CO)C2=CC(\\\\C=C\\\\CO)=C1)C3=CC(OC)=C(OC4OC(CO)C(O)C(O)C4O)C=C3","SPWHQAUMLDQOFU-LWZOEEAQSA-N","Unassigned","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids",0,1,1]
[6750,4,"Sirius","[M + H]+",503.1911732,503.19199,1.623316778,13.91646627,"C26H30O10","null","COC1=C(C=C(C=C1)C2=C3C=C(C(=CC3=C(C=C2)OC4C(C(C(C(O4)CO)O)O)O)OC)OC)OC","STULSFRJIJLTPQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[6753,4,"Sirius","[M + K]+",503.2014907,503.203,2.999298494,18.19483235,"C21H32N6O6","2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid","C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)CN","XHLCBOWEKMZCRW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,1]
[6805,4,"Sirius","[M + Na]+",505.3499573,505.35001,0.104244581,19.43266602,"C28H50O6","null","CCCC1CCC(C2C1C(C3(C(C4(CC(C(C(C4(C(C3C2O)O)O)O)C(C)O)C)C)C)C)C)O","YQXXYEXPRDQZBQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[6831,1,"GNPS","[M + H]+",507.1133168,507.113,-0.624641845,13.78264474,"C23H22O13","PR040192 Quercetin-3-O-glucose-6''-acetate|Quercetin 3-(6''-acetylglucoside)|Quercetin 3-(6-O-acetyl-beta-glucoside)","CC(=O)OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2","IGLUNMMNDNWZOA-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[6949,4,"Sirius","[M + H]+",511.5197054,511.51999,0.556474831,28.9111674,"C32H66N2O2","null","CCCCCCCCN(CCCCCCCC)C(=O)CCCCCCCN(CCCCCC)CCO","DABIPFBJKGSTSI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[7024,4,"Sirius","[M + H]+",515.1467421,515.15002,6.362938703,16.49825033,"C16H26N4O15","null","CC1C(C(C(OC1CO[N+](=O)[O-])OC2C(C(C(OC2CO[N+](=O)[O-])C)O[N+](=O)[O-])C)O[N+](=O)[O-])C","PHKFSEZAWRZXIL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[7176,1,"GNPS","[M + H]+",523.2173879,523.219,3.081103706,12.34684167,"C26H34O11","NCGC00385296-01_C26H34O11_[(2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside","COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2=C1)C4=CC=C(O)C(=C4)OC","BUQQDANPHQFSEK-QBCFYRCNSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,1,1]
[7189,4,"Sirius","[M + K]+",523.3507808,523.34601,-9.115888741,17.11133423,"C27H52N2O5","1,3-Di-(10-carbethoxydecyl) urea","CCOC(=O)CCCCCCCCCCNC(=O)NCCCCCCCCCCC(=O)OCC","APDVHPWUNQTZIL-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,1,0]
[7204,4,"Sirius","[M + H]+",524.1576023,524.15802,0.79696577,21.921167,"C25H22FN5O7","null","CCOC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=C(O2)C=NNC(=O)C(=O)NC3=CC=C(C=C3)F","AIWCHAYZBUITAH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[7232,4,"Sirius","[M + Na]+",525.3635907,525.36102,-4.893229421,16.99283345,"C26H46N8O2","null","C1CN(CCNCCN(CCN1)C=O)CC2=CC(=CC=C2)CN3CCNCCN(CCNCC3)C=O","OQCHAVQCYRGRDF-UHFFFAOYSA-N","Phenylmethylamines","Benzenoids","Benzene and substituted derivatives",0,1,0]
[7241,4,"Sirius","[M + H]+",525.3646613,525.36102,-6.93095959,17.20083415,"C27H48N4O6","null","CC(C)CC(C(=O)CC(C)C(=O)NC(C)C(=O)NC(=O)C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C","ZHZKJCXZCUCRBO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[7347,4,"Sirius","[M + K]+",531.2718617,531.27399,4.005940513,25.4943339,"C28H44O7","2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one","CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(=C)C(C)(C)O)O)O)O","XTSYLJLNVWBIFH-UHFFFAOYSA-N","Bile acids, alcohols and derivatives","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,1,1]
[7412,4,"Sirius","[M + H]+",534.3286101,534.32703,-2.957170256,14.74408367,"C27H43N5O6","L-Leucine, L-phenylalanyl-L-alanyl-L-alanyl-L-isoleucyl-","CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)N","QZAJYGIMZBMZSY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[7422,1,"GNPS","[M + H]+",535.1082314,535.108,-0.432406168,15.78049312,"C24H22O14","PR310958 Flavone base + 4O, O-MalonylHex","O=C(O)CC(=O)OCC4OC(OC=1C=C(O)C=2C(=O)C=C(OC=2(C=1))C=3C=CC(O)=C(O)C=3)C(O)C(O)C4(O)","RNDGJCZQVKFBPI-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[7492,4,"Sirius","[M + H]+",536.2272414,536.229,3.279598828,11.88253377,"C22H37N3O10S","null","CCCCOC(=O)CC(C(=O)OCCCC)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N","NRXXMLHKLJIPPB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[7559,4,"Sirius","[M + H]+",540.1019388,540.10303,2.020384888,13.99551697,"C25H17N9O2S2","3-(4-methoxyphenyl)-6-[6-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridin-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole","COC1=CC=C(C=C1)C2=NN=C3N2N=C(S3)C4=NC(=CC=C4)C5=NN6C(=NN=C6S5)C7=CC=C(C=C7)OC","ZIPJRGRVNJXFAF-UHFFFAOYSA-N","Triazoles","Organoheterocyclic compounds","Azoles",0,1,0]
[7561,4,"Sirius","[M + H]+",540.141905,540.14203,0.231502073,28.8525004,"C18H28FN5O9P2","null","COCC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)F)NC4CCCC4","JZSOUTZBZMGJCQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[7607,4,"Sirius","[M + H]+",542.1656867,542.16998,7.918763779,23.53216757,"C27H27NO11","4-Methoxyphenyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-b-D-glucopyranoside","CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)OC)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C","YKSPBIYKEHIGHE-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,1]
[7750,4,"Sirius","[M + H]+",550.1422623,550.14099,-2.312694424,13.09110005,"C26H24ClN7O3S","null","C1CN(CCC1C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3)C4=NN=C(C=C4)C5=CC=C(C=C5)Cl","VJMPBQGUNDLIQT-UHFFFAOYSA-N","Pyridazines and derivatives","Organoheterocyclic compounds","Diazines",0,1,0]
[7767,1,"GNPS","[M + H]+",551.103146,551.103,-0.264930512,19.04334457,"C24H22O15","Quercetin 3-O-malonylglucoside","O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O","NBQPHANHNTWDML-UJKBSQBPSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[7794,4,"Sirius","[M + H]+",551.1037675,551.10303,-1.338145428,22.0625,"C16H28N2O15P2","null","CC(C(COP(=O)(O)OP(=O)(C1C(C(C(C(O1)CO)O)O)O)O)OC(C)N2C=CC(=O)NC2=O)O","DYMDCJSOWPZJAJ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[7807,4,"Sirius","[M + H]+",551.103146,551.10303,-0.210494216,23.92483317,"C24H22O15","Quercetin 3-O-malonylglucoside","C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O","NBQPHANHNTWDML-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[7809,4,"Sirius","[M + Na]+",551.101209,551.10303,3.304289581,24.10833333,"C24H18F6N2O5","null","CCOC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F)C(=O)NC3=CC=C(C=C3)OC(F)(F)F","UVAUWOAYIPSQKW-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,1,0]
[7849,4,"Sirius","[M + H]+",551.1013297,551.10303,3.085332338,24.13350017,"C21H22N6O8S2","null","C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNC(=N4)COCC(=O)O","CGDFQIOWVNWGDH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[7883,4,"Sirius","[M + Na]+",551.1007381,551.10303,4.158808562,19.81433308,"C22H24O15","null","C1=CC2=C(C=CC(=C2C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O","KUMUZIVINRPCNQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[8022,4,"Sirius","[M + K]+",558.1684743,558.172,6.316554754,28.76033325,"C20H28F3N7O6","null","CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)C1=CC=C(C=C1)OC(F)(F)F","LVJFRLIPLDBULH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[8045,4,"Sirius","[M + H]+",559.1962585,559.19598,-0.498108016,21.44600017,"C32H30O9","[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate","C=CC(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OC(=O)C=C","MBPYLRRJTNSPMN-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",0,1,1]
[8135,4,"Sirius","[M + Na]+",563.5485975,563.552,6.037519164,28.97550048,"C34H72N2O2","N,N''-dimethyl-N,N''-di(tridecyl)hexane-1,6-diamine oxide","CCCCCCCCCCCCC[N+](C)(CCCCCC[N+](C)(CCCCCCCCCCCCC)[O-])[O-]","QTLZEUIHXFSFKN-UHFFFAOYSA-N","Aminoxides","Organic nitrogen compounds","Organonitrogen compounds",0,1,0]
[8158,4,"Sirius","[M + H]+",565.1187961,565.11798,-1.4440666,15.10418295,"C25H24O15","Isorhamnetin 3-(6''''-malonylglucoside)","COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O","QCPKSTMYFZPGOX-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[8173,4,"Sirius","[M + H]+",565.155487,565.15802,4.481914633,12.0572998,"C21H25N8O9P","null","C1C(OC(C1P(=O)(O)OCC2C(C(C(O2)N3C=CC4=C(N=CN=C43)N)O)O)N5C=NC6=C5N=CNC6=O)CO","UMGYNRDNWZKUGT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[8178,4,"Sirius","[M + H]+",565.2126965,565.21198,-1.267581059,21.38016765,"C24H36O15","Methyl 2-O-2-Propen-1-yl-3-O-(2,3,4,6-tetra-O-acetyl-|A-D-mannopyranosyl)-|A-D-mannopyranoside","CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OCC=C)OC)CO)O)OC(=O)C)OC(=O)C)OC(=O)C","BPNGMWPZBKSQCO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[8181,4,"Sirius","[M + H]+",565.2445461,565.24103,-6.220574611,11.53311667,"C33H32N4O5","null","C1CC(N(C1)C(=O)CCC2=CC=CC=C2)C(=O)NC(CC3=CC=C(C=C3)NC(=O)C4=CC=NC5=CC=CC=C45)C(=O)O","BWWYDFMVFBZCFF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[8182,4,"Sirius","[M + H]+",565.2351632,565.23901,6.805595389,11.43568318,"C22H36N4O13","aerobactin","CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O","KDHHWXGBNUCREU-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[8202,4,"Sirius","[M + H]+",566.3184393,566.31702,-2.506257008,16.76216633,"C27H43N5O8","L-Alanine, L-leucyl-L-seryl-L-leucyl-L-tyrosyl-","CC(C)CC(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)O)N","UJUIEYCMQXLWTN-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[8223,4,"Sirius","[M + H]+",568.183817,568.18402,0.357257495,18.34383342,"C27H26FN5O8","2-[[[(2S,4R,6S)-4-[4-(ethylcarbamoylamino)-2-oxopyrimidin-1-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]methyl]-3-fluorobenzoic acid","CCNC(=O)NC1=NC(=O)N(C=C1)C2C3C(C(O2)C(=O)NCC4=C(C=CC=C4F)C(=O)O)OC(O3)C5=CC=CC=C5","WXFTYXQQWHUKTR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[8319,4,"Sirius","[M + H]+",574.3446541,574.34003,-8.05112609,12.525,"C26H47N5O9","null","CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)N","QLEVGQQTACLZEJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[8340,4,"Sirius","[M + Na]+",576.1768377,576.172,-8.396277501,12.32630005,"C20H35N5O9S2","null","CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCSC)N","CQWUJLWLGYEIRC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[8400,4,"Sirius","[M + K]+",581.2147408,581.21698,3.85261284,14.03936667,"C30H38O9","[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] acetate","CC1C(C(CC(O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC4CC(C(C(O4)C)OC(=O)C)OC(=O)C","XNFIAIIZZQNZKN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[8417,4,"Sirius","[M + H]+",582.1166315,582.112,-7.956393272,17.76233317,"C25H21Cl2N9O4","null","CN(C1=CC=C(C=C1)C2=C(NC(=N2)CN3C(=O)C=C(N=C3COC)C4=C(C=CC(=C4)Cl)N5C=NN=N5)Cl)C(=O)O","XSZSAQMYXFPLHS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,0]
[8488,4,"Sirius","[M + H]+",586.3810396,586.38098,-0.101626761,16.30876668,"C28H51N5O8","null","CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O)N","WDMYWWCZVYDYJF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[8574,4,"Sirius","[M + Na]+",591.2497427,591.25403,7.25114381,11.88388367,"C23H36N8O9","(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid","C1=CC(=CC=C1CC(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)N)O","QQYLNKOOBQVBOW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,1,0]
[8603,1,"GNPS","[M + H]+",593.1500962,593.15,-0.162178201,14.26812407,"C27H28O15","PR310914 Flavonol base + 3O, O-Hex+C6H9O4","O=C(O)CC(O)(C)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C1=CC=C(O)C=C1)))C(O)C(O)C4(O)","ZALWWUJLKFBCQF-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[8629,1,"GNPS","[M + H]+",595.1657463,595.166,0.426334838,10.49597593,"C27H30O15","apigenin 6,8-digalactoside","O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12","FIAAVMJLAGNUKW-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[8642,1,"GNPS","[M + H]+",595.1657463,595.166,0.426334838,13.14085439,"C27H30O15","kaempferol-3-O-rutinoside","CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O","RTATXGUCZHCSNG-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[8695,4,"Sirius","[M + H]+",598.1744309,598.17499,0.934756567,19.04483235,"C24H21F6N9O3","null","C1=CC(=C(N=C1)CNC(=O)C2=CN(N=N2)CCC(CN3C=C(N=N3)C(=O)NCC4=C(C=CC(=C4)OC(F)(F)F)F)F)F","DUFIYGJNHFTSHR-UHFFFAOYSA-N","Unassigned","Benzenoids","Phenol ethers",0,1,0]
[8882,1,"GNPS","[M + H]+",611.1606609,611.161,0.554878338,12.08266897,"C27H30O16","Rutin - 40.0 eV","C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O","IKGXIBQEEMLURG-NVPNHPEKSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[8889,2,"MD","[M + H]+",611.2334319,611.233,-0.706597975,14.61768333,"C29H38O14","pneumatopterin_B","Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1O[C@H](c1ccccc1)C[C@H]2O","IPEOGDFMHIUBEQ-NEEZJNSISA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[9029,2,"MD","[M + H]+",621.2918902,621.292,0.176664113,17.87216667,"C33H40N4O8","Krill_fluorescent_substance_F_Krill_fluorescent_substance_F","C=CC1=C(C)C(=O)NC1(O)Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2\\NC(C(=O)O)C(C)C2CCC(=O)O)c(CC)c1CO","JGVYAPWDEDYLDC-VUTHCHCSSA-N","Unassigned","Organoheterocyclic compounds","Tetrapyrroles and derivatives",0,1,0]
[9060,2,"MD","[M + H]+",623.1606609,623.162,2.148911519,15.2004,"C28H30O16","6-Hydroxyluteolin_3'-methyl_ether_7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]_-","COc1cc(-c2cc(=O)c3c(O)c(O)c(OC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4O)cc3o2)ccc1O","UIKVEVPMKBTFAC-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[9081,1,"GNPS","[M + H]+",625.1763109,625.176,-0.49737034,13.62505417,"C28H32O16","5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one","COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)ccc1O","UIDGLYUNOUKLBM-ACHADDEXSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[9101,1,"GNPS","[M + H]+",627.1555755,627.156,0.676865086,11.89105882,"C27H30O17","NCGC00385380-02!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one","OCC1OC(OC2C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C5=CC(O)=C(O)C=C5)C(O)C2O)C(O)C(O)C1O","UTECWQIXBMWRRR-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,1]
[9202,2,"MD","[M + H]+",635.2698174,635.273,5.009808382,15.08333333,"C32H42O13","obacunone_17-O-beta-D-glucopyranoside","CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@]12O[C@H]2C(=O)O","MXZVBPOYCKIXHN-VTTQUPDQSA-N","Triterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,1,1]
[9260,2,"MD","[M + H]+",637.2854675,637.288,3.973920739,15.66826667,"C32H44O13","erythrolide_M","CC(=O)OC(C)CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)C(OC(C)=O)CC=C(C)C2[C@@H](OC(C)=O)C2(O)C(/C=C\\1C)OC(=O)C2C","NBKAWRPDAYLKJU-NERSCKAZSA-N","Unassigned","Unassigned","Unassigned",0,1,1]
[9282,2,"MD","[M + H]+",637.2854675,637.289,5.543061311,15.60666667,"C32H44O13","gemmacolide_AE","COCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)COC(=O)CC(C)C)\\C=C/1)CO3","CESIIFMHPBKFIR-VSWOOVPZSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,1,0]
[9513,3,"DR","[M + 2H]+",1313.698745,657.35,-4.579639461,16.30315,"C62H96N12O19","Lyngbyazothrin_C_5''-Deacyl","C/C=C1\\NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CCC(=N)O)NC(=O)C(O)C(CC(O)CC(O)C(O)CC(C)C)NC(=O)C2CCCN2C(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)O)NC1=O","ACFCYNJDAMJVRV-JOEVVLMGSA-N","Hybrid peptides","Organic acids and derivatives","Peptidomimetics",0,1,0]
[9675,2,"MD","[M + H]+",675.3586324,675.358,-0.9364041,22.46866667,"C33H54O14","(6Z,9Z,12Z,15Z)-octadeca-6-9-12-15-tetraenoic_acid_(2R)-3-[(6-O-alpha-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-hydroxypropyl_ester|sarcoglycoside_A","CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O","AXPZWZNFVKVRRH-VIAKAHSUSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,1,0]
[9818,1,"GNPS","[M + H]+",697.1610548,697.161,-0.078610249,11.25585778,"C30H32O19","PR310929 Flavonol base + 3O, O-Hex, O-MalonylHex","O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C2=CC=C(O)C=C2)))C(O)C(O)C5(O)","PSZBCORWZMVATQ-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[9915,1,"GNPS","[M + H]+",713.1559694,713.155,-1.359345444,12.17641087,"C30H32O20","PR310930 Flavonol base + 4O, O-Hex O-MalonylHex","O=C(O)CC(=O)OCC5OC(OC=3C(=O)C=4C(O)=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=4(OC=3(C=2C=CC(O)=C(O)C=2)))C(O)C(O)C5(O)","ZLQYEKDHCDLAGO-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[10002,2,"MD","[M + H]+",727.1724885,727.17,-3.422192885,11.2247,"C32H38O15S2","4-O-√é¬≤-D-Mannopyranosyl-D-mannose,_8CI,_9CI_Ph_glycoside,_6,6'-ditosyl","Cc1ccc(S(=O)(=O)OCC2OC(OC3C(COS(=O)(=O)c4ccc(C)cc4)OC(Oc4ccccc4)C(O)C3O)C(O)C(O)C2O)cc1","VMWGPGGJDGHXJJ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,1,0]
[10365,1,"GNPS","[M + H]+",789.2083989,789.209,0.761623347,12.34386111,"C33H40O22","NCGC00179992-02!3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one","OCC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(CO)OC3OC4=C(OC5=C(C4=O)C(O)=CC(O)=C5)C6=CC(O)=C(O)C=C6)C(O)C(O)C1O","IQBMWEYFKNVACH-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,1,0]
[21,4,"Sirius","[M + K]+",172.9764387,172.97701,3.302670106,0.11585,"C4H7O3P","null","CP(=O)(O)OCC#C","UTTHRBIOOHIUBW-UHFFFAOYSA-N","Phosphonic acid esters","Organic acids and derivatives","Organic phosphonic acids and derivatives",1,0,1]
[70,4,"Sirius","[M + H]+",191.0689684,191.07001,5.451195611,10.92216695,"C6H10F4O2","3,3,4,4-tetrafluorohexane-1,6-diol","C(CO)C(C(CCO)(F)F)(F)F","JNIITACSXUXDMS-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[90,4,"Sirius","[M + H]+",197.0772474,197.076,-6.329436359,16.64416707,"C11H10F2O","null","CCC(=CC1=C(C=CC=C1F)F)C=O","GPMOWGWPRITOBV-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Cinnamaldehydes",1,0,1]
[96,4,"Sirius","[M + H]+",199.0650965,199.067,9.562147418,33.78383382,"C8H16Cl2O","null","C(CCCC(Cl)Cl)CCCO","PWAGQHBOZCFPCD-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[115,4,"Sirius","[M + K]+",204.006894,204.007,0.519805693,15.30534973,"C5H8FNO4","2-amino-3-fluoro-4-methoxy-4-oxobutanoic acid","COC(=O)C(C(C(=O)O)N)F","TWWCVGNMYCSRFX-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[132,4,"Sirius","[M + Na]+",207.0674854,207.06799,2.436958025,8.508183283,"C7H12N4S","null","CCCC1=NC(=NC(=N1)SC)N","STVSQNBSLIAUNE-UHFFFAOYSA-N","1,3,5-triazines","Organoheterocyclic compounds","Triazines",1,0,1]
[142,4,"Sirius","[M + H]+",209.1172204,209.116,-5.835861435,51.5694987,"C12H16O3","4-pentoxybenzoate","CCCCCOC1=CC=C(C=C1)C(=O)O","OZPPUPJQRJYTNY-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,1]
[144,4,"Sirius","[M + H]+",209.1511613,209.153,8.791325011,4.042250067,"C11H19F3","null","CCCCC(=CC(F)(F)F)CCCC","WNYFKLFAVZQFQU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[176,1,"GNPS","[M + H]+",212.1182234,212.118,-1.053262807,5.783306667,"C13H13N3","LU084503 1,3-Diphenylguanidine|1,2-diphenylguanidine","N=C(NC1=CC=CC=C1)NC1=CC=CC=C1","OWRCNXZUPFZXOS-UHFFFAOYSA-N","Unassigned","Benzenoids","Benzene and substituted derivatives",1,0,1]
[208,4,"Sirius","[M + K]+",217.0392154,217.039,-0.992448362,0.454649983,"C8H15ClO2","null","C(CCCC(=O)Cl)CCCO","SCTCRZPXBWLFKV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[230,4,"Sirius","[M + K]+",220.0846701,220.086,6.042637878,8.391883333,"C9H15N3O","null","CC1=NC=CN1CCCNC(=O)C","HMIKAHWWOHKHTN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[269,4,"Sirius","[M + H]+",225.112135,225.114,8.28472685,23.86066692,"C12H16O4","null","C1COCC#CCOCCOCC#CCO1","LXLNZWZCYWSXLV-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[270,4,"Sirius","[M + H]+",225.1485205,225.14799,-2.356228008,6.8185669,"C13H20O3","1,3-Butanedione, 1-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-","CC1=C(C(CC(C1)O)(C)C)C(=O)CC(=O)C","YXFUZWMZCJEIRZ-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[289,4,"Sirius","[M + H]+",227.1641706,227.164,-0.750840802,10.36351623,"C13H22O3","Cepionate","CCCCCC1C(CCC1=O)CC(=O)OC","KVWWIYGFBYDJQC-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[292,4,"Sirius","[M + H]+",227.1641706,227.164,-0.750840802,5.300266517,"C13H22O3","null","C1C2CC(CC3C2C(CC1O)CC(C3)O)O","WLZABDXGVFCLAW-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[310,4,"Sirius","[M + H]+",228.2321905,228.233,3.54660369,31.99600017,"C14H29NO","N-pentylnonanamide","CCCCCCCCC(=O)NCCCCC","JGFASXASDJWOCB-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[323,4,"Sirius","[M + Na]+",230.1185179,230.117,-6.596261902,4.479166667,"C9H21NO2S","null","CCC(COC)NCCCS(=O)C","ACBKMZURIGXIQI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[335,4,"Sirius","[M + H]+",231.1213404,231.121,-1.473029279,3.169050083,"C12H19FOS","null","CCS(CC)(CC)C1=C(C=CC=C1F)O","ZQLNABLTFWVUGC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[347,4,"Sirius","[M + Na]+",233.0784269,233.078,-1.831695827,35.58599853,"C11H14O4","null","CC(=CC(=O)OCC=C)C(=O)OCC=C","JYKVCJDTMMXUII-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[364,4,"Sirius","[M + H]+",234.2063697,234.207,2.691106585,5.231216433,"C12H27NO3","null","CCCCOCCOC(CO)C(CCC)N","XCMYCAORVZSMES-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[407,4,"Sirius","[M + K]+",238.0336971,238.032,-7.129915305,12.15426635,"C6H9N5O3","null","C(CO)NC1=NC(=C(C(=O)N1)N=O)N","HMMHXEDSSILRIY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[415,4,"Sirius","[M + H]+",239.0702702,239.07001,-1.088300452,11.34318338,"C15H10O3","1,10-Anthracenedione, 9-hydroxy-5-methyl-","CC1=C2C(=CC=C1)C(=O)C3=C(C2=O)C=CC=C3O","VWJCJJQIPGBPFT-UHFFFAOYSA-N","Anthraquinones","Benzenoids","Anthracenes",1,0,1]
[426,4,"Sirius","[M + Na]+",239.1981481,239.19701,-4.758153122,36.02283528,"C13H28O2","null","CCCCC(CCCC(CCCC)O)O","HOOQLXBPBLILMN-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[444,4,"Sirius","[M + H]+",242.0975682,242.099,5.914010384,9.253200283,"C15H12FNO","3-(4-fluorophenyl)-N-phenylprop-2-enamide","C1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)F","CXTPNVSRVPDMFO-UHFFFAOYSA-N","Cinnamic acid amides","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",1,0,1]
[466,4,"Sirius","[M + H]+",244.2271052,244.228,3.663920599,25.2219991,"C14H29NO2","Copramyl","CCCCCCCCCCCC(=O)NCCO","QZXSMBBFBXPQHI-UHFFFAOYSA-N","Carboximidic acids","Organic acids and derivatives","Carboximidic acids and derivatives",1,0,1]
[497,1,"GNPS","[M + H]+",245.1859686,245.185,-3.950600567,3.967738095,"C12H24N2O3"," Ile-Leu ","CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N","JWBXCSQZLLIOCI-GUBZILKMSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[509,4,"Sirius","[M + K]+",247.0513214,247.05099,-1.341310148,5.021316533,"C7H16N2O3S","null","CC(C)(CNS(=O)(=O)C)C(=O)NC","PGDLOVDNXJIICR-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[525,4,"Sirius","[M + K]+",248.035337,248.034,-5.390228759,13.79005025,"C7H15NO4S","null","CCCCS(=O)(=O)CC(C(=O)O)N","CFVPAHASCMROGJ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[538,4,"Sirius","[M + H]+",249.0757495,249.076,1.005781368,8.457466633,"C13H12O5","6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one","CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O)O","GJWNAMOGOKAELX-UHFFFAOYSA-N","Benzenediols","Benzenoids","Phenols",1,0,1]
[555,4,"Sirius","[M + H]+",251.055014,251.05499,-0.095755914,20.79600017,"C12H10O6","3-[4-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid","C1=CC(=CC=C1C(=O)CC(=O)O)C(=O)CC(=O)O","OWDNZJSNGIEKJL-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[564,4,"Sirius","[M + K]+",252.0302516,252.02901,-4.926337647,13.89560038,"C6H15NO5S","null","C(CO)C(CNCCO)S(=O)(=O)O","CUPCXKFXLBQDMN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[598,4,"Sirius","[M + H]+",255.1226997,255.123,1.177173364,7.099049883,"C13H18O5","methyl 3-(3,4,5-trimethoxyphenyl)propanoate","COC1=CC(=CC(=C1OC)OC)CCC(=O)OC","KCQHYTFTCZDNMC-UHFFFAOYSA-N","Anisoles","Benzenoids","Phenol ethers",1,0,1]
[608,4,"Sirius","[M + H]+",255.1703186,255.16901,-5.128224623,4.882383217,"C13H22N2O3","null","CCCCC(=O)N1CCN(CC1)C(=O)OCC=C","CEWSVIRHJHAYPD-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",1,0,1]
[610,4,"Sirius","[M + H]+",255.2682417,255.26801,-0.907704808,43.80649822,"C17H34O","5-Heptadecanone","CCCCCCCCCCCCC(=O)CCCC","KCEKPVXOAZQPJZ-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[630,4,"Sirius","[M + H]+",257.0808349,257.07999,-3.286385689,12.16925048,"C15H12O4","AE-Anthrone","C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)CO","AVZIASIVCYCZND-UHFFFAOYSA-N","Unassigned","Benzenoids","Anthracenes",1,0,1]
[632,4,"Sirius","[M + H]+",257.1019642,257.10199,0.100224818,7.03995005,"C12H16O6","null","CC(=C)C(=O)OCCOC(=O)CC(=C)C(=O)OC","XISKJNXYTXQDGO-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[637,4,"Sirius","[M + Na]+",257.1389326,257.13901,0.30098117,12.22764995,"C10H23N2O2P","null","CCCN1CCCN(P1(=O)OC)CCC","AWMRBDUXSZJJLE-UHFFFAOYSA-N","Organic phosphoramides","Organic acids and derivatives","Organic phosphoric acids and derivatives",1,0,1]
[658,4,"Sirius","[M + H]+",258.2791407,258.27899,-0.583632451,25.45016683,"C16H35NO","2-(Tetradecylamino)ethanol","CCCCCCCCCCCCCCNCCO","ZUEIVCHBEQAIAL-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[677,4,"Sirius","[M + H]+",260.0917339,260.09201,1.061562791,21.90066732,"C14H13NO4","2-[(4-methoxybut-2-ynyloxy)methyl]benzo[c]azolidine-1,3-dione","COCC#CCOCN1C(=O)C2=CC=CC=C2C1=O","BUJYBDUFORPDLI-UHFFFAOYSA-N","Isoindolines","Organoheterocyclic compounds","Isoindoles and derivatives",1,0,0]
[721,4,"Sirius","[M + H]+",262.2012843,262.202,2.729407098,5.784483333,"C13H27NO4","null","CCCCCCOCC(CNC(C)C(=O)OC)O","QWPYCIJVIOOOSO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[742,4,"Sirius","[M + H]+",263.1641706,263.164,-0.648128163,12.74988302,"C16H22O3","null","CC(=CCCC(=CCC1=C(C=C(C=C1O)O)O)C)C","OBPNDLHORZCWQW-UHFFFAOYSA-N","Monoterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[768,4,"Sirius","[M + H]+",265.1070496,265.10699,-0.224860159,10.2653829,"C14H16O5","3-(2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one","CC(CC1=CC2=CC(=CC(=C2C(=O)O1)OC)OC)O","MXEZBPCVRNMVLQ-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Isocoumarins and derivatives",1,0,1]
[771,4,"Sirius","[M + H]+",265.1434351,265.14301,-1.603361145,5.37783355,"C15H20O4","Abscisate","CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C","JLIDBLDQVAYHNE-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[773,4,"Sirius","[M + H]+",265.1407498,265.14301,8.524637327,29.57816568,"C11H16N6O2","1,3,7-trimethyl-8-(2-propan-2-ylidenehydrazinyl)purine-2,6-dione","CC(=NNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)C","PYUACMLYLXROQH-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",1,0,0]
[782,4,"Sirius","[M + H]+",265.2525916,265.25201,-2.19279771,39.19583333,"C18H32O","Linoleyl aldehyde","CCCCCC=CCC=CCCCCCCCC=O","HXLZULGRVFOIDK-UHFFFAOYSA-N","Fatty aldehydes","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[784,4,"Sirius","[M + H]+",266.1056697,266.10501,-2.479126567,19.871167,"C10H19NO5S","null","CC(C)NC(=O)CCS(=O)(=O)CC(C)C(=O)O","UMSQMCOLMGEUNC-UHFFFAOYSA-N","Sulfones","Organosulfur compounds","Sulfonyls",1,0,1]
[795,4,"Sirius","[M + H]+",267.1954707,267.19601,2.018398404,48.12083333,"C16H26O3","null","COC(=O)CCCC=CCC=CCC=CCCCO","NUSMXQMQANDZBQ-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[830,4,"Sirius","[M + H]+",271.0383184,271.03699,-4.901249826,5.489750167,"C10H10N2O5S","null","COC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NCC#C","RDVBCGFXWOMJRY-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",1,0,0]
[853,4,"Sirius","[M + K]+",272.0431992,272.043,-0.732281294,6.545083117,"C11H11N3O3","null","CCOC(=O)C1=CC(=NC=C1)NC(=O)CC#N","AQYFESXBRKUTHJ-UHFFFAOYSA-N","Pyridinecarboxylic acids and derivatives","Organoheterocyclic compounds","Pyridines and derivatives",1,0,1]
[900,4,"Sirius","[M + H]+",274.2376699,274.23901,4.886788353,21.92583415,"C15H31NO3","null","CCCCOCCCNCCCCCC(=O)OCC","OMEYEUOGEUARBF-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[918,4,"Sirius","[M + H]+",275.2005561,275.202,5.246793265,16.1748169,"C18H26O2","(10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid","CC=CC=CC#CC=CCCCCCCCCC(=O)O","KDVOULUCGQGVQH-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[939,4,"Sirius","[M + K]+",276.1125383,276.11301,1.708510584,17.68899943,"C10H24NO3P","null","CCN(CC)C(C)P(=O)(OCC)OCC","VWTZGFNHONCDLS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[975,4,"Sirius","[M + H]+",277.2162061,277.216,-0.743593443,27.29966633,"C18H28O2","(9Z,12Z)-Octadeca-9,12-dien-17-ynoic acid","C#CCCCC=CCC=CCCCCCCCC(=O)O","WPOFIMJJIQUNRW-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[982,4,"Sirius","[M + Na]+",278.0648425,278.064,-3.02997871,29.26950073,"C12H9N5O2","4-(7H-purin-6-ylamino)benzoic Acid","C1=CC(=CC=C1C(=O)O)NC2=NC=NC3=C2NC=N3","HIPVRKVLPDDNQM-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",1,0,1]
[1005,4,"Sirius","[M + H]+",279.2318562,279.23099,-3.102091211,35.35600178,"C18H30O2","alpha-LA","CCC=CCC=CCC=CCCCCCCCC(=O)O","DTOSIQBPPRVQHS-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1030,4,"Sirius","[M + H]+",281.1722906,281.173,2.522873818,13.47226665,"C14H23F3O2","null","CCC(CC)C(=O)C=C(C(C)(CC)CC(F)(F)F)O","ZZTIHBZNBHYWJS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1033,4,"Sirius","[M + H]+",281.2475063,281.24799,1.719962514,37.18516845,"C18H32O2","Selin CLA","CCCCCCC=CC=CCCCCCCCC(=O)O","JBYXPOFIGCOSSB-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1063,4,"Sirius","[M + H]+",283.9642522,283.966,6.155117162,8.695399983,"C9H8Cl3NO3","Triclopyr-ethyl","CCOC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl","KXAVVWXJUDQGDA-UHFFFAOYSA-N","Halopyridines","Organoheterocyclic compounds","Pyridines and derivatives",1,0,0]
[1072,4,"Sirius","[M + H]+",284.2308086,284.229,-6.363024181,40.54716797,"C13H28F3N3","null","CCNC(C)CCNC(C)(C)CCNCC(F)(F)F","IOZPSYXQROHEDW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1082,4,"Sirius","[M + K]+",285.01111,285.01001,-3.859408306,8.463283283,"C10H15O3PS","Diethyl phenyl thiophosphate","CCOP(=O)(OCC)SC1=CC=CC=C1","GFWPLRWWFQJJOL-UHFFFAOYSA-N","Unassigned","Benzenoids","Benzene and substituted derivatives",1,0,1]
[1084,4,"Sirius","[M + H]+",285.0105898,285.01001,-2.034146099,10.9904836,"C9H16O2S4","[2-[[4-(hydroxymethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methanol","C1C(SC(S1)CC2SCC(S2)CO)CO","BNPGKYQFCFPDDP-UHFFFAOYSA-N","1,3-dithiolanes","Organoheterocyclic compounds","Dithiolanes",1,0,1]
[1102,4,"Sirius","[M + H]+",285.2172688,285.21701,-0.907224993,38.34549967,"C15H28N2O3","6-acetamido-N-(6-oxoheptyl)hexanamide","CC(=O)CCCCCNC(=O)CCCCCNC(=O)C","ZKMDVNBHCKXXIE-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1131,4,"Sirius","[M + H]+",287.0761434,287.077,2.983840573,24.94483235,"C12H14O8","null","C(CC(=O)OC(=O)CCC(=O)OC(=O)CCC=O)C=O","APRPRONATDYVLZ-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[1137,4,"Sirius","[M + H]+",287.1462291,287.146,-0.797698732,10.77444967,"C10H18N6O4","null","C(CCNC(=O)CNC(=O)CN=[N+]=[N-])CC(C(=O)O)N","LHBGWFVWCZJIBG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1172,4,"Sirius","[M + H]+",289.2373355,289.23801,2.331975662,22.33483277,"C16H32O4","null","CC(CCCCC(CCCCCCCCC(=O)O)O)O","UQVZNYFDCQNNMG-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1177,4,"Sirius","[M + H]+",289.273721,289.27499,4.386787811,21.10333252,"C17H36O3","2-(2-tridecoxyethoxy)ethanol","CCCCCCCCCCCCCOCCOCCO","RTRMBXZHMWADJB-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[1194,4,"Sirius","[M + H]+",290.2325845,290.233,1.431704872,4.018933367,"C15H31NO4","null","C(CCCCCC(CCO)O)CCCCCNC(=O)O","CFVYGSCEGPWIEH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[1259,4,"Sirius","[M + H]+",293.1594791,293.16101,5.222017757,19.79233398,"C13H24O7","null","COCC(COCC(COCC1CO1)OCC2CO2)O","VMZJFKJORLTFIJ-UHFFFAOYSA-N","Glycerol ethers","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[1264,4,"Sirius","[M + H]+",293.1781064,293.17801,-0.328728611,18.8969991,"C14H28O4S","null","CCCC1(CSCCOCCOCCOCCO1)C","XVHTZHOWTFPJAE-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[1270,4,"Sirius","[M + H]+",293.2111208,293.211,-0.411839938,23.33899943,"C18H28O3","9-Oxo-10,12,15-odta","CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O","ACHDMUPTZYZIGR-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1344,1,"GNPS","[M + H]+",295.2267708,295.227,0.776284012,21.32348148,"C18H30O3"," 9-Oxo-10E,12Z-octadecadienoic acid ","CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O","LUZSWWYKKLTDHU-ZJHFMPGASA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1386,4,"Sirius","[M + Na]+",297.1308564,297.133,7.214197009,23.88049927,"C13H22O6","[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate","C=CC(=O)OCC(COCCCCOCC1CO1)O","VZTBPNRTJCPFFU-UHFFFAOYSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[1398,4,"Sirius","[M + H]+",298.189019,298.18799,-3.45086333,13.4407664,"C11H28N3O4P","N''-(3-aminopropyl)-N''-[methoxy(1-methoxypropan-2-yloxy)phosphoryl]propane-1,3-diamine","CC(COC)OP(=O)(N(CCCN)CCCN)OC","ZYFBLFJOVIYRJP-UHFFFAOYSA-N","Phosphate esters","Organic acids and derivatives","Organic phosphoric acids and derivatives",1,0,1]
[1403,4,"Sirius","[M + K]+",299.0644295,299.064,-1.436174197,13.82323303,"C16H14F2O","null","CCC1=CC=C(C=C1)CC(=O)C2=C(C=CC(=C2)F)F","HPOBJTDNKPNWBD-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Stilbenes",1,0,0]
[1423,4,"Sirius","[M + H]+",300.123034,300.121,-6.77734647,13.67920023,"C17H17NO4","null","COC1=CC(=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)O)OC","XSKWREQOTRCKAM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1454,1,"GNPS","[M + H - H2O]+",301.2156578,301.216,1.135995432,30.70480952,"C20H30O3","NCGC00386056-01_C20H30O3_(5xi,9xi)-12-Hydroxyabieta-7,13-dien-18-oic acid","CC(C)C/1=C/C2=C/CC3[C@](C)(CCC[C@@]3(C)C(O)=O)C2CC1O","DYNISIGUMYFVJW-BKXYZSJASA-N","Diterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[1456,4,"Sirius","[M + H]+",301.273721,301.27399,0.892835124,52.17366537,"C18H36O3","null","CCCOCCCCCCCCCCCCCCC(=O)O","IGVAGUXLVSRGNI-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1472,4,"Sirius","[M + H]+",302.26897,302.26999,3.374532814,26.69333293,"C17H35NO3","N,N-bis(2-methoxyethyl)undecanamide","CCCCCCCCCCC(=O)N(CCOC)CCOC","CZNIEQNPBLGSRD-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1510,4,"Sirius","[M + H]+",303.0780716,303.08099,9.629142362,14.95889995,"C16H15O4P","null","C1=CC=C(C=C1)P(C2=CC=CC=C2)C(CC(=O)O)C(=O)O","BXFCKJUAMIHDAS-UHFFFAOYSA-N","Unassigned","Benzenoids","Benzene and substituted derivatives",1,0,0]
[1527,1,"GNPS","[M + H]+",303.2318562,303.233,3.772016898,35.86261112,"C20H30O2"," Isopimaric acid ","CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C","MXYATHGRPJZBNA-UHFFFAOYSA-N","Diterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[1575,4,"Sirius","[M + Na]+",306.077047,306.07599,-3.453469186,9.5663503,"C13H17NO4S","null","CC(COC)OCCS(=O)(=O)C1=CC=CC(=C1)C#N","NDVYQRAHQYPJSQ-UHFFFAOYSA-N","Benzenesulfonyl compounds","Benzenoids","Benzene and substituted derivatives",1,0,0]
[1591,4,"Sirius","[M + K]+",307.1054651,307.10699,4.965305413,33.78716633,"C13H20N2O4","null","CC#CCCNC(=O)NC(=O)CC(C)(C)CC(=O)O","HZMHMGMMNLFTGZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1595,4,"Sirius","[M + K]+",307.1306172,307.129,-5.265696173,13.98901672,"C15H24O4","null","CCCCCCCCOC(=O)C#CC(=O)OCCC","IILCQVLKUMWRDD-UHFFFAOYSA-N","Fatty alcohol esters","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1605,4,"Sirius","[M + H]+",307.1980312,307.20099,9.631453336,51.10249837,"C18H24F2N2","2-tert-butyl-1-(2-tert-butyl-4,6-difluorophenyl)-3-methylimidazol-3-ium","CC(C)(C)C1=C(C(=CC(=C1)F)F)N2C=C[N+](=C2C(C)(C)C)C","IDDXRLLHROFLSF-UHFFFAOYSA-N","Imidazoles","Organoheterocyclic compounds","Azoles",1,0,1]
[1631,4,"Sirius","[M + H]+",309.2060354,309.20599,-0.146750068,16.08131713,"C18H28O4","null","CCOC(=O)CC(C(=O)OCC)C12CC3CC(C1)CC(C3)C2","NXEQJZGDSUOYMO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1665,4,"Sirius","[M + H]+",310.2376699,310.23801,1.096409818,26.2956665,"C18H31NO3","null","C(CCCC=CCC=CCCCCC(=O)N)CCCC(=O)O","SYLYJRGQBJDGAT-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1686,4,"Sirius","[M + H]+",311.2216854,311.22198,0.946462714,16.20126648,"C18H30O4","null","CCC=CCC=CC(C=CC(CCCCCCC(=O)O)O)O","PJUSIJCDHJLUIH-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[1746,4,"Sirius","[M + H]+",313.2373355,313.237,-1.071086749,17.53016765,"C18H32O4","8,13-dihydroxy-9,11-octadecadienoic Acid","CCCCCC(C=CC=CC(CCCCCCC(=O)O)O)O","HIEIDLBUOKMENO-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1755,4,"Sirius","[M + H]+",313.273721,313.27399,0.858634961,53.31883138,"C19H36O3","null","CCCCCCC=CCCCCCCC(=O)OCC(CC)O","XBXAHVUHUAXMIS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1761,4,"Sirius","[M + H]+",314.1598135,314.16,0.593786606,23.88299967,"C15H23NO6","null","CCOC(=O)C(CCCC(C(=O)OCC)C(=O)OCC)C#N","OXNDEEAZIWRTPB-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[1786,4,"Sirius","[M + H]+",316.066307,316.064,-7.299141946,28.80283407,"C12H13NO9","null","C1=CC(=CC=C1[N+](=O)[O-])OC(C=O)C(C(C(C(=O)O)O)O)O","LUPZYXWHHSSVIW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1849,4,"Sirius","[M + Na]+",317.1570712,317.159,6.081580532,13.37790018,"C13H26O7","null","CCCCCC(COC1C(C(C(C(O1)CO)O)O)O)O","DPKJHEXWAXXROU-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1853,4,"Sirius","[M + H]+",317.2111208,317.21201,2.803311262,27.35466715,"C20H28O3","15-hydroxydehydroabietic acid","CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O","ILQLITDRYFHAGM-UHFFFAOYSA-N","Diterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[1858,4,"Sirius","[M + H]+",317.2686356,317.26901,1.179970272,26.85966593,"C18H36O4","Dioxystearinsaeure","CCCCCCCCC(C(CCCCCCCC(=O)O)O)O","VACHUYIREGFMSP-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[1859,4,"Sirius","[M + Na]+",318.0406615,318.039,-5.224252372,3.633666733,"C13H13NO5S","null","CC1=CC(=NO1)CS(=O)(=O)C2=CC=C(C=C2)CC(=O)O","LDPCLTATAABUFF-UHFFFAOYSA-N","Benzenesulfonyl compounds","Benzenoids","Benzene and substituted derivatives",1,0,1]
[1886,4,"Sirius","[M + Na]+",319.1098244,319.10999,0.519031071,23.9318339,"C11H21FN2O4S","null","CC(C)(CNC(=O)N1CCOC(C1)CS(=O)(=O)C)F","UZSKUEBCMURDIH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1900,4,"Sirius","[M + H]+",319.2162232,319.21899,8.667404154,14.03505045,"C14H30N4O2S","null","CC1CCCC(N1NS(=O)(=O)N(C)CCCNC2CC2)C","GUTDXBBZNDBNJS-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Piperidines",1,0,1]
[1905,4,"Sirius","[M + K]+",320.0742246,320.07599,5.515665202,12.32241618,"C10H19NO8","null","C(CO)N(CCO)CCOC(=O)C(C(C(=O)O)O)O","SVGADTJAVDIBEN-UHFFFAOYSA-N","Beta hydroxy acids and derivatives","Organic acids and derivatives","Hydroxy acids and derivatives",1,0,1]
[1943,4,"Sirius","[M + H]+",321.3151919,321.314,-3.709455548,42.11199952,"C22H40O","null","CCCCCCCCC=CCCCCCCC=CCCCC=O","QTEGKIKPGXAXJX-UHFFFAOYSA-N","Fatty aldehydes","Lipids and lipid-like molecules","Fatty Acyls",1,0,0]
[1954,4,"Sirius","[M + H]+",322.1873656,322.18799,1.938011408,12.25615032,"C15H23N5O3","N-[1-(1,2-dicyanoethylamino)-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide","CC(C)CC(C(=O)NC(CC#N)C#N)NC(=O)N1CCOCC1","MXVFEOPZNFFSKZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1963,4,"Sirius","[M + H]+",323.0196028,323.021,4.325279162,20.74650065,"C11H12Cl2N2O5","null","COCCC(C(=O)O)NC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl","SBSNDZBHUPSWFW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[1980,4,"Sirius","[M + H]+",323.2216854,323.224,7.160854392,41.2348348,"C19H30O4","null","CCC=CCC=CCC=CCCCCCCC(C(=O)O)C(=O)O","LDNQJOZCQZKDBW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[1988,4,"Sirius","[M + H]+",324.0866485,324.08899,7.224818097,14.24141642,"C18H13NO5","(4-acetylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate","CC(=O)C1=CC=C(C=C1)OC(=O)CN2C(=O)C3=CC=CC=C3C2=O","YCQZHVQNWCXIED-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[2036,4,"Sirius","[M + Na]+",324.250912,324.25201,3.386316711,26.81166585,"C17H35NO3","null","CCCCCCCCCOCCCNCCCCC(=O)O","VFXWDKFKDFGWMQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2037,4,"Sirius","[M + H]+",324.2492972,324.25201,8.366467798,26.83600057,"C14H33N3O5","2-[bis[2-[bis(2-hydroxyethyl)amino]ethyl]amino]ethanol","C(CN(CCO)CCO)N(CCN(CCO)CCO)CCO","RTMPMACGUYQNRG-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[2088,4,"Sirius","[M + H]+",326.228997,326.228,-3.056107998,29.6724996,"C19H29F2NO","null","CCCCCCC(C)C(C)(CC)C(=O)NC1=C(C=C(C=C1)F)F","KZXDTKPRHYFQLR-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",1,0,1]
[2130,4,"Sirius","[M + H]+",328.2482345,328.24899,2.3014968,24.89816692,"C18H33NO4","null","C(CCCC=CCC(CCCCCC(=O)N)O)CCCC(=O)O","KUBJLFNMQNMYAS-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[2146,4,"Sirius","[M + H]+",329.1230936,329.12399,2.723593622,12.03476665,"C15H20O8","Dihydromelilotoside","C1=CC=C(C(=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O","FXEOLMWSBWXMSF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[2172,4,"Sirius","[M + H]+",330.1489658,330.15201,9.220716239,12.01588338,"C13H21FN5O2P","null","CCP(=O)(CC)COC(CN1C=NC2=C(N=CN=C21)N)CF","SCISFQJGBFZYDL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2178,4,"Sirius","[M + H]+",330.2387325,330.23999,3.807921627,3.85293325,"C16H31N3O4","null","CC(C)(C)OC(=O)NCCCNC1CC1NC(=O)OC(C)(C)C","XPYNPNZESFLIRL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[2180,4,"Sirius","[M + H]+",330.2638846,330.26401,0.379696231,27.02533367,"C18H35NO4","null","C(CCCCCC(=O)O)CCCCC(CCCCCC(=O)N)O","LDLGXBALFHDBTD-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[2379,4,"Sirius","[M + H]+",337.1434351,337.14301,-1.260948581,13.4432668,"C21H20O4","[4-[[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate","CC(=C)C(=O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C(=C)C","RSUCJIJELNXPQI-UHFFFAOYSA-N","Diphenylmethanes","Benzenoids","Benzene and substituted derivatives",1,0,1]
[2388,4,"Sirius","[M + H]+",337.273721,337.27399,0.797535559,52.70583497,"C21H36O3","Glycidyl Linoleate","CCCCCC=CCC=CCCCCCCCC(=O)OCC1CO1","LOGTZDQTPQYKEN-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[2395,4,"Sirius","[M + H]+",338.1202742,338.121,2.146521512,14.5146169,"C12H23N3O4S2","null","C1CC(OC1)CNC(=O)NCCS(=O)(=O)N2CCSCC2","QXMMVLFBEOAQLO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2436,4,"Sirius","[M + H]+",340.0218553,340.02399,6.277968799,20.93666585,"C14H10ClNO7","methyl 5-[(4-chloro-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate","COC(=O)C1=CC=C(O1)COC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]","WMMUFMUBZXLWGJ-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,0]
[2495,4,"Sirius","[M + H]+",341.2322501,341.233,2.197548303,14.21331685,"C19H32O5","null","C#CCCCCCCCCCCCC(=O)CC(C(CC(=O)O)O)O","GYDKJIJPRPFSHN-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,0]
[2566,4,"Sirius","[M + Na]+",343.2203401,343.21899,-3.933710078,7.339766433,"C15H32N2O5","null","CC(CO)N1CCOCCN(CCOCCOCC1)CCO","UNZSCIWQCVXVEO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2574,4,"Sirius","[M + Na]+",344.1073016,344.10699,-0.905520693,4.079449967,"C12H23N3O3S2","null","CC(C)NC(=O)CCC(CNC(=O)CS)NC(=O)CS","ALMHXWRJDNWQCN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2599,4,"Sirius","[M + H]+",345.0968789,345.09799,3.219804323,14.81665038,"C18H16O7","(2,3,5-trimethoxy-9-oxoxanthen-1-yl) acetate","CC(=O)OC1=C2C(=CC(=C1OC)OC)OC3=C(C2=O)C=CC=C3OC","JSXVNNRNLZFLDF-UHFFFAOYSA-N","1-benzopyrans","Organoheterocyclic compounds","Benzopyrans",1,0,1]
[2607,4,"Sirius","[M + H]+",345.1226524,345.12299,0.978109282,18.75316568,"C12H26O7P2","null","CCCOP(=O)(OCCC)OP(=O)(OCCC)OCC=C","CQUIVCPOWMGHDO-UHFFFAOYSA-N","Organic pyrophosphates","Organic oxygen compounds","Organic oxoanionic compounds",1,0,0]
[2656,4,"Sirius","[M + Na]+",346.1849577,346.18301,-5.626099328,18.87033285,"C15H25N5O3","null","CCOC(=O)N1CCC(CC1)NC2=NC(=NC=C2)NCCOC","VXKBNLKAJLZMGT-UHFFFAOYSA-N","Piperidinecarboxylic acids and derivatives","Organoheterocyclic compounds","Piperidines",1,0,1]
[2683,4,"Sirius","[M + H]+",347.1085062,347.10901,1.451543998,26.61750082,"C13H18N2O9","null","COC1C(C(OC1N2C=C(C(=O)NC2=O)C(C(=O)OC)O)CO)O","OUUYMMOUHMVFLU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2690,4,"Sirius","[M + H]+",347.1462291,347.14401,-6.392321158,12.4212504,"C15H18N6O4","N''-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide","CC1=CC=C(C=C1)C(=O)NNC2=NC=NC(=C2[N+](=O)[O-])NCCOC","GRDDKEIUODETHM-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,1]
[2739,4,"Sirius","[M + H]+",349.2140132,349.215,2.825720545,27.07866618,"C18H33ClO4","null","CCCCCC(C(C=CCCCCCCCC=O)O)OC(O)Cl","WNWCOIXUNAIJGA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2740,4,"Sirius","[M + H]+",349.2373355,349.23801,1.931336168,23.74149983,"C21H32O4","null","CC(=O)OCC12CCC(C=C1CCC3C2CCC4(C3CCC4O)C)O","JCEFFHIJQLAMKR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2776,4,"Sirius","[M + H]+",351.2529856,351.25299,0.012617686,25.10016683,"C21H34O4","null","CC12CCC3C(C1CCC2C(=O)CO)CC(C4C3(CCC(C4)O)C)O","XWVOZMWRTHPMOW-UHFFFAOYSA-N","Hydroxysteroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[2809,4,"Sirius","[M + K]+",353.1109444,353.112,2.98935182,15.05311687,"C14H22N2O6","null","CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)C)OCCOC)O","CINZYPWFRVKZGV-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides",1,0,1]
[2817,4,"Sirius","[M + Na]+",353.1570712,353.15799,2.601747733,20.74833373,"C16H26O7","10-(5-carboxypentanoyloxy)-10-oxodecanoic acid","C(CCCCC(=O)OC(=O)CCCCC(=O)O)CCCC(=O)O","VFOKSNIQIJDNGS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[2859,4,"Sirius","[M + H]+",354.2863514,354.28601,-0.963515325,25.41849975,"C18H35N5O2","null","CCN1CCC(CC1)NC(=O)CN2CCN(CC2)CC(=O)NC(C)C","PTRBCRMSBVPLFB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2892,4,"Sirius","[M + Na]+",357.0513773,357.05399,7.317436783,5.921949767,"C7H10N8O8","null","CON=[N+](C(CN1C=C(C(=N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=NOC)[O-])[O-]","ZEMDVDAENLNWHX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[2951,4,"Sirius","[M + K]+",360.0875626,360.08701,-1.534518004,13.61789958,"C16H20ClN3O2","null","CC1=C(C(=NN1CC2=CC=C(C=C2)Cl)C)C(=O)NCCCO","ATXHNACMIUICCW-UHFFFAOYSA-N","Pyrazoles","Organoheterocyclic compounds","Azoles",1,0,1]
[2954,4,"Sirius","[M + K]+",360.1320142,360.129,-8.369823036,9.65668335,"C16H23N3O4","L-Leucine, N-[(phenylamino)carbonyl]-L-alanyl-","CC(C)CC(C(=O)O)NC(=O)C(C)NC(=O)NC1=CC=CC=C1","JQEOENSJIGEOMN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2960,4,"Sirius","[M + H]+",360.2159025,360.216,0.270809736,12.10476685,"C15H30N5O3P","2-N,4-N-dibutyl-6-diethoxyphosphoryl-1,3,5-triazine-2,4-diamine","CCCCNC1=NC(=NC(=N1)P(=O)(OCC)OCC)NCCCC","CTFKQUVHRADPKI-UHFFFAOYSA-N","Aminotriazines","Organoheterocyclic compounds","Triazines",1,0,0]
[2982,4,"Sirius","[M + Na]+",361.1646368,361.164,-1.763232216,9.346183267,"C16H23FN4O3","null","COCCNC(=O)CN1CCN(CC1)C(=O)NC2=CC=CC=C2F","CVOXQHAKVSUBLC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[2993,4,"Sirius","[M + H]+",361.2016358,361.202,1.008421881,21.00533243,"C14H28N6O3S","null","CCC1=NN=CN1CCNC(=NCCOCCS(=O)(=O)C)NCC","SWXGRLSPTSWARW-UHFFFAOYSA-N","Triazoles","Organoheterocyclic compounds","Azoles",1,0,1]
[2997,4,"Sirius","[M + H]+",361.2445461,361.24301,-4.252328647,7.363100183,"C16H32N4O5","null","CCCCNC(=O)OC(C)N(C(C)OC(=O)NCCCC)NC(=O)C","NXSUOCHPWKHISR-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[2998,4,"Sirius","[M + H]+",361.2497118,361.25101,3.59374497,7.343949883,"C18H33FN2O4","null","CCCCOC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCCF)C","KNQQMMGATJFSQE-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[3017,4,"Sirius","[M + H]+",362.1881328,362.185,-8.649767384,10.01454977,"C21H28ClNO2","3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpropan-1-amine","CCN(CCCC1=CC=C(C=C1)Cl)CCC2=CC(=C(C=C2)OC)OC","PPTQLHHMSSVMME-UHFFFAOYSA-N","Phenylpropylamines","Benzenoids","Benzene and substituted derivatives",1,0,1]
[3025,4,"Sirius","[M + K]+",363.0510466,363.048,-8.391727816,20.821167,"C12H20O8S","null","CC(=O)OCCC(C=O)S(C(CCOC(=O)C)C=O)(O)O","UXGZMTXOZIPGOP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[3034,4,"Sirius","[M + Na]+",363.1556453,363.15601,1.004279125,21.16999918,"C15H25N4O3P","null","CCCCCCN1C(=O)C2=C(N=CN2CP(=O)(C)C)N(C1=O)C","SZTOJJJGDSDVLT-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",1,0,1]
[3068,4,"Sirius","[M + H]+",364.1332048,364.133,-0.562387919,16.18045043,"C25H17NO2","null","C1=CC=C2C(=C1)C=CC(=C2C3=NC(=CC4=CC=CC=C43)C5=CC=CC=C5O)O","PSMMVHONKFFIRV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3093,4,"Sirius","[M + H]+",365.144223,365.14301,-3.321898453,19.74850057,"C15H24O10","null","CC1C(C(C(C(O1)OC2C(C(C(C(O2)COCC#C)O)O)O)O)O)O","CMMOFPSMVZNNIN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3103,4,"Sirius","[M + Na]+",365.2159234,365.21701,2.975107868,18.6806661,"C16H30N4O4","null","CCCCNC(=O)C(=O)NCCCCNC(=O)C(=O)NCCCC","MGLCTTMAXKIZQO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[3108,4,"Sirius","[M + H]+",365.9866676,365.98599,-1.851469779,15.00199992,"C8H16INO5S","null","COCCCS(=O)(=O)NCC(C(=O)OC)I","FHRMSSVNFIKPBM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3109,4,"Sirius","[M + H]+",366.019682,366.02301,9.092346407,15.0732666,"C12H16INO4","null","COCCOCCNC(=O)C1=CC(=C(C=C1)I)O","LCLVOGSZOPZIQO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3110,4,"Sirius","[M + H]+",366.0381912,366.04001,4.968954077,21.01366577,"C9H12ClN7O5S","null","CSC(NC(=O)C1=C(N=C(C(=N1)Cl)N)N)(OC(=O)N)OC(=O)N","WNDKCTUGPDZEBI-UHFFFAOYSA-N","Pyrazines","Organoheterocyclic compounds","Diazines",1,0,1]
[3124,4,"Sirius","[M + H]+",366.2421036,366.241,-3.013316368,28.1650004,"C16H35N3O4S","null","CC(C)CCN(CCNCCN(C)CCC(=O)C)CCS(=O)(=O)O","NVXNCWZOTGAVTD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3149,4,"Sirius","[M + K]+",367.1894695,367.189,-1.278676649,34.5375,"C19H28N4O","null","C1CCC2C(C1)CC(N2)C(=O)N3CCN(CC3)CC4=CC=CC=N4","ZECMONNMQOCGNH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3160,4,"Sirius","[M + H]+",367.2238909,367.22299,-2.453364916,13.0724996,"C16H31FN2O6","null","CCC1C(C(C(N1)COCC(C)C2C(C(C(N2)CO)O)(C)O)O)(O)F","CDYKQGWFPJEOJK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3161,4,"Sirius","[M + H]+",367.2479002,367.24899,2.967501694,24.23600057,"C21H34O5","null","CCCCCC(C=CC1C(CC(C1CC#CCCCC(=O)OC)O)O)O","GYPGTUAFSDZKQM-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[3163,4,"Sirius","[M + Na]+",367.2454923,367.24799,6.801257102,21.4486674,"C19H36O5","null","CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC","KFYQSRAGBTWJRF-UHFFFAOYSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[3166,4,"Sirius","[M + H]+",367.2479002,367.24899,2.967501694,21.06033325,"C21H34O5","null","CCCCCC(CC=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O","HVRFHFUEUDHLOC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3169,4,"Sirius","[M + Na]+",367.2971339,367.29901,5.107827544,34.79983317,"C24H40O","null","CC(C)C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C","XIYMPCGSRAVNHD-UHFFFAOYSA-N","Pregnane steroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[3202,4,"Sirius","[M + H]+",369.1180082,369.11899,2.659792714,7.7241333,"C17H20O9","null","CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O","BOLMALFORSMGQY-UHFFFAOYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",1,0,1]
[3205,4,"Sirius","[M + H]+",369.1338858,369.133,-2.39970959,20.91466675,"C13H26N2O6P2","Phosphonic acid, [2-(1H-pyrazol-1-yl)ethylidene]bis-, tetraethyl ester","CCOP(=O)(C(CN1C=CC=N1)P(=O)(OCC)OCC)OCC","XMXDUMYXXYJAFS-UHFFFAOYSA-N","Bisphosphonates","Organic acids and derivatives","Organic phosphonic acids and derivatives",1,0,1]
[3209,4,"Sirius","[M + Na]+",369.1776198,369.17599,-4.414653293,22.56716715,"C14H27ClN6O2","null","CC(C)CCNC1=NC(=NC(=N1)Cl)NCCOCCOCCN","BDKHOJZPZKUSCS-UHFFFAOYSA-N","Aminotriazines","Organoheterocyclic compounds","Triazines",1,0,1]
[3219,4,"Sirius","[M + H]+",369.213246,369.21399,2.015102407,12.46108297,"C17H28N4O5","tert-butyl 2-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate","CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)N","FMYYAQUJMCKTPN-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[3222,4,"Sirius","[M + H]+",369.2635503,369.26401,1.245038746,23.9581665,"C21H36O5","null","CCCCCC(=O)CCC1C(CC(=O)C1CCCCCCCC(=O)O)O","GYLJHKPBJAAUGR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3272,4,"Sirius","[M + H]+",371.0473692,371.048,1.70009271,9.593883267,"C13H22O4S4","2,5-bis(tert-butylsulfonyl)-3-methylsulfanylthiophene","CC(C)(C)S(=O)(=O)C1=CC(=C(S1)S(=O)(=O)C(C)(C)C)SC","PVVCMLVIBLXGSE-UHFFFAOYSA-N","Aryl thioethers","Organosulfur compounds","Thioethers",1,0,1]
[3289,4,"Sirius","[M + Na]+",371.2797832,371.27899,-2.136350349,30.75199992,"C18H41N2O2P","amino-(octadecylamino)phosphinate","CCCCCCCCCCCCCCCCCCNP(=O)(N)O","OMIZKUKJCZLYSD-UHFFFAOYSA-N","Organic phosphoramides","Organic acids and derivatives","Organic phosphoric acids and derivatives",1,0,1]
[3297,4,"Sirius","[M + H]+",372.0210881,372.01901,-5.586058627,14.81914978,"C14H5N5O8","null","C1=CC(=C2C3=C1C(=O)NC4=C(C=C(C(=C34)C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","SKHWQEUIEYVPGT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3298,4,"Sirius","[M + K]+",372.0592432,372.05701,-6.002305937,11.64018352,"C15H15N3O6","null","CCNC(=O)COC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]","ZFZUKYHHRQDWQP-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",1,0,1]
[3299,4,"Sirius","[M + H]+",372.0703604,372.069,-3.656359439,15.57630005,"C12H14N5O7P","Etheno-amp","C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O","IRLXSDZTLYOBQH-UHFFFAOYSA-N","Purine ribonucleotides","Nucleosides, nucleotides, and analogues","Purine nucleotides",1,0,1]
[3314,4,"Sirius","[M + K]+",373.0509047,373.05099,0.228697959,10.65496623,"C15H12F2N4O3","null","CC(=O)C1=C(C=CC=N1)C(=O)NNC(=O)NC2=CC(=CC(=C2)F)F","OJZZNGDJWFLAMI-UHFFFAOYSA-N","N-phenylureas","Benzenoids","Benzene and substituted derivatives",1,0,1]
[3385,4,"Sirius","[M + H]+",377.3261505,377.32501,-3.022614377,34.15333252,"C21H44O5","3,6,9,12-Tetraoxapentacosan-1-ol","CCCCCCCCCCCCCOCCOCCOCCOCCO","XGJLRCKXPUPYKH-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[3395,4,"Sirius","[M + H]+",378.2057181,378.20599,0.718941548,12.97458293,"C16H31N3O5S","null","CCCCNC(=O)CCN(C1CCN(CC1)C(=O)OCC)S(=O)(=O)C","DKFRDAJOZNSPID-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[3423,4,"Sirius","[M + H]+",379.2161589,379.216,-0.419001308,21.89600017,"C18H36O4P2","null","COP(=O)(OC)OP(C)(C1CCCC1)(C2CCCC2)C3CCCC3","XSIAABDFNZGFRV-UHFFFAOYSA-N","Phosphate esters","Organic acids and derivatives","Organic phosphoric acids and derivatives",1,0,1]
[3443,4,"Sirius","[M + K]+",380.2098706,380.20999,0.314005426,39.12783203,"C21H31N3O","null","C1CC1CN2CCC(CC2)C(=O)N3CCN(CC3)CC4=CC=CC=C4","SPYURCWKEDNRCQ-UHFFFAOYSA-N","Piperidinecarboxylic acids and derivatives","Organoheterocyclic compounds","Piperidines",1,0,1]
[3447,4,"Sirius","[M + H]+",380.2656159,380.26501,-1.593404557,21.26300048,"C19H33N5O3","null","C1CC1N2CCC(CC2)NC(=O)N3CCN(CC3)C(=O)CN4CCOCC4","NEUJUMDVNBKQHZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[3448,4,"Sirius","[M + Na]+",380.335979,380.33701,2.71076433,32.25,"C19H43N5O","null","CCNC(=NCCCCCCCN(C)C)NCCN(C)CCCOC","DBXZORWCLVKHNQ-UHFFFAOYSA-N","Guanidines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[3494,4,"Sirius","[M + K]+",382.1487269,382.14801,-1.875974704,26.87766723,"C14H25N5O5","null","CC(C(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C","GBHPCRFJVJKPFF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3519,4,"Sirius","[M + H]+",383.1522856,383.15302,1.916852959,16.15411682,"C19H26O6S","null","CCOC(=O)C(=CCCC1(C(O1)COS(=O)(=O)C2=CC=C(C=C2)C)C)C","DSHPAZSLUTVFOC-UHFFFAOYSA-N","Benzenesulfonic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,1]
[3524,4,"Sirius","[M + Na]+",383.2040214,383.20401,-0.029655222,21.31199952,"C18H32O7","null","CCCCOCC1C(C(CC(O1)OC(=O)C)OC(=O)C)OCCCC","DJNUGEDJSVGITD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3532,4,"Sirius","[M + H]+",383.3672275,383.367,-0.593353105,39.04049887,"C28H46","null","CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C)C4)C)C","AORVSJGVLXIBBQ-UHFFFAOYSA-N","Cholestane steroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[3550,4,"Sirius","[M + H]+",384.1257535,384.129,8.451535812,21.62816568,"C13H25N3O6S2","null","CS(=O)(=O)N1CCC(CC1)C(=O)NCCS(=O)(=O)N2CCOCC2","XUKUFFOGSTUDIC-UHFFFAOYSA-N","Piperidinecarboxylic acids and derivatives","Organoheterocyclic compounds","Piperidines",1,0,1]
[3582,4,"Sirius","[M + K]+",385.1524153,385.15302,1.569994181,16.1821167,"C19H26N2O4","null","CCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)C(=O)N3CCOCC3","WVKCNMMHHDXKNW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3591,4,"Sirius","[M + H]+",385.2445461,385.24399,-1.443563078,19.05616658,"C18H32N4O5","null","CCOC(=O)N1CCC(CC1)NCC(=O)NC2CCN(CC2)C(=O)OCC","WUHYYAIJFUGWJX-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[3601,4,"Sirius","[M + Na]+",386.1758495,386.17599,0.363771968,12.33286642,"C12H25N7O6","null","CC(C(C(=O)N)NC(=O)NC(CC(=O)N)C(=O)NNCC(CO)N)O","NUHOUCVYRQYQMJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3649,1,"GNPS","[M + H]+",387.2013439,387.202,1.694412736,5.855925,"C19H30O8","roseoside","CC([C@@](/C=C/[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C)(O)C(C)(C)C2)=CC2=O","SWYRVCGNMNAFEK-MHXFFUGFSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[3655,4,"Sirius","[M + H]+",387.2754523,387.27301,-6.306476147,24.41833293,"C22H34N4O2","1-cyclohexyl-3-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]urea","C1CCC(CC1)NC(=O)NCC2=CC=C(C=C2)CNC(=O)NC3CCCCC3","NNKDFVGZMRSMLX-UHFFFAOYSA-N","Unassigned","Benzenoids","Benzene and substituted derivatives",1,0,1]
[3657,4,"Sirius","[M + H]+",387.346886,387.34799,2.850274246,42.03416748,"C23H46O4","1-arachidonyl-glycerol","CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O","UMEKPPOFCOUEDT-UHFFFAOYSA-N","Monoradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[3690,4,"Sirius","[M + Na]+",390.1305391,390.133,6.307746333,8.6636495,"C13H25N3O7S","null","CC(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CONO","QQFUIZPFRUOWMT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3696,4,"Sirius","[M + H]+",390.2598618,390.258,-4.770792655,19.22133382,"C18H35N3O6","tert-butyl N-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate","CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C","HRFLPCWIULDBOE-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[3705,4,"Sirius","[M + Na]+",391.1965254,391.19299,-9.037452332,10.1782664,"C18H24N8O","null","CCC(C)N1C=NC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)NC","KCRKKYVOHGOBEJ-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",1,0,1]
[3716,4,"Sirius","[M + H]+",392.1122116,392.10901,-8.165157949,4.274166867,"C14H21N3O8S","null","C(CC(=O)NC(CSC(CC=O)C=O)C(=O)NCC(=O)O)C(C(=O)O)N","MSNITMIMAWBSOS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[3720,4,"Sirius","[M + H]+",392.1645049,392.164,-1.287502168,26.3361674,"C27H21NO2","null","CCOC1=CC=C(C=C1)C2=CC(=NC3=C2C4=CC=CC=C4C=C3)C5=CC=CC=C5O","GMBAZFNGTCXLAA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3761,4,"Sirius","[M + H]+",393.223142,393.22,-7.990397233,37.93283285,"C17H32N2O8","null","CCC(=O)NCCOCOCCOCC(=O)NCCOCCOCC(=O)C","WPTZIIMTUMSOTN-UHFFFAOYSA-N","Carboxylic acid derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[3781,4,"Sirius","[M + H]+",394.2435431,394.24399,1.133612715,8.20168355,"C18H35NO8","null","CC1(OC2CC(OC(C2O1)COCCOCCOCCOCCN)OC)C","AOEBBOVZXCTSPO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[3783,4,"Sirius","[M + H]+",394.3468264,394.34698,0.389565555,48.53216553,"C28H43N","Benzenemethanamine, N-(phenylmethyl)-N-tetradecyl-","CCCCCCCCCCCCCCN(CC1=CC=CC=C1)CC2=CC=CC=C2","AKRUVGMIRPICKX-UHFFFAOYSA-N","Phenylmethylamines","Benzenoids","Benzene and substituted derivatives",1,0,1]
[3796,1,"GNPS","[M + H]+",395.1336583,395.135,3.395588849,5.933655128,"C19H22O9","aloesin","CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1","HKIKAXXIWJHWLY-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[3839,4,"Sirius","[M + K]+",396.9100425,396.90799,-5.171334545,23.2568339,"C10H12ClIO4","1-chloro-4-iodo-2,3-bis(methoxymethoxy)benzene","COCOC1=C(C=CC(=C1OCOC)I)Cl","GXOYUVZPQHNLGF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3845,4,"Sirius","[M + H]+",397.1129228,397.11301,0.219484121,3.8403834,"C18H20O10","[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate","CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C)O)O)O)O","DJHBOAZVALEBCS-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[3853,4,"Sirius","[M + H]+",397.2220794,397.22299,2.292505779,11.6977834,"C21H32O7","(2E,4E)-3-methyl-5-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]penta-2,4-dienal","CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=CC(=CC=O)C","ZQFVXOXTIBMBNK-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[3861,4,"Sirius","[M + H]+",397.3828775,397.384,2.824633101,40.05916748,"C29H48","null","CC(C)C(=CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C=C","PGPTVWNCKFSOGR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3907,1,"GNPS","[M + H]+",399.2506162,399.251,0.96125495,30.78583333,"C18H39O7P","LU061001 Tris(2-butoxyethyl) phosphate","CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC","WTLBZVNBAKMVDP-UHFFFAOYSA-N","Phosphate esters","Organic acids and derivatives","Organic phosphoric acids and derivatives",1,0,1]
[3911,4,"Sirius","[M + H]+",399.3918195,399.39001,-4.530589035,48.25749918,"C20H46N8","null","C1CNCCNCCC(NCCNC1)C2CCNCCNCCCNCCN2","SSZPWXMUPKDNAG-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[3912,4,"Sirius","[M + H]+",399.3985276,399.39801,-1.295950373,49.23216553,"C29H50","null","CC=C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C","LGUWHXABWKRDMD-UHFFFAOYSA-N","Cholestane steroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[3938,3,"DR","[M + 2H]+",800.4063109,400.708,3.011080388,19.43683333,"C39H61NO16","Deltamycin_X_4B-Ac","COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2/C=C/C(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(C)=O)C(C)O2)C(N(C)C)C1O","BSLHJKFVBDZBEO-VAWYXSNFSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[3945,4,"Sirius","[M + H]+",401.1230936,401.12399,2.234720491,11.4153005,"C21H20O8","Ambap71802-05-6","C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O","RZLRADQNIZRGRA-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[3946,4,"Sirius","[M + H]+",401.1289668,401.12799,-2.435202789,14.29436645,"C14H24O13","2-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]acetic acid","C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COCC(=O)O)O)O)O)O","SKJFUEXJGXVPQT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3979,4,"Sirius","[M + H]+",402.2347097,402.23599,3.182927515,9.562166333,"C17H31N5O6","null","CC1(OC(C(O1)C(=O)NCCCNC(=O)CCC(=O)N)C(=O)NCCCN)C","FUGWTVGPYVHXMN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[3998,4,"Sirius","[M + H]+",403.1623533,403.16299,1.579271947,43.78299967,"C16H23FN4O7","4-[3-[4-amino-1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid","C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)F)N)CCCNC(=O)CCC(=O)O","BRBSIMSKNLYYHM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4006,4,"Sirius","[M + K]+",403.1755508,403.17401,-3.821595544,15.23286642,"C19H24N8","null","CC1=NC(=CC(=N1)N2CCN(CC2)C)CN(C)C3=NC=NC4=C3N=CC=C4","OPUIJJONUDZDQA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4020,3,"DR","[M + 2H]+",805.5460393,403.275,-4.11041101,19.77416667,"C46H76O11","Oligomycin_A_34-Methyl","CCC(O)CC1OC2(CCC1C)OC1CCC(CC)/C=C/C=C/CC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)/C=C/C(=O)OC(C1C)C2C","BBXPKWAURBGKEO-JJTREALJSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",1,0,1]
[4020,4,"Sirius","[M + Na]+",403.277855,403.27499,-7.104333447,19.77416585,"C18H40N2O6","null","COCCN(CCOC)CCOCCOCCN(CCOC)CCOC","YWNRVSYIZCHBHT-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[4041,4,"Sirius","[M + K]+",404.1501628,404.151,2.071463389,29.41983235,"C19H28ClN3O2","N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide","CC1CN(CC(O1)C)C(=O)NCC2CCN(C2)C3=C(C=CC(=C3)Cl)C","SNEWPENCZFCWGW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4094,4,"Sirius","[M + H]+",405.239541,405.242,6.067989004,17.96649983,"C19H33FN2O6","null","CCCCOCCC(C(C(N1C=CC(=O)NC1=O)OCOC)F)OCCCC","SGFPANLLDDFYED-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4122,4,"Sirius","[M + H]+",406.9290084,406.92999,2.412169228,23.92916667,"C12H8ClIN2O4","null","C1=CC(=CC=C1[N+](=O)[O-])I(C2=CC=C(C=C2)[N+](=O)[O-])Cl","JPZSYMRBPWCSCT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[4127,4,"Sirius","[M + H]+",407.1747523,407.17499,0.583749017,26.94883423,"C19H26N4O4S","null","CCOC1=C(C=C(C=C1)S(=O)(=O)NCC2=NC(=CC(=N2)N3CCOCC3)C)C","FFGHXBLVDOVDSO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4141,4,"Sirius","[M + H]+",407.3367152,407.336,-1.755779013,32.25833333,"C22H46O6","Laureth-5","CCCCCCCCCCCCOCCOCCOCCOCCOCCO","LAPRIVJANDLWOK-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4148,4,"Sirius","[M + H]+",408.1798973,408.177,-7.09806775,23.72283325,"C16H29N3O7S","null","CCCC(CCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N","HNVRPZRIBUVDIB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[4165,3,"DR","[M + H]+",409.1493083,409.15,1.690460711,5.446866667,"C20H24O9","Dihydro-4-hydroxy-3-methyl-2(3H)-furanone_O-(6-O-E-Cinnamoyl-√é¬≤-D-glucopyranoside)","CC1C(=O)OCC1OC1OC(COC(=O)/C=C/c2ccccc2)C(O)C(O)C1O","UTIATVZKLZDAQF-BQYQJAHWSA-N","Cinnamic acid esters","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",1,0,1]
[4165,4,"Sirius","[M + H]+",409.1493083,409.14999,1.666019838,5.446866867,"C20H24O9","7-methoxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one","CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)OC","CNMGVPHFWMWCGL-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4178,4,"Sirius","[M + H]+",409.2180566,409.21399,-9.937597686,21.53200073,"C17H32N2O9","N-[(2S,4S,5R)-4-hydroxy-2-[(3R,4R,6R)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(methylamino)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide","CC1C(OC(C(C1O)NC(=O)C)OC2C(OC(C(C2O)NC)OC)CO)CO","MKSJQCQUNATFLI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4179,4,"Sirius","[M + H]+",409.2180566,409.22198,9.587451779,19.46399943,"C17H32N2O9","AmbotzBAA1485","CC(C)(C)OC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O","QXIKSCWOIOVKSH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[4187,4,"Sirius","[M + H]+",409.3788548,409.38199,7.658431676,39.6348348,"C25H48N2O2","null","CCCCCC=CCC=CCCCCCCCC(=O)NCCCCCCONC","RREOTHBLXWLJRM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4222,4,"Sirius","[M + H]+",411.0863142,411.08899,6.509130785,25.91166585,"C25H14O6","null","C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC5=CC=CC=C5OC4=O","QZAYPITWWXWLOV-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Coumarins and derivatives",1,0,1]
[4225,1,"GNPS","[M + H]+",411.1285729,411.129,1.038836959,8.385229167,"C19H22O10","aloenin","COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1","KFJNVVJUICKJEQ-LQDZTQBFSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4248,3,"DR","[M + H]+",411.3621421,411.364,4.516457444,48.21733333,"C29H46O","2-(7,9-Pentacosadiynyl)furan_2-(7,9-Pentacosadiynyl)furan","CCCCCCCCCCCCCCCC#CC#CCCCCCCc1ccco1","CFDYKDGPKQJVMH-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Heteroaromatic compounds",1,0,1]
[4248,4,"Sirius","[M + H]+",411.3621421,411.36401,4.540766705,48.21733398,"C29H46O","null","CC(C)C(C)C(=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C","RJXSEADMSNCOHI-UHFFFAOYSA-N","Gorgostanes and derivatives","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[4274,4,"Sirius","[M + H]+",412.1979303,412.19699,-2.281142325,19.63216757,"C21H25N5O4","null","CC1=NC=C(C(=N1)CCNC(=O)C2=CC=C(C=C2)NC(=O)C)C(=O)N3CCOCC3","GWZZAHCYCVGBGS-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,0]
[4296,4,"Sirius","[M + Na]+",413.0479146,413.048,0.206639422,15.82946675,"C18H14O10","null","COC1=C(C(=C(C(=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)O)OC)C(=O)O)C(=O)O","DGCIQIWJOHDCLW-UHFFFAOYSA-N","Biphenyls and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,1]
[4324,4,"Sirius","[M + H]+",413.3777922,413.37799,0.47860313,42.80766602,"C29H48O","4alpha-demethyldinosterol","CC(C)C(C)C(=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C","SXOOOXJHQQTJJY-UHFFFAOYSA-N","Gorgostanes and derivatives","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[4339,4,"Sirius","[M + Na]+",414.1400548,414.13901,-2.522829231,8.469116717,"C15H26N3O7P","null","CC(C)OP(=O)(COC1COC(C1O)N2C=CC(=NC2=O)N)OC(C)C","UVPHQPLOLYQCGL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4386,4,"Sirius","[M + H]+",415.2115147,415.211,-1.239562536,26.17333373,"C24H30O6","Inspra-d3","CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC","JUKPWJGBANNWMW-UHFFFAOYSA-N","Steroid lactones","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,0]
[4401,4,"Sirius","[M + H]+",415.2537734,415.25601,5.386036436,13.19295043,"C18H38O10","Epitope ID:159256","C(COCCOCCOCCOCCOCCOCCOCCOCCO)O","YZUUTMGDONTGTN-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4407,3,"DR","[M + H]+",415.3570567,415.357,-0.136537966,45.514,"C28H46O2","Plastoquinone_6',7',10',11',14',15'-Hexahydro","CC1=C(C)C(=O)C(C/C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)=CC1=O","ZPVFWTSVFVOTQH-QJOMJCCJSA-N","Diterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[4407,4,"Sirius","[M + H]+",415.3570567,415.35699,-0.160613645,45.51400147,"C28H46O2","null","CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCC=C(C)CCCC(C)C)O","RBMKQBQEHHXQQK-UHFFFAOYSA-N","Quinone and hydroquinone lipids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[4408,4,"Sirius","[M + H]+",415.3781861,415.379,1.959463526,44.7738322,"C25H50O4","Behenin","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O","OKMWKBLSFKFYGZ-UHFFFAOYSA-N","Monoradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[4437,4,"Sirius","[M + H]+",416.3635391,416.366,5.910521032,48.71549887,"C26H45N3O","null","CCCN1CCC(CC1)N(CC2CCN(CC2)CC3=CC=CC=C3OC)CC(C)C","PDWOWYHLIOEECF-UHFFFAOYSA-N","Benzylpiperidines","Organoheterocyclic compounds","Piperidines",1,0,0]
[4451,4,"Sirius","[M + H]+",417.1478689,417.147,-2.082882054,8.85331625,"C21H24N2O5S","null","CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)NC3=CC=CC=C3C(=O)OC","MKZVVRXQIZJBEN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4469,3,"DR","[M + 2H]+",833.4225871,417.212,-7.026547654,23.6575,"C39H60N8O10S","cyclosquamosin_G","CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O","VUONXKFMSHMZHX-YBHJFCMQSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[4469,4,"Sirius","[M + H]+",417.2092232,417.21201,6.679491322,23.65749918,"C16H28N6O7","null","C1CN(CCN1)NC(CC(=O)O)C(=O)OC(=O)C(CC(=O)O)NN2CCNCC2","OJBFFUOOCSKSPH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[4474,3,"DR","[M + H]+",417.2482941,417.246,-5.498224069,23.456,"C21H36O8","Erythronolide_H_Erythronolide_H","CC1CC2(CO2)C(O)C(C)C(O)C(C)C(=O)OC(C(C)O)C(C)C(O)C(C)C1=O","LYGBWKRVYQFDQX-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",1,0,1]
[4474,3,"DR","[M + 2H]+",833.4893122,417.246,-5.498224069,23.456,"C42H72O16","Lankamycin,_9CI_4A-O-De-Ac,_15-Ac","COC1CC(C)OC(OC2C(C)CC(C)(O)C(=O)C(C)C(OC(C)=O)C(C)C(C(C)C(C)OC(C)=O)OC(=O)C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C2C)C1O","QFHKZIKBZARAAS-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",1,0,1]
[4476,1,"GNPS","[M + H]+",417.3727068,417.373,0.702546643,48.69680555,"C28H48O2"," .beta.-Tocopherol ","CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O","WGVKWNUPNGFDFJ-UHFFFAOYSA-N","Quinone and hydroquinone lipids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[4507,1,"GNPS","[M + H]+",419.1336583,419.135,3.201154759,12.18432436,"C21H22O9","PB006162 Aloin|1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one","C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O","AFHJQYHRLPMKHU-UHFFFAOYSA-N","Unassigned","Benzenoids","Anthracenes",1,0,1]
[4549,4,"Sirius","[M + H]+",420.3319642,420.332,0.085265933,38.48299967,"C22H45NO6","null","CCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CN)O)O)O)O","NFCDKLMLYWYEBW-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[4582,4,"Sirius","[M + H]+",421.3523653,421.353,1.506442342,34.15916748,"C23H48O6","3,6,9,12,15-Pentaoxaoctacosan-1-ol","CCCCCCCCCCCCCOCCOCCOCCOCCOCCO","FJJPDQOHCDOSQU-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4620,4,"Sirius","[M + H]+",423.1973212,423.19699,-0.782519743,13.43153382,"C17H30N2O10","null","CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)NC(=O)C","QGBTYVBMHPHUTQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4621,4,"Sirius","[M + H]+",423.2026813,423.20001,-6.312173764,8.356050117,"C23H26N4O4","N-[4-(acetylamino)phenyl]-2-(2,4-dioxo-3-pentyl-3,4-dihydroquinazolin-1(2H)-yl)acetamide","CCCCCN1C(=O)C2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=C(C=C3)NC(=O)C","CCCZCOUCSPDKMV-UHFFFAOYSA-N","Benzodiazines","Organoheterocyclic compounds","Diazanaphthalenes",1,0,1]
[4637,4,"Sirius","[M + Na]+",423.271707,423.271,-1.670324685,39.11533203,"C22H40O6","10,16-diacetyloxyhexadecyl acetate","CC(=O)OCCCCCCCCCC(CCCCCCOC(=O)C)OC(=O)C","ZBNYICUEWAOZGY-UHFFFAOYSA-N","Fatty alcohol esters","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[4638,3,"DR","[M + H]+",423.3985276,423.399,1.115732442,49.26433333,"C31H50","betulinaldehyde","C=C[C@]12CC[C@@H](C(=C)C)[C@H]1[C@@H]1CC[C@@H]3[C@@](C)(CC[C@@H]4C(C)(C)[C@@H](C)CC[C@@]43C)[C@@H]1CC2","AKUYURNRLXSOLV-AYKZKCBTSA-N","Estrane steroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[4638,4,"Sirius","[M + H]+",423.3985276,423.39899,1.092114084,49.26433512,"C31H50","5a,5b,8,8-tetramethyl-3a-prop-1-enyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene","CC=CC12CCC(C1C3CCC4C5CCCC(C5CCC4(C3(CC2)C)C)(C)C)C(=C)C","FIKYUTOMMDGFIY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4664,4,"Sirius","[M + H]+",424.3605789,424.36301,5.728774522,32.2736674,"C18H45N7O4","null","CCCNCCOC(OCCNCCN)(OCCNCCN)OCCNCCN","WRWIVYSLBOHELU-UHFFFAOYSA-N","Ortho esters","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4672,4,"Sirius","[M + H]+",425.144223,425.14499,1.80416568,11.76140035,"C20H24O10","Rutarin","CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O","JWWFVRMFYKPZNE-UHFFFAOYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",1,0,1]
[4675,3,"DR","[M + 2H]+",849.3175554,425.163,1.374244702,23.55566667,"C41H52O19","3,4',5,7-Tetrahydroxy-8-prenylflavone_4'-Me_ether,_3-O-[3,5-dideoxy-2-C-(ethoxycarbonyl)-√é¬≤-D-erythro-pentofuranosyl-(1√¢‚Ä†‚Äô2)-√é¬±-L-rhamnopyranoside],_7-O-√é¬≤-D-glucopyranoside","CCOC(=O)C1(O)CC(C)OC1OC1C(Oc2c(-c3ccc(OC)cc3)oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)OC(C)C(O)C1O","KTSOJAXRNPFVKP-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[4675,4,"Sirius","[M + Na]+",425.1656192,425.16299,-6.183943715,23.5556661,"C17H22N8O4","N''-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide","C1COCCN1CCCNC2=C(C(=NC=N2)NNC(=O)C3=CN=CC=C3)[N+](=O)[O-]","VSWAMNWNOYWLKM-UHFFFAOYSA-N","Pyridinecarboxylic acids and derivatives","Organoheterocyclic compounds","Pyridines and derivatives",1,0,1]
[4677,4,"Sirius","[M + K]+",425.1697967,425.172,5.182156868,7.372283433,"C19H26N6O3","null","C1CN(CCN1C2=NC=CC(=N2)NCCN3CCOCC3)C(=O)C4=CC=CO4","GGPWLGYDBTTZMB-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",1,0,1]
[4722,4,"Sirius","[M + H]+",426.3941705,426.39499,1.921945659,42.11149902,"C26H51NO3","9-Octadecenamide, N,N-bis(2-ethoxyethyl)-, (Z)-","CCCCCCCCC=CCCCCCCCC(=O)N(CCOCC)CCOCC","OLRUHEYEGYYXPI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4729,4,"Sirius","[M + H]+",427.1234875,427.12201,-3.45925512,8.531599933,"C19H22O11","null","CC1=C(C2=C(C(=CC(=C2)O)O)C(=O)O1)COC3C(C(C(C(O3)COC(=O)C)O)O)O","LYSRWWLDCUPVGA-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Isocoumarins and derivatives",1,0,1]
[4739,4,"Sirius","[M + K]+",427.2092615,427.21201,6.433592539,23.86649983,"C20H36O7","null","CCC1C(C(C(C(=O)C(CC(CC(C(C(C(=O)O1)C)O)C)O)C)C)O)(C)O","WJECQZLPSXYQEL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[4746,4,"Sirius","[M + H]+",427.3084059,427.30801,-0.926418393,15.61523335,"C23H43N2O3P","null","CCCCCC=CCC=CCCCCCCCC(=O)NCCCP(CC(=O)N)O","HYFDFLFDTCKTTI-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[4760,4,"Sirius","[M + H]+",428.155122,428.155,-0.284943537,8.496449783,"C19H25NO10","Lucumine","C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O","YYYCJNDALLBNEG-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[4765,4,"Sirius","[M + H]+",428.217997,428.21799,-0.016412202,15.83781637,"C23H29N3O5","ethyl N-[4-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]phenyl]carbamate","CCOC(=O)NC1=CC=C(C=C1)C(=O)N2CCN(CC2)CCOC3=CC=C(C=C3)OC","SKMBUHOQJUGSLM-UHFFFAOYSA-N","Phenylcarbamic acid esters","Benzenoids","Benzene and substituted derivatives",1,0,1]
[4791,4,"Sirius","[M + K]+",429.1961719,429.19601,-0.377319444,14.31936645,"C19H32F2N2O4","null","CC(C)(C)OC(=O)NC(CCC(C(C=C)NC(=O)OC(C)(C)C)(F)F)C=C","XBGICZGBIOXGOV-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[4835,4,"Sirius","[M + K]+",431.1314051,431.133,3.699331761,5.560116583,"C17H28O10","null","COC(=O)C1COC(C2C1CCC2CO)OC3C(C(C(C(O3)CO)O)O)O","CTAZVKNVROMLOL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4874,4,"Sirius","[M + H]+",432.1781796,432.181,6.526085136,25.82683308,"C19H30NO8P","null","CCC1C(CCO1)OP(OCCC#N)OCC2C(CCO2)OC(=O)CCC(=O)C","WMNRSKXYISWAEZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4892,4,"Sirius","[M + K]+",432.8811925,432.87799,-7.39809848,20.12166748,"C9H17Br2O5P","null","CCOC(=O)CCP(=O)(OCCBr)OCCBr","IRUUPSAAXJHQRG-UHFFFAOYSA-N","Phosphonic acid diesters","Organic acids and derivatives","Organic phosphonic acids and derivatives",1,0,1]
[4897,1,"GNPS","[M + Na]+",433.1105149,433.111,1.120026968,8.491388888,"C19H22O10","Aloenin","O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C","KFJNVVJUICKJEQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[4953,4,"Sirius","[M + Na]+",433.2381154,433.23401,-9.476236642,19.81300048,"C15H34N6O7","null","CC(COCCOC(=O)NCCN(CCN)CCN(C)[N+](=NO)[O-])OCCO","FFTLEAJSQOIAFB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[4963,4,"Sirius","[M + K]+",433.7683304,433.76801,-0.738588353,19.71283367,"C7H8Br2ClNO2S2","null","C1=C(SC(=C1Cl)Br)S(=O)(=O)NCCCBr","DVTYGJYXQXVTHK-UHFFFAOYSA-N","2,3,5-trisubstituted thiophenes","Organoheterocyclic compounds","Thiophenes",1,0,1]
[4972,4,"Sirius","[M + H]+",434.1856513,434.185,-1.500153161,25.85033367,"C20H27N5O4S","null","CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)N(CCC#N)CCC#N","QFWXWHSACFIAHR-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",1,0,0]
[5002,4,"Sirius","[M + Na]+",435.2326361,435.23199,-1.484550802,31.94966633,"C18H32N6O5","null","CCC(=NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)N=O)C=O","GPOAKKNILIVUAB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5007,4,"Sirius","[M + H]+",435.3502571,435.354,8.597417274,20.125,"C24H50O4S","Didodecyl sulfate","CCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCC","DSAJRCNSPOSHPL-UHFFFAOYSA-N","Sulfuric acid esters","Organic acids and derivatives","Organic sulfuric acids and derivatives",1,0,1]
[5018,4,"Sirius","[M + H]+",436.139078,436.14099,4.383875957,15.07743327,"C24H21NO7","dimethyl 4-[4-[(2-phenoxyacetyl)amino]phenoxy]benzene-1,2-dicarboxylate","COC(=O)C1=C(C=C(C=C1)OC2=CC=C(C=C2)NC(=O)COC3=CC=CC=C3)C(=O)OC","BWPKNBRJWHTEHH-UHFFFAOYSA-N","Diphenylethers","Benzenoids","Benzene and substituted derivatives",1,0,0]
[5020,4,"Sirius","[M + H]+",436.1602074,436.16101,1.840191997,11.34651693,"C21H25NO9","4-Aminophlorizin","C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)N","ZOUNSRHGQVWZJN-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[5052,4,"Sirius","[M + Na]+",437.2020047,437.20099,-2.32088221,31.89233398,"C19H26N8O3","null","CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=NC=CC=N4)O","YWCAKTQIKXGNBM-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",1,0,1]
[5072,4,"Sirius","[M + Na]+",438.0867597,438.09,7.396324956,8.475033567,"C14H17N5O10","null","C(CC(=O)O)C(C(=O)O)NC(=O)C1=NNN=C1C(=O)NC(CCC(=O)O)C(=O)O","JDHKYDGFWBMRFI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5078,4,"Sirius","[M + H]+",438.212243,438.20999,-5.141261156,19.90833333,"C22H31NO8","null","CC1(OCC(O1)COCCOCCOCCOCCN2C(=O)C3=CC=CC=C3C2=O)C","CGFMOHPHIXKQBT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[5079,4,"Sirius","[M + H]+",438.2248137,438.22699,4.966093029,21.63966675,"C22H27N7O3","N-(4-ethoxyphenyl)-4-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxamide","CCOC1=CC=C(C=C1)NC(=O)N2CCN(CC2)CC3=NN=NN3C4=CC=C(C=C4)OC","YXDFOUJWMMVCBH-UHFFFAOYSA-N","Tetrazoles","Organoheterocyclic compounds","Azoles",1,0,1]
[5090,4,"Sirius","[M + H]+",438.3802517,438.38,-0.574259775,34.16499837,"C24H47N5O2","null","CCNC(=NCC1(CCCCC1)CN2CCOCC2)NCC3CCN(CC3)CCOC","JPWBDIAQUMDGQP-UHFFFAOYSA-N","Morpholines","Organoheterocyclic compounds","Oxazinanes",1,0,1]
[5109,4,"Sirius","[M + H]+",439.2173879,439.216,-3.15996685,13.97601623,"C19H34O11","null","CC(CCO)CC(=O)OCCC(CC(=O)OCCC(CC(=O)OCC(CO)O)O)O","TYQGZXACLGPBKE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[5110,4,"Sirius","[M + K]+",439.2204949,439.224,7.980274302,23.91833293,"C20H36N2O6","null","CC(C)(C)OC(=O)NCCOCCN(CCOCCC#C)C(=O)OC(C)(C)C","JKOXTYMZFHJAJJ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5134,4,"Sirius","[M + H]+",440.1888221,440.19,2.675799087,16.22311707,"C17H25N7O7","diethyl 2-[[[2-(pyrimidin-2-ylcarbamoylamino)acetyl]amino]carbamoylamino]pentanedioate","CCOC(=O)CCC(C(=O)OCC)NC(=O)NNC(=O)CNC(=O)NC1=NC=CC=N1","BIILHZBINLPMAB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5148,4,"Sirius","[M + H]+",440.4250767,440.42401,-2.421975132,49.24049887,"C31H53N","null","CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)NC)C)C","VNVPSDWYMUHWHN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5197,4,"Sirius","[M + K]+",442.1408646,442.14001,-1.93298046,26.13899943,"C17H29N3O6S","Biotin-PEG2-Acid","C1C2C(C(S1)CCCCC(=O)NCCOCCOCCC(=O)O)NC(=O)N2","SDOAIZRTYJIBBG-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Biotin and derivatives",1,0,1]
[5200,4,"Sirius","[M + H]+",442.1812978,442.18301,3.87204384,19.5719991,"C28H24FNO3","4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione","C1CC2=C(C(CC(=O)N2C3=CC=CC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5F)C(=O)C1","HKUWNTSPXYMQJW-UHFFFAOYSA-N","Phenylquinolines","Organoheterocyclic compounds","Quinolines and derivatives",1,0,1]
[5201,4,"Sirius","[M + K]+",442.1851124,442.18301,-4.75461054,22.26950073,"C20H29N5O4","null","CNC(=O)C1=CC=C(C=C1)NC(=O)CN2CCN(CC2)C(=O)CN3CCOCC3","DTXQAIWSTPIJKE-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,1]
[5206,4,"Sirius","[M + H]+",442.2646724,442.263,-3.781568886,14.01153362,"C19H39NO10","AmbotzPEG1380","C(COCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)O","YLKOHZCQTVYVDB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5207,4,"Sirius","[M + H]+",442.2660098,442.26501,-2.260725984,11.25376688,"C20H35N5O6","null","CC(C)(C)C1CN(CCN(CCN(CCN1CC(=O)O)CC#N)CC(=O)O)CC(=O)O","UKSHDWBFTAHJLJ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5231,4,"Sirius","[M + H]+",443.4094862,443.41,1.158728942,47.21750082,"C27H54O4","null","CCCCCCCCCCCCOC(CO)COC(=O)CCCCCCCCCCC","XXBCIPWHDKXEOD-UHFFFAOYSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[5246,4,"Sirius","[M + H]+",444.2201223,444.21899,-2.548895985,21.67483317,"C17H29N7O7","2-[[3-carboxy-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid","C1CC(NC1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O","ZZLMIPPXAPQUST-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5271,4,"Sirius","[M + H]+",445.2512884,445.25101,-0.625220367,22.4275004,"C17H40N4O5S2","null","CN(C)CCN(C)CCS(=O)(=O)CC(CS(=O)(=O)CCN(C)CCN(C)C)O","CKHIVCZXNCTVLU-UHFFFAOYSA-N","Sulfones","Organosulfur compounds","Sulfonyls",1,0,1]
[5274,4,"Sirius","[M + Na]+",445.3652135,445.367,4.011388361,45.96266683,"C27H50O3","null","CC(C)CCCC(C)C1CCC2C1(CCC(C2CCO)C3(CCC(CC3O)O)C)C","WRCUGMGXSAAMEP-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[5280,4,"Sirius","[M + H]+",446.0910993,446.095,8.744038826,11.34526672,"C14H19N7O6S2","1-[2-(dimethylaminosulfamoyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea","CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NN(C)C","XRGNIDOLXGVXKV-UHFFFAOYSA-N","Sulfonylureas","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[5298,4,"Sirius","[M + H]+",447.0951782,447.09399,-2.657602264,11.39619955,"C20H19N2O8P","null","C1=CC=C2C=C(C=CC2=C1)C3=CC(=O)NC(=O)N3C4C(C(C(O4)C=CP(=O)(O)O)O)O","APPNVQMWYAUKFD-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides",1,0,1]
[5302,4,"Sirius","[M + H]+",447.1634159,447.16501,3.564867475,15.20588378,"C16H23FN6O8","null","CC(C(CO)(N=[N+]=[N-])OC(CF)N1C=CC(=NC1=O)NC(CC(=O)OC)C(=O)OC)O","KTINHTJAQNMCAX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5312,4,"Sirius","[M + H]+",447.3388198,447.34,2.638252783,46.11833497,"C29H47ClO","null","CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)Cl)C)C)C(C)C","GDZGQNSFRIEQNA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5314,4,"Sirius","[M + H]+",447.3832715,447.383,-0.606773167,47.27550048,"C29H50O3","null","CC(C)C(=C1CC(CC(C1)O)O)C=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C","FMEUFWFOUFTXGE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5317,4,"Sirius","[M + K]+",447.8155376,447.82001,9.98703028,20.48833415,"C8H14Br3NO3","null","CC(C)(C(CO)(CO)C(=O)N)C(Br)(Br)Br","IGESVQUMSZWHPV-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[5324,4,"Sirius","[M + H]+",448.2177223,448.21799,0.597352195,15.85203348,"C20H33NO10","null","CC(=O)NC1C(C(C(OC1OCCCCCCO)COC(=O)C)OC(=O)C)OC(=O)C","PXTJVZJEAPXWCR-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[5354,3,"DR","[M + 2H]+",897.4478413,449.224,-7.921811835,24.032,"C45H68O18","Spirosta-5,25(27)-diene-1,3,23-triol_1-O-[4-O-Acetyl-√é¬±-L-rhamnopyranosyl-(1√¢‚Ä†‚Äô2)-[√é¬≤-D-xylopyranosyl-(1√¢‚Ä†‚Äô3)]-√é¬±-L-arabinopyranoside]","C=C1COC2(OC3CC4C5CC=C6CC(O)CC(OC7OCC(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(OC(C)=O)C(O)C7O)C6(C)C5CCC4(C)C3C2C)C(O)C1","IFRBWMPNJRIBIZ-UHFFFAOYSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[5354,4,"Sirius","[M + H]+",449.2282274,449.224,-9.410369882,24.03200073,"C23H32N2O7","2-[cyclohexyl-[6-(3-formyl-2-nitrophenoxy)hexanoyl]amino]ethyl acetate","CC(=O)OCCN(C1CCCCC1)C(=O)CCCCCOC2=CC=CC(=C2[N+](=O)[O-])C=O","GVCGVKVRXLLWBV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5390,4,"Sirius","[M + H]+",450.3941705,450.39499,1.819531785,45.69083252,"C28H51NO3","null","CCCCCCCCCCCCCCCCCCCCNCC(C1=CC(=C(C=C1)O)O)O","ABMUUSDCZAHUQD-UHFFFAOYSA-N","Benzenediols","Benzenoids","Phenols",1,0,1]
[5392,3,"DR","[M + 2H]+",900.4501818,450.727,-3.835771986,24.04033333,"C47H61N7O11","Nodulapeptin_899_Nodulapeptin_899","CC(=O)OCC1NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC1=O","GGPBHVWOLIWSOQ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5408,4,"Sirius","[M + H]+",451.2537734,451.25201,-3.907829685,9.196282967,"C21H38O10","null","CC(CCC=C(C)C)CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O","MWSIDSCPDQKTES-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",1,0,0]
[5499,4,"Sirius","[M + Na]+",455.0948648,455.09299,-4.119685517,8.503116867,"C21H20O10","Genistin","C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O","ZCOLJUOHXJRHDI-UHFFFAOYSA-N","Isoflavonoid O-glycosides","Phenylpropanoids and polyketides","Isoflavonoids",1,0,0]
[5509,4,"Sirius","[M + H]+",455.1785918,455.177,-3.497109915,23.5236674,"C20H22N8O5","7-Methotrexate","CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","UUVPYTIBUIBXTJ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[5515,4,"Sirius","[M + H]+",455.2495571,455.25,0.972951126,17.6081665,"C21H42O6S2","1,3-Cyclopentanedisulfonic acid, bis(2-ethylhexyl) ester","CCCCC(CC)COS(=O)(=O)C1CCC(C1)S(=O)(=O)OCC(CC)CCCC","CSXDURIASIXUOU-UHFFFAOYSA-N","Organosulfonic acids and derivatives","Organic acids and derivatives","Organic sulfonic acids and derivatives",1,0,0]
[5542,4,"Sirius","[M + H]+",456.1864221,456.186,-0.925341856,8.476699833,"C21H29NO10","null","C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CNC4=CC=CC=C43)O)O)O)O)O)O","ONVGARFWQRCLML-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[5556,4,"Sirius","[M + H]+",456.316708,456.31699,0.617947624,13.90546672,"C21H45NO9","2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine","CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN","GCWPROUVFGNYRR-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[5557,4,"Sirius","[M + H]+",456.4159686,456.41501,-2.100185093,16.22341715,"C26H53N3O3","(Z)-N-(2-hydroxyethyl)-N-[2-[2-(2-hydroxyethylamino)ethylamino]ethyl]octadec-9-enamide","CCCCCCCCC=CCCCCCCCC(=O)N(CCNCCNCCO)CCO","WXOWRDPCPRCZJX-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,0]
[5594,3,"DR","[M + 2H]+",914.4757278,457.741,-1.096497801,24.11183333,"C46H67N5O14","Kabiramide_D_9,22-Di-O-de-Me,_3-carbamoyl","COC(CC1OC(=O)CC(OC(=N)O)CC(C)CC(O)C(C)C(O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC(O)C1C)C(C)CCC(=O)C(C)C(OC)C(C)/C=C/N(C)C=O","VXRUIPMXEQHYMT-PXRZZDHNSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[5692,4,"Sirius","[M + H]+",461.1500962,461.14999,-0.230285162,15.03131713,"C16H28O15","null","CC(C(C(C(C(C(C(C(C=O)OC(=O)C(=O)C(C(C(CO)O)O)O)O)O)O)O)O)O)O","XDYVWMMCZHIGFN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5753,4,"Sirius","[M + Na]+",464.0383701,464.04099,5.64589779,8.4783666,"C17H11N7O6S","null","C1=CN=C(N=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]","VTFLNWDZOQMTHZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5767,4,"Sirius","[M + H]+",464.2027409,464.20001,-5.882998581,19.66416627,"C22H29N3O8","2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-2-yl]acetic acid","CC(C)(C)OC(=O)CN1CCN(C(C1=O)CC(=O)O)C(=O)CNC(=O)OCC2=CC=CC=C2","VNOXHGZJQIKJJC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[5777,4,"Sirius","[M + H]+",464.4098206,464.409,-1.766882209,47.29916585,"C29H53NO3","null","CC1=C(C(=C(C(=C1O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)CN)O)O)C","KRGITGWTDMPLGC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5825,4,"Sirius","[M + Na]+",465.1401008,465.14099,1.911721433,14.96458333,"C17H30O11S","null","COC1C(C(C(C(O1)CSCC=CCOC2C(C(C(C(O2)CO)O)O)O)O)O)O","JQEVTTVOHXLFPO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5827,4,"Sirius","[M + H]+",465.2256222,465.22501,-1.316025551,12.01838378,"C21H29FN6O5","null","CCC(C(CC)NC(=O)O)NC1=C(C=C(C(=N1)NC2=CC(=NC=C2)OCCOC)C(=O)N)F","IRCKCMNMQKAUIE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5840,4,"Sirius","[M + H]+",465.37858,465.38,3.051261335,34.2305013,"C25H52O7","Tridecylhexaethoxylate","CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO","GDLHTTMISPHZCZ-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[5859,3,"DR","[M + 2H]+",931.4897061,466.247,-3.198034518,20.27133333,"C46H74O19","Spirost-5-ene-3,17,26-triol_26-Me_ether,_3-O-[√é¬±-L-rhamnopyranosyl-(1√¢‚Ä†‚Äô2)-[√é¬≤-D-glucopyranosyl-(1√¢‚Ä†‚Äô4)]-√é¬≤-D-glucopyranoside]","COC1OC2(CCC1C)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C","XGFRIBDUOXHIRO-UHFFFAOYSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,0]
[5874,4,"Sirius","[M + H]+",467.1006439,467.10101,0.783761953,28.51100057,"C21H22O10S","[(1S,3S,4S,6R)-3-benzoyloxy-2,4,6-trihydroxy-5-methylsulfonyloxycyclohexyl] benzoate","CS(=O)(=O)OC1C(C(C(C(C1O)OC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3)O","WTPKNFSIGLWJEA-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,1]
[5898,4,"Sirius","[M + H]+",467.8370341,467.83899,4.18074603,39.90083415,"C7H7I2N3O3S","null","C1=C(C=C(C(=C1I)NC(=O)N)I)S(=O)(=O)N","IURPQCRLAXFBNT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5909,4,"Sirius","[M + H]+",468.2275162,468.228,1.033351273,20.4094991,"C21H33N5O5S","null","CCCCNC(=O)NC(=O)CNC1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)N3CCCC3","FFYWLUPOLRRIMU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5915,4,"Sirius","[M + H]+",468.3908164,468.38901,-3.856683145,32.25266723,"C25H49N5O3","null","CCCCCN(CC(C)C)CC(CNC(=O)CC=CCN1CCN(CC1)CCNC(=O)C)O","DVBBXOSDAFAHMG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5944,3,"DR","[M + 2H]+",937.515527,469.266,9.799376047,12.03831667,"C49H76O17","Pregnane-3,8,12,14,17,20-hexol_12-Benzoyl,_3-O-[6-deoxy-3-O-methyl-√é¬≤-D-allopyranosyl-(1√¢‚Ä†‚Äô4)-2,6-dideoxy-3-O-methyl-√é¬≤-D-arabino-hexopyranosyl-(1√¢‚Ä†‚Äô4)-2,6-dideoxy-3-O-methyl-√é¬≤-D-ribo-hexopyranoside]","COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(O)(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1","OVOSPCKCJQHZPN-UHFFFAOYSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[5944,4,"Sirius","[M + H]+",469.2643381,469.26599,3.520178396,12.03831685,"C21H40O11","null","CCCCCCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC)O)O)O)O","YSLJTIZERVQSQD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[5953,4,"Sirius","[M + K]+",469.7747354,469.77701,4.84183762,20.41050008,"C8H8Br3N3O3","null","C1COCCN1C(=O)ON2C(=C(C(=N2)Br)Br)Br","FXVNGGCGUWMNLX-UHFFFAOYSA-N","Morpholines","Organoheterocyclic compounds","Oxazinanes",1,0,1]
[5961,4,"Sirius","[M + H]+",470.196199,470.19901,5.978396254,16.2239502,"C29H27NO5","null","CCCCOC1=CC=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)OCC)OC5=CC=CC=C5C3=O","HCEGGFQTCUXBKY-UHFFFAOYSA-N","1-benzopyrans","Organoheterocyclic compounds","Benzopyrans",1,0,1]
[5964,4,"Sirius","[M + H]+",470.2537138,470.258,9.11448609,37.14099935,"C27H35NO6","N,N-bis[3-oxo-3-(4-propoxyphenyl)propyl]-beta-alanine","CCCOC1=CC=C(C=C1)C(=O)CCN(CCC(=O)C2=CC=C(C=C2)OCCC)CCC(=O)O","CCBJZGAIIZWROP-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[5972,4,"Sirius","[M + K]+",470.7934046,470.79401,1.285933948,22.03933308,"C10H10Cl5O2PS2","diethoxy-(2,3,4,5,6-pentachlorophenyl)sulfanyl-sulfanylidene-$l^{5}-phosphane","CCOP(=S)(OCC)SC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl","ZFKUUYKDRXOOMJ-UHFFFAOYSA-N","Halobenzenes","Benzenoids","Benzene and substituted derivatives",1,0,1]
[5982,4,"Sirius","[M + Na]+",471.2141921,471.21301,-2.508682857,14.59254965,"C28H32O5","null","CCCC1CC2=C(CC(C2)(C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(O1)C","QHQOMPFVSLCXIF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[5992,4,"Sirius","[M + Na]+",472.0459576,472.04599,0.068739065,11.34818318,"C15H11N7O10","null","C1=CC=C(C=C1)CC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","AUXHSWYWNLWKSX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[6082,4,"Sirius","[M + Na]+",474.7915498,474.78799,-7.497649635,24.28666585,"C9H12Br3O4P","null","C(C=CBr)OP(=O)(OCC=CBr)OCC=CBr","FPJDGDHFWSLXHE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6083,4,"Sirius","[M + K]+",475.100105,475.10101,1.904925439,8.54573365,"C21H24O10","null","COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)C3=CC=C(C=C3)O)OC","FRRSUSRGXMCMFL-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[6100,4,"Sirius","[M + H]+",475.2497507,475.24701,-5.766803246,20.3638326,"C18H38N2O12","null","C(CCNCC(C(C(C(CO)O)O)O)O)CC(C(=O)O)NCC(C(C(C(CO)O)O)O)O","FHEZTYOHWCUGIU-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[6161,4,"Sirius","[M + K]+",477.7581596,477.75601,-4.499401274,20.54466757,"C8H8Br2ClNO4S2","null","C1=CC(=C(C=C1Br)S(=O)(=O)NCCS(=O)(=O)Cl)Br","FVEUAGBKUYLJML-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",1,0,1]
[6162,4,"Sirius","[M + K]+",477.8217069,477.81799,-7.778911799,30.49899902,"C9H7Br2N5O4S","null","C1=C(N=C(C(=N1)NS(=O)(=O)C2=CN(N=C2)CC(=O)O)Br)Br","ZFZHTSJDDCBOLY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[6167,4,"Sirius","[M + H]+",478.1321365,478.13199,-0.306325456,16.20543315,"C24H17F2N5O4","null","C1=CC(=C(N=C1)C=CN)OC2=C(C=C(C=C2)NC(=O)C3=CNC(=O)N(C3=O)C4=CC=C(C=C4)F)F","SLKKGVXVDGLKGX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6196,3,"DR","[M + 2H]+",958.5019426,479.753,-3.354405288,24.11433333,"C48H71N5O15","Kabiramide_D_47-Hydroxy,_3-carbamoyl","COC(CC1OC(=O)CC(OC(=N)O)CC(C)CC(O)C(CO)C(OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC(OC)C1C)C(C)CCC(=O)C(C)C(OC)C(C)/C=C/N(C)C=O","ZWHHSOZDZGMVJD-OJWGMWDRSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[6207,4,"Sirius","[M + H]+",480.2412516,480.23901,-4.667750752,15.80299988,"C17H33N7O9","null","C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CN=[N+]=[N-])O)O)O)N","IFWLNRWXPMYOCU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6219,4,"Sirius","[M + Na]+",481.1105149,481.10699,-7.326653059,11.41863302,"C23H22O10","null","CC(=O)OC1=C(C2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)O","QRJCQPXCZZMGNO-UHFFFAOYSA-N","Isoflavonoid C-glycosides","Phenylpropanoids and polyketides","Isoflavonoids",1,0,0]
[6220,4,"Sirius","[M + H]+",481.1102375,481.108,-4.650664716,11.35118307,"C21H16N6O8","N-methyl-N''-(4-methylphenyl)-4-nitro-N-(2,4,6-trinitrophenyl)benzenecarboximidamide","CC1=CC=C(C=C1)N=C(C2=CC=C(C=C2)[N+](=O)[O-])N(C)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","AQBVVIPHQWQCCS-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",1,0,0]
[6232,4,"Sirius","[M + Na]+",481.2520342,481.255,6.162687141,16.34843343,"C22H38N2O8","Dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate","CC(C)(C)OC(=O)NC(CCC=CCCC(C(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC","CKVNGCMZPZHERJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6233,4,"Sirius","[M + H]+",481.2578132,481.26199,8.678765593,8.027866617,"C21H40N2O8S","null","C(CNCC(CC=O)SCCC(NCCOCCOCCOCCOCCC=O)O)C=O","DBZDRUBFMWDZCR-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[6240,4,"Sirius","[M + K]+",481.812782,481.81699,8.733540094,31.20266723,"C11H11Br2NO4S2","null","C1C(C=CS1(=O)=O)CNS(=O)(=O)C2=C(C=CC(=C2)Br)Br","PUCXYDKVYHBAAQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[6256,4,"Sirius","[M + H]+",482.3063573,482.30399,-4.908244694,12.29958293,"C23H48NO5PS","Thioglycollecithin","CCCCCCCCCCCCCCCC(=O)SCCOP(=O)(O)OCC[N+](C)(C)C","BDPQVGIMLZYZQA-UHFFFAOYSA-O","Quaternary ammonium salts","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[6258,4,"Sirius","[M + H]+",482.4064665,482.40399,-5.133647423,34.21266683,"C26H51N5O3","null","CCCC(C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCCCN)NCCCC1CCCCC1","RGKRGNLJDSVUCU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6281,4,"Sirius","[M + H]+",483.3172427,483.31601,-2.550505207,14.57360027,"C24H50O5S2","d-Glucose, dinonyl mercaptal","CCCCCCCCCSC(C(C(C(C(CO)O)O)O)O)SCCCCCCCCC","YONDQCVSMTYKJF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[6327,4,"Sirius","[M + H]+",485.2956382,485.29501,-1.294528044,19.17699992,"C22H44O11","null","C=COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO","KTQHPIMGNJVSHU-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,0]
[6328,4,"Sirius","[M + H]+",485.3519884,485.35199,0.003304818,46.08616537,"C25H48N4O3S","null","CCCCOC1=C(C=C(C=C1)CC(C)(C)C)S(=O)(=O)NCCCNCCCCNCCCN","YXIXKSVSEZOFSV-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",1,0,1]
[6345,4,"Sirius","[M + H]+",486.2908872,486.29199,2.267781544,12.00013327,"C21H43NO11","null","C(COCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)O","ZYPBFSLIVZGGED-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[6392,4,"Sirius","[M + H]+",488.7588564,488.76001,2.360295393,16.30601705,"C7H11Br2Cl4O4P","Shell SD-7172","CCOP(=O)(OCC(CCl)Cl)OC(C(Cl)Br)(Cl)Br","WLFXYDAUPVNDRI-UHFFFAOYSA-N","Phosphate esters","Organic acids and derivatives","Organic phosphoric acids and derivatives",1,0,1]
[6398,4,"Sirius","[M + Na]+",489.157859,489.15701,-1.73567992,20.5068339,"C19H30O13","null","CC1C(C(C(C(O1)COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)O)O)O)O)OC(=O)C","MHEDEFMDPMFOQF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6423,4,"Sirius","[M + Na]+",490.2636019,490.26401,0.832400486,3.049916583,"C22H37N5O6","1-[2-[[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid","CC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)O)N","RTWXRLBETYXXTB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[6462,4,"Sirius","[M + H]+",491.4094862,491.41,1.045546489,49.8386678,"C31H54O4","Docosanoic acid, 3-(3,4-dihydroxyphenyl)propyl ester","CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC1=CC(=C(C=C1)O)O","JUBKAZUZHWBJRB-UHFFFAOYSA-N","Benzenediols","Benzenoids","Phenols",1,0,1]
[6464,4,"Sirius","[M + Na]+",491.8415976,491.841,-1.215043073,20.91950073,"C13H14Br3NO3","null","C1CCC(C1)(COC2=C(C=C(C=C2Br)[N+](=O)[O-])Br)CBr","DVFPGYLNAVIMIC-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",1,0,1]
[6471,4,"Sirius","[M + K]+",492.1954023,492.19901,7.329718115,24.48649902,"C18H35N3O10","null","C(COCCOCCOCCOCCOCCNC(=O)COCC(=O)N)NC(=O)CO","USCDLURUBMIRLJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6515,4,"Sirius","[M + H]+",493.3272131,493.33099,7.655857987,10.03051657,"C27H44N2O6","null","CCOC(=O)C1C2C(=O)N(C(C23CCC1(O3)C)C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C(C)CO","HUAUARWEEFEIRW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6543,4,"Sirius","[M + K]+",495.0832055,495.082,-2.434853216,8.480033367,"C22H21ClN4O5","null","CN1C=C(C=N1)C2=CC(=CC=C2)NC(=O)COCC(=O)NC3=C(C=C(C=C3)Cl)C(=O)OC","LPFDXBRTZGVPMT-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",1,0,0]
[6564,4,"Sirius","[M + H]+",495.3891447,495.38599,-6.368141336,32.3931661,"C26H54O8","Laureth-7","CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO","DWHIUNMOTRUVPG-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[6621,4,"Sirius","[M + H]+",498.1183426,498.11801,-0.667649017,2.987183383,"C28H19NO8","1-[2,2-bis[4-(1-ethynylperoxyethenoxy)phenyl]ethenyl]-4-nitrobenzene","C=C(OC1=CC=C(C=C1)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC(=C)OOC#C)OOC#C","OAJKKBPCTOEEJM-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Stilbenes",1,0,1]
[6692,4,"Sirius","[M + K]+",501.115755,501.11401,-3.482305354,27.571167,"C23H26O10","3''-Dehydroxynyasicoside","C1=CC(=CC=C1C#CCC(C(C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O","OKZOQIQDXNCAIO-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[6694,4,"Sirius","[M + Na]+",501.1367297,501.13501,-3.431514394,8.518916833,"C23H26O11","Eriodictyol 5,4''-dimethyl ether 7-O-glucoside","COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)OC4C(C(C(C(O4)CO)O)O)O)O","PKYDZNNHKUQLGS-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[6697,4,"Sirius","[M + H]+",501.233038,501.23599,5.889497281,24.33783367,"C24H36O11","null","CC(=O)OCC1C(C(C(C(O1)OCCCCCCCOCC#C)OC(=O)C)OC(=O)C)OC(=O)C","HKFBTQITYYTYAK-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",1,0,0]
[6726,4,"Sirius","[M + H]+",502.2858018,502.28601,0.414473021,11.97088318,"C21H43NO12","null","C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)NC(=O)O","OOLMKFIYUXGFIT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6727,4,"Sirius","[M + Na]+",502.2860687,502.28601,-0.116794015,26.24466757,"C21H37N9O4","4-[[4-[[4-[[4-(methylamino)pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carboxamide","CNC1CNCC1C(=O)NC2CNCC2C(=O)NC3CNCC3C(=O)NC4CNCC4C(=O)N","NHRNHBVYLLOISY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6745,4,"Sirius","[M + H]+",503.0896279,503.08801,-3.215978055,12.15463358,"C18H30O8S4","null","CSCCC(=O)OCC(COC(=O)CSC)(COC(=O)CSC)COC(=O)CSC","BPBMHBWQAVFESP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6763,4,"Sirius","[M + H]+",503.4094862,503.409,-0.965830965,51.97283528,"C32H54O4","2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, docosyl ester","CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC","USNYNNITUQSEEV-UHFFFAOYSA-N","Hydroxycinnamic acids and derivatives","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",1,0,1]
[6789,4,"Sirius","[M + H]+",505.2101944,505.211,1.594676284,26.08800048,"C23H36O10S","null","CC1=CC=C(C=C1)S(=O)(=O)OCC(C2CCC(O2)C(CCC(C3CCC(O3)C(CO)O)O)O)O","WNIHFZXYRKVIGZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[6802,4,"Sirius","[M + H]+",505.2980382,505.30099,5.841587605,14.61619975,"C21H40N6O8","N-[5-[[4-[3-[acetyl(hydroxy)amino]propylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N''-(3-aminopropyl)-N''-hydroxybutanediamide","CC(=O)N(CCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCN)O)O)O","FRNGIIOEGKCTOR-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[6816,4,"Sirius","[M + Na]+",506.0563286,506.05499,-2.645254027,8.525499983,"C21H17N5O5S2","2-[[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide","COC1=CC=CC=C1N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)NC4=C(C=CS4)C(=O)N","IBDQRTADWNLFGE-UHFFFAOYSA-N","Phenylbenzimidazoles","Organoheterocyclic compounds","Benzimidazoles",1,0,1]
[6837,4,"Sirius","[M + Na]+",507.1414211,507.142,1.141479112,11.3520162,"C29H24O7","3,3''-[(4-butoxyphenyl)methanediyl]bis(4-hydroxy-2H-chromen-2-one)","CCCCOC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O","SBMNOCOYOAMJQH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6841,3,"DR","[M + H]+",507.1497023,507.151,2.558859196,10.66845,"C24H26O12","3',4',5,7-Tetrahydroxyflavanone_3'-Me_ether,_7-O-(6-O-acetyl-√é¬≤-D-glucopyranoside)","COc1cc(C2CC(=O)c3c(O)cc(OC4OC(COC(C)=O)C(O)C(O)C4O)cc3O2)ccc1O","GPCKIXOOCSOBEC-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[6841,4,"Sirius","[M + H]+",507.1497023,507.151,2.558859196,10.66844992,"C24H26O12","6-Hydroxyluteolin 6,7,3''-trimethyl ether 4''-glucoside","COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC4C(C(C(C(O4)CO)O)O)O","DESCMBTYIJAXJU-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[6878,4,"Sirius","[M + H]+",508.291179,508.28799,-6.27406522,15.292217,"C20H41N7O6S","null","C(CCNCCCNN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCN","XJLFPPWVFWVUKK-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[6898,4,"Sirius","[M + K]+",509.1419698,509.14099,-1.92437855,11.36996663,"C22H30O11","(2R,4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol","C=CCOC1C(C(C(C(O1)CO)OC2C(C(C3C(O2)COC(O3)C4=CC=CC=C4)O)O)O)O","KYSSKADCMPQHQW-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[6915,4,"Sirius","[M + H]+",509.3068716,509.30701,0.271726085,15.65126648,"C23H44N2O10","null","CC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCOC","CRBFKPOLLCISBB-UHFFFAOYSA-N","Carboxylic acid derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[6920,4,"Sirius","[M + H]+",510.0819571,510.082,0.084182543,8.484200033,"C28H15NO9","null","C1=CC(=CC=C1C(=O)C(=O)C2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)[N+](=O)[O-]","ONKRGUNEBKHZHR-UHFFFAOYSA-N","1-benzopyrans","Organoheterocyclic compounds","Benzopyrans",1,0,1]
[6941,4,"Sirius","[M + K]+",511.2065761,511.20901,4.761019372,19.97183432,"C23H32N6O5","null","CCCCN1C(=C(C(=O)NC1=O)N(CCOC)C(=O)CCN2C3=CC=CC=C3N(C2=O)CC)N","CJAFBKXXWAJPAP-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Benzimidazoles",1,0,1]
[6944,4,"Sirius","[M + H]+",511.2697153,511.271,2.512726128,14.39425048,"C23H38N6O5S","null","CC(C)N(CC(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)N)CC(=O)N)C(=O)CNCCN2CCCC2","PZUNLHSEWQMBOD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6952,4,"Sirius","[M + H]+",512.2449996,512.24902,7.848479632,14.30436707,"C20H37N3O12","null","CNC1CC(C(C(C1)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N","KLBOUHVTURIFQT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[6960,4,"Sirius","[M + H]+",512.4170312,512.41602,-1.973349701,32.32666627,"C27H53N5O4","null","CCCCCCCCNC(=O)CCC(C(=O)C)NC(=O)C(CCC(=O)NCCN)NCCCCCC","ANMSZJYYKUKYNU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[6975,4,"Sirius","[M + K]+",513.2460409,513.24701,1.888127902,15.373467,"C24H42O9","null","CCCOC(=O)CCCC(C(=O)OCCC)OC(CCCC(=O)OCCC)C(=O)OCCC","NUSFKOCXJIQSHR-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[6998,4,"Sirius","[M + H]+",513.8194613,513.82397,8.77485338,20.75083415,"C9H15Br3N3O3PS","null","CCOP(=S)(OCC)OC1=CN(NN1C)C(=C(Br)Br)Br","HNUJBVRHHSCIPJ-UHFFFAOYSA-N","Thiophosphoric acid esters","Organic acids and derivatives","Organic thiophosphoric acids and derivatives",1,0,1]
[6999,4,"Sirius","[M + Na]+",514.080337,514.08002,-0.616581053,11.3506836,"C18H21NO15","(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-3,5-dihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid","C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O","WOONYVSKNMDRQC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7041,4,"Sirius","[M + K]+",516.08171,516.08197,0.503873445,11.4203003,"C25H15N7O4","6-[6-[6-[6-(6-carboxypyridin-2-yl)pyridazin-3-yl]pyridin-2-yl]pyridazin-3-yl]pyridine-2-carboxylic acid","C1=CC(=NC(=C1)C2=NN=C(C=C2)C3=NC(=CC=C3)C(=O)O)C4=NN=C(C=C4)C5=NC(=CC=C5)C(=O)O","FGGYYUDWYSARDE-UHFFFAOYSA-N","Pyrimidines and pyrimidine derivatives","Organoheterocyclic compounds","Diazines",1,0,1]
[7064,4,"Sirius","[M + H]+",516.7961861,516.79303,-6.107079269,16.76033325,"C10H8Cl2I2O4","Acetic acid, (3,5-dichloro-2,4-diiodo-6-methoxyphenoxy)-, methyl ester","COC1=C(C(=C(C(=C1Cl)I)Cl)I)OCC(=O)OC","SDTSLUVWDJZGHM-UHFFFAOYSA-N","Phenoxyacetic acid derivatives","Benzenoids","Benzene and substituted derivatives",1,0,0]
[7067,4,"Sirius","[M + K]+",517.1735447,517.16901,-8.768274804,15.8641337,"C27H30N2O6","null","CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=CC(=C(C=C2)OC)NC(=O)C3=CC=CC=C3","QCHCXTGHVPRJQN-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",1,0,0]
[7070,4,"Sirius","[M + Na]+",517.2044153,517.20801,6.95022492,20.94233398,"C25H34O10","null","COC1=C(C=CC(=C1)CCC(CC2=CC(=C(C=C2)O)OC)COC3C(C(C(C(O3)CO)O)O)O)O","HWIBLPKKHQMCOW-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",1,0,1]
[7077,4,"Sirius","[M + Na]+",517.3160521,517.315,-2.033724133,16.8424998,"C26H43FN4O4","null","CC(C)CCN(CC(C(CC1=CC=C(C=C1)F)NC(=O)C(C)CNC(=O)C)O)C(=O)NC(C)(C)C","RWLFULRXKJQPSL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7081,4,"Sirius","[M + Na]+",517.401599,517.40198,0.736433208,49.4386678,"C34H54O2","butyl (2S,4aS,6aS,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylate","CCCCOC(=O)C1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC=CC5(C)C)C)C)C2C1)C)C)C","SLFXEZSGGPQOOT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7084,4,"Sirius","[M + Na]+",518.0514369,518.052,1.087041455,12.15963338,"C16H13N7O12","n-(3,5-dimethyl-2,4,6-trinitrophenyl)-3,5-dimethyl-2,4,6-trinitroaniline","CC1=C(C(=C(C(=C1[N+](=O)[O-])NC2=C(C(=C(C(=C2[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]","KLRUMXLUOGELHG-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",1,0,1]
[7085,4,"Sirius","[M + K]+",518.0847893,518.08398,-1.56200931,11.35318298,"C25H21NO9","Ambcb6956274","CCOC1=C(C=CC(=C1)C=O)OC2=C(C=C(C=C2)C(=O)OC3=C(C=C(C=C3)C=O)OCC)[N+](=O)[O-]","AJBJUGXDIFTCCQ-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",1,0,1]
[7095,3,"DR","[M + 2H]+",1035.539725,518.274,0.96372961,20.701,"C52H74N8O14","Micropeptin_88Y_Micropeptin_88Y","CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)N2C(=O)C(CCC2O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)CCC(NC(=O)C(CC(C)C)NC(C)=O)C(=O)O)C(C)OC1=O","NAFQFXGMJRJEDW-UHFFFAOYSA-N","Depsipeptides","Organic acids and derivatives","Peptidomimetics",1,0,1]
[7095,4,"Sirius","[M + H]+",518.275529,518.27399,-2.969410061,20.70100098,"C21H39N7O6S","null","CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O)NC(=O)C","UTTLHVRGRCALSV-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7123,4,"Sirius","[M + H]+",519.2436027,519.24298,-1.199161133,26.12466633,"C24H38O12","(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one","CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C","ZHAMWJWQXSZIAQ-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[7126,4,"Sirius","[M + H]+",519.2817262,519.27698,-9.140054697,40.47133382,"C27H50OS4","null","CCCCCCCCCCCCSC1=C(SC(=O)S1)SCCCCCCCCCCCC","JGZDDBDGUSWFLK-UHFFFAOYSA-N","Aryl thioethers","Organosulfur compounds","Thioethers",1,0,1]
[7145,4,"Sirius","[M + H]+",521.2825885,521.28302,0.827749962,20.8111674,"C23H44N4O5S2","null","CC(=O)CCCCCCCNC(=O)C(CSSCC(C(=O)NCCCCCCCC(=O)O)N)N","IGAJJJSFGSYNDC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7151,4,"Sirius","[M + H]+",521.4524136,521.45502,4.998245103,54.45183512,"C28H60N2O6","null","CCC(C)COC(CC)COCC(COCC(CC)OCC(CC)N)OCC(CC)OCC(CC)N","AIGVYWKIOLAPNY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7156,4,"Sirius","[M + H]+",522.0819571,522.08197,0.02478538,8.506449883,"C29H15NO9","4-[2-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-dioxoisoindol-5-yl]oxybenzoic acid","C1=CC=C(C(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)OC4=CC=C(C=C4)C(=O)O)OC5=CC6=C(C=C5)C(=O)OC6=O","DGELMJOPZGVRQF-UHFFFAOYSA-N","Benzofuranones","Organoheterocyclic compounds","Benzofurans",1,0,1]
[7206,4,"Sirius","[M + H]+",524.1762514,524.17401,-4.275999873,15.66978353,"C24H29NO12","[3,4,6-triacetyloxy-5-[[2-(2-acetyloxyphenyl)acetyl]amino]oxan-2-yl]methyl acetate","CC(=O)OCC1C(C(C(C(O1)OC(=O)C)NC(=O)CC2=CC=CC=C2OC(=O)C)OC(=O)C)OC(=O)C","MOAUPALXGFRVNV-UHFFFAOYSA-N","Pentacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7210,4,"Sirius","[M + H]+",524.2667588,524.26501,-3.335694671,16.22688293,"C28H34FN5O4","null","CC1CC(CCC1NC(=O)C2=C(NC3=C2N=CN=C3C4=C(C=CC(=C4)F)OCC5CC5)C)NC(=O)COC","CWMWVXUEYWSWMY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[7261,4,"Sirius","[M + H]+",526.3235247,526.32202,-2.858926556,10.58754985,"C25H43N5O7","(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid","CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CO)NC(=O)C(CC(C)C)N","NENBRIVPJZCEKG-UHFFFAOYSA-N","Unassigned","Organic Polymers","Polypeptides",1,0,0]
[7263,4,"Sirius","[M + H]+",526.4326812,526.43103,-3.136669205,34.16983235,"C28H55N5O4","null","C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)NCCNC(CCCN=C(N)N)C=O","RPBOPKKUBFSQLM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7337,4,"Sirius","[M + H]+",530.3184393,530.31799,-0.847295412,12.708667,"C24H43N5O8","null","CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)N","JKHNOKHSKALMOA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7352,4,"Sirius","[M + H]+",531.337503,531.33698,-0.984384712,17.13766683,"C24H50O12","2-[2,3,4,5,6-pentakis(1-hydroxypropan-2-yloxy)hexoxy]propan-1-ol","CC(CO)OCC(C(C(C(COC(C)CO)OC(C)CO)OC(C)CO)OC(C)CO)OC(C)CO","UYMJZQKBUPVMHY-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[7356,1,"GNPS","[M + H]+",531.407772,531.409,2.31092059,48.58975,"C30H58O5S"," Didodecyl 3,3'-thiodipropionate oxide ","CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC","XQQARSOXXGMYHZ-UHFFFAOYSA-N","Dicarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7363,4,"Sirius","[M + K]+",532.069414,532.07098,2.943291513,11.39253337,"C31H15N3O4","2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-5H,13H-benzo[4,5]isoquino[2,1-a]quinazoline-5,13-dione","C1=CC2=C3C(=C1)C4=NC(=O)C5=C(N4C(=O)C3=CC=C2)C=C(C=C5)N6C(=O)C7=CC=CC8=C7C(=CC=C8)C6=O","DYZMCMICKZKVQB-UHFFFAOYSA-N","Benzodiazines","Organoheterocyclic compounds","Diazanaphthalenes",1,0,1]
[7371,4,"Sirius","[M + H]+",532.2977039,532.297,-1.322367025,14.70753377,"C23H41N5O9","(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid","CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)N","AZOBWPUEPLUIHF-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7398,4,"Sirius","[M + H]+",533.2592527,533.26001,1.420095237,15.05808308,"C25H40O12","null","CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C","WDNYAORDIIYQKT-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[7415,4,"Sirius","[M + H]+",534.3497395,534.349,-1.383859612,18.26783243,"C24H47N5O8","null","CCC(C(OCCO)OC1C(CC(C(C1O)OC2CCC=C(O2)CNCCCN)N)NC(=O)CCN)O","WXXRWYOKTBIKPY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7478,4,"Sirius","[M + Na]+",535.3088804,535.30701,-3.493987497,10.7625,"C24H48O11","2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate","CCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C","AROMZUFYBQVJQC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7518,4,"Sirius","[M + H]+",537.3550813,537.354,-2.012241465,10.78446655,"C27H53O8P","null","CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCC","HGHSSHSVIXODQE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7520,4,"Sirius","[M + H]+",537.5353554,537.534,-2.521544684,49.9375,"C34H68N2O2","null","CCCCCCCCCCCC(=O)NCCCCCCCCCCNC(=O)CCCCCCCCCCC","DIKBYHCUGDMOPX-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[7532,3,"DR","[M + 2H]+",1075.56835,538.287,-1.510710829,13.16633333,"C53H86O22","3-O-{[beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranosyl]}-22-O-[beta-D-glucopyranosyl(1->3)-alpha-L-arabinopyranosyl]soyasapogenol|soysaponin_A2","C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CC(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@]43C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O","HTWUUPOARNXLBI-KOPLOJIKSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[7532,4,"Sirius","[M + K]+",538.2862234,538.28699,1.424125075,13.166333,"C21H41N9O5","null","CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC(C)(C)C(=O)NC(CCCN=C(N)N)C=O","FKRMWNANNKJCTQ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7553,4,"Sirius","[M + H]+",539.4153594,539.41699,3.022826552,32.60349935,"C28H58O9","null","CCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCOCCOCCOCCO","VCCZXFUZCKCWTB-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[7571,4,"Sirius","[M + H]+",540.3391748,540.33801,-2.155650683,16.2301005,"C26H45N5O7","null","CCCC(=O)C(=O)N(C(C(C(C)C)N)C(=O)NC(C(C)C)C(=O)O)C(=O)C1CCCN1C(=O)C(C(C)C)N","NDPFLMONVTZBQT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[7581,3,"DR","[M + 2H]+",1080.584998,540.8,7.142928994,20.99016667,"C53H79N10O14","nostopeptolide_A3","CCCC(=O)N[C@H](C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O)[C@@H](C)CC","VJNXGGVCMFEVSM-JECRQMIOSA-M","Depsipeptides","Organic acids and derivatives","Peptidomimetics",1,0,1]
[7581,4,"Sirius","[M + K]+",540.8022692,540.79999,-4.214545196,20.99016723,"C10H18Br3O6P","null","C1C(COP(=O)(O1)OCC(CO)(CO)CBr)(CBr)CBr","GVPVQOIUCNMYCU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7587,3,"DR","[M + H]+",541.1704377,541.171,1.039013547,10.23355,"C28H28O11","Aloesinol_2'-Ketone,_2''-O-(4-hydroxy-E-cinnamoyl)","CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)c2o1","QACRJXSXSVUOFZ-VMPITWQZSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[7587,4,"Sirius","[M + H]+",541.1704377,541.17102,1.075970402,10.23355,"C28H28O11","Aloeresin A","CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O","QACRJXSXSVUOFZ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[7594,3,"DR","[M + H]+",541.3523653,541.349,-6.216426002,24.6935,"C33H48O6","Antibiotic_YM_32890A_Antibiotic_YM_32890A","C=CC/C=C/C=C(C)/C=C/C1OC(=O)CC(O)CC(O)/C=C/CC(=C)CC(O)CC/C=C/CC(O)/C=C/C1C","GXWAJHCYRDABLE-ZZFNRHOSSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",1,0,1]
[7594,4,"Sirius","[M + H]+",541.3523653,541.349,-6.216426002,24.69349975,"C33H48O6","null","CC1(C=C(C(=O)C(=C1)CCCC(C)(C)C(=O)O)CCCC2=CC(C=C(C2=O)CCCC(C)(C)C(=O)O)(C)C)C","PLCSHGMTMIKDKQ-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[7614,4,"Sirius","[M + Na]+",542.2853221,542.28003,-9.758909986,20.94400025,"C25H46NO8P","null","CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN","XBMFROCGHXHOMT-UHFFFAOYSA-N","Glycerophosphoethanolamines","Lipids and lipid-like molecules","Glycerophospholipids",1,0,1]
[7634,3,"DR","[M + 2H]+",1086.58701,543.797,-0.262586958,17.3635,"C56H79N9O13","Aminocandin","CCCCCCCCOc1ccc(-c2ccc(C(=O)NC3CC(NCCN)CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@@H](CO)NC(=O)[C@H]([C@H](O)Cc4ccccc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1","JYBUOENGZWTZGU-JZCGONIASA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[7634,4,"Sirius","[M + Na]+",543.8001267,543.797,-5.749792662,17.36350098,"C15H10Br3NO5","ethyl 2-nitro-5-(2,4,6-tribromophenoxy)benzoate","CCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)Br)Br)[N+](=O)[O-]","GXKVYSGACBEJBC-UHFFFAOYSA-N","Diphenylethers","Benzenoids","Benzene and substituted derivatives",1,0,0]
[7662,3,"DR","[M + H]+",545.2381234,545.236,-3.894372345,22.27766667,"C29H36O10","Verrucarin_L_8-Deoxy,_2',3'√é¬±-dihydro,_2'√é¬±-hydroxy,_Ac","CC(=O)OC1C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)/C=C/C=C/C(=O)OCCC1C)C3(C)C21CO1","KHNSVWDFLFUVJB-KQQUZDAGSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[7662,4,"Sirius","[M + K]+",545.2358702,545.23602,0.27480943,22.27766723,"C24H42O11","null","C#CCOCCOCC(COCCOCC#C)OCC(CCOC(COCCO)COCCO)O","SRWYXXXYYICBCX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7683,4,"Sirius","[M + H]+",546.2922246,546.29199,-0.429418707,16.7900004,"C27H39N5O7","ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate","CCOC(=O)CCNC(=O)C(C1=CC(=CC(=C1)C)C)N(CC#N)C(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C","QKMHAOTWLDIJHG-UHFFFAOYSA-N","Peptoid-peptide hybrids","Organic acids and derivatives","Peptidomimetics",1,0,1]
[7712,4,"Sirius","[M + K]+",548.0985212,548.099,0.873623196,11.3716329,"C26H24ClN3O6","[2-ethoxy-4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate","CCOC1=CC=C(C=C1)NC(=O)C(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)Cl)OCC","ZDSDQXOMGRXZMJ-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",1,0,0]
[7728,4,"Sirius","[M + Na]+",549.1955819,549.19299,-4.719506708,15.78835042,"C26H30N4O8","ethyl 4-[4-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate","CCOC(=O)C1=C(NC(=O)NC1C2=CC(=C(C=C2)OCC(=O)NN=CC3=CC(=C(C=C3)OC)OC)OC)C","KHRUMZGORWHCON-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7739,3,"DR","[M + H]+",549.4877365,549.487,-1.340392038,51.008,"C35H64O4","5-Methyl-3-triacontyl-2(5H)-furanone_15R*,16R*-Dihydroxy,_19,20Z-didehydro","CCCCCCCCCCCC/C=C/CCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O","GFUJWCRMULHYHE-ZBJSNUHESA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[7739,4,"Sirius","[M + Na]+",549.4853286,549.487,3.041760769,51.00799967,"C33H66O4","Triacontanoic acid, 2,3-dihydroxypropyl ester","CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O","MLGMWWAJQYZVDD-UHFFFAOYSA-N","Monoradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[7756,4,"Sirius","[M + H]+",550.2164019,550.21399,-4.38361809,26.48350017,"C20H39NO14S","null","C(COCCON=CC(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)OCCOCCS","JHAAJWSQCDMROO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[7925,4,"Sirius","[M + H]+",552.0889343,552.09198,5.516725673,8.486699933,"C31H15F2NO7","1-[4-[4-(4-cyano-2,3-difluorophenoxy)carbonylphenoxy]carbonylphenyl]hepta-1,2,3,4,5,6-hexaenyl oxirane-2-carboxylate","C=C=C=C=C=C=C(C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC3=C(C(=C(C=C3)C#N)F)F)OC(=O)C4CO4","QKNAGYQFOYYNAB-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",1,0,1]
[7935,4,"Sirius","[M + Na]+",552.8684382,552.87097,4.57934335,21.15050048,"C12H17Cl6O8P","null","CC1(OC2C(C(OC2O1)COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O)C","ADNILVOFCLZZRJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7947,4,"Sirius","[M + H]+",553.3344237,553.33197,-4.434495263,16.23023377,"C26H44N6O7","(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid","CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)O)N","WCNUEEKRMXIHIE-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[7962,3,"DR","[M + 2H]+",1107.594565,554.299,-3.464862827,21.24383333,"C54H90O23","Per(deacyl)orizabin_4C-Epimer,_6B-(3S-hydroxy-2S-methylbutanoyl),_2A-tigloyl,_4D-(2-methylpropanoyl)","C/C=C(/C)C(=O)OC1C2OC(C)C(OC3OC(C)C(OC(=O)C(C)C)C(O)C3O)C1OC(=O)CCCCCCCCCC(CCCCC)OC1OC(C)C(O)C(O)C1OC1OC(COC(=O)C(C)C(C)O)C(O)C(O)C1O2","JYCWRDMTEHYXPB-PPDIBHTLSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7962,4,"Sirius","[M + Na]+",554.3021127,554.29901,-5.597433775,21.24383342,"C21H41N9O7","null","CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O)N","LPFQRWBHTAFIMS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7975,1,"GNPS","[M + H]+",555.1860878,555.187,1.643086023,13.17480222,"C29H30O11","O-Methylaloeresin A, 7-","O=C(OC1C(OC(CO)C(O)C1O)C2=C(OC)C=C(C=3C(=O)C=C(OC32)CC(=O)C)C)C=CC4=CC=C(O)C=C4","WRLXHKDQSQMWSH-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[7982,4,"Sirius","[M + H]+",556.0874364,556.08899,2.793862184,8.550733433,"C29H17NO11","null","CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)ON6C(=O)C=CC6=O)C(=O)O3","XJVXQRDXOFXHGV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[7988,4,"Sirius","[M + H]+",556.2249329,556.22998,9.073807924,12.97791647,"C23H33N5O11","null","CC(C)C(=O)OC1C(OC(C1OC(=O)C(C)C)N2C(=O)C3=C(N=C2N)N(C=N3)C4C(C(C(O4)CO)O)O)CO","HMGFLZQIVOJPRD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[7992,3,"DR","[M + 2H]+",1111.59484,556.3,-1.901772425,16.93966667,"C59H86N2O18","Levorin_A3","C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@H](O)[C@@H](CC(=O)O)[C@@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC(=O)CCC[C@H](O)CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccncc1","VGUNHGVHJAUYAF-LVCXYYJKSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[7992,4,"Sirius","[M + K]+",556.2967881,556.29999,5.755714646,16.93966675,"C21H43N9O6","2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid","C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)N","RRIILECZZIQOLZ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[7997,4,"Sirius","[M + H]+",556.4432459,556.44098,-4.072173117,32.38400065,"C29H57N5O5","null","CCNC(CC(C)N(C)C)C(=O)NCC(C)C(C)CC(=O)NCC(C)CCC(=O)N1CC(CC1COC)OC","XCNQQAYJIJJIMT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8014,3,"DR","[M + 2H]+",1113.620386,557.318,7.480501258,13.22905,"C57H92O21","Tuberogenin_15√é¬≤-Acetoxy,_3-O-[√é¬≤-D-oleandropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-digitoxopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-oleandropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranoside]","COC1CC(OC2C(O)CC(OC3C(C)OC(OC4C(C)OC(OC5C(C)OC(OC6CCC7(C)C(CCC89OC(C)C%10CC(OC(C)=O)C(=O)C%10(C)C(CC87)O9)C6)CC5OC)CC4OC)CC3OC)OC2C)OC(C)C1O","WJCPLEKLJQJMLP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8014,4,"Sirius","[M + H]+",557.3167676,557.31799,2.193368996,13.22904968,"C25H48O13","null","CCCCCOCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OCCCCC","IAWXBIZVZNMEDS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8018,4,"Sirius","[M + Na]+",557.8303813,557.83099,1.091205062,22.34816692,"C12H16Br3N3O4S","null","CCN(CC)C1=NC(=C(C=C1)NC(=O)OC)S(=O)(=O)C(Br)(Br)Br","OHHPDJDIRXGRAW-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[8030,4,"Sirius","[M + H]+",558.3537622,558.349,-8.529117093,16.90666707,"C31H47N3O6","ethyl 3-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate","CCCCCN(C(C1=CC=C(C=C1)C#C)C(=O)NCCC(=O)OCC)C(=O)C(C(C)CC)NC(=O)OC(C)(C)C","RFHDAGAGIBMRHS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8058,4,"Sirius","[M + H]+",559.3688032,559.37,2.139607058,24.0931661,"C26H54O12","null","CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC","CPVKHQYEZWNGTK-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8066,4,"Sirius","[M + K]+",560.0953539,560.09802,4.759995402,11.37330017,"C27H23NO10","null","CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2OC3=CC(=C(C=C3)OC(=O)C)OC(=O)C)OC(=O)C","WKWPHPNWFMRYGK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8093,4,"Sirius","[M + Na]+",561.3973014,561.39301,-7.64426333,18.67483317,"C28H58O9","null","CCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC","AJGMHGNHLZFLED-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8107,4,"Sirius","[M + H]+",562.3772001,562.38098,6.721244378,10.74166667,"C29H55NO7S","null","CCCCCCCCCCCCCCCCOC(=O)C=CC(=O)OCC[N+](CC)(CC)CCCS(=O)(=O)O","KBAKSPHQLOJHEN-UHFFFAOYSA-O","Unassigned","Unassigned","Unassigned",1,0,1]
[8137,4,"Sirius","[M + Na]+",563.8116029,563.80902,-4.58122504,17.34666748,"C16H8BrCl4N3O3S","null","C1=CC(=C(C(=C1)Cl)S(=O)(=O)NC(=O)C2=CN(C=N2)C3=CC(=C(C(=C3)Cl)Br)Cl)Cl","DRTVCCBJRLENIV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8138,4,"Sirius","[M + K]+",564.0916059,564.09399,4.226338238,12.16296692,"C27H19N5O7","Oprea1_697573","C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4[N+](=O)[O-])[N+](=O)[O-]","XFNRWUIOGRHJCK-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",1,0,1]
[8156,4,"Sirius","[M + H]+",564.5350211,564.53198,-5.386883486,50.27250163,"C36H69NO3","null","CCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O","QEUFXCVYZDOQOH-UHFFFAOYSA-N","Ceramides","Lipids and lipid-like molecules","Sphingolipids",1,0,1]
[8193,4,"Sirius","[M + H]+",565.5666555,565.56702,0.644408155,51.70333252,"C36H72N2O2","Dodecanamide, N,N''-1,12-dodecanediylbis-","CCCCCCCCCCCC(=O)NCCCCCCCCCCCCNC(=O)CCCCCCCCCCC","GKCOAISHSRYILY-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8206,4,"Sirius","[M + H]+",566.5506711,566.54797,-4.767702195,50.60366618,"C36H71NO3","null","CCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCC=CCCCCCCCC)O","JUWWTAQVUITMSH-UHFFFAOYSA-N","Ceramides","Lipids and lipid-like molecules","Sphingolipids",1,0,1]
[8221,4,"Sirius","[M + K]+",568.0323768,568.03302,1.13229333,11.3791331,"C25H15N5O7S","Oprea1_031345","C1=CC(=CC=C1N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NC4=CNC(=O)NC4=O)SC5=CC=C(C=C5)[N+](=O)[O-]","DHCRXPHXTMWMQL-UHFFFAOYSA-N","Isoindolines","Organoheterocyclic compounds","Isoindoles and derivatives",1,0,1]
[8235,3,"DR","[M + 2H]+",1135.647167,568.329,3.129067846,21.43416667,"C59H90N8O12S","Aureobasidins_Aureobasidin_S1","CCC(C)C1OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CCS(C)=O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C1=O","LWWLFVPYKYLVRJ-UHFFFAOYSA-N","Depsipeptides","Organic acids and derivatives","Peptidomimetics",1,0,1]
[8235,4,"Sirius","[M + Na]+",568.3316815,568.32898,-4.753345501,21.43416748,"C25H47N5O8","null","CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O","MQCSFJQAKYWCCO-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8239,4,"Sirius","[M + H]+",568.5663212,568.56799,2.935100163,51.34600017,"C36H73NO3","null","CCCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCCCCCCCC)O","PHGFMCHYRVQIFN-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8243,3,"DR","[M + 2H]+",1137.329302,569.166,-4.02158597,11.48551667,"C51H60O29","√é¬≤-D-Fructofuranosyl_√é¬≤-D-glucopyranosyl-(1√¢‚Ä†‚Äô2)-[√é¬≤-D-glucopyranosyl-(1√¢‚Ä†‚Äô3)]-√é¬≤-D-glucopyranoside_1A,6B-Bis(3,4-dihydroxycinnamoyl),_3A-benzoyl,_6D-Ac","CC(=O)OCC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OC3(COC(=O)/C=C/c4ccc(O)c(O)c4)OC(CO)C(O)C3OC(=O)c3ccccc3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O","MISABXSHYLHQBU-UTLPMFLDSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8243,4,"Sirius","[M + H]+",569.1653523,569.16602,1.173056677,11.48551635,"C29H28O12","Oprea1_779763","CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C","IKJNNQJEFRCUHB-UHFFFAOYSA-N","Isoflavonoid O-glycosides","Phenylpropanoids and polyketides","Isoflavonoids",1,0,1]
[8245,3,"DR","[M + H]+",569.2076111,569.202,-9.857786867,17.92283333,"C23H36O16","Shanzhigenin_Me_ester,_1-O-[√é¬≤-D-glucopyranosyl-(1√¢‚Ä†‚Äô6)-√é¬≤-D-glucopyranoside]","COC(=O)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C1C(O)CC2(C)O","FFKQCCZXUVIIPM-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[8245,3,"DR","[M + 2H]+",1137.39269,569.202,3.543553958,17.92283333,"C42H72O35","O-6-Deoxy-alpha-L-galactopyranosyl-(1-->","C[C@@H]1O[C@@H](O[C@H]2C(OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](COC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O","KXRFTSVGSPGLHZ-LTWONZIBSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[8245,4,"Sirius","[M + H]+",569.2017378,569.20203,0.513272941,17.92283325,"C30H32O11","null","CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OC(=O)OCCCCOC(=O)C=C)C(=O)OCCCCOC(=O)C=C","ZBKHMTZIXCUJOJ-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",1,0,1]
[8264,4,"Sirius","[M + Na]+",570.4564881,570.45801,2.66794045,34.2831665,"C28H61N5O5","null","CCCC(CN1CCN(CC1)CCN(CCN(CCN(CC(C)O)CC(CC)O)CC(C)O)CC(C)O)O","CARVJZJLVIBZME-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",1,0,1]
[8270,3,"DR","[M + H]+",571.1810024,571.182,1.746553638,13.00721667,"C29H30O12","Aloesinol_2'-Ketone,_7-Me_ether,_2''-O-(3,4-dihydroxy-E-cinnamoyl)","COc1cc(C)c2c(=O)cc(CC(C)=O)oc2c1C1OC(CO)C(O)C(O)C1OC(=O)/C=C/c1ccc(O)c(O)c1","NDBWXTDCZUZJOK-FNORWQNLSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8270,4,"Sirius","[M + H]+",571.1810024,571.18201,1.764061161,13.00721638,"C29H30O12","[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate","CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O","BRMXVUVCULYUAM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8271,3,"DR","[M + H]+",571.1810024,571.181,-0.00420182,11.35568333,"C29H30O12","Aloesinol_2'-Ketone,_2''-O-(4-hydroxy-3-methoxycinnamoyl)","COc1cc(/C=C/C(=O)OC2C(c3c(O)cc(C)c4c(=O)cc(CC(C)=O)oc34)OC(CO)C(O)C2O)ccc1O","BRMXVUVCULYUAM-FNORWQNLSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8286,3,"DR","[M + 2H]+",1143.621055,572.313,-2.036176009,17.4475,"C60H90N2O19","Flavumycin_A;_LIA_0734A","CCCCC(O)C1CC(O)CC(O)CC(O)CC(O)CC(O)CC(=O)C(C(=O)O)C(O)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC(CC(=O)c2ccc(N)cc2)OC(=O)CC(OC2OC(CO)CC(N)C2O)CC(O)CC1O","GMFPEZUWTBWXOP-QVDADOJXSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8286,4,"Sirius","[M + H]+",572.3137479,572.31299,-1.32424043,17.4474996,"C22H45N5O12","Butikacin","C1C(C(C(C(C1NCC(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N","OCFOTEIMZBKQFS-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8291,4,"Sirius","[M + H]+",572.4646501,572.46002,-8.088012854,51.80566813,"C32H57N7O2","null","CCCCN1CCC(CC1)CCCCC(C2CCN(CC2)CCCC)N3C4=NC(=NC(=C4NC3=O)N)OCCCC","JSODPVSXQGHNTR-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",1,0,1]
[8297,3,"DR","[M + H]+",573.1966525,573.197,0.606311617,13.00805,"C29H32O12","2',4,4',6'-Tetrahydroxychalcone,_CAS_2'-O-[8-Hydroxy-5,6-octadienoyl-(√¢‚Ä†‚Äô6)-√é¬≤-D-glucopyranoside]","O=C(CCCC=C=CCO)OCC1OC(Oc2cc(O)cc(O)c2C(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O","UREYLMYYTAVPKZ-FMIVXFBMSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[8297,4,"Sirius","[M + H]+",573.1966525,573.19702,0.641203613,13.00804952,"C29H32O12","null","CC1=CC(=C(C2=C1C(=O)C=C(O2)C(C(C)O)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC","BFTJAAJLSYAEAY-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8301,4,"Sirius","[M + H]+",573.2878675,573.28802,0.266044282,22.408667,"C24H40N6O10","ethyl N-(ethoxycarbonylamino)-N-[2-[2-[[3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-4-oxopentan-2-ylidene]amino]ethylimino]-4-oxopentan-3-yl]carbamate","CCOC(=O)NN(C(C(=NCCN=C(C)C(C(=O)C)N(C(=O)OCC)NC(=O)OCC)C)C(=O)C)C(=O)OCC","XVEXNZQOHDTVKW-UHFFFAOYSA-N","Imines","Organic nitrogen compounds","Organonitrogen compounds",1,0,1]
[8307,4,"Sirius","[M + K]+",573.464354,573.46503,1.178847819,52.67650147,"C35H66O3","null","CCCCCC=CCC=CCCCCCCCCOCCCCCCCCCCCCCCCC(=O)OC","CNDCSPAOZSNHPF-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8308,4,"Sirius","[M + H]+",573.4877365,573.48901,2.220569144,52.37983398,"C37H64O4","null","CCCCCCCCCC(CCCCCCC(=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC","SQQYNWDVOYODDR-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8332,3,"DR","[M + H]+",575.5033866,575.504,1.06586227,53.2315,"C37H66O4","3-(14,17:18,21-Diepoxydotriacontyl)-5-methyl-2(5H)-furanone_3-(14,17:18,21-Diepoxydotriacontyl)-5-methyl-2(5H)-furanone","CCCCCCCCCCCC1CCC(C2CCC(CCCCCCCCCCCCCC3=CC(C)OC3=O)O2)O1","TUPBNDUHNNWPOG-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8332,4,"Sirius","[M + H]+",575.5033866,575.50403,1.117990433,53.23149822,"C37H66O4","null","CCCCCC=CCCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCC=CCC=CCCCCC","DSKYLFSNWNKMPL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8342,4,"Sirius","[M + H]+",576.3156008,576.31201,-6.230652733,15.06478373,"C30H40F3N5O3","null","CC(C)(C)C1=CC=C(C=C1)N2CCN(CC2)CCCC(=O)N3CCCN(CC3)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F","YAFHIMDZKHTCCR-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",1,0,1]
[8344,4,"Sirius","[M + H]+",576.3239186,576.32098,-5.098964122,11.28593343,"C25H45N5O10","5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid","CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCC(=O)O)O)O)O","ZMCWALAQRPULMT-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8347,4,"Sirius","[M + H]+",576.3425459,576.34302,0.822586521,16.95966695,"C26H49N5O7S","CaM Kinase II (290-309), Calmodulin Antagonist","CCC(C)CC(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NC","KMPWKPFDZBCBLE-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,0]
[8357,4,"Sirius","[M + H]+",577.2126965,577.21802,9.222768201,20.1650004,"C25H36O15","null","CC1C(C(C(C(O1)COC(=O)C)OC2C(C(C(C(O2)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","BYKFCADFVKGTTJ-UHFFFAOYSA-N","Hexacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[8361,4,"Sirius","[M + H]+",577.5190367,577.51703,-3.47462654,54.20450033,"C37H68O4","null","C(CCCCCCCCC=CCCCCCCCC(=O)O)CCCCCCCCC=CCCCCCCCC(=O)O","BFGYXMDLIAGWHV-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8383,4,"Sirius","[M + H]+",579.160284,579.16101,1.25350289,45.78800048,"C21H30N4O13S","glycoconjugate sulfonamide 16","C1=CC(=CC=C1N2C=C(N=N2)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)S(=O)(=O)N","VRXJCJYEASMQQU-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8410,4,"Sirius","[M + Na]+",581.3812574,581.38397,4.665680755,11.4489329,"C34H54O6","null","CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)C(C)(CC=CC(C)(C)O)O)C)C)(C)C)OC(=O)[CH])C","KUAIBSYZVOJUSP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[8413,4,"Sirius","[M + H]+",581.8613125,581.862,1.181579137,20.29549967,"C15H22Br3NO4S2","Benzenesulfonamide, N,N-dibutyl-3-[(tribromomethyl)sulfonyl]-","CCCCN(CCCC)S(=O)(=O)C1=CC=CC(=C1)S(=O)(=O)C(Br)(Br)Br","YDYNXOJPEUZIQA-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",1,0,1]
[8418,4,"Sirius","[M + H]+",582.1507053,582.14697,-6.41644841,13.0097168,"C31H23N3O9","null","COC1=C(C=CC(=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6","AJVNTXKYPSACRP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8428,4,"Sirius","[M + H]+",582.3497395,582.34698,-4.738522041,17.41700033,"C28H47N5O8","null","CC(C)CC(COC(=O)NCCO)NC(=O)OCC(CC1=CC=CC=C1)NC(=O)OCC(CCCCN)NC(=O)C","YMZCHTGVPDAERH-UHFFFAOYSA-N","Oligocarbamates","Organic acids and derivatives","Peptidomimetics",1,0,1]
[8444,4,"Sirius","[M + H]+",583.3661178,583.36902,4.97489565,22.96149902,"C24H50N6O10","null","C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(CO)CO)N)NCCCN","ZTCNDOUMPORRMN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8445,4,"Sirius","[M + H]+",583.4415742,583.44098,-1.018413208,32.62666627,"C30H62O10","null","CCCCCCCCCCCCC(COCCOCCOCCOCCOCCOCCOCCOCCO)O","LELJTBCVUQTBGM-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8456,4,"Sirius","[M + H]+",584.3640521,584.362,-3.5117547,20.20450033,"C27H53NO12","null","C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN","NEVZNOYZXMNIGM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8464,4,"Sirius","[M + H]+",585.160267,585.16101,1.269811193,11.53699952,"C29H28O13","null","CC(=O)OCC1C(C(C(C(O1)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)OC(=O)C)OC(=O)C)OC(=O)C","CYSWKULQPRZHMV-UHFFFAOYSA-N","Isoflavonoid C-glycosides","Phenylpropanoids and polyketides","Isoflavonoids",1,0,1]
[8465,3,"DR","[M + H]+",585.1966525,585.196,-1.114949521,13.70885,"C30H32O12","Aloesinol_2'-Ketone,_7-Me_ether,_2''-O-(4-hydroxy-3-methoxy-E-cinnamoyl)","COc1cc(/C=C/C(=O)OC2C(c3c(OC)cc(C)c4c(=O)cc(CC(C)=O)oc34)OC(CO)C(O)C2O)ccc1O","OJHNAWZOSRATBJ-SOFGYWHQSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8465,4,"Sirius","[M + H]+",585.1966525,585.19598,-1.149126144,13.7088501,"C30H32O12","null","CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)OC","OJHNAWZOSRATBJ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8497,4,"Sirius","[M + H]+",587.175917,587.17499,-1.578779778,12.9671163,"C29H30O13","[2-acetyl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl] benzoate","CC(=O)C1=C(C=CC=C1OC(=O)C2=CC=CC=C2)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","XYIZQRYCSHNTJO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8498,4,"Sirius","[M + H]+",587.175917,587.17603,0.192412486,12.61784973,"C29H30O13","null","C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC=C(C=C5)O)O)O)O","HCUIUVKLSUEFFX-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[8501,4,"Sirius","[M + K]+",587.197468,587.19598,-2.534050046,17.14266765,"C23H32N8O8","2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-5-yl]acetic acid","C1C2=CC(=CC=C2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)O)CCCN=C(N)N)CO","VWLKRKRJOIJGNX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8504,4,"Sirius","[M + H]+",587.3021802,587.29999,-3.729187872,17.7956665,"C24H46N2O14","null","CC1C(C(CC(O1)OC(C)C(OCCCN)OC(CO)C(COC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)O)O","VEPRROWYRNDHMH-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8511,4,"Sirius","[M + Na]+",587.8597783,587.85699,-4.743119581,17.83800048,"C17H13I2NO3S","null","C1=CC(=CC=C1C=CC(=O)NS(=O)(=O)C=CC2=CC=C(C=C2)I)I","XRFWNABARJNCSL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[8531,4,"Sirius","[M + K]+",589.1470552,589.14801,1.620713274,14.59283345,"C30H30O10","null","COC1=CC(=CC(=C1C2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O)C=CC4=CC=C(C=C4)O)O","LIOZZNXDIYSCFJ-UHFFFAOYSA-N","Stilbene glycosides","Phenylpropanoids and polyketides","Stilbenes",1,0,1]
[8535,4,"Sirius","[M + H]+",589.2755715,589.276,0.727197442,22.4844991,"C30H40N2O10","BAPTA tetraethyl ester","CCOC(=O)CN(CC(=O)OCC)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCC)CC(=O)OCC","OLXCPQDFHUCXBA-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[8543,4,"Sirius","[M + Na]+",589.4074722,589.40302,-7.553738018,17.83966675,"C33H58O7","null","CCCCCCCCCCCCC(C1CCC(O1)C2CCCC(O2)C(CCCC(CC3=CC(OC3=O)C)O)O)O","YYBBXEGVWNDKEE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[8567,4,"Sirius","[M + H]+",591.1344461,591.133,-2.44637332,24.92833252,"C27H26O15","null","C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O","HOXVUKKGXNVMRX-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Tannins",1,0,1]
[8570,4,"Sirius","[M + K]+",591.1474491,591.14502,-4.109116913,14.68459982,"C26H32O13","(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol","C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O","INSIZBZMJYPXOX-UHFFFAOYSA-N","Stilbene glycosides","Phenylpropanoids and polyketides","Stilbenes",1,0,0]
[8586,3,"DR","[M + H]+",591.4983012,591.497,-2.199862383,52.23633333,"C37H66O5","Glycerol_1,2-dialkanoates_Glycerol_1-hexadecanoate_2-(9Z,12Z,15Z-octadecatrienoate)","CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC","UHPKYXAUVQOHQL-ZPOBZWIOSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8586,4,"Sirius","[M + Na]+",591.4958933,591.49701,1.887962206,52.2363322,"C35H68O5","null","CCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC","ZVRSWZMPEHKSSK-UHFFFAOYSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[8612,4,"Sirius","[M + H]+",593.5139513,593.51398,0.048396501,49.13066813,"C37H68O5","Diacylglycerol(18:2/16:0)","CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC","AOSFXHKYBDUOSU-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8623,4,"Sirius","[M + H]+",594.4728147,594.47101,-3.035868814,40.10833333,"C35H63NO6","null","CCCCCCC=CCOC(=O)CCCCC(CCCCC(=O)OCC=CCCCCCC)OC(=O)CCCN(C)C","QHLDYIYTNSPNIV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8666,4,"Sirius","[M + H]+",595.3007407,595.297,-6.283707124,26.44883423,"C25H46N4O10S","null","CC(C)OCCOCCSC1CC(=O)N(C1=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NN","DVFWHYHEMPKBMU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8672,1,"GNPS","[M + H]+",595.5296013,595.529,-1.009757711,54.27975,"C37H70O5"," 1-Palmitoyl-2-oleoyl-sn-glycerol ","CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC","YEJYLHKQOBOSCP-UHFFFAOYSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[8676,4,"Sirius","[M + H]+",596.3653895,596.362,-5.683675352,22.46100057,"C29H49N5O8","null","CC(C(=O)NC1CCCC1C(=O)NC(C)(C)C(=O)OC)NC(=O)C2CCCC2NC(=O)C(C)(C)NC(=O)OC(C)(C)C","PHNRITDAZPBXBE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,0]
[8689,4,"Sirius","[M + H]+",597.4585616,597.45697,-2.66402449,34.33000082,"C32H60N4O6","null","C(CCCCCCCCC(=O)O)CCCCCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCCC(C=O)N","STVKQUYLSIYXTN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8714,3,"DR","[M + H]+",599.5033866,599.5,-5.649027523,52.741,"C39H66O4","Tetrahydro-2-(1-hydroxy-9-nonenyl)-5-pentyl-3-furanol_3-O-(5,8,11,14-Eicosatetraenoyl)(all-Z)","C=CCCCCCCCC(O)C1CC(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)C(CCCCC)O1","PNOKQQPPAQVXES-VBVSAYJISA-N","Eicosanoids","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8714,4,"Sirius","[M + H]+",599.5033866,599.5,-5.649027523,52.74099935,"C39H66O4","null","CCCCC(CCCCCCCCCC(=O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC","VALHIDDCZGEOPX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[8719,2,"MD","[M + H]+",600.243937,600.242,-3.227038428,12.99031667,"C31H37NO11","4-O-methylepelmycin_D","CCC1(O)CC(O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(OC)c1C3=O","XSSVYBYWQBNYOH-VUGYFHDVSA-N","Unassigned","Phenylpropanoids and polyketides","Anthracyclines",1,0,0]
[8752,3,"DR","[M + H]+",603.1708316,603.171,0.279124825,11.55728333,"C29H30O14","Catalpol_6,6'-Bis-O-(4-hydroxybenzoyl)","O=C(OCC1OC(OC2OC=CC3C(OC(=O)c4ccc(O)cc4)C4OC4(CO)C23)C(O)C(O)C1O)c1ccc(O)cc1","ZWTYXFQSLOFTCY-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8829,2,"MD","[M + H]+",607.5296013,607.529,-0.989812832,53.93766667,"C38H70O5","DG(17:0/18:2(9Z,12Z)/0:0)[iso2]_1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycerol","CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC","RUPMIWFCTJOGOR-GSAAFFALSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8839,2,"MD","[M + H]+",608.3793083,608.375,-7.081612492,17.79983333,"C33H53NO9","Malyngamide_J_Malyngamide_J","C=C(CCNC(=O)CC/C=C/CC(CCCCCCC)OC)C12OC1C(OC1OCC(OC)C(O)C1OC)C=C(C)C2=O","UZMVEOVJASEKLP-ACCUITESSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8839,3,"DR","[M + H]+",608.3793083,608.375,-7.081612492,17.79983333,"C33H53NO9","Juvenimicin_B_20-Aldehyde,_3-Ac","CCC1OC(=O)CC(OC(C)=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)/C=C/C(C)=C/C1C","NSLPINMRSHLZTR-IHFZGXTKSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[8841,1,"GNPS","[M + NH4]+",608.5248482,608.524,-1.393884218,52.33658333,"C37H66O5","DG(16:0/18:3/0:0); [M+NH4]+ C37H70N1O5","CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC","UHPKYXAUVQOHQL-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8879,1,"GNPS","[M + NH4]+",610.5404983,610.541,0.821769546,53.25119445,"C37H68O5","DG(16:0/18:2/0:0); [M+NH4]+ C37H72N1O5","CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC","SVXWJFFKLMLOHO-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8926,2,"MD","[M + H]+",613.4826511,613.482,-1.061397074,45.817,"C39H64O5","DG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]_1-(9Z-tetradecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol","CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCC","QSZQNXRKRGRBGH-ABHQEDCTSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[8926,3,"DR","[M + H]+",613.4826511,613.482,-1.061397074,45.817,"C39H64O5","Glycerol_1,2-dialkanoates_Glycerol_1,2-di-(9Z,12Z,15Z-octadecatrienoate)","CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC","RAPBJBKXYYMYAY-NWUVBWGCSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8935,2,"MD","[M + H]+",614.3759542,614.375,-1.553142625,11.83658333,"C29H51N5O9","Stephensiolide_B","CCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)NC([C@@H](C)CC)C(=O)O[C@@H]1C","JZGSMCBRGCMNJV-VUPFHHMNSA-N","Depsipeptides","Organic acids and derivatives","Peptidomimetics",1,0,0]
[8952,2,"MD","[M + H]+",615.4983012,615.499,1.135319472,51.604,"C39H66O5","DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)[iso2]_1-(9Z,12Z-octadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC","PGXBELQFNRPKBC-WBVIKXMWSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8973,2,"MD","[M + H]+",617.5139513,617.514,0.078903474,48.3435,"C39H68O5","DG(18:3(9Z,12Z,15Z)/18:1(9Z)/0:0)","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC","LYYSCXLWEIVEFO-LGRGBMOQSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8973,3,"DR","[M + H]+",617.5139513,617.514,0.078903474,48.3435,"C39H68O5","DG(18:4(6Z,9Z,12Z,15Z)/18:0/0:0)","CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC","OIUBNEPDIZNKBB-PLBZCNGRSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[8981,3,"DR","[M + 2H]+",1235.724566,618.371,8.213777813,13.86875,"C58H98N12O17","Puwainaphycin_A_Puwainaphycin_A","C/C=C1\\NC(=O)C(C(C)C)NC(=O)C(O)C(C(C)CCCCCCCCCC(=O)CCCC)NC(=O)C2CCCN2C(=O)C(CC(=N)O)N(C)C(=O)C(C(C)OC)NC(=O)CNC(=O)C(CCC(=N)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC1=O","VBYYGSMHUKZIND-AMXGCLIRSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[9014,2,"MD","[M + H]+",619.5296013,619.531,2.257610999,53.61433333,"C39H70O5","DG(14:0/22:3(10Z,13Z,16Z)/0:0)[iso2]_1-tetradecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol","CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC","DFOKQUYXEXANNU-VZTVXBHMSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[9014,3,"DR","[M + H]+",619.5296013,619.531,2.257610999,53.61433333,"C39H70O5","Glycerol_1,2-dialkanoates_Glycerol_1-octadecanoate_2-(9Z,12Z,15Z-octadecatrienoate)","CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC","UBECYQFWKVVULW-PLYHIOEBSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[9058,1,"GNPS","[M + NH4]+",622.5404983,622.54,-0.800391943,53.05916667,"C38H68O5","DG(17:0/18:3/0:0); [M+NH4]+ C38H72N1O5","CCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC","VMMIZFMUNAUCCM-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[9069,2,"MD","[M + H]+",623.3062029,623.304,-3.53424974,18.0845,"C32H46O12","violide_N","CCCCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)C=C[C@@H](O)[C@@](C)(O)[C@@H]2[C@@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\\1CO","UELWCMPLIPTDHA-HMODTRSUSA-N","Unassigned","Unassigned","Unassigned",1,0,1]
[9147,1,"GNPS","[M + NH4]+",630.5091981,630.51,1.271751439,50.81030952,"C39H64O5","DG(18:3/18:3/0:0); [M+NH4]+ C39H68N1O5","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC","RAPBJBKXYYMYAY-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[9173,1,"GNPS","[M + NH4]+",632.5248482,632.526,1.820933843,51.702,"C39H66O5","DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5","CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC","PGXBELQFNRPKBC-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[9255,1,"GNPS","[M + NH4]+",636.5561483,636.556,-0.233035271,53.70711112,"C39H70O5","DG(18:1/18:2/0:0); [M+NH4]+ C39H74N1O5","CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC","BLZVZPYMHLXLHG-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[9294,1,"GNPS","[M + Na]+",637.3015035,637.305,5.486333859,41.56723333,"C23H46N6O13","AC1L1X1Z CollisionEnergy:102040","NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O","PGBHMTALBVVCIT-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",1,0,1]
[9310,1,"GNPS","[M + NH4]+",638.5717984,638.572,0.315698152,54.54695833,"C39H72O5","DG(18:0/18:2/0:0); [M+NH4]+ C39H76N1O5","CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC","AJMZUFBKADIAKC-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",1,0,1]
[9524,2,"MD","[M + 2H]+",1313.937685,657.479,9.916076407,25.02166667,"C80H128O14","Thermobiszeaxanthin-13-15/_Zeaxanthin_diglucoside_diester_-","CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)C(O)C3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)C(O)C2O)C1","NNYPEIWREFPFHY-ZYANAGIXSA-N","Tetraterpenoids","Lipids and lipid-like molecules","Prenol lipids",1,0,1]
[9542,2,"MD","[M + H]+",659.2698174,659.269,-1.239864153,26.56083333,"C34H42O13","alphapolynin_B","C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)C[C@@]3(O)O[C@]4(C)COC(=O)[C@H]3[C@@H]42)[C@@H](OC=O)[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O","GBRYWENIDAVSRJ-UTHXYVMPSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[9763,3,"DR","[M + 2H]+",1377.72016,689.361,-3.942474262,18.31466667,"C71H108O26","3,8,12,14-Tetrahydroxypregn-5-en-20-one_12-Cinnamoyl,_3-O-[√é¬≤-D-glucopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-oleandropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-oleandropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranoside]","COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)/C=C/c3ccccc3)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3CC(OC)C(OC4CC(OC)C(OC5OC(CO)C(O)C(O)C5O)C(C)O4)C(C)O3)C(C)O2)C(C)O1","PECHRMYNWNDOFH-FMQUCBEESA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[10198,2,"MD","[M + H]+",754.3069312,754.301,-7.863152773,17.44866667,"C39H47NO14","Streptovaricin_F","CC(=O)Oc1c(C)c2c(O)c3c1C1=C(OCOC1=C(C)C3=O)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H]1C(=O)O[C@@H]([C@@H](C)[C@H]1O)[C@](C)(O)/C=C\\C=C(/C)C(=O)N2","LMKBJVKXRKQNGU-UTPPJDLBSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",1,0,0]
[10310,2,"MD","[M + H]+",775.5354746,775.534,-1.90135829,45.86383333,"C45H74O10","Glycerol_1,2-dialkanoates_3-O-√é¬≤-D-Galactopyranoside","CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C/CCCCCC","UKHVUKKHMMMNRY-CBEZIXCCSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[10310,3,"DR","[M + H]+",775.5354746,775.534,-1.90135829,45.86383333,"C45H74O10","Oligomycin_A_12-Deoxy","CCC1/C=C/C=C/CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)/C=C/C(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C","CMMLZMMKTYEOKV-MQCNKYSOSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",1,0,1]
[10333,2,"MD","[M + H]+",779.5667747,779.565,-2.27652088,48.38466667,"C45H78O10","Glycolipid_PF2;_(2R)-1-O-(Palmitoyl)-2-O","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O","KHVXMSRSPDBNDB-BMPTZMRASA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[10393,1,"GNPS","[M + NH4]+",792.5620216,792.56,-2.550681336,45.92716667,"C45H74O10","MGDG(18:3/18:3); [M+NH4]+ C45H78N1O10","CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC","QUZHZFAQJATMCA-UHFFFAOYSA-N","Unassigned","Lipids and lipid-like molecules","Glycerolipids",1,0,1]
[10477,2,"MD","[M + H]+",819.2283465,819.236,9.342221289,8.603616667,"C45H38O15","3√¢‚Ç¨≈ì√¢‚Ç¨Àú-Deoxy-4-(2,4-Dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-4-yl]-3,4,9,10-tetrahydron-2H,8H-benzol[1,2-b:3,4-b√¢‚Ç¨‚Ñ¢]dipyran-3,5,9-triol","Oc1ccc([C@H]2Oc3cc(O)ccc3[C@@H](c3c(O)c4c(c5c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C5)O[C@H](c3ccc(O)c(O)c3)[C@@H](O)[C@H]4c3ccc(O)cc3O)[C@@H]2O)cc1","MCSFOLPBQAIBEZ-UWLXWOMJSA-N","Biflavonoids and polyflavonoids","Phenylpropanoids and polyketides","Flavonoids",1,0,1]
[10484,2,"MD","[M + H]+",821.2498698,821.25,0.158529071,8.5098,"C38H44O20","Acylsucroses_3',6'-Bis-O-(4-hydroxy-3-methoxy-E-cinnamoyl),_1',2,6-tri-Ac","COc1cc(/C=C/C(=O)OCC2OC(COC(C)=O)(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)C(OC(=O)/C=C/c3ccc(O)c(OC)c3)C2O)ccc1O","DNLDBWLNDVWLHB-QHKWOANTSA-N","Pentacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",1,0,1]
[10623,2,"MD","[M + H]+",867.4372767,867.444,7.750757398,19.82683333,"C44H66O17","1,3,12,20-Tetrahydroxywitha-5,24-dienolide_1,12-Di-Ac,_3-O-[√é¬±-L-rhamnopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-glucopyranoside]","CC(=O)OC1CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)CC2=CCC3C(CC(OC(C)=O)C4(C)C3CCC4C(C)(O)C3CC(C)=C(C)C(=O)O3)C21C","NBSALSCPRIVGNN-UHFFFAOYSA-N","Steroid lactones","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[10633,1,"GNPS","[M + H]+",871.5731975,871.573,-0.226565073,57.79388888,"C55H74N4O5","Pheophytin a","CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C","FDHFJXKRMIVNCQ-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Tetrapyrroles and derivatives",1,0,1]
[10738,2,"MD","[M + H]+",913.5572726,913.558,0.796192469,21.158,"C54H76N2O10","Ritterazine_J_7'-Deoxy","CC1C2(CCC(C)(O)CO2)OC2C=C3C4CCC5Cc6nc7c(nc6CC5(C)C4CC(O)C3(C)C21O)CC1CCC2C3=CC4OC5(CCC(C)(O)CO5)C(C)C4(O)C3(C)C(O)CC2C1(C)C7","IANYVIYHCFUSSX-UHFFFAOYSA-N","Hydroxysteroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",1,0,1]
[9,4,"Sirius","[M + H]+",160.0968193,160.097,1.128840641,4.801466883,"C7H13NO3","Acetylvaline","CC(C)C(C(=O)O)NC(=O)C","IHYJTAOFMMMOPX-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[54,1,"GNPS","[M + H]+",187.0964849,187.097,2.752967712,6.077091667,"C9H14O4","EQ331203 Gabapentin Related Compound E|1-(carboxymethyl)cyclohexanecarboxylic acid|1-(carboxymethyl)cyclohexane-1-carboxylic acid","C1CC[C@@](CC1)(C(=O)O)CC(=O)O","SDAXMMUAZRUWNL-UHFFFAOYSA-N","Dicarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[57,4,"Sirius","[M + H]+",188.1281194,188.12801,-0.581540197,5.9081665,"C9H17NO3","8-amino-7-oxononanoate","CC(C(=O)CCCCCC(=O)O)N","GUAHPAJOXVYFON-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[67,4,"Sirius","[M + H]+",189.1273911,189.127,-2.068091811,6.0965332,"C13H16O","4-(2,4,6-trimethylphenyl)but-3-en-2-one","CC1=CC(=C(C(=C1)C)C=CC(=O)C)C","LWXBQPWVAVMPDK-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",0,0,1]
[71,4,"Sirius","[M + H]+",191.1430412,191.14301,-0.16320764199999999,5.638533533,"C13H18O","null","CC1(C2CC1C3=C(C2)CCC(=O)C3)C","KSFZOVMTTFAXQC-UHFFFAOYSA-N","Monoterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[108,4,"Sirius","[M + H]+",201.112135,201.112,-0.671227973,12.77343343,"C10H16O4","Hexanedioic acid, 1,4-butanediyl ester","C1CCC(=O)OCCCCOC(=O)C1","AXKZIDYFAMKWSA-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",0,0,1]
[118,4,"Sirius","[M + Na]+",204.1219635,204.123,5.077918706,6.02879995,"C8H15N5","null","CCNC1=NC(=NC(=N1)N)C(C)C","MSVVILSWAJPYJI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[134,4,"Sirius","[M + H]+",207.0863142,207.086,-1.517089518,13.87044983,"C8H14O6","1,2-O-Ethylidene |A-D-Mannopyranoside","CC1OC2C(C(C(OC2O1)CO)O)O","GXGDQLJREOZCHI-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Dioxolopyrans",0,0,1]
[141,4,"Sirius","[M + H]+",209.1019642,209.10201,0.218878814,0.936416683,"C8H16O6","2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetate","C(COCCOCCOCC(=O)O)O","NUAYEVLSVMOUPE-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[146,1,"GNPS","[M + H - H2O]+",209.1530576,209.153,-0.275224357,7.503972222,"C13H22O3","methyl 2-(3-oxo-2-pentylcyclopentyl)acetate CollisionEnergy:102040","CCCCCC1C(CCC1=O)CC(=O)OC","KVWWIYGFBYDJQC-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[147,4,"Sirius","[M + H]+",209.1536059,209.153,-2.896826725,6.073883567,"C13H20O2","null","CC(=O)CCCC1=CC(=O)CC(C1)(C)C","JCLWKTMDXAITII-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[213,4,"Sirius","[M + H]+",217.1798206,217.17999,0.779869269,22.01199952,"C12H24O3","3-Hydroxylaurate","CCCCCCCCCC(CC(=O)O)O","MUCMKTPAZLSKTL-UHFFFAOYSA-N","Medium-chain hydroxy acids and derivatives","Organic acids and derivatives","Hydroxy acids and derivatives",0,0,1]
[232,1,"GNPS","[M + H]+",220.1179486,220.117,-4.309726191,0.605877778,"C9H17NO5","LU087003 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid","CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O","GHOKWGTUZJEAQD-ZETCQYMHSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[233,4,"Sirius","[M + H]+",221.0630766,221.061,-9.393895802,5.23226675,"C12H12O2S","null","CC#CC(C1=CC=CC=C1OC(=O)C)S","VYZVQMCNQAOUTB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[273,4,"Sirius","[M + H]+",225.1485205,225.149,2.129700776,4.056166583,"C13H20O3","m-Menth-6-ene-2-carboxylic acid, ethyl ester","CCOC(=O)C1C(CC(=O)C=C1C)C(C)C","QBMOPULUXAKJTR-UHFFFAOYSA-N","Monoterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[278,4,"Sirius","[M + H]+",226.1285133,226.129,2.152187468,0.97395,"C8H19NO6","null","C(CO)C(C(C(C(C(CO)O)O)O)O)N","OOVQHYCBWNWVCG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[298,4,"Sirius","[M + H]+",227.1754039,227.175,-1.778118191,3.424783333,"C12H22N2O2","1-decyl-3-(oxomethylidene)urea","CCCCCCCCCCNC(=O)N=C=O","VAWJEJZMDAHFHF-UHFFFAOYSA-N","Isocyanates","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[305,4,"Sirius","[M + K]+",228.063266,228.064,3.218570226,7.306850183,"C8H15NO4","null","CCCC(CC(C(=O)O)C(=O)O)N","JSHGLCXTWMNGNS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[336,4,"Sirius","[M + H]+",231.1226997,231.123,1.299412001,6.662950133,"C11H18O5","Diethyl 4-oxopimelate","CCOC(=O)CCC(=O)CCC(=O)OCC","ZGBUXZJMZBBISR-UHFFFAOYSA-N","Gamma-keto acids and derivatives","Organic acids and derivatives","Keto acids and derivatives",0,0,1]
[341,1,"GNPS","[M + H]+",232.1179486,232.118,0.221249537,5.790258333,"C10H17NO5","2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:102040","CCC(C)C(N=C(O)CCC(=O)O)C(=O)O","LLXWDSPVRCKBPZ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[368,4,"Sirius","[M + H]+",235.0964849,235.095,-6.31628916,8.6478831,"C13H14O4","null","COC(=O)C(CC1=CC=C(C=C1)O)OCC#C","HAKQYJNOZBKDCZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[438,4,"Sirius","[M + H]+",241.1434351,241.144,2.342500746,5.667083233,"C13H20O4","null","C(CCCC=CC=CC(=O)O)CCCC(=O)O","SGRLVTREURDUFS-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[446,4,"Sirius","[M + Na]+",242.1726617,242.175,9.655579643,8.6503835,"C11H25NO3","null","CCOC(CCOC(C)CNC)OCC","GAVGBXPTCHZEEL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[452,4,"Sirius","[M + H]+",243.0876516,243.08701,-2.639219595,2.6869166,"C12H10N4O2","Oprea1_215826","CN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=CC=C3","UOOOWRVLSKCKGJ-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[454,1,"GNPS","[M + H]+",243.0975475,243.098,1.861191783,0.405355556,"C10H14N2O5","THYMIDINE","CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)O)C(=O)N=C1O","IQFYYKKMVGJFEH-XLPZGREQSA-N","Pyrimidine 2'-deoxyribonucleosides","Nucleosides, nucleotides, and analogues","Pyrimidine nucleosides",0,0,1]
[456,4,"Sirius","[M + H]+",243.1590852,243.159,-0.350322217,4.056999967,"C13H22O4","null","CC(C=C=C1C(CC(C(C1(C)O)O)O)(C)C)O","JMPMIDWTBBIKCR-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[478,4,"Sirius","[M + H]+",245.0339017,245.035,4.482069909,11.69071655,"C7H8N4O4S","null","CN1C2=C(C(=O)N(C1=O)C)NC(=N2)S(=O)O","JAMBYFSWKNZCSI-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[532,4,"Sirius","[M + H]+",248.1128633,248.11301,0.591407924,4.80563355,"C10H17NO6","null","CC(CCNC(CC(=O)O)C(=O)O)CC(=O)O","VNCRBGHNBBJQRX-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[566,4,"Sirius","[M + H]+",252.0900196,252.09,-0.077924551,5.430783083,"C9H17NO5S","null","CCCCS(=O)(=O)CC(C(=O)O)NC(=O)C","PBWCGSTUQHPWHD-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[572,4,"Sirius","[M + H]+",253.1070496,253.10699,-0.235520955,2.16865005,"C13H16O5","null","CC=CC(=O)OCC(COC1=CC=CC(=C1)O)O","RKQWUKUVAGFCSC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[573,4,"Sirius","[M + H]+",253.1134115,253.114,2.324873377,1.058050033,"C9H21N2O2PS","null","CC(C)CNC(=S)P(=C(C(C)C)N)(O)O","YEQUEWRYNQCGTR-UHFFFAOYSA-N","Unassigned","Organosulfur compounds","Unassigned",0,0,1]
[585,4,"Sirius","[M + H]+",254.1022986,254.103,2.760376698,13.82421672,"C12H15NO5","null","COCC(CO)NC(=O)C1=CC2=C(C=C1)OCO2","XMSAANUPMRYYEF-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Benzodioxoles",0,0,1]
[599,4,"Sirius","[M + H]+",255.1226997,255.12399,5.057634917,5.18553315,"C13H18O5","null","COC1=C(C=C(C=C1)CC(=O)OCCCO)OC","VOGHPTOETWHVQR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[607,4,"Sirius","[M + H]+",255.1590852,255.159,-0.333846739,19.05916748,"C14H22O4","Hexanedioic acid, 2,5-bis(2-methyl-2-propenyl)-","CC(=C)CC(CCC(CC(=C)C)C(=O)O)C(=O)O","QOQMIMADIDPBJP-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[627,4,"Sirius","[M + H]+",257.042949,257.04401,4.127565548,12.83091633,"C8H17O3PS2","null","CCC(=O)CSP(=S)(OCC)OCC","AULHRLNJTSBJAP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[638,4,"Sirius","[M + H]+",257.1284538,257.129,2.12441226,13.9685669,"C15H16N2O2","Oprea1_344905","CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N","WNXZDXDCJNQWQN-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[649,4,"Sirius","[M + K]+",258.0655881,258.06601,1.634984786,12.20164998,"C9H18NO3P","Phosphonic acid, (2-cyanoethyl)-, dipropyl ester","CCCOP(=O)(CCC#N)OCCC","ZEOMEBSQRISRHM-UHFFFAOYSA-N","Phosphonic acid diesters","Organic acids and derivatives","Organic phosphonic acids and derivatives",0,0,1]
[689,4,"Sirius","[M + H]+",261.065314,261.06699,6.419861814,21.25916748,"C8H18ClO5P","null","CC(C(C)OP(=O)(OC(C)C(C)O)Cl)O","GQASUYQCWISWAG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[692,4,"Sirius","[M + H]+",261.112135,261.112,-0.516988878,5.909833267,"C15H16O4","null","C=CCC(CC1=CC=CC=C1)C(=CC(=O)O)C(=O)O","CUJRSMQGFXDVDB-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[712,4,"Sirius","[M + K]+",262.0851443,262.08401,-4.327909971,0.215383333,"C9H18FNO4","null","CCOC(=O)C(C(C)NC(CO)CO)F","QVJGODBIRQCMPT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[719,4,"Sirius","[M + H]+",262.1648988,262.16501,0.424023023,6.120783483,"C12H23NO5","null","CCOC(=O)CCCCCC(=O)NC(CO)CO","LZYJZWTVCVQHPM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[732,4,"Sirius","[M + H]+",263.0913995,263.09201,2.320298515,11.76243287,"C14H14O5","1-methoxy-2-(2-methoxyphenoxy)peroxybenzene","COC1=CC=CC=C1OOOC2=CC=CC=C2OC","NSTDTZGSUDPLAM-UHFFFAOYSA-N","Anisoles","Benzenoids","Phenol ethers",0,0,1]
[739,4,"Sirius","[M + H]+",263.1489144,263.14999,4.087311575,6.8247167,"C12H22O6","3-Hexenyl-beta-glucopyranoside","CCC=CCCOC1C(C(C(C(O1)CO)O)O)O","OZIPFYKAIOOVEJ-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[763,4,"Sirius","[M + Na]+",265.0893855,265.08801,-5.188978559,5.196016433,"C8H18O8","null","C(COC(C(C(C(C(CO)O)O)O)O)O)O","MRDMOVUEZMMSFO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[770,4,"Sirius","[M + Na]+",265.1423646,265.14099,-5.184320991,4.366949967,"C14H18N4","null","CC1=CC=C(C=C1)CNC2=NC(=NC(=C2)C)NC","OPLBEKPBELFNGY-UHFFFAOYSA-N","Benzylamines","Benzenoids","Benzene and substituted derivatives",0,0,1]
[778,1,"GNPS","[M + H]+",265.1546685,265.153,-6.292593333,2.776658333,"C14H20N2O3","NCGC00380373-01!2-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid","CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O","GJNDXQBALKCYSZ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[811,4,"Sirius","[M + H]+",269.1019642,269.10199,0.095755517,6.473350017,"C13H16O6","4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzaldehyde","CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=O)O)O)O","KTBXFUXBVKOEDM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[832,4,"Sirius","[M + H]+",271.0600994,271.061,3.32242558,20.02583415,"C15H10O5","3'',4'',7-Trihydroxyflavon","C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O","PVFGJHYLIHMCQD-UHFFFAOYSA-N","Flavones","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[838,4,"Sirius","[M + Na]+",271.1628252,271.16199,-3.080254722,7.84908345,"C11H24N2O4","null","COCCNC(=O)CNCCCOCCOC","WQNQUYAIQAWQIL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[844,4,"Sirius","[M + H]+",271.2631563,271.26401,3.147015338,11.60438333,"C17H34O2","margarate","CCCCCCCCCCCCCCCCC(=O)O","KEMQGTRYUADPNZ-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[865,4,"Sirius","[M + Na]+",273.036956,273.035,-7.164063215,8.8364329,"C12H10O6","null","COC1=C(C=C2C(=C1)C=C(OC2=O)C(=O)O)OC","CAGOEILZMOBELD-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Isocoumarins and derivatives",0,0,1]
[866,4,"Sirius","[M + H]+",273.039364,273.039,-1.333054985,9.3954834,"C14H8O6","1,2,5,6-Tetrahydroxyanthraquinone","C1=CC(=C(C2=C1C(=O)C3=C(C2=O)C=CC(=C3O)O)O)O","UIAOMKQPMHYQTQ-UHFFFAOYSA-N","Anthraquinones","Benzenoids","Anthracenes",0,0,1]
[892,4,"Sirius","[M + H]+",273.2172688,273.21799,2.639811529,4.046983333,"C14H28N2O3","null","CC(C)CC(=O)NCCOCCNC(=O)CC(C)C","HTGSMNDYEZCULU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[896,4,"Sirius","[M + K]+",274.081316,274.08099,-1.189560794,4.62908325,"C9H13N7O","null","CCNC(=O)CNC1=NC(=NC2=C1NC=N2)N","MESFKXGZPSMRCW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[943,4,"Sirius","[M + H]+",276.1805489,276.181,1.633349144,1.392649967,"C13H25NO5","null","CC(C(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O","KALBFNCSAOSDPJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[953,4,"Sirius","[M + H]+",277.128179,277.13,6.570995562,14.80321655,"C12H20O7","null","CCC(=O)OCCOCCOC(=O)CC(=O)OCC","DCBZOCDDFQMNAP-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[985,4,"Sirius","[M + H]+",278.1095092,278.10999,1.728812403,17.0025004,"C8H15N5O6","5-[[amino(nitramido)methylidene]amino]-2-(methoxycarbonylamino)pentanoic acid","COC(=O)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)O","DUHKOKKTRPUGOL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1006,4,"Sirius","[M + H]+",279.3046272,279.30499,1.298881198,42.5108317,"C20H38","null","CCCCCCCCCCCCC=CCCCCC=C","JHFVHYBFBJFACX-UHFFFAOYSA-N","Olefins","Hydrocarbons","Unsaturated hydrocarbons",0,0,1]
[1024,4,"Sirius","[M + H]+",281.1019642,281.10199,0.091667797,22.63466593,"C14H16O6","null","CCC(=O)OCCOC(=O)C1=CC=C(C=C1)C(=O)OC","YBHKDDGJMXHQNY-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[1036,4,"Sirius","[M + H]+",282.0972132,282.09698,-0.826666064,6.96321665,"C13H15NO6","2-[(1-carboxy-2-phenylethyl)amino]butanedioic acid","C1=CC=C(C=C1)CC(C(=O)O)NC(CC(=O)O)C(=O)O","ZRZZITRXMDEZGW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1037,4,"Sirius","[M + H]+",282.1005843,282.10001,-2.03590209,0.552750017,"C10H19NO6S","null","COC(=N)CSC1C(C(C(C(O1)CO)O)O)CO","IFMISLLTVDPGBD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1067,4,"Sirius","[M + H]+",284.1142007,284.11301,-4.190783097,0.73521665,"C14H13N5O2","null","CN1C=NC2=C(N=CN=C21)NC(=O)C3=CC=C(C=C3)OC","KJKNRASIZOAYRT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1068,4,"Sirius","[M + H]+",284.1393528,284.14001,2.313000552,3.965116633,"C16H17N3O2","null","CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N","KNPFALXCJXCWLI-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[1091,4,"Sirius","[M + H]+",285.0968789,285.099,7.440040126,3.000066633,"C13H16O7","p-Cresol glucuronide","CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O","JPAUCQAJHLSMQW-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1103,4,"Sirius","[M + H]+",285.2172688,285.21799,2.528746521,9.0909668,"C15H28N2O3","null","CC(C)CC(C(=O)O)NC(=O)C(C)N1CCCCCC1","CTDMRTZEXLVMSJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1118,4,"Sirius","[M + K]+",287.0527609,287.05399,4.281940133,12.0674998,"C10H16O7","(2,3-diacetyloxy-4-hydroxybutyl) acetate","CC(=O)OCC(C(CO)OC(=O)C)OC(=O)C","AAPPKGJHRVTGSL-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1142,4,"Sirius","[M + H]+",287.2216854,287.22299,4.541976253,11.2618164,"C16H30O4","1,12-Diacetoxydodecane","CC(=O)OCCCCCCCCCCCCOC(=O)C","VSQSFRDZIRKBEF-UHFFFAOYSA-N","Fatty alcohol esters","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1155,1,"GNPS","[M + NH4]+",288.1441613,288.145,2.910701209,4.412991667,"C13H18O6","Phenylmethyl-glucopyranoside","OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@H]1OCC2=CC=CC=C2","GKHCBYYBLTXYEV-UJPOAAIJSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1184,4,"Sirius","[M + K]+",290.0802534,290.07901,-4.286473537,9.681317133,"C14H13N5","null","CC1=CC(=CC=C1)NC2=NC=NC3=NC(=NC=C32)C","FLNDIBSKUOWNEJ-UHFFFAOYSA-N","Aniline and substituted anilines","Benzenoids","Benzene and substituted derivatives",0,0,1]
[1199,4,"Sirius","[M + H]+",291.1051934,291.104,-4.09971694,6.7778834,"C14H12F2N4O","null","C1CC1NC2=NC=NC(=C2)C(=O)NC3=C(C=C(C=C3)F)F","FKIKCXVSFPEWOM-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[1207,4,"Sirius","[M + H]+",291.1802146,291.17999,-0.771179366,14.12666627,"C14H26O6","null","COC(=O)CCCCCCCCC(=O)OCC(CO)O","RMIKJMWWMSHASM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1208,4,"Sirius","[M + H]+",291.1802146,291.181,2.697456222,11.05076702,"C14H26O6","null","CC(COCCOCC1CO1)OCC(C)OCC2CO2","DPBXICGNIUSGPA-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Epoxides",0,0,1]
[1210,4,"Sirius","[M + Na]+",291.1930628,291.19501,6.687078876,26.928833,"C16H28O3","null","CCCCCCCCCCC(C#CC(=O)OCC)O","HTCJJVSEFALXSK-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1214,4,"Sirius","[M + H]+",291.1966136,291.19601,-2.072706971,20.83983358,"C15H27FO4","null","CC(CCCCCCCCCCC(C(=O)O)C(=O)O)F","SBXJMURLJFKXFR-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1243,4,"Sirius","[M + Na]+",293.0968709,293.099,7.264002948,6.638583367,"C9H14N6O4","8-Amino-2''-nordeoxyguanosine","C(C(CO)OCN1C2=C(C(=O)NC(=N2)N)N=C1N)O","SYAUXCCCMBAREC-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[1247,4,"Sirius","[M + H]+",293.0988105,293.10101,7.504238897,2.156800083,"C11H20N2O3S2","null","C1CC(S(=O)(=O)C1)CNC(=O)NC2CCSCC2","PRWCZBLTEBYCBW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1250,4,"Sirius","[M + K]+",293.1149672,293.11301,-6.677233467,10.9796997,"C14H22O4","null","C(CCCCC(=O)O)CCCC=CC=CC(=O)O","QWURLWZAOBRLES-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1272,4,"Sirius","[M + H]+",293.2111208,293.211,-0.411839938,28.47416585,"C18H28O3","null","C(CCCC#CC#CCCCCCCO)CCCC(=O)O","SRYFOFFHNQIQRT-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1324,1,"GNPS","[M + H]+",295.1023582,295.102,-1.213668494,5.7492,"C11H18O9","(4R,5S or 4S,5R)-4-hydroxy-5-((?-D-glucopyranosyloxy)methyl)dihydrofuran-2(3H)-one","OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@H]2[C@H](O)CC(O2)=O)O1","ICIVTMMHIDPPLT-KYGWDMNQSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1333,1,"GNPS","[M + H]+",295.1652332,295.165,-0.790012366,2.915311112,"C15H22N2O4"," Tyr-Leu ","CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N","AUEJLPRZGVVDNU-STQMWFEESA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1339,4,"Sirius","[M + H]+",295.1903853,295.19101,2.116216209,21.3293335,"C17H26O4","gingerol","CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O","NLDDIKRKFXEWBK-UHFFFAOYSA-N","Methoxyphenols","Benzenoids","Phenols",0,0,1]
[1360,4,"Sirius","[M + H]+",296.1205092,296.12299,8.377735211,1.50396665,"C14H15F2N3O2","null","CCOC(=O)C1=C(N(N=C1)C)CNC2=C(C=C(C=C2)F)F","HFYFXYGTYNBQKQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1380,4,"Sirius","[M + H]+",297.0816227,297.08301,4.66969821,8.76589965,"C10H16O10","(S)-Morelid","C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)O)O)O)O","OCIAPZWBJQRATB-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1396,4,"Sirius","[M + H]+",298.1285133,298.129,1.632420865,1.4889,"C14H19NO6","null","CC1C(C(C(C(O1)OC2=CC=C(C=C2)NC(=O)C)O)O)O","AVFFUFBXSUOQOQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1412,1,"GNPS","[M + H - H2O]+",299.2000078,299.201,3.316312446,25.49138888,"C20H28O3","NCGC00385373-01_C20H28O3_1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-9-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-, (1S,9R)-","CC(C)C1=CC2=C(C=C1)[C@@]3(C)CCC[C@@](C)(C3C[C@H]2O)C(O)=O","GPFVBJYXFRIOFB-FQVATPOOSA-N","Diterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[1429,1,"GNPS","[M + H]+",301.0342786,301.034,-0.925463569,9.129678572,"C15H8O7","Isodemethylwedelolactone","O=C1OC=2C(O)=CC(O)=CC2C=3OC=4C=C(O)C(O)=CC4C13","OBEHELRBTWMPHI-UHFFFAOYSA-N","Coumestans","Phenylpropanoids and polyketides","Isoflavonoids",0,0,1]
[1431,4,"Sirius","[M + H]+",301.0917935,301.09299,3.97394838,0.312633317,"C13H16O8","4-Hydroxybenzoate-O-glucoside","C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O","XSSDYIMYZONMBL-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1455,4,"Sirius","[M + Na]+",301.2210088,301.22101,0.003917389,17.8888326,"C12H30N4O3","null","C(CN)COCCOCCOCCC(C(CN)N)N","FVARWMJHIAKPDO-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1465,4,"Sirius","[M + H]+",302.1234279,302.12399,1.860335553,4.6072998,"C13H19NO7","null","C1=CC(=C(C=C1CO)N)OC2C(C(C(C(O2)CO)O)O)O","CKQLAHRYCGBQNG-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1514,4,"Sirius","[M + H]+",303.1074435,303.108,1.835860486,1.002966683,"C13H18O8","null","COC1=CC(=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O","SJBWDSQCMPAGHA-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1516,4,"Sirius","[M + H]+",303.1226997,303.12299,0.957776248,11.25420023,"C17H18O5","1-Propanone, 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-","COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2)O)O)OC","BBTRLISIOKIATA-UHFFFAOYSA-N","Chalcones and dihydrochalcones","Phenylpropanoids and polyketides","Linear 1,3-diarylpropanoids",0,0,1]
[1518,4,"Sirius","[M + Na]+",303.1414211,303.14001,-4.654971147,6.732233167,"C12H24O7","null","CCCCCC(O)OC1C(C(C(C(O1)CO)O)O)O","IIBSVJDEDYXCIK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1523,4,"Sirius","[M + H]+",303.1802146,303.17899,-4.039039776,15.37723287,"C15H26O6","null","C(CCCC(=O)O)CCC(CCCCCC(=O)O)C(=O)O","GNUVHJFCBRZLHQ-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1535,4,"Sirius","[M + K]+",304.0615517,304.06201,1.507232028,1.303583267,"C10H19NO5S","null","CCCOCCS(=O)CC(C(=O)O)NC(=O)C","HNUAGODIMIBBSS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1540,4,"Sirius","[M + H]+",304.1179486,304.11899,3.424172887,13.87128297,"C16H17NO5","null","CC1=CC=CC=C1OCCCNC(=O)C2=CC=C(O2)C(=O)O","BVAHYOZRHNQRAY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1541,4,"Sirius","[M + H]+",304.1186344,304.11801,-2.053163507,12.29376628,"C9H17N7O3S","null","COC1=NC(=NC(=N1)N2CCN(CC2)S(=O)(=O)C)NN","MPWQOJOQGWPZAI-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",0,0,1]
[1581,4,"Sirius","[M + H]+",306.1335987,306.134,1.310837738,7.875783283,"C16H19NO5","null","C1CN(C(CC1=O)CC2=CC=CC=C2)C(CC(=O)O)C(=O)O","KNGFYCXKZCIPMU-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1589,4,"Sirius","[M + H]+",307.0812288,307.08099,-0.777605934,1.727183283,"C15H14O7","null","C1C(C(OC2=CC(=CC(=C21)O)O)C3=C(C=C(C=C3O)O)O)O","TXWGJGFERVVNIT-UHFFFAOYSA-N","Flavans","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[1619,4,"Sirius","[M + H]+",308.208101,308.207,-3.572404261,9.207216383,"C15H25N5O2","null","CC(C)CCNC1=C2C(=NC=N1)N(C=N2)CCC(CO)CO","DDRXXGFGPMVMMX-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[1623,4,"Sirius","[M + Na]+",309.0263441,309.02499,-4.381885103,2.607083383,"C8H16O7P2","null","COP(=O)(C(CCCC#C)(O)P(=O)(O)OC)O","PWTFHFNRIRJFBR-UHFFFAOYSA-N","Bisphosphonates","Organic acids and derivatives","Organic phosphonic acids and derivatives",0,0,1]
[1659,4,"Sirius","[M + H]+",310.1496427,310.14899,-2.104459537,16.9424998,"C12H23NO8","null","CC1C(C(C(C(O1)OC2C(C(OC(C2O)O)C)O)O)O)N","XUZMDIPCCRIJMX-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1674,4,"Sirius","[M + H]+",311.1156961,311.116,0.976651795,12.01900025,"C15H19ClN2O3","null","CCOC(=O)N1CCN(CC1)C(=O)CC2=CC=CC=C2Cl","BVBXYFSKQXFRKV-UHFFFAOYSA-N","Phenylacetamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[1675,4,"Sirius","[M + H]+",311.1300708,311.13,-0.227557612,9.95823365,"C13H20F2O6","null","CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)COC(F)F)C","WSYQULLPMHYJOF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1677,4,"Sirius","[M + H]+",311.1300708,311.13,-0.227557613,7.446366883,"C13H20F2O6","null","CCOC(=O)CC(C(C(=O)OCC)C(=O)OCC)C(F)F","CUOGOMUJYFLSOO-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1710,4,"Sirius","[M + K]+",312.0336227,312.03299,-2.027695854,10.66741638,"C8H19NO5S2","null","CCCCCS(=O)(=O)C(CCN)S(=O)(=O)O","VUJKKESZQHLJNR-UHFFFAOYSA-N","Organosulfonic acids and derivatives","Organic acids and derivatives","Organic sulfonic acids and derivatives",0,0,1]
[1716,4,"Sirius","[M + H]+",312.0900196,312.091,3.141250469,16.21001688,"C14H17NO5S","null","C1CC1C(=O)C2=CC=C(C=C2)S(=O)(=O)NCCCC(=O)O","SJXHOJWKFFLBOQ-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1719,4,"Sirius","[M + H]+",312.1441634,312.14499,2.648153988,0.405699983,"C15H21NO6","Oprea1_496887","CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)O","SKOZFDIGKDPQBO-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1720,4,"Sirius","[M + H]+",312.1652928,312.16501,-0.905802992,1.253349933,"C12H25NO8","2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","C(COCCOCCOC1C(C(C(C(O1)CO)O)O)O)N","DRRJZKOKUMEZCF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1731,4,"Sirius","[M + H]+",312.3260909,312.32599,-0.323162347,41.82216797,"C20H41NO","Hexadecanamide, N-butyl-","CCCCCCCCCCCCCCCC(=O)NCCCC","GISPPWDLKMGGSY-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[1741,4,"Sirius","[M + H]+",313.1295164,313.129,-1.649071149,15.47618307,"C16H16N4O3","null","C1=CC(=CC(=C1)NCC(=O)NC2=CC=CC(=C2)C(=O)N)C(=O)N","QOMOPBQPAVKFBL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1742,1,"GNPS","[M + H]+",313.1546685,313.154,-2.134732432,8.657929167,"C18H20N2O3"," Phe-Phe ","C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)N","GKZIWHRNKRBEOH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1759,1,"GNPS","[M + H]+",314.091751,314.093,3.976656595,2.168925,"C11H15N5O4S","5'-Deoxy-5'-(methylsulfinyl)adenosine","CS(=O)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O","WXOJULRVRHWMGT-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides",0,0,1]
[1760,4,"Sirius","[M + H]+",314.1234279,314.12399,1.789267989,3.8940834,"C14H19NO7","null","C1=CC=C(C=C1)C(C(=O)N)OC2C(C(C(C(O2)CO)O)O)O","SKIWWRXWLIRPOP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1773,4,"Sirius","[M + H]+",315.1226997,315.12399,4.094654933,27.21100057,"C18H18O5","null","CCOC1=C(C=CC(=C1)C(=O)C2=CC3=C(C=C2)OCCO3)OC","XCQJXCLPCGFAQJ-UHFFFAOYSA-N","Benzophenones","Benzenoids","Benzene and substituted derivatives",0,0,1]
[1790,4,"Sirius","[M + H]+",316.1404154,316.13901,-4.445525403,5.469249983,"C15H17N5O3","8-(4-methoxyanilino)-1,3,7-trimethylpurine-2,6-dione","CN1C2=C(N=C1NC3=CC=C(C=C3)OC)N(C(=O)N(C2=O)C)C","NINIJPOJDUXEAU-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[1801,4,"Sirius","[M + H]+",316.2230824,316.22299,-0.292224168,2.587916567,"C15H29N3O4","L-Leucine, N-(N-L-leucyl-L-alanyl)-","CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)N","LSPYFSHXDAYVDI-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1808,4,"Sirius","[M + H]+",316.3210056,316.32199,3.112170608,25.22449952,"C19H41NO2","bis(2-hydroxyethyl)-methyl-tetradecylazanium","CCCCCCCCCCCCCC[N+](C)(CCO)CCO","CMKROKGNOJSPRM-UHFFFAOYSA-N","Quaternary ammonium salts","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[1812,4,"Sirius","[M + H]+",316.9930251,316.992,-3.233848173,15.00233358,"C7H12N2O6S3","null","CS(=O)(=O)C1=C(NN(C=C1)S(=O)(=O)C)S(=O)(=O)C","GFYWSWDNNIYIPI-UHFFFAOYSA-N","Pyridazines and derivatives","Organoheterocyclic compounds","Diazines",0,0,1]
[1813,4,"Sirius","[M + H]+",317.0294106,317.03101,5.044894504,8.389049783,"C8H16N2O5S3","null","CNC1CC=C(SCS(=O)(=O)C(C1)O)S(=O)(=O)N","XLSGCPNSPLCQBF-UHFFFAOYSA-N","Organosulfonic acids and derivatives","Organic acids and derivatives","Organic sulfonic acids and derivatives",0,0,1]
[1837,1,"GNPS","[M + H]+",317.1230936,317.122,-3.448515082,1.124925,"C14H20O8","NCGC00386029-01_C14H20O8_2-Hydroxy-4-(2-hydroxyethyl)phenyl beta-D-glucopyranoside","OCCC1=CC(=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)O","JVOQYXVFJHETKK-RKQHYHRCSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1838,4,"Sirius","[M + H]+",317.1230936,317.12399,2.826654647,22.65450033,"C14H20O8","(2,4,5-triacetyloxycyclohexyl) acetate","CC(=O)OC1CC(C(CC1OC(=O)C)OC(=O)C)OC(=O)C","MCRKABDCFOWPHD-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1875,4,"Sirius","[M + H]+",318.1547281,318.155,0.854690324,1.043449967,"C14H23NO7","null","C1C(C=CC(=CCN)C1OC2C(C(C(C(O2)CO)O)O)O)O","XMLQEJGSKUOKGP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[1878,4,"Sirius","[M + H]+",318.1812176,318.18301,5.633248614,7.8984665,"C17H23N3O3","tryptophylleucine","CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N","LYMVXFSTACVOLP-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1879,4,"Sirius","[M + H]+",318.1823605,318.185,8.295589044,10.93863322,"C14H24FN3O4","null","C1CCC(CC1)NC(=O)NCCCC(=O)NC(CF)C(=O)O","FEBIIGLJUKKXMF-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[1892,4,"Sirius","[M + H]+",319.1387437,319.13901,0.834545423,8.719199633,"C14H22O8","null","CC(=O)OCC1C2C(C(C(O1)OC)OC(=O)C)OC(O2)(C)C","YBBXOTRLSAKQLF-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Dioxolopyrans",0,0,1]
[1893,4,"Sirius","[M + Na]+",319.1376731,319.13901,4.189020954,3.60726675,"C13H20N4O4","null","CC1=CC(=CN=C1NCC(CN2CCOCC2)O)[N+](=O)[O-]","PXWXCDGTKMPDIO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1895,4,"Sirius","[M + H]+",319.149977,319.151,3.205241406,4.652483117,"C13H22N2O7","null","CCOC(=O)C(C(=O)OC(C)(C)C)NC(=O)C(CC(=O)O)N","RZUAOIZEKIUNEI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1921,4,"Sirius","[M + H]+",321.0968789,321.09698,0.315007634,6.966550183,"C16H16O7","3,5-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexene-1-carboxylic Acid","C1C(C(C(C=C1C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O","HLTJQPFRKIIQGY-UHFFFAOYSA-N","Hydroxycinnamic acids and derivatives","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",0,0,1]
[1928,4,"Sirius","[M + H]+",321.1444977,321.14401,-1.518757893,7.662083433,"C16H20N2O5","null","C=CCCC(C(=O)O)NC(=O)CNC(=O)COC1=CC=CC=C1","ZHHDZNLVFDBQOO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1942,4,"Sirius","[M + Na]+",321.2400129,321.23999,-0.071435689,39.19283447,"C18H34O3","null","CCCCCCCCCCC(=O)CCCCCC(=O)OC","AVKURIACFBRGOP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[1994,4,"Sirius","[M + H]+",324.1441634,324.14499,2.550118081,8.035599767,"C16H21NO6","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(1H-indol-2-yl)ethoxy]oxane-3,4,5-triol","C1=CC=C2C(=C1)C=C(N2)CCOC3C(C(C(C(O3)CO)O)O)O","VMRZBEORWRXMAT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2010,4,"Sirius","[M + H]+",324.2016783,324.203,4.076865421,1.72885005,"C14H29NO7","null","CCCCCNCC(COC1C(C(C(C(O1)CO)O)O)O)O","DOEDBSQDTDISJI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2011,4,"Sirius","[M + H]+",324.2016783,324.203,4.076865421,9.209533683,"C14H29NO7","null","C1COC(C(C1O)O)COCCOCCOCCOCCN","YGXBMKYDKNJXJL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2048,4,"Sirius","[M + H]+",325.0917935,325.09299,3.680571519,1.74928335,"C15H16O8","null","CC1=C(C(=CC(=C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","POGQUVDFEZMPRL-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2075,4,"Sirius","[M + H]+",326.1234279,326.12399,1.723430405,6.6192332,"C15H19NO7","null","CC1C(C(C(C(O1)OC(=O)C2=CC(=CC=C2)NC(=O)C)O)O)O","GTMJDFRVINHHTA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2102,1,"GNPS","[M + H]+",327.1074435,327.108,1.701162919,2.952233333,"C15H18O8","trans-p-coumaric acid-4-O-glucopyranoside","O[C@@H]1[C@@H]([C@H](O)[C@@H](CO)O[C@H]1OC2=CC=C(/C=C/C(O)=O)C=C2)O","LJFYQZQUAULRDF-JIXYORGXSA-N","Unassigned","Lipids and lipid-like molecules","Saccharolipids",0,0,1]
[2113,4,"Sirius","[M + H]+",328.0849343,328.08499,0.16988281,15.0031667,"C14H17NO6S","null","COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)O","PXSZFUUDIDGQDG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2117,4,"Sirius","[M + H]+",328.139078,328.14001,2.840214456,12.87073365,"C15H21NO7","null","CC(=O)NC1C(C(C(OC1OCC2=CC(=CC=C2)O)CO)O)O","MKHNSQGMCLUMNY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2118,4,"Sirius","[M + H]+",328.1602074,328.16101,2.445811585,17.05233358,"C12H25NO9","6-[[bis(1,3-dihydroxypropan-2-yl)amino]methyl]oxane-2,3,4,5-tetrol","C(C1C(C(C(C(O1)O)O)O)O)N(C(CO)CO)C(CO)CO","BSTHGRDYMMUXDM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2145,4,"Sirius","[M + H]+",329.1172204,329.117,-0.669585588,11.31631673,"C22H16O3","null","C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)O","VXKYJXKJOKLLJA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2149,4,"Sirius","[M + H]+",329.1594791,329.15799,-4.523991655,9.169083667,"C16H24O7","(1R,2R,3S,5S)-2-[(2Z)-4-Carboxy-2-butenyl]-3,5-dihydroxy-|A-oxocyclopentanehexanoic Acid","C1C(C(C(C1O)CC=CCC(=O)O)CCC(=O)CCC(=O)O)O","XSGSZQDCVYMZGQ-UHFFFAOYSA-N","Eicosanoids","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[2168,4,"Sirius","[M + K]+",330.085064,330.08499,-0.224257395,10.61611633,"C14H17N3O4","null","CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C)[N+](=O)[O-]","NBEXNIGKYHPVSD-UHFFFAOYSA-N","Toluenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[2173,4,"Sirius","[M + H]+",330.1547281,330.155,0.823625267,8.682283533,"C15H23NO7","null","CC1(OC2C(OC3C(C2O1)OC(O3)(C)C)C4CC(C(=O)N4)O)C","YAQZJHSBOWODTO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2179,4,"Sirius","[M + H]+",330.2387325,330.23999,3.807921627,4.761133317,"C16H31N3O4","2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid","CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N","MOJFVLVTLZDQGW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2182,4,"Sirius","[M + H]+",331.1023582,331.103,1.938502521,0.870849983,"C14H18O9","null","CC1=CC(=CC(=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O","AQLSLUZPCXWYQZ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2213,4,"Sirius","[M + H]+",331.2842857,331.284,-0.862389973,0.145433333,"C19H38O4","null","CCCCC(CCCCC(CCCCCCCC(=O)OC)O)O","PWELBQPMULJEAR-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[2227,4,"Sirius","[M + H]+",332.1339926,332.134,0.022183817,1.13555005,"C14H21NO8","(2Z)-2-[(2S,3S,4S,6R)-6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4-trihydroxycyclohexylidene]acetonitrile","C1C(C(C(C(=CC#N)C1OC2CC(C(C(O2)CO)O)O)O)O)O","DURUPFAVVUWXPI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2236,1,"GNPS","[M + H]+",332.217997,332.218,0.008945933,3.7879,"C15H29N3O5"," Thr-Val-Leu ","CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)O)N","BKVICMPZWRNWOC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2245,4,"Sirius","[M + H]+",333.0975646,333.095,-7.699341029,12.80446675,"C10H16N6O5S","Ambcb5111077","CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)N2CCOCC2","WHPWKFMEWBDLCM-UHFFFAOYSA-N","1,3,5-triazines","Organoheterocyclic compounds","Triazines",0,0,1]
[2266,4,"Sirius","[M + H]+",333.1907792,333.19101,0.692587714,11.71428325,"C16H28O7","null","CC(CCCCC(=O)O)(CCCCC(=O)O)COCCC(=O)O","VJKRQERBTSSQAA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2268,4,"Sirius","[M + H]+",333.1907792,333.19199,3.633832854,3.5888499,"C16H28O7","null","CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)CO)O)O)O","KWOQENQYJLETML-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[2288,4,"Sirius","[M + H]+",334.1496427,334.14999,1.039365586,1.150400033,"C14H23NO8","null","C1=CC(=CCN)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O","HUJIDEAKQMIQLN-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2302,4,"Sirius","[M + Na]+",335.0737355,335.07599,6.728408084,5.265516667,"C14H16O8","null","C=CC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O","YZUQEQIKTSCPOI-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2322,4,"Sirius","[M + Na]+",335.1577399,335.16101,9.756898632,6.59571685,"C15H24N2O5","null","C1CN(CCOC1)C(=O)C2CCC(O2)C(=O)N3CCOCC3","HQBZERDPUYOIHR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2330,4,"Sirius","[M + H]+",335.1700438,335.17099,2.823060552,7.210783383,"C15H26O8","(5-acetyloxy-4,6-diethoxy-3-methoxyoxan-2-yl)methyl acetate","CCOC1C(C(OC(C1OC(=O)C)OCC)COC(=O)C)OC","WBMQTJQMEUXOBP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2340,4,"Sirius","[M + H]+",335.2329188,335.23401,3.254980007,33.14716593,"C19H30N2O3","null","C1=CC=C(C=C1)CNC(=O)NCCCCCCCCCCC(=O)O","WADQKJSINWQLMO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2341,4,"Sirius","[M + H]+",335.2580709,335.259,2.771147083,45.88283285,"C21H34O3","Glycidyl Linolenate","CCC=CCC=CCC=CCCCCCCCC(=O)OCC1CO1","SGFJJNBUMXQSMU-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[2344,4,"Sirius","[M + H]+",336.0866485,336.08701,1.075566711,3.81528345,"C19H13NO5","9-(4-methoxyphenyl)[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(6H)-one","COC1=CC=C(C=C1)C2=C3C(=NC4=CC5=C(C=C42)OCO5)COC3=O","HZEJRAIYKZEEOB-UHFFFAOYSA-N","Phenylquinolines","Organoheterocyclic compounds","Quinolines and derivatives",0,0,1]
[2354,1,"GNPS","[M + H]+",336.1666302,336.168,4.074891126,8.116005555,"C15H21N5O4","N6-isopentyl adenosine CollisionEnergy:102040","CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C","USVMJSALORZVDV-SDBHATRESA-N","Unassigned","Nucleosides, nucleotides, and analogues","Purine nucleosides",0,0,1]
[2368,4,"Sirius","[M + H]+",337.055408,337.05499,-1.240046913,4.654983517,"C15H12O9","null","C1=C(C2=CC(=C(C=C2OC1=O)OCC(=O)O)OCC(=O)O)CC=O","ORDZLDULVJOOLV-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[2372,1,"GNPS","[M + H - H2O]+",337.0912452,337.092,2.239281858,6.230347222,"C16H18O9"," Chlorogenic acid ","C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O","CWVRJTMFETXNAD-JUHZACGLSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2376,4,"Sirius","[M + K]+",337.1371592,337.138,2.494017287,7.47023315,"C11H26N2O7","2-[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol","C(C(CNC(CO)(CO)CO)O)NC(CO)(CO)CO","NXSOVGYODPFMLI-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[2382,4,"Sirius","[M + H]+",337.1757979,337.17499,-2.395990284,8.7450002,"C17H24N2O5","null","CCOC1=CC=C(C=C1)OCC(=O)NCCNC(=O)C2CCCO2","BJQMIBOQVICGAK-UHFFFAOYSA-N","Unassigned","Benzenoids","Phenol ethers",0,0,1]
[2394,4,"Sirius","[M + H]+",338.0481548,338.04599,-6.403957047,6.97071685,"C18H11NO4S","1,3-benzothiazol-2-ylmethyl 2-oxochromene-3-carboxylate","C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)OCC3=NC4=CC=CC=C4S3","QQMZGVMLKNOZHV-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[2399,4,"Sirius","[M + H]+",338.2173283,338.21799,1.956335912,12.98415018,"C15H31NO7","null","C1COCCOCCOCC(OCCOCCOCCO1)CN","GZDQHNDHFJRTHY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2412,4,"Sirius","[M + H]+",339.071058,339.07199,2.74859625,4.5614502,"C15H14O9","null","C1=CC2=C(C=CC(=O)O2)C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O","ZKUCPWSAMRXCKM-UHFFFAOYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[2416,4,"Sirius","[M + H]+",339.1074435,339.108,1.640963941,3.199316667,"C16H18O8","2-Coumaroylquinic acid","C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O","BMRSEYFENKXDIS-UHFFFAOYSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2417,4,"Sirius","[M + H]+",339.1074435,339.108,1.640963941,7.986616517,"C16H18O8","null","CC(=O)C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O","KTUFTLIOGUXPNJ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2424,4,"Sirius","[M + H]+",339.1649584,339.16599,3.041543169,17.0125,"C14H26O9","2-methyl-6-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyethyl]oxane-3,4,5-triol","CC1C(C(C(C(O1)CCOC2C(C(C(C(O2)C)O)O)O)O)O)O","ZABUEKYRQWSNMI-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2425,4,"Sirius","[M + H]+",339.1649584,339.16599,3.041543169,6.171083583,"C14H26O9","null","CC1C(OC(C(C1O)O)C)COC2C(C(C(C(O2)CO)O)O)O","CXALYPMEIIOTSK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2431,4,"Sirius","[M + Na]+",339.2505776,339.25,-1.702673545,26.17033285,"C18H36O4","null","CCCCCCCCCC(=O)OCCOCCOCCCC","ODSFRCUHFXBRHY-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[2432,4,"Sirius","[M + H]+",339.2893711,339.29001,1.883120579,53.69366862,"C21H38O3","Glycidol oleate","CCCCCCCCC=CCCCCCCCC(=O)OCC1CO1","VWYIWOYBERNXLX-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[2439,4,"Sirius","[M + H]+",340.099105,340.10199,8.482690736,20.8831665,"C16H15F2NO5","null","CCC1=C(C=C(O1)C(=O)NCCOC2=CC(=C(C=C2)F)F)C(=O)O","AWEJXWMXJAPAPT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2443,4,"Sirius","[M + Na]+",340.1366701,340.14001,9.819262368,4.711716717,"C14H23NO7","[4-acetamido-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-methoxyoxolan-3-yl] acetate","CC(=O)NC1C(C(OC1OC)C2COC(O2)(C)C)OC(=O)C","GIYCFPNAIMIMCV-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2452,4,"Sirius","[M + H]+",340.1965929,340.19699,1.167300157,3.3570666,"C14H29NO8","null","C(COCCOCCOCCOCCOCCOCC(=O)O)N","JMFLUGZQOTYAKZ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2470,4,"Sirius","[M + H]+",341.0867081,341.08801,3.816926898,1.730516683,"C15H16O9","null","C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O","KRKMNGLGYXJMBZ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2471,1,"GNPS","[M + H]+",341.0867081,341.087,0.855816844,2.867122222,"C15H16O9","ESCULIN","C1=CC(=O)OC2=C1C=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O","XHCADAYNFIFUHF-TVKJYDDYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[2484,4,"Sirius","[M + H]+",341.144223,341.14499,2.248404703,5.292416883,"C13H24O10","null","C(COCCOCCOC1C(C(C(C(O1)CO)O)O)O)C(=O)O","QQMAODWGHOWRBT-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2521,4,"Sirius","[M + H]+",342.2387325,342.23901,0.810918662,5.444966633,"C17H31N3O4","1-[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid","CCC(C)C(C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)N","UWLHDGMRWXHFFY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2558,4,"Sirius","[M + H]+",343.1751292,343.17599,2.50841558,4.788066617,"C17H26O7","null","CC1=CC(=C(C=C1OC)C(C)C)OC2C(C(C(C(O2)CO)O)O)O","GVNBWLUJJRGUPB-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[2562,4,"Sirius","[M + Na]+",343.1839546,343.186,5.959986713,1.512299983,"C14H28N2O6","null","C(CCCNC(=O)COCCO)CCNC(=O)COCCO","VDQNBGQZPKMUKS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2576,4,"Sirius","[M + H]+",344.1240966,344.121,-8.99870685,12.3152832,"C17H17N3O5","null","CC1=C(C=C(C=C1)NC(=O)CNC(=O)C2=CC=CC=C2OC)[N+](=O)[O-]","ISJQIAVLGRTHQL-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[2577,1,"GNPS","[M + NH4]+",344.1339905,344.135,2.933337208,3.828875,"C15H18O8","(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid","O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1","LJFYQZQUAULRDF-FDGSXQGBSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2591,4,"Sirius","[M + H]+",344.2543825,344.255,1.793623912,6.674633283,"C17H33N3O4","2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid","CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)O)N","UYODHPPSCXBNCS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2649,4,"Sirius","[M + H]+",346.1496427,346.151,3.921132685,11.99400025,"C15H23NO8","null","CC(=O)NC1C(CC(C(C1OC(=O)C)OC(=O)C)COC(=O)C)O","GNAYBJFAIAZOFU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2650,4,"Sirius","[M + H]+",346.1469573,346.14899,5.872245937,5.3142334,"C11H19N7O6","null","CN(C)C1N=C(N=C(N1N2CCOCC2)C([N+](=O)[O-])[N+](=O)[O-])OC","MPHYHXISGDCLDK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2662,4,"Sirius","[M + H]+",346.2336471,346.23499,3.878602795,5.889316817,"C16H31N3O5","2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid","CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)N","KBDIBHQICWDGDL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2686,4,"Sirius","[M + H]+",347.1273854,347.125,-6.871968311,9.021666467,"C12H16F2N6O4","null","C(CNC1=C(C(=C(C(=C1F)N=[N+]=[N-])F)NCCCO)[N+](=O)[O-])CO","VBANZFLZYRPBED-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[2706,4,"Sirius","[M + K]+",348.0486956,348.04999,3.71906346,1.141499967,"C7H15N7O5S","null","CN(CC(COC(CN=[N+]=[N-])CN=[N+]=[N-])O)S(=O)(=O)O","GZZIAUJSUQFKFW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2713,4,"Sirius","[M + H]+",348.1289073,348.129,0.266418483,0.814916667,"C14H21NO9","null","C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O","MRQYIJOEUFLPMV-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2729,4,"Sirius","[M + K]+",349.1380282,349.14001,5.676232867,6.343066917,"C13H30N2O2S2","null","C(CCSCCC(CO)N)CCSCCC(CO)N","UOERKJJMSBILOA-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[2730,4,"Sirius","[M + H]+",349.1493083,349.151,4.845044121,10.17526652,"C15H24O9","null","CC(C(C(C(COC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C","GUWBUGQARNDKBJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2731,4,"Sirius","[M + H]+",349.1634573,349.16501,4.446986255,7.257799783,"C18H19F3N4","null","C=C(C1=C(N=CC=C1)N)C2=C(C=CC(=N2)N3CCCCC3)C(F)(F)F","OACQGYVLXDSNLR-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[2746,4,"Sirius","[M + Na]+",350.162114,350.164,5.385933448,14.88723348,"C14H25N5O2S","null","CCCCCNC(=NC)NCCNS(=O)(=O)C1=CN=CC=C1","DGHJNMOEAJIARE-UHFFFAOYSA-N","Pyridinesulfonamides","Organoheterocyclic compounds","Pyridines and derivatives",0,0,1]
[2750,4,"Sirius","[M + H]+",350.2074323,350.20901,4.504898375,4.688333133,"C18H27N3O4","2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid","CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)N","VHVVPYOJIIQCKS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2753,1,"GNPS","[M + NH4]+",350.2173262,350.218,1.923841722,8.97332,"C16H28O7","(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol","CC(C)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(CO)CC1","WBDMFFSFFQSHFV-MUGRSDNVSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[2770,4,"Sirius","[M + H]+",351.2013439,351.202,1.868098701,3.5537,"C16H30O8","(2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol","CC1(CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(C)O)O","SBRBBUQGGHWOFB-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[2785,4,"Sirius","[M + H]+",352.0252265,352.02499,-0.671736401,2.19706675,"C12H14ClNO7S","null","CC(C(=O)O)NS(=O)(=O)C1=CC(=CC(=C1OC)C(=O)OC)Cl","ZKEJCGUZJZUOBM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2788,4,"Sirius","[M + Na]+",352.101622,352.104,6.753800013,5.86418355,"C15H15N5O4","(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-pyridin-1-ium-1-ylpurin-9-yl)oxolane-3,4-diol","C1=CC=[N+](C=C1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O","JPLQOVOZTUVBCL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2790,4,"Sirius","[M + H]+",352.1615448,352.16199,1.264270457,3.780650083,"C15H21N5O5","Ribosylzeatin","CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO","GOSWTRUMMSCNCW-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","Purine nucleosides",0,0,1]
[2801,4,"Sirius","[M + Na]+",352.25706,352.259,5.507368158,33.20583293,"C17H35N3O3","null","CCCCCCCCOCCCNC(=O)C(CCC)NC(=O)N","HOMMBGGCBIRDSZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2807,4,"Sirius","[M + H]+",353.0867081,353.08801,3.687205351,1.657283267,"C16H16O9","null","C1C(C(C2C(C1(C(=O)O)O)O2)O)OC(=O)C=CC3=CC(=C(C=C3)O)O","ZFIXUTYWVBHZDS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2812,4,"Sirius","[M + Na]+",353.1206857,353.12299,6.525590418,10.22403362,"C15H22O8","null","CC(=O)OCC1C(C(C(C(O1)CC=C)OC(=O)C)OC(=O)C)O","ZFSUZNPAKDNXGG-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2823,4,"Sirius","[M + H]+",353.1859686,353.186,0.088825718,15.52456665,"C21H24N2O3","null","C1CC(N(C1)CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O","XLELCYADFKQBOI-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2824,4,"Sirius","[M + H]+",353.1958646,353.19699,3.18627857,5.039633183,"C19H28O6","null","COC1C(C(OC(C1OC)OC)C(CC=C)O)OCC2=CC=CC=C2","QKFQLHAWUVGOHJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2827,4,"Sirius","[M + H]+",353.2122636,353.21301,2.113093173,5.686600233,"C20H29FO4","6.beta.-Hydroxyfluoxymesterone","CC12CCC(=O)C=C1C(CC3C2(C(CC4(C3CCC4(C)O)C)O)F)O","SAMKMXPGYNTUIZ-UHFFFAOYSA-N","Androstane steroids","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[2835,1,"GNPS","[M + H]+",353.2686356,353.269,1.031417985,30.27501852,"C21H36O4"," Monolinolenin (9c,12c,15c) ","CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)CO","ZCCLDKGWJIREQF-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[2837,4,"Sirius","[M + Na]+",354.004276,354.005,2.045146255,0.326783333,"C15H9NO6S","null","CC1=CC2=C(C=C1C(=O)O)C3=CC(=C(C=C3S2)[N+](=O)[O-])C(=O)O","QTJNCYBOFGTBAD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2839,4,"Sirius","[M + K]+",354.0421537,354.039,-8.907651417,0.985050017,"C14H13N5O2S","null","CN1C2=C(C(=O)NC=N2)N=C1SCC(=O)NC3=CC=CC=C3","GYHSLOWMPFQNDI-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[2848,4,"Sirius","[M + H]+",354.1758574,354.177,3.225946349,8.677232867,"C14H27NO9","null","CC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O)OC","OWZAELVYCDYPFN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2852,4,"Sirius","[M + H]+",354.212243,354.21301,2.165499229,9.6603831,"C15H31NO8","AmbotzPEG1300","C(COCCOCCOCCOCCOCCOCCN)C(=O)O","PVRGRRPCHFTMMD-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2868,4,"Sirius","[M + H]+",355.0701063,355.07001,-0.271276079,22.521167,"C11H16FN2O8P","null","CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OC)O)F","KFNXBUIEXVYSEW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2877,4,"Sirius","[M + Na]+",355.285045,355.284,-2.941286408,34.04549967,"C19H41ClN2","null","CCCCCCCCCCCC[N+](C)(C)CCC(C)(C)NCl","KSSXBZKEAXSQMH-UHFFFAOYSA-N","Quaternary ammonium salts","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[2882,4,"Sirius","[M + K]+",356.0214182,356.022,1.634134969,3.631483467,"C13H11N5O3S","6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]-2H-1,2,4-triazine-3,5-dione","CC1=C(C(=O)N(N1)C2=CC=CC=C2)SC3=NNC(=O)NC3=O","JDNYCMRXLPTTAM-UHFFFAOYSA-N","Pyrazoles","Organoheterocyclic compounds","Azoles",0,0,1]
[2884,4,"Sirius","[M + K]+",356.1330768,356.134,2.592181594,3.3033666,"C12H23N5O5","null","C(CCN)CC(C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)N","OLVIPTLKNSAYRJ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2901,4,"Sirius","[M + H]+",357.1755231,357.17599,1.307209928,16.98399963,"C14H28O10","null","CCC(C(C(C(C(CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O","KFYKZWHPWXHPSN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[2920,4,"Sirius","[M + H]+",358.2700326,358.271,2.700190638,8.180133567,"C18H35N3O4","2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid","CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O)N","TWPSALMCEHCIOY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2930,4,"Sirius","[M + H]+",359.1125289,359.10999,-7.070023309,10.44036662,"C19H18O7","null","COC1=C(C(=C2C(=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5)OC)OC","WKTSZGRTOFXXAS-UHFFFAOYSA-N","Furanoisoflavonoids","Phenylpropanoids and polyketides","Isoflavonoids",0,0,1]
[2936,4,"Sirius","[M + H]+",359.1489144,359.14801,-2.518248674,10.47531637,"C20H22O6","Matairesinol","COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O","MATGKVZWFZHCLI-UHFFFAOYSA-N","Tetrahydrofuran lignans","Lignans, neolignans and related compounds","Furanoid lignans",0,0,1]
[2938,4,"Sirius","[M + H]+",359.1700438,359.16901,-2.878288413,5.104400133,"C17H26O8","null","CC(C)(CCC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O)O","NVVCRYYAVJOOKS-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2946,4,"Sirius","[M + H]+",359.2428148,359.241,-5.051784178,25.34166667,"C19H34O6","null","C(CCCCC(=O)O)CCCC(CCCCCCCC(=O)O)C(=O)O","YQKIOGRCOOMXIZ-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2957,4,"Sirius","[M + H]+",360.1989929,360.202,8.348371192,10.47801717,"C13H25N7O5","2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid","CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N","XEXJJJRVTFGWIC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[2975,1,"GNPS","[M + Na]+",361.0893855,361.09,1.701692099,4.034027778,"C16H18O8","NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-","O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\\\C=C\\\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O","BMRSEYFENKXDIS-QHAYPTCMSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[2979,4,"Sirius","[M + H]+",361.1493083,361.14801,-3.595057882,6.152616883,"C16H24O9","null","CC1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O","KWDQIYRVZLEVMG-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[2986,4,"Sirius","[M + H]+",361.179169,361.17999,2.273115961,12.91394958,"C16H28N2O5S","null","CC1(CCS(=O)(=O)C1)NC(=O)C2CCN(CC2)C(=O)OC(C)(C)C","QNHMDINHDSHUCO-UHFFFAOYSA-N","Piperidinecarboxylic acids and derivatives","Organoheterocyclic compounds","Piperidines",0,0,1]
[3005,4,"Sirius","[M + H]+",362.0659131,362.06601,0.26770809,8.3611501,"C20H11NO6","Ambcb5405897","C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O)C(=O)O","OGCKXYFATMHUQP-UHFFFAOYSA-N","Naphthalenecarboxylic acids and derivatives","Benzenoids","Naphthalenes",0,0,1]
[3007,4,"Sirius","[M + K]+",362.1032126,362.104,2.17444712,6.829733283,"C16H22ClN3O2","N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-cyanoacetamide","CCN(CC)CCOC1=C(C=C(C=C1)Cl)CNC(=O)CC#N","XQJJFAVOOJEYPZ-UHFFFAOYSA-N","Unassigned","Benzenoids","Phenol ethers",0,0,1]
[3016,4,"Sirius","[M + Na]+",362.1794039,362.181,4.406868389,1.24005,"C15H33NO3S2","1-(2-sulfosulfanylethylamino)tridecane","CCCCCCCCCCCCCNCCSS(=O)(=O)O","MDCFFJPIOHVMNO-UHFFFAOYSA-N","S-alkyl thiosulfates","Organic acids and derivatives","Organic thiosulfuric acids and derivatives",0,0,1]
[3019,4,"Sirius","[M + H]+",362.2074323,362.20801,1.594818403,5.460116583,"C19H27N3O4","1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid","CC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)N","VIIRRNQMMIHYHQ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3027,4,"Sirius","[M + K]+",363.074165,363.07501,2.327364805,6.8112498,"C18H16N2O4","diethyl 3,3''-benzene-1,4-diylbis(2-cyanoprop-2-enoate)","CCOC(=O)C(=CC1=CC=C(C=C1)C=C(C#N)C(=O)OCC)C#N","TUUWXQUTXGOUAI-UHFFFAOYSA-N","Cinnamic acid esters","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",0,0,1]
[3036,4,"Sirius","[M + H]+",363.1658274,363.164,-5.031996563,1.3004167,"C17H30O4S2","2,11-Diacetylthioundecyl acetate","CC(=O)OCC(CCCCCCCCCSC(=O)C)SC(=O)C","QHOJCBQRLBLXPW-UHFFFAOYSA-N","Thioesters","Organic acids and derivatives","Thiocarboxylic acids and derivatives",0,0,1]
[3039,1,"GNPS","[M + H]+",363.1802146,363.181,2.162690229,9.667588888,"C20H26O6","PR304006 Secoisolariciresinol","COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1","PUETUDUXMCLALY-HOTGVXAUSA-N","Dibenzylbutanediol lignans","Lignans, neolignans and related compounds","Dibenzylbutane lignans",0,0,1]
[3057,4,"Sirius","[M + K]+",364.0186413,364.017,-4.508965241,15.00399983,"C13H15N3O3S2","N-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]acetamide","CC1=C(SC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C","OSFZQQZMGVJRMP-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[3078,4,"Sirius","[M + H]+",364.2230824,364.224,2.5193068,7.053916417,"C19H29N3O4","L-Phenylalanine, L-valyl-L-valyl-","CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N","XNLUVJPMPAZHCY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3084,4,"Sirius","[M + H]+",365.0049676,365.00299,-5.418048767,11.31881713,"C12H7F3N2O6S","(2-nitropyridin-3-yl) 2-(trifluoromethoxy)benzenesulfonate","C1=CC=C(C(=C1)OC(F)(F)F)S(=O)(=O)OC2=C(N=CC=C2)[N+](=O)[O-]","YRIAOWZQEXAHJG-UHFFFAOYSA-N","Benzenesulfonic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[3085,4,"Sirius","[M + K]+",365.0534295,365.05399,1.53525784,0.3692,"C17H14N2O5","Oprea1_046460","CC1=CC2=C(C=C1)NC(=O)C2(CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O","HGXPUTOWULFMLV-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3088,4,"Sirius","[M + K]+",365.0534295,365.05701,9.807925617,4.480449933,"C17H14N2O5","methyl 3-{[3-(3-nitrophenyl)acryloyl]amino}benzoate","COC(=O)C1=CC(=CC=C1)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]","OYJYVCBAXAEMCJ-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[3089,4,"Sirius","[M + K]+",365.07793,365.07501,-7.998476806,6.793683367,"C11H22N2O7S","null","COCC(CNC(=O)NC(CCS(=O)(=O)C)C(=O)O)OC","DMYSUCBOIZOSRF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3094,4,"Sirius","[M + K]+",365.1360966,365.13599,-0.291814565,8.109783433,"C17H26O6","11alpha,13-dihydrochamissonolide","CC1CC2C(C(C(=O)O2)C)C(C3(C1C(CC3O)OC(=O)C)C)O","XGBNRGGLKHPFCW-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[3096,4,"Sirius","[M + K]+",365.1585633,365.15701,-4.253819473,5.108583583,"C15H26N4O4","Epitope ID:156485","C1=C[N+](=CN1CCCCC(C(=O)O)N)CCCCC(C(=O)O)N","MOISNZWLLXDVFT-UHFFFAOYSA-O","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3099,4,"Sirius","[M + H]+",365.1806085,365.181,1.072136831,4.157616683,"C16H28O9","Adenosmoside","CC1C(CC2C1C(OCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)O","JHQZCCAMCKDOSW-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[3112,4,"Sirius","[M + H]+",366.11968,366.11801,-4.561261545,4.852100117,"C18H15N5O4","N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-nitrobenzamide","C1=CC=C2C(=C1)C(=CN2CC(=O)N)C=NNC(=O)C3=CC=C(C=C3)[N+](=O)[O-]","LOFFHQSJQQMBQY-UHFFFAOYSA-N","N-alkylindoles","Organoheterocyclic compounds","Indoles and derivatives",0,0,1]
[3116,4,"Sirius","[M + H]+",366.1758574,366.17599,0.362000796,10.10631713,"C15H27NO9","Tri(carboxyethyloxyethyl)amine","C(COCCN(CCOCCC(=O)O)CCOCCC(=O)O)C(=O)O","QNHMUDRSUKYNFE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3120,4,"Sirius","[M + H]+",366.2063697,366.20499,-3.767627525,5.868350217,"C23H27NO3","Benzoic acid, 4-(nonyloxy)-, 4-cyanophenyl ester","CCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N","GXJCEHKYHRXKDC-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",0,0,1]
[3122,4,"Sirius","[M + H]+",366.212243,366.21301,2.0945405519999998,5.000633233,"C16H31NO8","null","CCC1C(C(C(C(O1)OCC(C(C(CC)O)O)NC(=O)CC)O)O)O","CHGJOENPKWMQOU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3127,4,"Sirius","[M + Na]+",366.2475579,366.24799,1.179758011,12.98748372,"C16H33N5O3","null","CCNC(=NCCN1CCOCC1)NCCNC(=O)OC(C)(C)C","BJVYIPDTAXZWKV-UHFFFAOYSA-N","Morpholines","Organoheterocyclic compounds","Oxazinanes",0,0,1]
[3139,4,"Sirius","[M + H]+",367.1288477,367.129,0.414905932,3.80038325,"C20H18N2O5","[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 4-cyanobenzoate","CCCOC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC=C(C=C2)C#N","VAYUXVUYGCWGGO-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[3143,4,"Sirius","[M + H]+",367.1387437,367.14099,6.118456019,17.03283285,"C18H22O8","null","CC(COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)OC(=O)C)OC(=O)C","VZZZXFPIEBUDMH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3148,4,"Sirius","[M + Na]+",367.1839546,367.18701,8.321056891,13.82588298,"C16H28N2O6","null","CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC=C)C(=O)OC","PTOGKRUDOYGCFD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3167,4,"Sirius","[M + K]+",367.2609031,367.26099,0.236507558,38.11899822,"C20H40O3","null","CCCCCCCCCC(CCCCCCCCCC(=O)O)O","VVZQUDLVSVTHGK-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[3176,4,"Sirius","[M + K]+",368.0230716,368.02399,2.495429714,1.155416617,"C12H16N3O4PS","3-(diethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one","CCOP(=O)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1","ZADDJRKYRQDYKM-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Benzo-1,2,3-triazines",0,0,1]
[3189,4,"Sirius","[M + H]+",368.227893,368.229,3.006237966,4.165950017,"C16H33NO8","null","CNC(=O)COCCOCCOCCOCCOCCOCCOC","YBIGOVCYNDGIQC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3200,4,"Sirius","[M + H]+",369.0816227,369.082,1.022233542,1.733849967,"C16H16O10","null","CC1=CC(=O)OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O","BCSIMNYDWFHXIJ-UHFFFAOYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[3201,4,"Sirius","[M + H]+",369.0816227,369.08301,3.758742512,5.847283433,"C16H16O10","null","COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O","GTVXTKLYOAGQMN-UHFFFAOYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[3203,1,"GNPS","[M + H]+",369.1180082,369.119,2.686884176,5.620180555,"C17H20O9","NCGC00168971-02_C17H20O9_(1R,3R,4S,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid","COC1=C(O)C=CC(=C1)\\\\C=C\\\\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O","RAGZUCNPTLULOL-KQJPBSFVSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3211,4,"Sirius","[M + H]+",369.1907792,369.19101,0.62505314,5.058000183,"C19H28O7","null","CC1(CC(=O)C=C2C1CCC(=C2)COC3C(C(C(C(O3)CO)O)O)O)C","VAXHELKDGGSASL-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3244,4,"Sirius","[M + H]+",370.0339613,370.034,0.104552555,2.133350117,"C13H11N3O8S","null","COC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)O)O)S(=O)(=O)O)[N+](=O)[O-]","VALDRQOELYHMRB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3245,4,"Sirius","[M + K]+",370.0357309,370.035,-1.975175321,1.187549967,"C13H17NO7S","null","CC1=C(C=CC(=C1)N(CC(=O)OC)C(C)C(=O)O)S(=O)(=O)O","HPXLOSCNGRSLEI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3250,4,"Sirius","[M + H]+",370.1509801,370.151,0.053794262,3.71091665,"C18H19N5O4","N^6-Anisoyladenosine","COC1=CC=C(C=C1)C(=O)NC2=C3C(=NC=N2)N(C=N3)C4CCC(O4)CO","PLTAYJFDENSHFB-UHFFFAOYSA-N","Purine 2',3'-dideoxyribonucleosides","Nucleosides, nucleotides, and analogues","Purine nucleosides",0,0,1]
[3255,4,"Sirius","[M + H]+",370.1873656,370.186,-3.688945557,7.904299933,"C19H23N5O3","7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione","CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=CC=CC=C4","ANSJTDUMTDUZBT-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[3266,4,"Sirius","[M + H]+",370.2464586,370.245,-3.939607557,5.384700017,"C20H30F3N3","null","C1CN(CCC1NCC2CCN(C2)CC(F)(F)F)CCC3=CC=CC=C3","DRBSXHLMMRVLKY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3288,4,"Sirius","[M + H]+",371.262837,371.26401,3.159595243,14.95218302,"C16H33F3N4O2","null","CNCC1C(CCC(N1C)C(F)(F)F)COCC(CNC)C(NC)O","TTZGKWDJJKELBS-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Piperidines",0,0,1]
[3337,4,"Sirius","[M + H]+",375.0700261,375.069,-2.735683301,0.119366667,"C12H15N4O8P","5''-Inosinic acid, 2-ethenyl-","C=CC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O","GJSWNSHGOOIJLU-UHFFFAOYSA-N","Purine ribonucleotides","Nucleosides, nucleotides, and analogues","Purine nucleotides",0,0,1]
[3344,4,"Sirius","[M + H]+",375.2489628,375.25,2.764002665,5.958449817,"C18H34N2O6","null","CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)C","DNFHMGFFISGNMJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3347,4,"Sirius","[M + Na]+",376.0850284,376.08401,-2.70798006,14.91245015,"C12H19NO11","null","C(C1C(C(C(C(O1)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)O)O)O","IFEAJFNUTTVBPG-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3352,4,"Sirius","[M + H]+",376.1965929,376.19699,1.055595899,6.06380005,"C17H29NO8","null","CCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N","UPEMOBNBPCBQGN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3365,1,"GNPS","[M + Na]+",377.0843002,377.086,4.507841713,1.661033333,"C16H18O9","(1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid","O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)C[C@](O)(C(=O)O)C[C@H]1O","GYFFKZTYYAFCTR-UCEFVAKBSA-N","Alcohols and polyols","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3382,4,"Sirius","[M + H]+",377.2282274,377.22699,-3.280157658,13.3685496,"C17H32N2O7","null","CCCC(C)(COC(=O)N)COC(=O)OCC(C)(CCC)COC(=O)N","RXDWVKMILGWACE-UHFFFAOYSA-N","Carbonic acid diesters","Organic acids and derivatives","Organic carbonic acids and derivatives",0,0,1]
[3384,4,"Sirius","[M + Na]+",377.2662277,377.26599,-0.630048842,34.72166748,"C21H38O4","Emalsy MU","CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O","WECGLUPZRHILCT-UHFFFAOYSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[3386,4,"Sirius","[M + K]+",378.0619456,378.064,5.433915951,1.709583283,"C12H21NO8S","null","CC(=O)NC(CSC1C(C(C(C(O1)CO)O)O)O)C(=O)OC","ICFDOCNUIHJINO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3389,4,"Sirius","[M + H]+",378.1005843,378.10001,-1.518984355,26.85516765,"C18H19NO6S","methyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate","CC1=C(SC(=C1C(=O)OC)NC(=O)COC(=O)C2=CC=CC=C2OC)C","WTTLJJSFSPRGAH-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[3401,4,"Sirius","[M + H]+",378.2387325,378.23999,3.324682829,7.9429835,"C20H31N3O4","2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid","CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)N","INHMISZWLJZQGH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3407,4,"Sirius","[M + Na]+",379.0999502,379.10101,2.795508247,7.98995005,"C16H20O9","null","COC(=O)CCC1=CC=CC=C1OC2C(C(C(C(O2)C(=O)O)O)O)O","JRFOWCKWQBHTHG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3414,4,"Sirius","[M + Na]+",379.1695675,379.173,9.052585495,7.380133567,"C14H32N2O4S2","null","CS(=O)(=O)NCCCCCCCCCCCCNS(=O)(=O)C","MDHHPLYZILXPKU-UHFFFAOYSA-N","Organosulfonic acids and derivatives","Organic acids and derivatives","Organic sulfonic acids and derivatives",0,0,1]
[3425,4,"Sirius","[M + H]+",379.232644,379.23199,-1.724664631,16.00986633,"C18H34O8","null","COCCOCCOCCOCCOCCOCCOCCOCC#C","ZBQWMFSNGQBQKY-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3430,4,"Sirius","[M + K]+",380.0200808,380.01999,-0.238987428,3.82028325,"C14H15NO7S","diethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]propanedioate","CCOC(=O)C(C(=O)OCC)OC1=NS(=O)(=O)C2=CC=CC=C21","YPLZQSAYROVPAQ-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Benzothiazoles",0,0,1]
[3432,4,"Sirius","[M + H]+",380.1128633,380.11301,0.386032564,5.11275025,"C21H17NO6","Oprea1_734638","COC1=CC2=CC=CC=C2C=C1C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4","SNPOXZBSNDVKRT-UHFFFAOYSA-N","Naphthalenecarboxylic acids and derivatives","Benzenoids","Naphthalenes",0,0,1]
[3444,4,"Sirius","[M + H]+",380.217997,380.21899,2.611579185,7.00456645,"C19H29N3O5","2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid","CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)N","WNQJTLATMXYSEL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3454,4,"Sirius","[M + Na]+",380.9958318,380.99799,5.664512823,14.98568318,"C6H16O13P2","null","C(C(C(C(C(C(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O","FMLAVWDZGAGWFX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3465,4,"Sirius","[M + Na]+",381.1519858,381.155,7.908089885,10.2415334,"C17H26O8","null","C1=CC(=CC=C1O)OCCCCCOC2C(C(C(C(O2)CO)O)O)O","SVLDBYARUHQNOK-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[3474,4,"Sirius","[M + H]+",381.2119086,381.21201,0.265983226,10.59421692,"C17H32O9","null","CC(=C)C(=O)OCOCCOCCOCCOCCOCCOCCO","MRAFXRIKEOPKQO-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3489,4,"Sirius","[M + H]+",382.0622807,382.064,4.500104695,1.846533333,"C16H16ClN3O4S","N-[2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide","COC1=C(C=C(C=C1)NC(=O)CNC(=O)CNC(=O)C2=CC=CS2)Cl","SLNCMXVNPUHIPI-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3490,4,"Sirius","[M + K]+",382.0721164,382.07001,-5.513104784,4.409916683,"C15H21NO6S","null","COC(CSCC(C(=O)O)NC(=O)OCC1=CC=CC=C1)OC","ZINZTJBWIZEBRD-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3492,4,"Sirius","[M + H]+",382.1144001,382.11401,-1.020794814,4.715883383,"C14H20FNO10","null","CC(=O)NOC1C(C(C(OC1OC(=O)C)COC(=O)C)OF)OC(=O)C","DHXJEZNLXLEQPV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3496,4,"Sirius","[M + H]+",382.1707721,382.17099,0.570257832,0.874183333,"C15H27NO10","null","CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C","ZAJNFTOZCLHUJO-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3502,4,"Sirius","[M + H]+",382.2448805,382.24399,-2.329590584,14.26833293,"C18H31N5O4","null","CC(=O)N1CCN(CC1)C(=O)CN2CCN(CC2)C(=O)CN3CCOCC3","YPAOJZAJTWIRAW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3506,4,"Sirius","[M + H]+",382.291162,382.29199,2.165967432,28.65416667,"C17H39N3O6","2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2-[2-(2-aminoethoxy)ethoxymethyl]-2-methylpropoxy]ethoxy]ethanamine","CC(COCCOCCN)(COCCOCCN)COCCOCCN","QQCDKSOHOYFLQD-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3549,4,"Sirius","[M + H]+",384.1149885,384.11499,0.003894667,0.7441,"C14H17N5O8","Succinoadenosine","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)NC(CC(=O)O)C(=O)O","VKGZCEJTCKHMRL-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","Purine nucleosides",0,0,1]
[3565,4,"Sirius","[M + H]+",384.2228076,384.22299,0.47463063,5.58359985,"C16H33NO9","null","C(COCCOCCOCCOCCOCCOCCOCC(=O)O)N","FHAZSVFTGXZFBE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3598,4,"Sirius","[M + H]+",386.1029843,386.104,2.630534778,3.975116733,"C16H15N7O3S","2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)acetamide","CC1=C(C2=NSN=C2C=C1)NC(=O)CN3C=NC4=C3C(=O)N(C(=O)N4C)C","HEFMGDZEJYHURB-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[3609,4,"Sirius","[M + H]+",386.3228974,386.32599,8.005228952,38.98549805,"C23H41F2NO","null","CC(CCC(C)C1CCCC(C1)N2CCC(CC2)(F)F)C3CCC(CC3)O","ZEIVMRPVTPJDOK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3614,4,"Sirius","[M + H]+",387.0921874,387.09399,4.656760494,1.663133367,"C16H18O11","null","COC1=C(C(=C2C(=C1O)C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O","CZSKYBTXDJQXNC-UHFFFAOYSA-N","Coumarin glycosides","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[3615,4,"Sirius","[M + H]+",387.1226997,387.12299,0.749952877,19.95616658,"C24H18O5","[4-(7-methoxy-2-oxo-3-phenylchromen-4-yl)phenyl] acetate","CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)OC)C4=CC=CC=C4","RXZUFHHBPSHYOJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3641,4,"Sirius","[M + H]+",387.2026813,387.20001,-6.899049408,13.80785013,"C20H26N4O4","null","C1CC1C(=O)N2CCC(CC2)C(=O)NCC3=CC=C(C=C3)C(=O)NCC(=O)N","XXKJPQPECQWBPR-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[3653,4,"Sirius","[M + H]+",387.2601962,387.26099,2.049811421,3.849150083,"C18H34N4O5","Alanyl-leucyl-alanyl-leucine","CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)N","KQRHTCDQWJLLME-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3665,4,"Sirius","[M + H]+",388.1602074,388.16,-0.534264221,9.541517133,"C17H25NO9","Oprea1_723254","CC(=O)NC1C(C(C(OC1OCC=C)COC(=O)C)OC(=O)C)OC(=O)C","PRSVMSRDBOXABR-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3713,4,"Sirius","[M + Na]+",392.0787783,392.077,-4.535690693,20.05,"C17H15N5O3S","2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide","CC1=NN=C(N1C2=CC=CC=C2)SCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]","WXJVPGVQYWGHSG-UHFFFAOYSA-N","Triazoles","Organoheterocyclic compounds","Azoles",0,0,1]
[3714,4,"Sirius","[M + H]+",392.0771635,392.078,2.133463239,19.958667,"C14H13N7O5S","null","COC(=O)N(C1=CC=C(C=C1)S(=O)(=O)NC(=O)N)C2=CN=CC3=NN=CN23","PYYVFTPSPOWFIH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3762,4,"Sirius","[M + H]+",393.2271647,393.228,2.124101031,8.659549967,"C22H32O6","[(3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate","CC1=CCCC(C(CC2C(C(C(=CCC1)C)OC(=O)C)OC(=O)C2=C)O)(C)O","LOBTUTHTMBAWQV-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[3764,1,"GNPS","[M + H]+",393.2482941,393.249,1.795015372,6.326363333,"C19H36O8","NCGC00380670-01_C19H36O8_[5-Hydroxy-2-(3-hydroxybutyl)-3,3-dimethylcyclohexyl]methyl beta-D-glucopyranoside","CC(O)CCC1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(O)CC1(C)C","GQUCOZSVXCLPKQ-SQNVVSGMSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[3768,4,"Sirius","[M + H]+",393.3515774,393.353,3.616578493,38.53766683,"C29H44","null","CCC(C=CC(C)C1CCC2C1(CCC3C2C=CC4=CC=CCC34C)C)C(C)C","RWWAPVOLDRXGEG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3778,4,"Sirius","[M + H]+",394.1707721,394.17099,0.552897107,22.61399943,"C16H27NO10","N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide","CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)C=O)OC)O)O)NC(=O)C","YVYRCMIICRRFSE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3791,4,"Sirius","[M + H]+",395.0714484,395.073,3.927405821,12.8723999,"C19H19ClO5S","[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-methylsulfonylbenzoate","CC1=CC(=C(C=C1C)C(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)C)Cl)C","RJLBUUVYKFFRDP-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3799,4,"Sirius","[M + H]+",395.1547877,395.155,0.537379003,13.8971995,"C16H26O11","null","CC1C(C(C(OC1OCC#C)CO)OOO)OC2C(C(C(C(O2)C)O)O)O","TVGHFAZQQKYINQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3801,4,"Sirius","[M + H]+",395.1911732,395.19199,2.066944727,7.261133317,"C17H30O10","Aoba alcohol xylopyranosyl-(1-6)-glucopyranoside","CCC=CCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O","NVTNXPADRDASMP-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[3831,4,"Sirius","[M + H]+",396.2591931,396.259,-0.487418582,4.062199917,"C18H37NO8","null","CCOCCOCCOCCOCCOCCOCCOCCNC(=O)C","ZMVSYLLMYWNGNW-UHFFFAOYSA-N","Carboxylic acid derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3840,4,"Sirius","[M + K]+",397.0430424,397.043,-0.106870037,1.531299967,"C15H16F2N2O4S","null","CS(=O)(=O)N(CCC(=O)NCC1=CC=CO1)C2=C(C=C(C=C2)F)F","QAVQZXCBQAVOCQ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[3846,4,"Sirius","[M + H]+",397.1129228,397.11301,0.219484121,2.842949933,"C18H20O10","null","COC1=CC(=C(C(=C1)OC)C=CC(=O)OCC(C2C(=O)C(C(=O)O2)O)O)OC","BDPXOFVZTQMRAI-UHFFFAOYSA-N","Cinnamic acid esters","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",0,0,1]
[3847,4,"Sirius","[M + Na]+",397.1469004,397.14899,5.261471268,7.12120005,"C17H26O9","null","CCC(C1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)O","KUWOKUQHZUNAMF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3892,4,"Sirius","[M + H]+",399.1285729,399.129,1.070070078,1.73635,"C18H22O10","null","COC1=C(C=CC(=C1)C=CC(=O)OC)OC2C(C(C(C(O2)C(=O)OC)O)O)O","PBXDMROHELDXTD-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3893,4,"Sirius","[M + H]+",399.1285729,399.13,3.575516749,5.468449917,"C18H22O10","null","COC1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)O)C=CO2","YVYNMIFMUKDFEC-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3896,4,"Sirius","[M + Na]+",399.1625505,399.16101,-3.859284753,22.82133382,"C17H28O9","null","CCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)O","HLHDUDKFXMKGQS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3897,4,"Sirius","[M + H]+",399.1649584,399.164,-2.401048191,17.05399983,"C19H26O9","null","CC=CC#CC#CC(C(C=CC(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O","MRWPLBIHCNMDAY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3898,4,"Sirius","[M + H]+",399.1649584,399.16501,0.129239785,12.87406617,"C19H26O9","[(2S)-2-acetyloxy-2-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methoxy-5-phenylmethoxyoxan-2-yl]ethyl] acetate","CC(=O)OCC(C1C(C(C(C(O1)OC)OCC2=CC=CC=C2)O)O)OC(=O)C","HYFCJPHIYWLFKM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3900,4,"Sirius","[M + H]+",399.1649584,399.16599,2.584358452,4.302133183,"C19H26O9","[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-methylphenyl)prop-2-enoate","CC1=CC=C(C=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O","UNTZNKXLRZOMBL-UHFFFAOYSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[3919,4,"Sirius","[M + H]+",400.1238219,400.125,2.944399875,6.698066717,"C17H21NO10","null","CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=C[N+](=O)[O-])OC)O)O)O","VWOIUNNMOZRJOT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3924,4,"Sirius","[M + H]+",400.1965929,400.198,3.51603956,2.3710167,"C19H29NO8","null","C1=CC=C(C=C1)COC(=O)NCCCCCOC2C(C(C(C(O2)CO)O)O)O","ORTPOFYMORGCTF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3929,4,"Sirius","[M + H]+",400.2190596,400.21799,-2.672663465,5.890983583,"C17H29N5O6","null","CCCCCC(C(N1CN(C2=NC=NC(=C21)N)C3C(C(C(O3)CO)O)O)O)O","MXLXFKJCGJRIGO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3952,4,"Sirius","[M + H]+",401.1806085,401.181,0.975928571,11.94833373,"C19H28O9","null","CC1=CC=C(C=C1)OC2CCC(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O","URHDZEXVBXVPDM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[3967,4,"Sirius","[M + H]+",402.0994989,402.10001,1.270967389,22.83816732,"C17H17F2NO8","null","CC1C(C(C(C(O1)CO)O)O)NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)F)O)F","NCQDCNHYFXXKAR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3969,4,"Sirius","[M + H]+",402.1084466,402.10501,-8.546473967,10.58074952,"C22H15N3O5","Oprea1_046654","CC1=CC(=CC=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]","ASTCIXJNBIYROZ-UHFFFAOYSA-N","Isoindolines","Organoheterocyclic compounds","Isoindoles and derivatives",0,0,1]
[3975,4,"Sirius","[M + H]+",402.2228041,402.224,2.973288516,27.25799967,"C21H36ClNO2S","null","CCCCCCCSCC(COC1=CC=CC=C1Cl)OCN(CC)CC","CNWOLJDKEUUWPD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[3992,4,"Sirius","[M + H]+",403.1176143,403.11899,3.412649947,4.2760498,"C24H18O6","null","COC1=CC(=C(C=C1)C2=CC3=C(C=C(C=C3)OC(=O)C4=CC=CC=C4)OC2=O)OC","WMYCSKUDXAUPGT-UHFFFAOYSA-N","Isoflav-3-enes","Phenylpropanoids and polyketides","Isoflavonoids",0,0,1]
[4004,4,"Sirius","[M + H]+",403.1686043,403.168,-1.498908644,13.85021667,"C21H26N2O4S","1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazine","COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC=CC3=CC=CC=C3)OC","VFMMODNWXUMZKB-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4012,3,"DR","[M + H]+",403.1962585,403.196,-0.641226599,3.9159,"C19H30O9","9,13-Dihydroxy-4-megastigmen-3-one_13-Carboxylic_acid,_9-O-√é¬≤-D-glucopyranoside","CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O","HFYDDOQMBZTGBR-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4012,4,"Sirius","[M + H]+",403.1962585,403.19601,-0.616424751,3.915899917,"C19H30O9","null","CC1=CC(=O)CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C","SYBYAWTVABPDJR-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4021,4,"Sirius","[M + H]+",403.3054151,403.306,1.450352834,38.44549967,"C22H42O6","Glycerol 1-palmitate 3-lactate","CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(C)O)O","RIWLGCMDONRPTD-UHFFFAOYSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[4031,4,"Sirius","[M + H]+",404.088509,404.08701,-3.709641644,9.092133583,"C14H19ClN5O5P","null","CC(C)OP1(=O)OCC2C(O1)C(C(O2)N3C=NC4=C(N=CN=C43)N)(C)Cl","QSYMBCRFCQLYOT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4035,4,"Sirius","[M + K]+",404.1153186,404.11401,-3.238185184,6.83140005,"C16H23N5O3S","Oprea1_824841","CCCN1C2=C(N=C1SCC(=O)N3CCCC3)N(C(=O)N(C2=O)C)C","IMOYKOBFLXQEDK-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[4037,4,"Sirius","[M + H]+",404.1187365,404.12,3.126566366,1.6806666,"C16H21NO11","null","CC(=O)OCC1C(C(C(C(O1)OCC#[N+][O-])OC(=O)C)OC(=O)C)OC(=O)C","BZANGHPDVNUPQE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4045,4,"Sirius","[M + H]+",404.155122,404.15399,-2.800912593,5.476750183,"C17H25NO10","[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propan-2-ylideneamino)oxyoxan-2-yl]methyl acetate","CC(=NOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C","MPLFVRVLIXNRPH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4050,4,"Sirius","[M + H]+",404.217997,404.21799,-0.017386658,19.8918335,"C21H29N3O5","null","CCCCOC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)N3CCOCC3","QPBHPOKOPIBUGX-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",0,0,1]
[4053,4,"Sirius","[M + H]+",404.227893,404.229,2.738507133,5.20101675,"C19H33NO8","null","CCC1C(C(C(C(O1)C)NC(=O)C)OC2C(C(C(C(O2)C(=O)O)OC)O)C)C","PSWQSSJEOUAYJB-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4080,4,"Sirius","[M + H]+",405.2119086,405.21201,0.250229503,1.5931666,"C19H32O9","null","CC(=O)C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O","PASRVRCWYGWSDQ-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4084,4,"Sirius","[M + H]+",405.2119086,405.20999,-4.734838842,16.10504965,"C19H32O9","null","C(CCCCC(=O)OCC(CO)OC(=O)CCCCC(=O)O)CCCC(=O)O","YZYITSFNFNIANQ-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4101,4,"Sirius","[M + K]+",406.0824589,406.082,-1.130087027,11.10938313,"C17H14FN7O2","null","C1=CC=C(C(=C1)CN2C3=C(C=CC=N3)C(=N2)C4=NN(C(=N4)N)CC(=O)O)F","QIYFBOYCFYLCMO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4103,4,"Sirius","[M + K]+",406.0945832,406.09399,-1.460627378,0.35916665,"C15H21N5O4S","Oprea1_461224","CCN1C2=C(N=C1SCC(=O)N3CCOCC3)N(C(=O)N(C2=O)C)C","JJVIBGIVWIOKSU-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[4105,4,"Sirius","[M + H]+",406.1415765,406.14099,-1.444197987,8.133299767,"C21H24ClNO5","null","CCOC(=O)C1=C(NC2=C(C1C3=CC(=C(C(=C3)Cl)OC)OC)C(=O)CCC2)C","OXROCFDYPCCJIE-UHFFFAOYSA-N","Phenylquinolines","Organoheterocyclic compounds","Quinolines and derivatives",0,0,1]
[4116,4,"Sirius","[M + H]+",406.2435431,406.24399,1.100127044,4.10979995,"C19H35NO8","null","CCNC(=O)CCCCCCC(=O)CCCOC1C(C(C(C(O1)CO)O)O)O","YIVHFMNZVMHQAC-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4123,4,"Sirius","[M + Na]+",407.0098285,407.01199,5.310688759,20.52566732,"C10H13N2O12P","null","C(C1C(C(C(O1)N2C(=C(C(=O)NC2=O)C(=O)O)O)O)O)OP(=O)(O)O","NGFNNHQVBOEFFC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4137,4,"Sirius","[M + H]+",407.2275587,407.228,1.083746697,2.9338,"C19H34O9","Bridelionoside B","CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O","XZRJEYQBLXDNNU-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4151,4,"Sirius","[M + H]+",408.2492972,408.24899,-0.752374182,5.55765025,"C21H33N3O5","Leucyl-leucyl-tyrosine","CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N","UCNNZELZXFXXJQ-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4153,4,"Sirius","[M + H]+",408.2591931,408.259,-0.473091836,11.72643332,"C19H37NO8","null","C#CCOCCOCCOCCOCCOCCOCCOCCOCCN","HJYYOUVXTIUMEJ-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4159,4,"Sirius","[M + Na]+",409.0741294,409.07401,-0.291868946,1.88045005,"C16H18O11","null","COC1=CC(=CC(=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)O)C=CC(=O)O","CSWMSEKZMFDQMM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4162,4,"Sirius","[M + Na]+",409.1217483,409.12399,5.479307141,6.8341334,"C16H22N2O9","null","CC(=O)NC(C#N)C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","MMTPGHDGDMHPRG-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4164,4,"Sirius","[M + H]+",409.1452856,409.147,4.190210365,1.535466633,"C15H24N2O11","null","CC(=O)NC1C(CC(OC1C(C(CNC(=O)CCC(=O)O)O)O)(C(=O)O)O)O","ZMNKKKZCRFISOW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4170,4,"Sirius","[M + H]+",409.1856939,409.185,-1.695702433,9.0023997,"C21H28O8","(3aS,5aS,8R,9aR,9bS)-5a-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one","CC12CCC3C(C1C(=C)C(C=C2)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C3=C","CCXNRCUGJRDSEF-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4190,4,"Sirius","[M + K]+",409.819103,409.81699,-5.155950221,8.530550133,"C9H8Br2ClNO3","null","C1=C(C=C(C(=C1[N+](=O)[O-])OCCCBr)Br)Cl","IRNLYVPZMWZZPY-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4198,4,"Sirius","[M + Na]+",410.1758495,410.172,-9.385135992,25.17966715,"C14H25N7O6","null","CC(C)OC(NCCCNC1=NC(=NC(=N1)NCC(=O)O)NCC(=O)O)O","VCLVWBHHZLPKIU-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4208,4,"Sirius","[M + Na]+",410.2737727,410.27499,2.967122125,13.82838338,"C18H37N5O4","(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoic Acid","CCCCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N","IFTPKDYTICUNGT-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4227,4,"Sirius","[M + H]+",411.162273,411.159,-7.960531084,14.27166647,"C16H22N6O7","null","CC(C(C(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)C)O","LFYPJKXUAUGQSL-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","Purine nucleosides",0,0,1]
[4230,4,"Sirius","[M + H]+",411.1973212,411.20099,8.922254783,5.056133517,"C16H30N2O10","null","CCC1(C(C(C(C(O1)CO)O)O)NC(=O)C)OC2C(OC(C(C2O)N)O)CO","PBSNQEGVJRSZRG-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4247,3,"DR","[M + H]+",411.3621421,411.363,2.085525436,36.897,"C29H46O","Vitamin_D6_(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-poriferastatetraen-3-ol","C=C1CC[C@H](O)C/C1=C/C=C1\\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](CC)C(C)C","SGDMQAPHDOAHCO-HAGFTUHFSA-N","Vitamin D and derivatives","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[4247,4,"Sirius","[M + H]+",411.3621421,411.36301,2.109834815,36.89700113,"C29H46O","null","CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#C","NTGKAZRQCZPLTD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4259,4,"Sirius","[M + H]+",412.0492345,412.048,-2.996049004,6.470033267,"C13H13N7O5S2","null","CS(=O)(=O)N(C1=CC=C(C=C1)S(=O)(=O)NC(=O)N)C2=CN=CC3=NN=CN23","WDVLWYACMKJXHC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4260,4,"Sirius","[M + H]+",412.0475168,412.04901,3.62384562,6.833066817,"C14H14N5O6PS","(6R,7S)-6-[6-amino-8-(furan-2-yl)purin-9-yl]-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol","C1C2C(C(C(O2)N3C(=NC4=C(N=CN=C43)N)C5=CC=CO5)O)OP(=S)(O1)O","OLZKCPDVZCBLRO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4263,4,"Sirius","[M + K]+",412.0687623,412.07001,3.027815589,2.10979995,"C13H19N5O6S","2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid","C1=C(NC=N1)CC(C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O)N","LDTJBEOANMQRJE-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4264,4,"Sirius","[M + K]+",412.0826811,412.082,-1.652768138,4.38053335,"C16H23NO7S","null","CCOC(=O)C(C(=O)OCC)N(C1=CC=CC=C1OC)S(=O)(=O)CC","SEMHIMVPIZNVHA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4266,4,"Sirius","[M + Na]+",412.1356381,412.13599,0.853800708,13.87463378,"C14H24N5O6P","null","CCC(C(COC)OP(=O)(O)OC)OC(C)N1C=NC2=C(N=CN=C21)N","SJJXRUYSUWVBBB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4272,4,"Sirius","[M + H]+",412.1826741,412.18201,-1.611278474,22.6081665,"C17H25N5O7","Benarthin","CC(C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O","RYFDAFYFFUVLNW-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4275,4,"Sirius","[M + H]+",412.2177223,412.21799,0.649520415,7.26446685,"C17H33NO10","null","C1C(C(C(C(N1)CO)OCCCCCOC2C(C(C(C(O2)CO)O)O)O)O)O","LSSNWYXHUPVSLI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4277,4,"Sirius","[M + H]+",412.2230824,412.22501,4.676067568,10.7546163,"C23H29N3O4","2-[[2-[(2-azaniumyl-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate","CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N","VDTYRPWRWRCROL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4299,4,"Sirius","[M + H]+",413.1383497,413.142,8.835364112,7.602866617,"C26H20O5","null","CC(=O)C1=C(C=C(C=C1)OC(=O)C=CC2=CC=CC=C2)OC(=O)C=CC3=CC=CC=C3","UQPBHEOECWZVSS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4302,3,"DR","[M + 2H]+",825.2811699,413.145,1.880773094,3.865316667,"C38H48O20","Ussurienoside_I_3'-O-[4-Hydroxy-E-cinnamoyl-(√¢‚Ä†‚Äô6)-√é¬≤-D-glucopyranoside]","COc1cc(/C=C/COC(=O)CC(C)(CC(=O)O)OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O","RBNLIMVPEJFQEZ-OCJIRGAFSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4302,4,"Sirius","[M + H]+",413.144223,413.14499,1.856568562,3.865316767,"C19H24O10","null","CC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(C)OOC3C(C(C(C(O3)CO)O)O)O","UCVQORACDQZJOH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4306,4,"Sirius","[M + H]+",413.1601649,413.16,-0.399041533,12.87573343,"C16H24N6O5S","S-Adenosylethionine","CC[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O","UBQZUBPODLPCFG-UHFFFAOYSA-O","5'-deoxy-5'-thionucleosides","Nucleosides, nucleotides, and analogues","5'-deoxyribonucleosides",0,0,1]
[4314,4,"Sirius","[M + H]+",413.216994,413.21399,-7.269802264,9.92119955,"C21H32O8","null","CC1C2CC=C(C(CC=C(CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C","YOWJRBMJNWMWOH-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4315,4,"Sirius","[M + H]+",413.216994,413.21899,4.830407238,14.1972168,"C21H32O8","null","CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC(=O)C)O)O)O)(C)C","ORTFVSDNENHVTL-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4334,4,"Sirius","[M + K]+",414.033206,414.03,-7.743448543,0.372533317,"C14H15F2N3O5S","null","COC1=CC(=NC(=N1)C(C(F)(F)S(=O)(=O)NC2=CC=CC=C2)O)OC","BVDMENJMBUDNSZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4338,4,"Sirius","[M + K]+",414.0698079,414.07001,0.488120354,2.18033345,"C17H17N3O7","null","COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)OC)OCC(=O)N","LVOURRJACGAOOS-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4379,4,"Sirius","[M + Na]+",415.1727212,415.173,0.67144058,10.82231648,"C21H28O7","2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol","COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO","AMVHSCBIZLVSPF-UHFFFAOYSA-N","Dibenzylbutanediol lignans","Lignans, neolignans and related compounds","Dibenzylbutane lignans",0,0,1]
[4383,4,"Sirius","[M + H]+",415.1962585,415.198,4.194288026,16.70699972,"C20H30O9","null","CCCCC(=CC(=O)O)C(=O)OCCOCCOC(=O)C(=CC(=O)O)CCCC","BYVJEULQWQZPDB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4395,3,"DR","[M + H]+",415.232644,415.232,-1.551055795,19.375,"C21H34O8","Paciforgin_Paciforgin","C/C1=C(/C)OC(=O)C(C/C=C/O)C(C)C(O)C(O)C(C)(O)CC(C)C(=O)C(O)C1","XJGKKCBILDDTEC-SIGMCMEVSA-N","Unassigned","Phenylpropanoids and polyketides","Macrolides and analogues",0,0,1]
[4395,4,"Sirius","[M + H]+",415.232644,415.23199,-1.575138755,19.375,"C21H34O8","2-[(4aR,5S,6S,6aS,10S,10aR,10bS)-5,6,10,10b-tetrahydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-2,6,6a,8,9,10-hexahydrobenzo[f]chromen-5-yl]acetic acid","CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C)O)C)(CC(=O)O)O)O)C)O)C","NNHPIWPQGCJQMU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4440,4,"Sirius","[M + H]+",417.0760244,417.07599,-0.08240225,13.87546692,"C14H19F3N2O5S2","2-[benzenesulfonyl(methyl)amino]-N-propylsulfonyl-N-(2,2,2-trifluoroethyl)acetamide","CCCS(=O)(=O)N(CC(F)(F)F)C(=O)CN(C)S(=O)(=O)C1=CC=CC=C1","JSBHELVLHVLVQE-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4446,1,"GNPS","[M + H - H2O]+",417.1174599,417.118,1.294827842,5.752713333,"C21H22O10","NCGC00385447-01!1,8,10-trihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one","OCC1OC(C(O)C(O)C1O)C2(O)C3=CC=CC(O)=C3C(=O)C4=C2C=C(CO)C=C4O","WRQPROLXESIJKE-UHFFFAOYSA-N","Unassigned","Benzenoids","Anthracenes",0,0,1]
[4452,4,"Sirius","[M + H]+",417.1391376,417.14099,4.440733576,1.818716683,"C18H24O11","null","CC(=O)OCC1=CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O","GJCLXUNGVGZROH-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4456,4,"Sirius","[M + H]+",417.1755231,417.173,-6.048080772,7.266133117,"C19H28O10","2-Phenylethyl beta-primeveroside","C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O","ZRGXCWYRIBRSQA-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4468,4,"Sirius","[M + H]+",417.2119086,417.21399,4.988797236,5.192766833,"C20H32O9","null","CC(=CCCC(=C)CCOC1C(C(C(C(O1)COC(=O)C)O)O)O)COC(=O)C","OBMUXICRSCZPRZ-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4487,4,"Sirius","[M + K]+",418.0898746,418.09201,5.107411644,3.91923345,"C18H21NO8","null","CC(=O)OCC1C(C=CC(O1)OC(=O)NC2=CC=C(C=C2)OC)OC(=O)C","MKERDXHATLYPFG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4504,4,"Sirius","[M + H]+",419.0972728,419.09799,1.711351562,12.22343343,"C20H18O10","3,8-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione","C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O","YLEUXKJEALOVLQ-UHFFFAOYSA-N","Anthraquinones","Benzenoids","Anthracenes",0,0,1]
[4511,4,"Sirius","[M + H]+",419.1852999,419.189,8.826729709,11.95083313,"C26H26O5","[4-(3-phenylpropoxycarbonyl)phenyl] 4-propoxybenzoate","CCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OCCCC3=CC=CC=C3","SHXRXDDCLPOYSC-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",0,0,1]
[4513,4,"Sirius","[M + H]+",419.1889231,419.19101,4.978475087,7.991616817,"C21H24F2N4O3","null","CC1=C(C=C(C=C1)C(=O)NCCNC(=O)NCCNC(=O)C2=CC(=C(C=C2)C)F)F","YYUPMTNAXIGHAY-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4525,4,"Sirius","[M + Na]+",419.2516403,419.25101,-1.503280815,5.057799783,"C21H36N2O5","null","CCCCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O","RARYOVLOZAYQCP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4526,4,"Sirius","[M + H]+",419.2639442,419.263,-2.251989801,11.17255045,"C21H38O8","(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol","CC12CCC(CC1C(CCC2O)(C)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O","KAPPVCFMUONHIO-UHFFFAOYSA-N","Sesquiterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4541,1,"GNPS","[M + NH4]+",420.18642,420.187,1.380261645,4.946991667,"C18H26O10","NCGC00385106-01_C18H26O10_beta-D-Glucopyranoside, phenylmethyl 6-O-[(2R,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-","OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O","NJMQSVWMCODQIP-FQXXIRCGSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4542,4,"Sirius","[M + H]+",420.2228076,420.22299,0.433969593,5.8145167,"C19H33NO9","null","C#CCCCNC(=O)COCCOCCOCCOC1CC(C(C(O1)CO)O)O","WLRYSURVRWCDRM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4550,4,"Sirius","[M + H]+",420.4060726,420.41,9.341909089,42.98800048,"C25H49N5","N''-[3-[benzyl-[3-[4-(ethylamino)butylamino]propyl]amino]propyl]-N-ethylbutane-1,4-diamine","CCNCCCCNCCCN(CCCNCCCCNCC)CC1=CC=CC=C1","JYDKRAXSUBRDIJ-UHFFFAOYSA-N","Phenylmethylamines","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4572,4,"Sirius","[M + H]+",421.2068232,421.20901,5.191664822,14.77261658,"C19H32O10","null","CC(COCCOC(=O)CCCCC(=O)O)OCCOC(=O)CCCCC(=O)O","SSQJBRNKLKLGOZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4590,4,"Sirius","[M + K]+",422.1088342,422.10999,2.738243651,7.550300083,"C18H20F3N3O3","null","CC1=C(C(=NN1CC(F)(F)F)C)CC(=O)NC2=CC=C(C=C2)C(C)C(=O)O","ORBBDGZGKXSJJA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4594,4,"Sirius","[M + K]+",422.1423041,422.142,-0.720440042,11.36735027,"C15H29NO10","null","CCC(C(C(C(C(=O)NCC)OC1C(C(C(C(O1)CO)O)O)O)O)O)O","FDTPEYGTJBEXRC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4595,4,"Sirius","[M + H]+",422.1686022,422.17001,3.334618677,5.96015015,"C21H22F3N3O3","N-[2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]acetamide","CC(=O)NC1=CC=CC=C1OCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F","PNIIGPCAYZYHJR-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",0,0,1]
[4602,4,"Sirius","[M + H]+",422.2384577,422.23901,1.30802694,4.235650133,"C19H35NO9","methyl 9-[(2R,5R)-3-(ethoxycarbonylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate","CCOC(=O)NC1C(C(C(OC1OCCCCCCCCC(=O)OC)CO)O)O","MIZGKYLRGQFXON-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4609,4,"Sirius","[M + Na]+",423.0034904,423.00299,-1.1828758,19.92350057,"C13H20O6S4","null","CCOC(=S)SC(C)C(=O)OCOC(=O)C(C)SC(=S)OCC","ACQVLNRMKURRDQ-UHFFFAOYSA-N","Carboxylic acid derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4611,4,"Sirius","[M + K]+",423.0701422,423.069,-2.699871652,7.4066335,"C18H16N4O6","null","CC1=C(C=C(C=C1)C(=O)NC2CC2)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]","QWKCESKSNRXQHZ-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4625,4,"Sirius","[M + H]+",423.2224733,423.22198,-1.165553831,0.505816683,"C19H34O10","null","CC1(C(C(CC(C12CCC(O2)(C)O)(C)O)O)OC3C(C(C(C(O3)CO)O)O)O)C","XUSRKYSAUXYMAV-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4630,4,"Sirius","[M + H]+",423.2224733,423.224,3.607337958,11.72595012,"C19H34O10","null","CCCCCC(C=C)OC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O","MIIBYTMMCOBBBX-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4643,4,"Sirius","[M + K]+",424.0566381,424.05301,-8.555732219,3.847100067,"C16H12FN7O4","N-(2-fluorophenyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine","C1=CC=C(C(=C1)NC2=C(C(=NC=N2)NNC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])F","JVIMKYXEYBTVJQ-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4644,4,"Sirius","[M + K]+",424.0930236,424.091,-4.771598549,13.8028005,"C17H16FN7O3","null","C1CN(CCC1C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])F)C3=NN4C=NN=C4C=C3","VODMAXLHVCMNFH-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Triazolopyridazines",0,0,1]
[4658,4,"Sirius","[M + H]+",424.2541078,424.255,2.103065373,1.668966667,"C19H37NO9","N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]acetamide","CCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C)O)O","PZKXZUKDTZLLPD-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[4660,4,"Sirius","[M + H]+",424.2634907,424.263,-1.156537337,31.69083252,"C30H33NO","null","CCCCCN1C=C(C=C1C2=CC=CC=C2CCCC)C(=O)C3=CC=CC4=CC=CC=C43","LDGBUSJKRUNXPK-UHFFFAOYSA-N","Naphthalenecarboxylic acids and derivatives","Benzenoids","Naphthalenes",0,0,1]
[4671,4,"Sirius","[M + H]+",425.144223,425.14301,-2.853082307,4.518200167,"C20H24O10","null","CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)OCC2=CC=CC=C2)OC(=O)C","BLSDHDYFMYWQEL-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4681,4,"Sirius","[M + H]+",425.1812942,425.181,-0.692025278,8.324249783,"C14H28N6O7S","null","CCCC(C(=O)NOCC1CCCN1C(=N)N)N(CC)C(=O)NOS(=O)(=O)O","RPOXYTHEDYWNJY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4683,4,"Sirius","[M + K]+",425.1909261,425.19199,2.502257862,13.89969992,"C16H30N6O5","null","CCCC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C","RVZLFHQVNQIZIC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4698,4,"Sirius","[M + H]+",425.3558279,425.35999,9.784916536,42.87816568,"C17H44N8O4","null","C(CNCCOC(OCCNCCN)(OCCNCCN)OCCNCCN)N","ZKASXXNURDBRCJ-UHFFFAOYSA-N","Ortho esters","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4708,4,"Sirius","[M + Na]+",426.1343786,426.133,-3.235215297,10.41193338,"C13H21N7O8","null","CC(C(C(=O)C)NC(=O)CNC(=O)NC(=O)NC(=O)NC(=O)NC(=O)NC)O","ZHWQGQGSZYAUPW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4711,4,"Sirius","[M + H]+",426.1771948,426.17599,-2.82708559,7.467033383,"C21H23N5O5","1-{2-[(3,5-dimethoxyphenyl)amino]-2-oxoethyl}-N-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide","CC1=C(N=NN1CC(=O)NC2=CC(=CC(=C2)OC)OC)C(=O)NC3=CC=C(C=C3)OC","OOZOOKVLKVDWEH-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4736,4,"Sirius","[M + H]+",427.1962585,427.19501,-2.922646498,4.520700067,"C21H30O9","(3S,3aS,6E,9S,10E,11aS)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde","CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)C=O","TZXUUTQEICXCOH-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[4753,4,"Sirius","[M + H]+",427.8942853,427.89401,-0.64336493,9.256550083,"C12H11Cl6NO3","null","CCOC1=CC=CC=C1OC(C(Cl)(Cl)Cl)NC(=O)C(Cl)(Cl)Cl","ZMLGHTREUJNXHC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4784,4,"Sirius","[M + H]+",429.0863312,429.08499,-3.125795661,2.203733317,"C19H16N4O6S","null","C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=CC(=C2)NO)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]","BDMLULQIPNPOJS-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4792,4,"Sirius","[M + Na]+",429.2068153,429.20901,5.113359573,3.307533267,"C15H30N6O7","null","C(CC(C(=O)NC(CO)C(=O)NC(CCN)C(=O)O)NC(=O)C(CO)N)CN","PLGPNEXAXXPYQB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4801,4,"Sirius","[M + Na]+",429.3199946,429.31799,-4.669228979,32.33333333,"C23H42N4O2","null","CC1CC(CN(C1)C(=O)CN2CCN(CC2)CC(=O)N(C)CC3CCCCC3)C","UYADRVLSZZNGCH-UHFFFAOYSA-N","Piperazines","Organoheterocyclic compounds","Diazinanes",0,0,1]
[4811,4,"Sirius","[M + K]+",430.2102645,430.20999,-0.638144177,0.375866667,"C21H33N3O4","L-Phenylalanine,L-leucyl-L-leucyl-","CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N","UBZGNBKMIJHOHL-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4812,4,"Sirius","[M + H]+",430.2370182,430.23801,2.305189167,9.252916467,"C20H35N3O5S","null","COCCN(CCOC)S(=O)(=O)C1=CC=C(C=C1)CNCCCN2CCOCC2","KFIKMFUYFHMFMA-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4831,4,"Sirius","[M + H]+",431.0873768,431.08701,-0.850844473,26.62600098,"C23H14N2O7","Oprea1_599245","C1=CC(=CC(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O)C(=O)NC4=CC=C(C=C4)C(=O)O","JGEWRBXYDNNWLC-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4832,4,"Sirius","[M + Na]+",431.0874491,431.08701,-1.018624987,6.3530665,"C19H13FN6O4","null","CC1=C(C=C(C=C1)C(=O)NN2C=NC3=C(C2=O)C=NN3C4=CC=C(C=C4)F)[N+](=O)[O-]","WZCAUPRAOWMDGP-UHFFFAOYSA-N","Pyrazoles","Organoheterocyclic compounds","Azoles",0,0,1]
[4834,4,"Sirius","[M + H]+",431.1184021,431.11801,-0.909597815,11.13245035,"C18H22O12","null","COC1=C(C2=C(C=C1CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)OCO2)OC","TUCXLDUMLCZUID-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4836,4,"Sirius","[M + H]+",431.166021,431.16501,-2.344884155,5.140083317,"C18H26N2O10","[(2R,3S,5R,6S)-2,6-diacetamido-3,4,5-triacetyloxycyclohexyl] acetate","CC(=O)NC1C(C(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C","CZAFLARKCGGVDO-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4838,4,"Sirius","[M + H]+",431.1884878,431.18799,-1.154466292,12.9189504,"C16H26N6O8","4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid","C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)N)N)C(=O)NC(CC(=O)N)C(=O)O","KLPDXVXBWRHWGF-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4842,4,"Sirius","[M + Na]+",431.2251507,431.22501,-0.326353984,14.56744995,"C19H36O9","null","C#CCOCCOCCOCCOCCOCCOCCOCCOCCO","SDOHHKOXBMTMMG-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[4859,4,"Sirius","[M + H]+",431.3816487,431.38199,0.791150321,47.36333415,"C20H46N8O2","null","CNCCN(CCNC)C(=O)NCCCCCCNC(=O)N(CCNC)CCNC","MEEGGEARFXTYID-UHFFFAOYSA-N","Ureas","Organic acids and derivatives","Organic carbonic acids and derivatives",0,0,1]
[4872,4,"Sirius","[M + H]+",432.1738408,432.172,-4.259350444,4.664983117,"C17H21N9O5","N-(1,5-dimethylpyrazol-4-yl)-2-ethyl-4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxamide","CCN1C(=C(C=N1)NC(=O)CN2C=C(C(=N2)OC)[N+](=O)[O-])C(=O)NC3=C(N(N=C3)C)C","AQNYBEYCHXFBBE-UHFFFAOYSA-N","N-arylamides","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[4883,4,"Sirius","[M + H]+",432.2591931,432.26001,1.889732987,5.206850183,"C21H37NO8","null","CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CC(=O)OC(C)(C)C)[N+](=O)[O-]","AGMROAIXIJPLHR-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[4946,4,"Sirius","[M + H]+",433.1969272,433.198,2.476382624,6.7678833,"C22H28N2O7","null","CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NNC(=O)COC2=CC=C(C=C2)OC","MSJBYBCSHHEQLU-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[4954,4,"Sirius","[M + H]+",433.2461995,433.242,-9.693275352,4.13913345,"C20H37N2O6P","null","CC(C)N(C(C)C)P(OCCC#N)OCCOCCOCCOCCOCC#C","HEBYJWFLALAISI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4984,4,"Sirius","[M + H]+",434.2748432,434.27499,0.338016242,5.646883133,"C21H39NO8","null","CCC1CCC(C(O1)OC2C(CC(C(C2O)OC3C(CC(C(O3)CO)O)O)N)C)C","KCWBLXIYKZUKNB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[4990,4,"Sirius","[M + H]+",435.1285729,435.12799,-1.339615041,12.13789978,"C21H22O10","Prunin","C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O","DLIKSSGEMUFQOK-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[4991,1,"GNPS","[M + H]+",435.1285729,435.129,0.981538808,7.756263333,"C21H22O10","NCGC00169631-03!(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one","OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2=C(O)C3=C(O[C@@H](CC3=O)C4=CC=C(O)C=C4)C=C2O","QKPKGDDHOGIEOO-JVVVWQBKSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[4992,1,"GNPS","[M + H]+",435.1285729,435.13,3.279700319,11.00712222,"C21H22O10","\"Prunin, Naringenin-7-O-glucoside CollisionEnergy:102040\"","O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21","DLIKSSGEMUFQOK-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[4993,4,"Sirius","[M + H]+",435.1285729,435.13,3.279700319,9.565599567,"C21H22O10","4-Hydroxyaloin","C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2C4C(C(C(C(O4)CO)O)O)O)O)CO)O","OFXHSHGJOOKUCG-UHFFFAOYSA-N","Unassigned","Benzenoids","Anthracenes",0,0,1]
[5013,4,"Sirius","[M + H]+",436.0686462,436.065,-8.361519498,0.196916667,"C13H18N5O8PS","null","COC(=O)C(P(=O)(O)O)SCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O","JDSZIPBOWSSAOP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5014,4,"Sirius","[M + K]+",436.1051478,436.103,-4.925065868,5.9156667,"C16H23N5O5S","null","CCCN(C1CCS(=O)(=O)C1)C(=O)CN2C(=O)C3=C(N=CN3C)N(C2=O)C","NORCYKZLMXZMDE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5027,4,"Sirius","[M + H]+",436.2278484,436.228,0.347488011,23.89499918,"C17H28F3N7O3","null","CC(C)(C)NC(=O)CNC1=NC(=NC(=N1)OCC(F)(F)F)NCC(=O)NC(C)(C)C","AQAGDGKMOUVGMO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5028,4,"Sirius","[M + Na]+",436.2530372,436.25299,-0.108239946,17.71183268,"C19H35N5O5","6-amino-2-[[4-methyl-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]hexanoic acid","CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C1CCCN1","VELUTFZEBVSTQV-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5030,4,"Sirius","[M + Na]+",436.2855832,436.284,-3.628911443,31.81799927,"C23H43NO3S","null","CCCCCCCCC=CCCCCCCCCSCC(C(=O)O)NC(=O)C","RXCDWFZZXANMOG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5068,4,"Sirius","[M + Na]+",438.0254054,438.02499,-0.948292927,3.2590833,"C19H13NO8S","null","C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)C(=O)O)C(=CC(=O)C(=O)O)O","PSLZSTJXQLDVKF-UHFFFAOYSA-N","Indolecarboxylic acids and derivatives","Organoheterocyclic compounds","Indoles and derivatives",0,0,1]
[5070,4,"Sirius","[M + H]+",438.0536512,438.05301,-1.463749787,21.30916748,"C16H15N5O6S2","null","CON=C(C1=CSC(=N1)NC=O)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O","DNWGOYWPHIRKHP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5099,4,"Sirius","[M + Na]+",439.1574651,439.15601,-3.313391977,4.3281667,"C19H28O10","null","C1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O","DWYFWLYCTOAXKY-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5106,4,"Sirius","[M + H]+",439.1962585,439.198,3.965090916,10.00799967,"C22H30O9","null","CC(=CCCC(C)(C=C)O)C(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O","ROOOAGWFZPFECL-UHFFFAOYSA-N","Unassigned","Lipids and lipid-like molecules","Saccharolipids",0,0,1]
[5129,4,"Sirius","[M + Na]+",440.1163286,440.11301,-7.540236086,5.9668335,"C17H23NO11","null","CC(=O)OCC1C(C(C(C(O1)OC(CC#N)O)OC(=O)C)OC(=O)C)OC(=O)C","AKAOOHVAZPYGAK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5130,4,"Sirius","[M + K]+",440.1106101,440.11301,5.452972181,5.159816483,"C21H23NO7","methyl 3-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-methylbenzoate","CC1=C(C=C(C=C1)C(=O)OC)NC(=O)COC(=O)CC2=CC(=C(C=C2)OC)OC","GDFLZWLWZRZAKC-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5131,4,"Sirius","[M + H]+",440.113549,440.11499,3.274089801,4.06033325,"C19H17N7O4S","null","CN1C2=NC=CC(=C2C(=O)N(C1=O)C)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC=N4","DJFLTKQNZCQBSQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5153,4,"Sirius","[M + H]+",441.1391376,441.14001,1.977630639,1.82885005,"C20H24O11","null","CC1=C(C=C(C=C1)OC2C(C(C(C(O2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)O","AQSGKZUDGONXAA-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5171,4,"Sirius","[M + H]+",441.2343754,441.23401,-0.828050403,9.3345164,"C20H32N4O7","4-amino-5-[2-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid","CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CCC(=O)O)N","QTKFLTSVDPGWRO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5179,4,"Sirius","[M + H]+",441.3071464,441.30801,1.956955189,8.976533,"C22H40N4O5","2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid","CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)O)N","OYKAIORZGFKCRA-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5182,3,"DR","[M + H]+",441.4090923,441.41,2.056401078,49.31066667,"C31H52O","24-Methyltirucalla-5,25-dien-3-ol_24-Methyltirucalla-5,25-dien-3-ol","C=C(C)C(C)CCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(O)CCC4(C)C3CCC12C","GGFQOZUEOVXPAY-UHFFFAOYSA-N","Triterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[5182,4,"Sirius","[M + H]+",441.4090923,441.41,2.056401079,49.31066488,"C31H52O","null","CC(=C)C1CCC2(C1(C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C","UHEYRGGPLGHYEO-UHFFFAOYSA-N","Triterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[5188,4,"Sirius","[M + Na]+",442.0556735,442.056,0.738490146,0.267050017,"C13H18N5O7PS","2-[9-[(4aR,6R,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]sulfanylethanol","COC1C2C(COP(=O)(O2)O)OC1N3C4=NC=NC(=C4N=C3SCCO)N","NSUWLZMQDUMQMG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5192,4,"Sirius","[M + H]+",442.1303638,442.129,-3.084611052,5.677083333,"C14H23N3O13","null","CC1=C(OC(=O)O1)COC(=O)C(COC(=O)CCCC(CON(O)O)ON(O)O)N","PZABJLCQTNVLJH-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5218,4,"Sirius","[M + K]+",443.0891464,443.09,1.926561195,4.678383383,"C24H20O6","[4-[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]phenyl] benzoate","COC1=CC=C(C=C1)CC(=O)OCC(=O)C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3","JCMFNZWSVZHEAG-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",0,0,1]
[5219,4,"Sirius","[M + Na]+",443.1215718,443.121,-1.29029317,2.1758166,"C16H28N4O3S3","N-butan-2-yl-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide","CCCCNC1=NN=C(S1)SCC(=O)N(C2CCS(=O)(=O)C2)C(C)CC","JTPOPTSOFXPFMB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5323,4,"Sirius","[M + K]+",448.1817583,448.185,7.232852505,23.75549927,"C16H27N9O4","null","C1CN(C(=O)N1)CN2CCN(C2=O)CNCN3CCN(C3=O)CN4CCNC4=O","IDLQLLDTCDCIIZ-UHFFFAOYSA-N","Imidazolidines","Organoheterocyclic compounds","Azolidines",0,0,1]
[5327,4,"Sirius","[M + K]+",448.2783441,448.276,-5.229135622,7.25119985,"C19H43N3O6","null","CCOCC(CNCCN(CCNCC(COCC)O)CC(COCC)O)O","JILQACHHTTWXNV-UHFFFAOYSA-N","Amines","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[5332,4,"Sirius","[M + Na]+",449.0412065,449.04099,-0.482183152,1.639550017,"C12H10N8O10","AmbscT_01/0065","CC(=O)CN1C(=C(C(=N1)[N+](=O)[O-])[N+](=O)[O-])C2=C(C(=NN2CC(=O)C)[N+](=O)[O-])[N+](=O)[O-]","IPCBIWZEXYLENL-UHFFFAOYSA-N","Organic nitro compounds","Organic 1,3-dipolar compounds","Allyl-type 1,3-dipolar organic compounds",0,0,1]
[5339,1,"GNPS","[M + H]+",449.1078375,449.109,2.588547546,8.782211112,"C21H20O11","PT111680 Quercetin-3-O-alpha-L-rhamnopyranoside|Quer-3-Rha|Quercitrin|thujin|Quercetrin|Quercimelin|Quercitroside|quercetin-3-O-rhamnoside|Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)|3,3',4',5,7-Pentahydrox","CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O","OXGUCUVFOIWWQJ-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5350,4,"Sirius","[M + H]+",449.1779231,449.17801,0.193446692,4.061166633,"C19H24N6O7","null","C1C(C(OC1N2C=C(C(=O)NC2=O)C=CC(=O)NCCNC(=O)CN3C=CN=C3)CO)O","KIMIREMXFGASMI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5353,4,"Sirius","[M + H]+",449.216994,449.216,-2.212708363,10.22486673,"C24H32O8","null","CC1C(C(OC1C2=CC(=C(C(=C2C3=CC(=C(C(=C3)OC)O)OC)OC)OC)OC)OC)C","JNOQQMDMFOMHER-UHFFFAOYSA-N","Biphenyls and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5357,4,"Sirius","[M + H]+",449.2367754,449.23499,-3.97425855,11.1667338,"C18H28N10O4","2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid","C1=C(NC=N1)CC(C(=O)NC(CC2=CN=CN2)C(=O)O)NC(=O)C(CCCN=C(N)N)N","MMGCRPZQZWTZTA-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5359,4,"Sirius","[M + H]+",449.2381234,449.23901,1.973666535,14.18061625,"C21H36O10","Atractyloside A","CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O","QNBLVYVBWDIWDM-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[5372,4,"Sirius","[M + H]+",450.0574264,450.06,5.718384215,3.3733167,"C13H17N5O9P2","null","CNC1=C2C(=NC(=N1)C#C)N(C=N2)C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O","VXHPAUCJIGATDB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5377,4,"Sirius","[M + H]+",450.1983242,450.198,-0.720136473,2.8213,"C20H27N5O7","2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoic acid","CC(C(=O)NC(CO)C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)N","FFAQTFFFZLDWMD-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5386,4,"Sirius","[M + H]+",450.2710952,450.271,-0.211472647,4.5240331,"C22H35N5O5","6-amino-2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid","CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CCCCN)C(=O)O)N","JEDNMJCWXSSKIT-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5387,4,"Sirius","[M + Na]+",450.2686873,450.271,5.13627571,4.062000017,"C20H37N5O5","N-[3-[[3-[[3-[[3-(ethylamino)-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]-4-methylpentanamide","CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCC(C)C","GUAQHBCIJVXDNB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5397,1,"GNPS","[M + H]+",451.1234875,451.124,1.135998085,7.394122222,"C21H22O11","NCGC00169505-02!3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one","OCC1OC(OC2=CC3=C(C(=O)C(O)C(O3)C4=CC=C(O)C=C4)C(O)=C2)C(O)C(O)C1O","UDIXYHJHYVDNOG-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5398,1,"GNPS","[M + H]+",451.1234875,451.125,3.352676088,6.11662,"C21H22O11","NCGC00384787-01!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one","OCC1OC(C(O)C(O)C1O)C2=C(O)C=C3OC(CC(=O)C3=C2O)C4=CC(O)=C(O)C=C4","FNJRUYGFVNGXTL-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5410,4,"Sirius","[M + Na]+",451.2513655,451.25299,3.600020468,9.210549933,"C19H40O10","null","CC(CCCCCCCCCCCCCCCCCOOOOOOOOO)O","PWMLHXVRLDXDHS-UHFFFAOYSA-N","Fatty alcohols","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[5418,4,"Sirius","[M + H]+",451.3629299,451.36301,0.177373861,32.30700073,"C24H50O7","Laureth-6","CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO","OJCFEGKCRWEVSN-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5420,4,"Sirius","[M + K]+",452.0081958,452.005,-7.07029347,1.8296833,"C13H19NO10S2","null","CC(=O)OC1C(C(OC(C1OC(=O)C)OC)C(O)SC#N)OS(=O)(=O)C","FQIFIJCXPTWEAL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5421,4,"Sirius","[M + K]+",452.0643286,452.064,-0.726843987,12.85799967,"C23H15N3O5","null","C1=CC=C2C(=C1)C(=O)N(C(=N2)C=CC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4C(=O)O","BXTXCLOJDUFUOI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5423,4,"Sirius","[M + H]+",452.100795,452.10199,2.643244282,4.830216467,"C12H17N7O12","null","C1C(CC(C(C1[N+](=O)[O-])NC2C(CC(CC2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","UMJICPFUVZWWAQ-UHFFFAOYSA-N","Cyclohexylamines","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[5427,4,"Sirius","[M + H]+",452.1564594,452.15601,-0.993887044,9.594316617,"C22H21N5O6","2,9-bis(3,4-dimethoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide","COC1=C(C=C(C=C1)C2=NC(=C3C(=N2)N(C(=O)N3)C4=CC(=C(C=C4)OC)OC)C(=O)N)OC","MJHNNKCWSMFRGX-UHFFFAOYSA-N","Imidazoles","Organoheterocyclic compounds","Azoles",0,0,1]
[5430,4,"Sirius","[M + H]+",452.1987181,452.202,7.257535349,24.08483277,"C16H29N5O10","2,3,4,5-tetrakis(methylcarbamoyloxy)hexyl N-methylcarbamate","CC(C(C(C(COC(=O)NC)OC(=O)NC)OC(=O)NC)OC(=O)NC)OC(=O)NC","HZGFUQMMSIAAHT-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5442,4,"Sirius","[M + K]+",453.0187009,453.01901,0.682276004,14.8930837,"C16H18N2O7S2","null","CCOC(=O)COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)N","XIZHGVDSOMQWOF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5443,4,"Sirius","[M + H]+",453.0431733,453.043,-0.382497908,21.43600057,"C10H14N8O9P2","null","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-])N","DJDSAOUWZUSYBN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5445,4,"Sirius","[M + H]+",453.1391376,453.14001,1.925259259,11.58523357,"C21H24O11","Curculigoside B","COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O","DIZYHORWVKHYCQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5460,4,"Sirius","[M + H]+",453.4666072,453.46799,3.049476546,50.40950113,"C30H60O2","Octacosyl Acetate","CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C","HNZKNOLXYOCLIC-UHFFFAOYSA-N","Fatty alcohol esters","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[5466,4,"Sirius","[M + K]+",454.0179726,454.01999,4.443319775,1.715416717,"C20H17NO5S2","2,2-bis(benzenesulfonyl)-N-phenylacetamide","C1=CC=C(C=C1)NC(=O)C(S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3","ISPQFRIDMZLGFO-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5467,4,"Sirius","[M + H]+",454.0236544,454.02499,2.941582577,21.33266602,"C16H14F3NO7S2","null","CC1=C(SC(=C1C(=O)OC)S(=O)(=O)NC2=CC(=CC=C2)OC(F)(F)F)C(=O)OC","VCJMKVAUGBCGKB-UHFFFAOYSA-N","Sulfanilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5471,4,"Sirius","[M + K]+",454.0660599,454.06699,2.048384975,7.99494985,"C20H13N7O4","4-[6-(3-nitrophenoxy)-1-phenylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine","C1=CC=C(C=C1)N2C3=CC(=NC=C3N=C2C4=NON=C4N)OC5=CC=CC(=C5)[N+](=O)[O-]","LUPXHAHUJGMPQG-UHFFFAOYSA-N","Imidazoles","Organoheterocyclic compounds","Azoles",0,0,1]
[5473,4,"Sirius","[M + H]+",454.1469573,454.146,-2.107974088,13.87630005,"C20H19N7O6","null","C1C2=C[N+](=CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O","CSICUGSAFWNFMK-UHFFFAOYSA-O","Unassigned","Unassigned","Unassigned",0,0,1]
[5498,4,"Sirius","[M + Na]+",455.0414069,455.04099,-0.916075714,17.228833,"C13H16N6O7S2","1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(methylsulfamoyl)pyridin-2-yl]sulfonylurea","CNS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC","BCYOIXFWQAQDPZ-UHFFFAOYSA-N","Sulfonylureas","Organic nitrogen compounds","Organonitrogen compounds",0,0,1]
[5500,1,"GNPS","[M + Na]+",455.0948648,455.095,0.296992936,8.255166667,"C21H20O10","Isovitexin","O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4","MYXNWGACZJSMBT-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5505,4,"Sirius","[M + Na]+",455.1512725,455.14999,-2.817743663,12.92290038,"C18H23F3N4O5","null","C1=CC(=CC=C1CN)NC(=O)CNC(=O)CCCCCNC(=O)OC(=O)C(F)(F)F","HMTLMKBBRNHAIO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5507,4,"Sirius","[M + Na]+",455.1523797,455.15201,-0.812291261,2.827133433,"C19H28O11","Benzyl gentiobioside","C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O","LLEMMFPELBNINR-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5533,4,"Sirius","[M + K]+",456.0738477,456.07199,-4.073277993,4.573966467,"C18H19N5O5S","Oprea1_368869","CN1C2=C(N=C1SCC(=O)NC3=CC4=C(C=C3)OCCO4)N(C(=O)N(C2=O)C)C","SFWHZXFTRDGUQF-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[5534,4,"Sirius","[M + H]+",456.0707407,456.07101,0.590381748,1.164583333,"C17H17N3O10S","null","COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O","OSYAQPHHKSPWIL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5535,4,"Sirius","[M + H]+",456.0707407,456.07199,2.739164052,12.8799001,"C17H17N3O10S","[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate","CC1=C(SC(=C1C(=O)OCCOC)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-])C(=O)N","XCIDJHVMCJEJGK-UHFFFAOYSA-N","Furoic acid and derivatives","Organoheterocyclic compounds","Furans",0,0,1]
[5536,4,"Sirius","[M + Na]+",456.0748577,456.07199,-6.287752949,7.9966334,"C16H19NO13","Isoarterenol D-bitartrate","C1=CC(=C(C=C1C(CN)O)OC(=O)C(C(C(=O)O)O)O)OC(=O)C(C(C(=O)O)O)O","GKHRXZVEZGXKRY-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5541,4,"Sirius","[M + H]+",456.1823994,456.17999,-5.281617022,14.89558308,"C16H29N3O12","null","C(CC(=O)NNC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=O)N","CNVTYUSIFOAWJA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5562,4,"Sirius","[M + K]+",457.1054822,457.104,-3.242553117,14.3262502,"C18H22N6O4S","N-(2,5-dimethoxyphenyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide","CN1C=C(C(=N1)OC)C2=NN=C(N2C)SCC(=O)NC3=C(C=CC(=C3)OC)OC","YJUVYBZWMBXFAU-UHFFFAOYSA-N","Methoxybenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5571,4,"Sirius","[M + H]+",457.1915671,457.19,-3.427642774,7.101649983,"C18H32O13","null","C1C(OC(C(C1O)O)OC2CC(OCC2O)COC3C(C(C(C(O3)CO)O)O)O)CO","FMNLBCDMRQEDRW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5572,4,"Sirius","[M + H]+",457.1915671,457.19199,0.92502933,17.03616638,"C18H32O13","null","CC1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)C)O)OC3C(C(C(C(O3)C)O)O)O)O)O","PLKWDGDBKUZTFA-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5575,4,"Sirius","[M + H]+",457.2054752,457.207,3.334927068,13.15315043,"C19H24N10O4","null","C1CN(CCN(C1)C2=NC=C(C(=N2)NC3CC3)[N+](=O)[O-])C4=NC=C(C(=N4)NC5CC5)[N+](=O)[O-]","YMUPRWVXTOYBMU-UHFFFAOYSA-N","Organic nitro compounds","Organic 1,3-dipolar compounds","Allyl-type 1,3-dipolar organic compounds",0,0,1]
[5577,4,"Sirius","[M + H]+",457.2068232,457.207,0.386643249,9.966566983,"C22H32O10","null","CC=CC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O","ZPCBYJQZZRLGIS-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[5587,4,"Sirius","[M + H]+",457.261836,457.26401,4.754364989,11.91131693,"C24H40O6S","null","CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCCCCCCCCC=C","VFYYAASYJAENOH-UHFFFAOYSA-N","Benzenesulfonic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5601,4,"Sirius","[M + H]+",458.0893816,458.08899,-0.854877564,8.698783367,"C16H20N5O7PS","[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(1,3,2-oxathiaphospholan-2-yloxymethyl)oxolan-3-yl] acetate","CC(=O)OC1C(OC(C1OC(=O)C)N2C=NC3=C(N=CN=C32)N)COP4OCCS4","ZMGULDCRIPCVEV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5603,4,"Sirius","[M + H]+",458.1234279,458.125,3.431491405,16.08175048,"C26H19NO7","Oprea1_071205","CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)OC","FDJHMBKFCYGBMF-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5604,4,"Sirius","[M + H]+",458.1252784,458.125,-0.607729332,4.0628334,"C14H23N3O14","1-(4-nitrooxybutoxycarbonyloxy)ethyl 2-[2-(2-nitrooxyethoxy)ethoxycarbonylamino]acetate","CC(OC(=O)CNC(=O)OCCOCCO[N+](=O)[O-])OC(=O)OCCCCO[N+](=O)[O-]","MANTZQOJBLSZIY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5608,4,"Sirius","[M + H]+",458.1681669,458.17001,4.022637798,2.751999917,"C18H24FN5O8","null","CC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COC(CCCCO)(C(=O)O)C(=O)O)O)F)N","BBUCALCNRHSHBD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5650,4,"Sirius","[M + Na]+",459.177155,459.17599,-2.53711872,6.528483583,"C18H32N2O8S","null","CC(C)(C)OC(=O)NC(CSCC(C(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC","KIZZXWWOTFWYKT-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5675,4,"Sirius","[M + H]+",460.1813367,460.18201,1.463012429,2.034299983,"C20H29NO11","Phenyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside","CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O","PQTQIHNFBWTMFW-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5704,4,"Sirius","[M + H]+",461.2381234,461.23999,4.047021161,11.7894338,"C22H36O10","null","CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C","XRMMCMHXWZRGER-UHFFFAOYSA-N","Unassigned","Lipids and lipid-like molecules","Saccharolipids",0,0,1]
[5724,4,"Sirius","[M + H]+",462.3497188,462.354,9.259493808,38.425,"C29H48ClNO","null","CCC(CCC(C)C1CCC2C1(CCC3C2C(=NO)C=C4C3(CCC(C4)Cl)C)C)C(C)C","JXHKBMKZXPBYGT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5731,4,"Sirius","[M + K]+",463.0814559,463.07999,-3.165466079,13.83004965,"C21H17FN4O5","null","COC1=C(C=C(C=C1)NC(=O)CN2C=NC3=C(C2=O)C(=NO3)C4=CC=CC=C4F)OC","QIRUJHNHNZQILV-UHFFFAOYSA-N","Methoxybenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5732,4,"Sirius","[M + H]+",463.087102,463.08801,1.960715848,8.400316867,"C21H18O12","null","C1=CC(=CC(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O","OHNSOJDJFMWFPV-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5736,4,"Sirius","[M + H]+",463.1234875,463.125,3.265805128,11.34590047,"C22H22O11","Luteolin 3''-methyl ether 7-glucoside","COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O","GAMYVSCDDLXAQW-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5737,3,"DR","[M + H]+",463.1234875,463.128,9.743474806,9.02835,"C22H22O11","5,7,8-Trihydroxy-4'-methoxyflavone_8-O-√é¬≤-D-Glucopyranoside","COc1ccc(-c2cc(=O)c3c(O)cc(O)c(OC4OC(CO)C(O)C(O)C4O)c3o2)cc1","ICSFPIDSHAZCAQ-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5737,4,"Sirius","[M + H]+",463.1234875,463.12799,9.721882713,9.028349817,"C22H22O11","Isocoparin","COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O","KOMUHHCFAXYRPO-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5744,4,"Sirius","[M + H]+",463.2463577,463.245,-2.930829259,17.61333415,"C22H31FN6O4","null","CN(CCCC1=CN(N=N1)CC2CN(C(=O)O2)C3=CC(=C(C=C3)N4CCOCC4)F)CCO","AYSDQUDSJWBKAB-UHFFFAOYSA-N","Morpholines","Organoheterocyclic compounds","Oxazinanes",0,0,1]
[5752,4,"Sirius","[M + H]+",464.0329158,464.03101,-4.106958283,1.6865167,"C17H13N5O7S2","null","CC1=NN2C3=CC=CC=C3C(=O)NC2=C1N=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O","ORMGZFVXZOCYOL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5755,4,"Sirius","[M + H]+",464.0385919,464.04199,7.322772665,10.45685018,"C20H18NO6PS2","null","COC(=O)C1=CC=C(C=C1)S(=O)(=O)N[P+](OC2=CC=CC=C2)(OC3=CC=CC=C3)[S-]","RPRYSJPLGAQKJJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5757,4,"Sirius","[M + H]+",464.0580679,464.05801,-0.124734405,15.01400045,"C19H17N3O7S2","null","CCOC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=CC=CC=C3S(=O)(=O)C","LIHDTRCXHIMKMO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5758,4,"Sirius","[M + H]+",464.1152024,464.11401,-2.569269564,20.7361674,"C19H22N5O5PS","2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl (2-carbamoylphenyl) hydrogen phosphate","CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OC3=CC=CC=C3C(=O)N","JTTYDVWHOKNXER-UHFFFAOYSA-O","Pyrimidines and pyrimidine derivatives","Organoheterocyclic compounds","Diazines",0,0,1]
[5760,4,"Sirius","[M + H]+",464.1194223,464.12299,7.687074497,13.87713318,"C14H21N7O9S","null","CCOC(=O)CC1=NN=NN1CCONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O","MKMDAFMVJIYBBL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5787,4,"Sirius","[M + K]+",465.0807069,465.082,2.780335511,13.85356648,"C20H18N4O7","2-[3-[[3-(4-methoxyphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid","CC(C(=O)O)N1C=CC(=N1)C(=O)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)OC)[N+](=O)[O-]","CUAUNGHDCSMPAK-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5788,4,"Sirius","[M + H]+",465.1027521,465.10199,-1.638522338,4.86043345,"C21H20O12","Hirsutrin","C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O","OVSQVDMCBVZWGM-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5820,4,"Sirius","[M + H]+",465.1027521,465.10501,4.854645621,6.837466433,"C21H20O12","6-C-Glucosylquercetin","C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O","IDPMRJRWHIXCDU-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5821,4,"Sirius","[M + K]+",465.105859,465.10501,-1.825488829,7.8607666,"C22H22N2O7","ethyl 3-[(4-ethoxybenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate","CCOC1=CC=C(C=C1)C(=O)OCC2=NC3=C(C=C(C=C3)OC)[N+](=C2C(=O)OCC)[O-]","IHDXEJCUAZIEQC-UHFFFAOYSA-N","Benzodiazines","Organoheterocyclic compounds","Diazanaphthalenes",0,0,1]
[5828,4,"Sirius","[M + H]+",465.233038,465.229,-8.679536314,22.16283367,"C21H36O11","null","CC(=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)CCC=C(C)CO","RXZSWSIMCUXTEX-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[5833,4,"Sirius","[M + Na]+",465.2700063,465.26801,-4.290744167,11.6041331,"C19H43N2O7P","null","CCCCCCCCCCCCCCOP(=O)(O)OC(C(CN)N)(C(C)(O)O)O","KGBCGVXDXNKODW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5868,4,"Sirius","[M + Na]+",467.0065995,467.005,-3.424999732,21.26566568,"C16H11F3N4O4S2","null","COC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)NC(=O)C2=CSC(=N2)C3=NC=CC=N3","MDVBOROWIMFAMA-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5870,4,"Sirius","[M + H]+",467.0830734,467.086,6.265732649,13.83088378,"C18H22F2O8P2","null","CC(C)(C1=C(C=C(C=C1)OP(=O)(O)O)F)C(C)(C)C2=C(C=C(C=C2)OP(=O)(O)O)F","ZAZIHNYWPSEULH-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Stilbenes",0,0,1]
[5871,4,"Sirius","[M + H]+",467.089716,467.08701,-5.793263229,7.410800167,"C17H19N6O6PS","9-[(4aR,6R,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(2-aminophenyl)sulfanylpurin-6-amine","COC1C2C(COP(=O)(O2)O)OC1N3C4=NC=NC(=C4N=C3SC5=CC=CC=C5N)N","FJMUINLFFSKUPJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[5876,4,"Sirius","[M + H]+",467.1184021,467.11801,-0.83949664,4.83355,"C21H22O12","2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one","C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O","OSFCFXQMAHURHU-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5877,1,"GNPS","[M + H]+",467.1184021,467.12,3.420654222,3.993238888,"C21H22O12","NCGC00385598-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one","OC[C@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O","FVQOMEDMFUMIMO-UTZHSPHRSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[5899,4,"Sirius","[M + K]+",468.0340911,468.03699,6.19380105,4.527366633,"C21H11N5O6","null","C1=CC(=O)C(=CC1=O)C2=NC(=N)N(C(=N)N2C3=CC(=O)C=CC3=O)C4=CC(=O)C=CC4=O","IWIVZELFRSHNCF-UHFFFAOYSA-N","Carbonyl compounds","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5920,4,"Sirius","[M + H]+",469.0399889,469.04199,4.266368561,14.9682668,"C17H17N4O6PS2","null","C1=CC2=C(C=C1OCCNC3=CN=C(C=C3)C#N)C=C(S2)S(=O)(=O)NCP(=O)(O)O","YXZOHAUHCHLMDI-UHFFFAOYSA-N","1-benzothiophenes","Organoheterocyclic compounds","Benzothiophenes",0,0,1]
[5930,4,"Sirius","[M + H]+",469.1704377,469.172,3.329874758,6.904449967,"C22H28O11","null","COC1=CC(=CC(=C1O)OC)COCC2C(C(C(C(O2)OC3=CC(=C(C=C3)O)OC)O)O)O","CNJPHPRJIHGGNQ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[5956,4,"Sirius","[M + H]+",470.0838887,470.086,4.491288828,4.33400015,"C22H19N3O5S2","null","COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NC3=NC4=C(S3)C=C(C=C4)OC","KTUSQEUBLICKBN-UHFFFAOYSA-N","Sulfanilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5957,4,"Sirius","[M + K]+",470.0847893,470.08701,4.724121179,7.294383233,"C21H21NO9","Dimethyl 2-[[2-(2,3-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate","COC1=CC=CC(=C1OC)C(=O)OCC(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC","IEHKXSIVSLUDIS-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[5980,4,"Sirius","[M + H]+",471.1730381,471.17001,-6.426682377,5.970416767,"C20H30N4O5S2","2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid","CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)N","GXNDSFRJPOTWFV-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[5997,4,"Sirius","[M + K]+",472.1765815,472.17499,-3.370487708,11.15568338,"C20H35NO7S","null","C1CC(=O)N(C1=O)OC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O","CUKCPVSOHIATNP-UHFFFAOYSA-N","Pyrrolidones","Organoheterocyclic compounds","Pyrrolidines",0,0,1]
[5998,4,"Sirius","[M + Na]+",472.1762434,472.17499,-2.654617518,10.34431662,"C15H27N7O9","null","CC(C(C(=O)O)NC(=O)NC(CC(=O)N)C(=O)NNC(=O)C(CO)NC(=O)C(C)N)O","FUSWJBJZPPPIRQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6010,4,"Sirius","[M + H]+",472.2777174,472.28,4.833158296,4.813966883,"C18H38FN5O8","null","CC(CC(C(C(OC1C(CC(C(O1)CN)O)N)F)OC2C(C(C(C(O2)CO)O)N)O)N)N","JGRMKBIECSGUQB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6021,4,"Sirius","[M + Na]+",473.1054295,473.10699,3.298357524,6.227683517,"C21H22O11","(2R)-5,7,3'',4''-Tetrahydroxyflavanone 6-C-glucoside","C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O","FNJRUYGFVNGXTL-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6024,4,"Sirius","[M + K]+",473.1684593,473.17001,3.277257576,5.6485499,"C22H30N2O7","null","CCOC(=O)CCC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O","RLHTYLRHOIZLBD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6027,4,"Sirius","[M + H]+",473.2017378,473.203,2.667261197,6.50744985,"C22H32O11","null","CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O","DKDROENXDOYZAS-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6053,4,"Sirius","[M + H]+",474.1151888,474.11801,5.950341351,14.8980835,"C22H23N3O5S2","[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-morpholin-4-ylsulfonylbenzoate","CC1=CC=C(C=C1)NC2=NC(=CS2)COC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4","VSEHMCMFTTWAFH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6068,4,"Sirius","[M + H]+",474.2333723,474.23401,1.344652611,11.65753377,"C22H35NO10","null","CC1(OC2C(O1)C3OCC(C2OCC(COC4C5COC(O5)C6C4OC(O6)(C)C)NC)O3)C","RYKUDBVCFIKBBX-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Dioxolopyrans",0,0,1]
[6084,4,"Sirius","[M + H]+",475.1446169,475.147,5.015517303,4.743533333,"C20H26O13","null","CC(=O)OCC1C(C(C(C(O1)OC2C3COC(O3)C4C2O4)OC(=O)C)OC(=O)C)OC(=O)C","PNZBAMGMKHKURD-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6089,4,"Sirius","[M + H]+",475.2173879,475.21701,-0.795232477,10.41693318,"C22H34O11","(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol","CC(=CC=CC(=C)C=C)COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O","NDXNDFZNVKUPCJ-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6111,4,"Sirius","[M + Na]+",475.2527029,475.254,2.729336313,19.35833333,"C22H36N4O6","null","CCCNC(=O)C1C2CCC3(C1C(=O)N(C3C(=O)NCCN4CCOCC4)CCCO)O2","DVZFHUMBTGLAIF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6114,4,"Sirius","[M + H]+",475.2914963,475.29099,-1.065275822,9.90023295,"C25H38N4O5","2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid","CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N","SLNWDWMAAAPODB-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6120,4,"Sirius","[M + H]+",475.4469343,475.448,2.241389174,50.51983235,"C27H58N2O4","null","CCC(C)CCOC(C)(CC)CCOCCNC(C)(CC)CCOC(C)(C)CCOCCN","ZGCVZYHXMGNZEI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6132,4,"Sirius","[M + H]+",476.2490224,476.24899,-0.067998045,12.61523335,"C22H37NO10","null","CC(=O)OCC1C(C(C(C(O1)OCCCCCCCCN)OC(=O)C)OC(=O)C)OC(=O)C","BDWFIFUIRVVYRF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6147,4,"Sirius","[M + H]+",477.233038,477.23199,-2.19593829,12.75668335,"C22H36O11","null","CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O","RZHZQCHPJQPTGH-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[6183,4,"Sirius","[M + K]+",479.086461,479.09,7.386937736,13.85439962,"C23H16N6O4","null","CC1=C(N=NN1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5O4","HHLVUOGFAOLYSM-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6189,4,"Sirius","[M + Na]+",479.1887652,479.19,2.576798347,11.60581665,"C22H32O10","[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4S)-4-hydroxycyclohexen-1-yl]acetyl]oxyoxan-2-yl]methyl 2-[(4S)-4-hydroxycyclohexen-1-yl]acetate","C1CC(=CCC1O)CC(=O)OCC2C(C(C(C(O2)OC(=O)CC3=CCC(CC3)O)O)O)O","DSTVWMFPWBECRJ-UHFFFAOYSA-N","Unassigned","Lipids and lipid-like molecules","Saccharolipids",0,0,1]
[6193,4,"Sirius","[M + H]+",479.2835104,479.285,3.107921174,44.7930013,"C27H40ClFN2O2","null","CC1(CC(CCO1)CN2CCC(CC2)(CN(C3=CC=C(C=C3)Cl)C(=O)C4CCCCC4)F)C","PACMWBSPXJWVAF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6216,4,"Sirius","[M + H]+",481.0976667,481.09799,0.672004471,7.387633267,"C21H20O13","Telephioidin","C1=C(C(=C(C(=C1O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O","OAIHXYJZSSASMS-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6217,4,"Sirius","[M + H]+",481.0976667,481.09799,0.672004471,8.396549983,"C21H20O13","Gossypin","C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O","SJRXVLUZMMDCNG-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6243,4,"Sirius","[M + K]+",482.1436415,482.14401,0.764252987,5.9181666,"C21H25N5O6","null","C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCCCCNCCCNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]","YEBOYGHALDFMLZ-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6263,4,"Sirius","[M + K]+",482.7967899,482.793,-7.849993683,24.26716715,"C8H16Br3O4P","null","CC(C)(CBr)C(CC(CBr)Br)OP(=O)(O)O","WLTVPEKVRVQPAY-UHFFFAOYSA-N","Phosphate esters","Organic acids and derivatives","Organic phosphoric acids and derivatives",0,0,1]
[6267,4,"Sirius","[M + H]+",483.1544108,483.15399,-0.8709273,7.1486501,"C20H26N4O8S","2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[(4-isothiocyanatophenyl)methyl]amino]ethyl]amino]acetic acid","C1=CC(=CC=C1CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)N=C=S","JQAZYBNVSQMIBV-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6272,4,"Sirius","[M + Na]+",483.2200654,483.22299,6.052377599,13.29435018,"C22H36O10","null","CCCC(CCC)COC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","VJSIDEQFGRVOHX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6288,4,"Sirius","[M + H]+",484.104543,484.103,-3.187280393,3.85043335,"C15H21N3O15","[(2R,3R,4S,5R,6S)-3,6-dihydroxy-4,5-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate","C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O","XQHIJIKPDBEMSE-UHFFFAOYSA-N","Tricarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6289,4,"Sirius","[M + H]+",484.1206681,484.12201,2.771739298,21.38249918,"C20H25N3O7S2","null","CN(CC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)S(=O)(=O)C3=CC=C(C=C3)OC","XDCHYFJPQGUGHX-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6316,4,"Sirius","[M + H]+",485.2228672,485.22501,4.416070804,17.05733337,"C20H36O13","null","CC1C(OC(C(C1OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO)C","KDBWRDIEHVDFEG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6337,4,"Sirius","[M + H]+",486.1565785,486.15601,-1.169468212,18.90983277,"C16H27N3O14","null","CC1=C(OC(=O)O1)COC(=O)C(C(C)O)NC(=O)OCCCCC(CON(O)O)ON(O)O","MTGRRBQPOAGIFY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6354,4,"Sirius","[M + Na]+",487.1244507,487.12601,3.200986948,5.224366767,"C19H28O11S","null","COC1=CC=C(C=C1)OCC2C(C(C(C(O2)S)O)O)OC3C(C(C(C(O3)CO)O)O)O","WOLOUPSVRAWKLR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6374,4,"Sirius","[M + H]+",488.1680088,488.17001,4.099412006,7.107050067,"C21H30NO10P","null","CC(C)OC(=O)C(C)NP(=O)(COC)OC1=CC=C(C=C1)COCOC(=O)C=CC(=O)OC","JORHBIQRKTXSAT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6395,4,"Sirius","[M + H]+",489.1450108,489.142,-6.155300506,6.0872167,"C17H28O16","null","C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(O3)CO)O)O)C(=O)O)O)O)O)O)O)O","UWFOWPLSWUEAEV-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6400,4,"Sirius","[M + Na]+",489.1605338,489.16199,2.976919772,5.090849817,"C21H22N8O5","null","C=CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O","YXYBJHBKDKEUKD-UHFFFAOYSA-N","Pterins and derivatives","Organoheterocyclic compounds","Pteridines and derivatives",0,0,1]
[6401,3,"DR","[M + 2H]+",977.3285141,489.165,-5.918301595,4.04515,"C46H56O23","newbouldioside_C","COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)O[C@H]3OCCc3ccc(O)c(O)c3)[C@@H]2O)ccc1O","SNNPQJQGPWLOBP-CPELGWMUSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6401,4,"Sirius","[M + K]+",489.1633739,489.16501,3.344638244,4.04515,"C22H30N2O8","null","CCOC(=O)C12CC3(C4C5(C3NC1C(C5)(C2N4)C(=O)OCC)C(=O)OCC)C(=O)OCC","BIGCASGOCCJERS-UHFFFAOYSA-N","Tetracarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6405,4,"Sirius","[M + H]+",489.1939671,489.19501,2.131877837,8.233866883,"C18H28N6O10","null","C1CC(N(C1)C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)O","ZXJZGWOMAFPSJH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6418,4,"Sirius","[M + H]+",490.1519819,490.151,-2.003190853,22.571167,"C18H28N5O7PS","[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate","CCCSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC4CCCC4","JBDZVBMJDOZVID-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6435,4,"Sirius","[M + H]+",491.1422063,491.14301,1.63639507,5.69724985,"C22H18N8O6","null","CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C(=O)C3=CC=C(C=C3)C(=O)N4C=NC5=C4C(=O)N(C(=O)N5C)C","SIMVIGBGSCBCGF-UHFFFAOYSA-N","Purines and purine derivatives","Organoheterocyclic compounds","Imidazopyrimidines",0,0,1]
[6437,4,"Sirius","[M + K]+",491.1525345,491.15601,7.076236327,10.2465505,"C19H32O12","null","CC(=CCOC(=O)CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C","ACUOWVGNBQKTDW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6443,3,"DR","[M + H]+",491.1911732,491.191,-0.352530889,11.74765,"C25H30O10","(5S)-6'-O-(4\"-hydroxy_cinnamoyl)-1-O-beta-D-glucopyranosyl-geraniol-5,10-olide|sibiraglycoside_E","CC(C)=C[C@@H]1C/C(=C/CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1","WHLHCGDRQBTZMY-OMXFUFHHSA-N","Hydroxycinnamic acids and derivatives","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",0,0,1]
[6443,4,"Sirius","[M + H]+",491.1911732,491.19101,-0.332172203,11.74765015,"C25H30O10","5-Hydroxy-7,4''-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside","CC1=C2C(=C(C(=C1OC)C)OC3C(C(C(C(O3)CO)O)O)O)C(=O)CC(O2)C4=CC=C(C=C4)OC","AQXMPPOEJPDCFL-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6447,4,"Sirius","[M + H]+",491.2123025,491.21399,3.435309324,6.508283483,"C22H34O12","null","CC(=O)OCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","PFBLFTLFZZGBBP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6465,4,"Sirius","[M + H]+",492.0642159,492.064,-0.438731547,8.439333083,"C19H17N5O7S2","[2-methoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 4-methyl-3-nitrobenzenesulfonate","CC1=C(C=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=NN3C(=O)C(=NNC3=S)C)OC)[N+](=O)[O-]","HPTZUKJXRBYMGH-UHFFFAOYSA-N","Benzenesulfonic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6487,3,"DR","[M + H]+",493.1704377,493.171,1.140140033,19.40316667,"C24H28O11","4,18:15,16-Diepoxy-3,8,10,19-tetrahydroxy-6-oxo-13(16),14-clerodadien-20,12-olide_3,19-Di-Ac","CC(=O)OCC12C(=O)CC(C)(O)C3(CC(c4ccoc4)OC3=O)C1(O)CCC(OC(C)=O)C21CO1","SWXQXGCDVLZWRF-UHFFFAOYSA-N","Terpene lactones","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[6487,4,"Sirius","[M + H]+",493.1704377,493.17099,1.119863113,19.40316568,"C24H28O11","null","COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)O)O","KUIBOIUNNNMZFP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6503,3,"DR","[M + H]+",493.2068232,493.206,-1.669128113,10.96943333,"C25H32O10","Canangafruticoside_A_7-Cinnamoyl(E-)","O=CC1(/C=C/OC2OC(CO)C(O)C(O)C2O)CCC(COC(=O)/C=C/c2ccccc2)CC1O","AKCVAHDBJJSANN-MVQNEBOGSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6503,4,"Sirius","[M + H]+",493.2068232,493.20599,-1.689403651,10.9694336,"C25H32O10","null","COC1=C(C=CC(=C1)C2C(C3=C(O2)C=CC(=C3)CCCO)CO)OC4C(C(C(C(O4)CO)O)O)O","CXVRQPHVEZBNSH-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids",0,0,1]
[6505,4,"Sirius","[M + Na]+",493.2255447,493.22699,2.930383027,9.172433467,"C20H38O12","(3R,4S,6R)-2-(hydroxymethyl)-6-[8-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctoxy]oxane-3,4,5-triol","C(CCCCOC1C(C(C(C(O1)CO)O)O)O)CCCOC2C(C(C(C(O2)CO)O)O)O","WYCRHNWRWYDMPV-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6511,4,"Sirius","[M + H]+",493.2643381,493.26401,-0.665161036,12.71584982,"C23H40O11","null","C#CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O","UYDXGLBIVCUXQG-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6523,4,"Sirius","[M + Na]+",494.0435103,494.04599,5.019176454,1.830516683,"C11H23NO15P2","null","C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O)OC(=O)CN","DTYNDDFEEYDBFI-UHFFFAOYSA-N","Glycerophosphoinositol phosphates","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[6526,4,"Sirius","[M + H]+",494.1340097,494.133,-2.043368891,13.83171692,"C20H23N5O8S","null","CC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)NCCNC(=O)C2=CC=C(C=C2)NC(=O)C(C)C)[N+](=O)[O-]","GURDVSFNZIPOID-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6527,4,"Sirius","[M + H]+",494.1439057,494.14301,-1.812600769,7.239316817,"C18H27N3O11S","N-(4-Carboxybutanoyl)-L-.alpha.-glutamyl-L-.alpha.-glutamyl-L-cysteine","C(CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O)CC(=O)O","NOPNITCYQPORJT-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6569,4,"Sirius","[M + K]+",496.067221,496.064,-6.493194426,1.645399983,"C22H20ClN3O6","3-O-ethyl 6-O-propan-2-yl 4-(2-chloro-4-nitroanilino)quinoline-3,6-dicarboxylate","CCOC(=O)C1=CN=C2C=CC(=CC2=C1NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)C(=O)OC(C)C","DVWFLMQNDGIETJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6570,4,"Sirius","[M + H]+",496.0959844,496.095,-1.984248984,22.84066568,"C19H13N9O8","N-[[6-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]pyridin-2-yl]methylideneamino]-2,4-dinitroaniline","C1=CC(=NC(=C1)C=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]","ZVSKLRLKKTYGHH-UHFFFAOYSA-N","Nitrobenzenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6584,4,"Sirius","[M + H]+",496.4221166,496.42099,-2.269356096,36.05716553,"C27H53N5O3","null","CC(C)(C)N1CCOC(C1)CN2CCOC(C2)C3CN(CC(O3)CN4CCN(CC4)C)C(C)(C)C","NGPXNQWPPZBVOW-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6591,4,"Sirius","[M + H]+",497.0530421,497.05301,-0.0645404,21.39233398,"C16H20N2O12S2","3-Pyrrolidinesulfonic acid, 1,1''-(1,8-dioxo-1,8-octanediyl)bis[2,5-dioxo-","C1C(C(=O)N(C1=O)C(=O)CCCCCCC(=O)N2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O","AQRLBHCZCXPKRI-UHFFFAOYSA-N","N-acylpyrrolidines","Organoheterocyclic compounds","Pyrrolidines",0,0,1]
[6593,4,"Sirius","[M + H]+",497.0925813,497.09399,2.833830278,8.399049883,"C21H20O14","Hibiscetin 3-glucoside","C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O","FYQLKIUMCHVQQI-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6596,4,"Sirius","[M + H]+",497.1303042,497.12799,-4.655179444,10.24821675,"C23H20N4O9","3-phenoxypropane-1,2-diyl bis[(4-nitrophenyl)carbamate]","C1=CC=C(C=C1)OCC(COC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]","XPYGEPWGGGENFC-UHFFFAOYSA-N","Phenylcarbamic acid esters","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6597,4,"Sirius","[M + H]+",497.1311732,497.13199,1.642927867,5.822033183,"C24H24N4O4S2","N-(3,4-dimethoxyphenyl)-2-[4-(4-ethoxyphenyl)-5-(2-thienyl)(1,2,4-triazol-3-yl thio)]acetamide","CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)OC)OC)C4=CC=CS4","MHUFBFPDGCSUPX-UHFFFAOYSA-N","Triazoles","Organoheterocyclic compounds","Azoles",0,0,1]
[6615,4,"Sirius","[M + H]+",498.0473359,498.04401,-6.677875716,1.96419995,"C15H18FN3O11P2","null","C1=CC=C(C(=C1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)F)N","BNOJATVGWSQGAO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6618,4,"Sirius","[M + K]+",498.0844124,498.08301,-2.815578873,7.999966433,"C20H21N5O6S","null","COC1=CC=C(C=C1)NC(=O)CN2C=C(C=N2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)NOC","HIKKRSIPBALZTH-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6624,4,"Sirius","[M + Na]+",498.1548004,498.155,0.400670474,5.26591645,"C25H22FN5O4","null","COC1=CC=CC=C1C2=NN(C(=O)C=C2)CC(=O)NCCN3C(=O)C=CC(=N3)C4=CC=C(C=C4)F","WWYRQJCVZCYFJV-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6643,4,"Sirius","[M + H]+",499.0587962,499.05801,-1.575279795,21.28566692,"C18H18N4O9S2","null","CS(=O)(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]","MWVQQAAYBCVSPB-UHFFFAOYSA-N","Benzenesulfonamides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6650,4,"Sirius","[M + K]+",499.1477239,499.15201,8.586851128,4.048500067,"C23H28N2O8","null","COCCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC=CC=C2OCC3CCCCO3)OC","HHMZGBKGMWPENP-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6676,4,"Sirius","[M + H]+",500.1928449,500.194,2.30930399,9.2885498,"C27H25N5O5","null","CCC1=CC=C(C=C1)OC2=NC3=CC=CC=C3N4C2=NN(C4=O)CC(=O)NC5=C(C=C(C=C5)OC)OC","WBBXKNNYYLBEIN-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6711,4,"Sirius","[M + H]+",502.0176089,502.021,6.754884756,9.6653829,"C13H18N3O12P3","null","CC1=C2C(=C)C=[N+](C2=NC=N1)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O","ZACJQKQIRHZUJB-UHFFFAOYSA-O","Unassigned","Unassigned","Unassigned",0,0,1]
[6712,4,"Sirius","[M + K]+",502.1134843,502.11301,-0.94453637,5.27553355,"C20H22FN5O7","null","CNC(=O)OCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C4=CC=C(O4)[N+](=O)[O-])F","GNMRDAQASDGSQH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6716,4,"Sirius","[M + H]+",502.1519284,502.14999,-3.860280869,5.824533083,"C22H25F2NO10","null","CC(=O)OCC1C(C(C(C(O1)OC2C(C3=CC=CC=C3N2)(F)F)OC(=O)C)OC(=O)C)OC(=O)C","QPSQTPFOUBQMCP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6717,4,"Sirius","[M + H]+",502.1496427,502.14999,0.691633988,14.20056662,"C28H23NO8","null","CCOC(=O)C1=CC=C(C=C1)N2C(C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C2=O)C5=CC=C(C=C5)O","CWBPVMHYIUGICH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6725,4,"Sirius","[M + H]+",502.269381,502.267,-4.740442832,17.73600057,"C22H39N5O6S","N-[3-[3-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide","CCNC(=O)COCC(=O)NCCCOCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2","TWGLXSGSILQTEY-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Biotin and derivatives",0,0,1]
[6738,4,"Sirius","[M + H]+",502.3711436,502.37201,1.724610414,33.2349996,"C23H47N7O5","6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid","CC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N","CRAUAQABCBVDOI-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[6743,4,"Sirius","[M + K]+",503.0013366,502.99899,-4.665218115,21.26733398,"C16H20N2O8S3","null","C1=CC(=CC(=C1)S(=O)(=O)NCCO)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)NCCO","UYPBWZBJYRYHNG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6746,4,"Sirius","[M + K]+",503.0851236,503.08701,3.749649588,5.325899767,"C24H20N2O8","methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate","COC(=O)C1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)C(=O)OC)O)O","FWMUPAKLGGSSQS-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6748,4,"Sirius","[M + H]+",503.1242754,503.121,-6.510107906,5.754816683,"C17H26O17","null","C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)O","JWKFSRRYMPPWNX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6759,4,"Sirius","[M + H]+",503.248688,503.25,2.606982613,7.21744995,"C24H38O11","Eriojaposide A","CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C","FFYPJOJFUJFYAT-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6767,4,"Sirius","[M + H]+",504.171166,504.168,-6.279629013,4.065350083,"C21H29NO13","null","COC1=C(C=CC(=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O","FSDDEQSCUYIRHH-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6768,4,"Sirius","[M + H]+",504.1922954,504.189,-6.535953779,17.05650025,"C18H33NO15","null","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)N","UVUBJZGJGXHUNG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6769,4,"Sirius","[M + H]+",504.2347268,504.23099,-7.410841606,26.2344991,"C18H33N9O6S","null","CSCCC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)CNC=O","YENNEMVXPIEJIP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6783,4,"Sirius","[M + H]+",505.1340522,505.13501,1.896110903,17.15533243,"C24H24O12","null","C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O","OYBPBRAHYSHCOA-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6784,3,"DR","[M + H]+",505.1340522,505.135,1.876314253,12.5489,"C24H24O12","8-C-√é¬≤-D-Glucopyranosyl-4',5,7-trihydroxy-3'-methoxyflavone_6''-O-Ac","COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(COC(C)=O)C(O)C(O)C4O)c3o2)ccc1O","BKIUKNJBJHJNMP-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[6785,4,"Sirius","[M + Na]+",505.1375175,505.138,0.955184524,4.066183217,"C15H30O17","null","CCC1(C(C(C(C(C1(O)O)(O)O)(O)O)(O)O)(C)O)CC(C(C)(C(O)(O)O)C(O)(O)O)(O)O","DEEZSIWOSZTZNF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6794,4,"Sirius","[M + Na]+",505.2619302,505.26199,0.11842569,13.8342336,"C22H42O11","(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","CCCCCCCCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O","COLRFSWMIVXCQT-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6815,4,"Sirius","[M + H]+",506.0142412,506.01801,7.447869296,7.954649867,"C11H17N5O12P2S","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethanesulfonic acid","C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(C(P(=O)(O)O)S(=O)(=O)O)O)O)O)N","ZYQPIUQDHASRSB-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6821,4,"Sirius","[M + K]+",506.144568,506.147,4.804857087,9.686316933,"C18H28F3N5O4S","null","CC1(CN(CCN1S(=O)(=O)C)C2=NC(=CC(=N2)C(F)(F)F)CNC(=O)OC(C)(C)C)C","FRTQFUXKCTWCNI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6863,4,"Sirius","[M + K]+",507.8155376,507.81299,-5.016823221,20.65149943,"C13H14Br3NO3","null","COC(=O)C1=C(C(=CC(=C1)Br)Br)NC(=O)CCCCBr","IAEYBLPIYGJVEL-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6873,4,"Sirius","[M + K]+",508.1943397,508.194,-0.668445515,7.624483233,"C23H35NO9","null","CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCC(C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O","SABNRCDKRZPCPO-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6876,4,"Sirius","[M + H]+",508.2388516,508.23901,0.311617166,6.50994975,"C22H37NO12","null","CCOCCOCCOCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C","MRECRDKNFWGALK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6882,4,"Sirius","[M + H]+",508.4320125,508.431,-1.991507206,49.92700195,"C26H57N3O6","null","CCC(COC(C)COCC(COCC(CC)OCC(CC)N)OCC(CC)OCC(CC)N)N","BBPGJIULGLSGCS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6895,4,"Sirius","[M + H]+",509.0968215,509.099,4.279175563,13.8560669,"C20H28O9S3","null","CCCCCCCC1=C(C(=C(C2=CC=CC(=C21)CCC)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O","JRGDNXZQZMEXQT-UHFFFAOYSA-N","Naphthalene sulfonic acids and derivatives","Benzenoids","Naphthalenes",0,0,1]
[6901,4,"Sirius","[M + H]+",509.2017378,509.202,0.514836941,7.012899783,"C25H32O11","(2S,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)OC4C(C(C(C(O4)CO)O)O)O)CO)O","WGTYXIDAEFJHPD-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids",0,0,1]
[6916,4,"Sirius","[M + H]+",509.4047948,509.40399,-1.579791316,34.21266683,"C27H56O8","ACMC-20lwdm","CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO","RKVQJLPCUPYDCX-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6921,4,"Sirius","[M + Na]+",510.1207006,510.11899,-3.353413681,11.67553303,"C19H20F3N5O7","null","C1C(C(OC1N2C=CC(=NC2=O)NCC3=C(C=C(C=C3)CNC(=O)C(F)(F)F)[N+](=O)[O-])CO)O","DSRPKROXMQTENF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6924,4,"Sirius","[M + H]+",510.1969868,510.198,1.985872152,13.85690002,"C24H31NO11","[(2R,3S)-3-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxy-3-(phenylmethoxycarbonylamino)propyl] acetate","CC(=O)OCC(C(C1C(C2C(O1)OC(O2)(C)C)OC(=O)C)NC(=O)OCC3=CC=CC=C3)OC(=O)C","AKRIPXJZOUHECY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6932,4,"Sirius","[M + H]+",510.2908872,510.29199,2.161123478,14.9707662,"C23H43NO11","null","CCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC)NC(=O)C)O)O","UORKFNAQVBFGHS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6936,4,"Sirius","[M + Na]+",511.0635647,511.05899,-8.951436311,20.51066692,"C26H16O10","null","C1=CC2=C(C=CC(=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)C=C1OC4=CC(=C(C=C4)C(=O)O)C(=O)O","YFCHBDXKAQVUFZ-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[6969,4,"Sirius","[M + K]+",513.0946257,513.09198,-5.156315248,2.053349933,"C27H22O8","null","COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC4=C3C(CC(=O)O4)C5=C(C=C(C=C5)OC)OC)O","PVHLYQUJYWJHOX-UHFFFAOYSA-N","Pyranoisoflavonoids","Phenylpropanoids and polyketides","Isoflavonoids",0,0,1]
[6970,4,"Sirius","[M + K]+",513.1009876,513.10303,3.980498809,12.05588378,"C23H27N2O5PS","N-[3-[(benzylamino)-phenoxyphosphoryl]oxypropyl]-4-methylbenzenesulfonamide","CC1=CC=C(C=C1)S(=O)(=O)NCCCOP(=O)(NCC2=CC=CC=C2)OC3=CC=CC=C3","ZPCUSBMAFCAAMF-UHFFFAOYSA-N","Toluenes","Benzenoids","Benzene and substituted derivatives",0,0,1]
[6971,4,"Sirius","[M + H]+",513.1661402,513.16498,-2.260840169,15.69446717,"C16H32O18","2-hydroperoxy-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydroxyhexadecanoic acid","C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O)OO)O)O)O)O)O)O)O)O)O)O)O)O)O)O","MUECBPLLNZHCMT-UHFFFAOYSA-N","Fatty acids and conjugates","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[6978,3,"DR","[M + H]+",513.2846796,513.28,-9.117090087,24.61916667,"C30H40O7","Deformylcalbistrin_A_Deformylcalbistrin_A","CC(=O)C1(C)C2C(=CC(C)CC2OC(=O)C(C)C(O)/C(C)=C\\C=C\\C(C)=C\\C=C\\C(=O)O)C=CC1(C)O","FOSKFWGVTULUAP-GHTROXLTSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6978,3,"DR","[M + 2H]+",1025.546827,513.28,5.74433058,24.61916667,"C56H80O17","Pregnane-3,8,12,14,17,20-hexol_12,20-Dibenzoyl,_3-O-[√é¬≤-D-oleandropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranoside]","COC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6(O)C5CC(OC(=O)c5ccccc5)C5(C)C(O)(C(C)OC(=O)c7ccccc7)CCC65O)C4)CC3OC)CC2OC)OC(C)C1O","VZGGGMIRGIFXFK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[6978,4,"Sirius","[M + K]+",513.2824264,513.28003,-4.668858829,24.61916707,"C25H46O8","null","CCCCCCCCCCCCOC1=C(C(OC1=O)C(CO)O)OCC(COCCCC)O","VTBBVYFOTHFGFI-UHFFFAOYSA-N","Glycerol ethers","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[7000,4,"Sirius","[M + K]+",514.1123414,514.11298,1.242154983,3.8252833,"C24H21N5O6","Oprea1_009229","CC(=O)NC1=CC(=CC=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)NC3=CC=CC(=C3)NC(=O)C","FDFGPVPQIPEQMX-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7010,4,"Sirius","[M + Na]+",514.2847313,514.28198,-5.349734401,24.4293335,"C21H41N5O8","N2''-Acetylgentamicin C1a","CC(=O)NC1CCC(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN","RLGSXXMFPPOROB-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[7045,4,"Sirius","[M + K]+",516.1531436,516.15503,3.654746908,9.030017083,"C26H27N3O6","null","CCNC(=O)COC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC(=CC=C3)OC","VBRLAWICEHNQLS-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7046,4,"Sirius","[M + K]+",516.1655198,516.16699,2.848233282,4.1377833,"C22H28FN5O6","1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-[[(2R)-2,3,3-trihydroxypropyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one","COC1=CC(=C(C(=C1)OC)F)N2CC3=CN=C(N=C3N(C2=O)C4CCCC4)NCC(C(O)O)O","PFHQCZNASOMOIH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7047,4,"Sirius","[M + Na]+",516.1653651,516.16699,3.148035484,4.0670166,"C25H24FN5O5","(4-fluorophenyl)methyl-hydroxy-(imidazol-1-ylmethyl)-N-(2-methoxyethyl)-oxo-[?]carboxamide","COCCNC(=O)C1=C(C2=NC=C(C3=C2N(C1=O)CC(O3)CN4C=CN=C4)CC5=CC=C(C=C5)F)O","ATWVAWUOMAXXNK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7057,4,"Sirius","[M + H]+",516.3180454,516.31799,-0.107321459,11.59024963,"C27H41N5O5","2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid","CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N","JLEBTBCHEDUKBO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7088,4,"Sirius","[M + H]+",518.1841307,518.18201,-4.092546555,3.334750117,"C18H27N7O11","null","CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O","BONOOBOCLJJCIN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7103,4,"Sirius","[M + H]+",518.3145998,518.31799,6.540687503,8.300950117,"C26H47NO7S","null","CC(CC(CNCCS(=O)(=O)O)O)C1CC(C2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O","XHOLLRGYVCYUCQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7117,4,"Sirius","[M + H]+",519.1672976,519.16602,-2.460835168,2.0575166,"C20H31N4O8PS","null","CCC(C)(O)P(=O)(O)OC(CC)(CC)CC1C(C(C(O1)N2C=C3C=NC(=O)NC3=NC2=S)O)O","KJQCLBDNACGQOU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7119,4,"Sirius","[M + Na]+",519.1897258,519.19202,4.418873772,7.5513499,"C23H28N8O3S","null","CCN1C(=CC2=C3C(=C(N=C21)NC4=NN(C(=C4)C)S(=O)(=O)C)N=CN3C)C(=O)N(C5CC5)C6CC6","SZQMQENXWOSKTN-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Pyrrolopyridines",0,0,1]
[7128,3,"DR","[M + 2H]+",1037.5527,519.281,1.948532682,20.84316667,"C50H84O22","Cholestane-3,16,22,26-tetrol_22-Ketone,_3-O-[√é¬≤-D-xylopyranosyl-(1√¢‚Ä†‚Äô2)-√é¬±-L-rhamnopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-glucopyranoside],_26-O-√é¬≤-D-glucopyranoside","CC(CCC(=O)C(C)C1C(O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C)COC1OC(CO)C(O)C(O)C1O","NMKPAERQRHRSRV-UHFFFAOYSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[7128,4,"Sirius","[M + H]+",519.2799882,519.28101,1.967790041,20.8431661,"C25H42O11","null","CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)CCC3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O","XTPQCRPHXZBRMP-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[7130,4,"Sirius","[M + H]+",519.303324,519.30603,5.210892698,17.7168335,"C24H46N4O4S2","null","CC(C)(C)C(=O)NC(CSSCC(C(=O)NC(C)(C)C)NC(=O)C(C)(C)C)C(=O)NC(C)(C)C","YKQVWJGVHGNMOU-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7137,4,"Sirius","[M + H]+",520.1965929,520.19397,-5.042134571,11.05743307,"C29H29NO8","null","CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CC=CC=C4OC)O","VCDWZQKEIHDTHR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7143,1,"GNPS","[M + H - H2O]+",521.2011895,521.202,1.555005545,6.723825,"C26H34O12","NCGC00385271-01_C26H34O12_beta-D-Glucopyranoside, 2-methoxy-4-[(2R,3R,4S)-tetrahydro-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenyl","COC1=C(O)C=CC(=C1)C[C@@]2(O)CO[C@H]([C@H]2CO)C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=C3)OC","OXHVZEZYYQQCRJ-CKVJHJBGSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7150,4,"Sirius","[M + H]+",521.3333611,521.33398,1.187093157,9.839966833,"C27H44N4O6","2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid","CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)N","JCHNKLSKQGERQX-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7152,4,"Sirius","[M + Na]+",521.4540285,521.45599,3.761652062,49.13149822,"C31H62O4","2,3-dihydroxypropyl octacosanoate","CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O","BQMPZRKQANYIQU-UHFFFAOYSA-N","Monoradylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[7177,1,"GNPS","[M + H]+",523.2173879,523.218,1.169860364,8.99153,"C26H34O11","(7R,8S)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-glucopyranoside","OCCCC1=CC(OC)=C2C([C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C4=CC=C(O)C(OC)=C4)O2)=C1","VTKHRLZMWODHJA-KUCLMONLSA-N","Unassigned","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids",0,0,1]
[7194,4,"Sirius","[M + H]+",523.3476738,523.34601,-3.17915866,13.74324952,"C26H50O10","null","CCCCCCCCCCCCCCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O","AYXXYNOUNGNTMR-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[7207,4,"Sirius","[M + H]+",524.1762514,524.17603,-0.422316145,10.66649983,"C24H29NO12","null","COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3CC(C(C(C3=CC#N)O)O)O)CO)O)O)O","CBOPADRWTASPKQ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7217,4,"Sirius","[M + H]+",525.1966525,525.19702,0.699805951,15.39476623,"C25H32O12","(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]oxane-3,4,5-triol","C1=CC(=CC=C1CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O","DXXMRXFPDRZXQF-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[7219,4,"Sirius","[M + H]+",525.233038,525.23401,1.850657005,9.667050167,"C26H36O11","2-[4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)COC3C(C(C(C(O3)CO)O)O)O)O","DRLPXFRWJUZTMG-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7254,4,"Sirius","[M + Na]+",526.2312392,526.22803,-6.098413268,7.472033183,"C29H33N3O5","3,4-dimethoxy-N-[2-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide","COC1=C(C=C(C=C1)C(=O)NCCC2=NC3=CC=CC=C3N2CCCCOC4=CC=CC=C4OC)OC","KVPOCGMUMNLNKT-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7269,4,"Sirius","[M + H]+",527.1182392,527.11798,-0.491757083,12.59784953,"C21H27N4O6PS2","null","CCOP(=O)(CC1=CSC(=N1)NC(=O)C2=C3C=CC(=CC3=NN2CC4CC4)S(=O)(=O)C)OCC","BGQPAAHWYMNIHW-UHFFFAOYSA-N","Indazoles","Organoheterocyclic compounds","Benzopyrazoles",0,0,1]
[7271,4,"Sirius","[M + H]+",527.1653694,527.164,-2.597673589,10.5042338,"C18H30N4O12S","null","CC(C1C(C(C(C(O1)O)O)O)O)SC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)N=[N+]=[N-])C(=O)O","JZLCJPQEOTZNNR-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7277,4,"Sirius","[M + K]+",527.2253055,527.22498,-0.617345559,13.87880045,"C24H40O10","(3,4,5-triacetyloxy-6-decoxyoxan-2-yl)methyl acetate","CCCCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C","VEQLMKYUFBTODC-UHFFFAOYSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[7282,3,"DR","[M + 2H]+",1053.599257,527.305,3.287854278,14.41338333,"C55H88O19","3,8,12,14,17-Pentahydroxypregn-5-en-20-one_12-O-(3,4-Dimethyl-2E-pentenoyl),_3-O-[√é¬±-L-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬±-L-diginopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-digitoxopyranoside]","COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(=O)/C=C(/C)C(C)C)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)CC3OC)CC2OC)OC(C)C1O","FFSPKTFVSCKETR-RRAHZORUSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[7282,4,"Sirius","[M + H]+",527.3062029,527.30499,-2.3002096,14.41338298,"C24H46O12","null","C#COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO","FFQPRBBAQPINQG-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[7290,4,"Sirius","[M + Na]+",528.0583725,528.05499,-6.405605598,1.888783383,"C22H21NO9P2","null","C1=CC=C(C=C1)CC(=O)OC2=CC=C(C=C2)C3OP(=O)(C(P(=O)(O3)O)(CC4=CN=CC=C4)O)O","DSJGKBXUAUVCRH-UHFFFAOYSA-N","Unassigned","Benzenoids","Phenol esters",0,0,1]
[7303,4,"Sirius","[M + H]+",528.3140227,528.31702,5.673389057,2.421766667,"C23H41N7O7","null","CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)N","ZEXGREBIGXOOIJ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7304,4,"Sirius","[M + H]+",528.3391748,528.33801,-2.2046114,13.83756713,"C25H45N5O7","null","CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C","KUFNJYRQGCNUFY-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7312,4,"Sirius","[M + H]+",529.249082,529.25,1.734605574,0.423833333,"C22H40O14","null","CC1C(C(C(OC1OC)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COC)O)O)O)C)O)O","MLBLEEWOOMOJCZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7315,3,"DR","[M + H]+",529.3007236,529.3,-1.367103722,20.251,"C27H44O10","1-O-(12-Oxo-10,15-phytodienoyl)glycerol_3-O-√é¬≤-D-Galactopyranoside","CC/C=C/CC1C(=O)C=CC1CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O","AABZWWBXDMYGEW-XVNBXDOJSA-N","Eicosanoids","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[7315,4,"Sirius","[M + H]+",529.3007236,529.29999,-1.385996625,20.25100098,"C27H44O10","9-[9-(8-carboxyoctanoyloxy)-9-oxononanoyl]oxy-9-oxononanoic acid","C(CCCC(=O)O)CCCC(=O)OC(=O)CCCCCCCC(=O)OC(=O)CCCCCCCC(=O)O","AGZZLTXMYJWSII-UHFFFAOYSA-N","Hexacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7327,4,"Sirius","[M + H]+",530.1802912,530.18103,1.393501386,7.129550167,"C22H31N3O10S","[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:5'',3''-d]pyran-3a-yl]methyl 4-(4-nitrophenyl)piperazine-1-sulfonate","CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-])C","GLXAVIGZORELLZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7394,3,"DR","[M + H]+",533.2017378,533.204,4.242571323,11.0539,"C27H32O11","Benzyl_alcohol,_BAN,_INN,_USAN_O-[5-O-E-Cinnamoyl-√é¬≤-D-apiofuranosyl-(1√¢‚Ä†‚Äô3)-√é¬≤-D-glucopyranoside]","O=C(/C=C/c1ccccc1)OCC1(O)COC(OC2C(O)C(CO)OC(OCc3ccccc3)C2O)C1O","MHNSACWVEAXCGK-VAWYXSNFSA-N","Cinnamic acid esters","Phenylpropanoids and polyketides","Cinnamic acids and derivatives",0,0,1]
[7394,4,"Sirius","[M + H]+",533.2017378,533.20398,4.205062385,11.05390015,"C27H32O11","(3E)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]oxolan-2-one","COC1=C(C=C(C=C1)CC2COC(=O)C2=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC","LRBGFMPMOJKXAX-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7404,4,"Sirius","[M + H]+",534.1619387,534.164,3.858934709,7.978149917,"C26H23N5O8","null","CC(C)(C)C(=O)NC1=CC=C(C=C1)C(=O)NN=CC2=C(C=CC(=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]","PUKKBSIELCCOLZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7410,4,"Sirius","[M + Na]+",534.3149688,534.31201,-5.53755099,6.446333317,"C26H45N3O7","null","CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)OC)C(=O)NC(CC(C)C)C(=O)C1(CO1)C","ZNWQZHCVUPOFSX-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7473,4,"Sirius","[M + H]+",535.2663442,535.26703,1.281252088,39.9608317,"C28H34N6O5","null","CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=O)NC3=C(C=NN23)C4=NOC(=N4)C(C)(C)C5=CC=C(C=C5)OC","AWVZRSBABOAJHI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7474,4,"Sirius","[M + Na]+",535.2724948,535.27301,0.962409818,12.76335042,"C23H44O12","null","CC1C(C(C(OC1OC(CO)C(COC2C(C(C(C(O2)C)O)O)O)OC(C)C(C)C)CO)OC)O","WOMQFIRPFOWSTO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7484,4,"Sirius","[M + H]+",536.1033174,536.10101,-4.304080681,5.226866667,"C18H26N5O8PS2","null","CC(=O)SCCOP(=O)(OCCSC(=O)C)OC1CC(OC1CO)N2C=NC3=C(N=CN=C32)N","VPZOJXALAVCDCU-UHFFFAOYSA-N","Unassigned","Nucleosides, nucleotides, and analogues","Ribonucleoside 3'-phosphates",0,0,1]
[7487,4,"Sirius","[M + Na]+",536.1751808,536.16998,-9.699953735,11.0607666,"C24H27N5O8","null","CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C2=CC=C(C=C2)C(=N)N","QBWHJWPEPUVAAP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7502,3,"DR","[M + H]+",537.1966525,537.198,2.508453121,10.06326667,"C26H32O12","Adoxosidic_acid_10-O-(4-Hydroxy-Z-cinnamoyl),_Me_ester","COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)CCC12","COQOXCPEJJIULA-RUDMXATFSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[7502,4,"Sirius","[M + H]+",537.1966525,537.198,2.508453121,10.06326702,"C26H32O12","(2S,3R,4S,5S,6R)-2-[4-[3a-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O","ORRYWOBRSQRASU-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7504,4,"Sirius","[M + H]+",537.2092232,537.21198,5.131613037,9.101799517,"C26H28N6O7","null","CCCNC1=C(C(=C(C(=N1)NC2=CC=C(C=C2)OC)C(=O)OCC)C)N=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O","PQUOOWFBERDULK-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7524,4,"Sirius","[M + K]+",538.1163983,538.117,1.118195485,7.1303833,"C16H25N11O4S2","null","C(CSC1=NC(=NC(=N1)NCCNC2=NC(=NC(=N2)NCCN)SCCC(=O)O)N)C(=O)O","SYJXZTNGNPKZFP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7533,4,"Sirius","[M + H]+",538.2858018,538.28601,0.386753503,5.760083517,"C24H43NO12","null","CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OCCCCCCCCC(=O)OC)NC(=O)C)O)O)O","FLXXVWFYPZCWQK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7539,4,"Sirius","[M + K]+",539.106253,539.10199,-7.90753527,10.4838501,"C24H24N2O10","null","CC(=O)OC1=C(C=C(C=C1)NC(=O)CCC(=O)NC2=CC(=C(C=C2)OC(=O)C)OC(=O)C)OC(=O)C","ISFCWQCUXFGLLY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7549,4,"Sirius","[M + H]+",539.3003297,539.30499,8.641336695,10.74068298,"C32H42O7","null","CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C(C=C5C4(C(=O)C=CC5)C)OC(=O)C)C)COC(=O)C","FRBHDDXZYFMWFN-UHFFFAOYSA-N","Steroid lactones","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[7563,1,"GNPS","[M + NH4]+",540.2439349,540.244,0.120486299,10.22263889,"C26H34O11","NCGC00169787-02!(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COC1=CC2=C(C=C1O)C(C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)C2)C4=CC(OC)=C(O)C=C4","AHYOMNWKYGMYMB-CIEFDVMPSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7564,1,"GNPS","[M + NH4]+",540.2439349,540.244,0.120486299,11.0708875,"C26H34O11","NCGC00169315-02!2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol","COC1=C2OC(C(CO)C2=CC(CCCO)=C1)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(OC)C=C3","RWEVZSYWIIZZFV-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","2-arylbenzofuran flavonoids",0,0,1]
[7585,4,"Sirius","[M + Na]+",541.07176,541.07001,-3.234416929,20.61916707,"C20H23O14P","null","CC(=CC(=C(C(=O)O)C(C=C(C)C(=O)O)(C=C(C)C(=O)O)C=C(C)C(=O)O)OP(=O)(O)O)C(=O)O","OGFSWLYVIKKARH-UHFFFAOYSA-N","Pentacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7588,4,"Sirius","[M + H]+",541.2081606,541.20801,-0.278295955,11.98050028,"C30H28N4O6","N-[3-[(2,6-dimethoxybenzoyl)amino]-4-phenyldiazenylphenyl]-2,6-dimethoxybenzamide","COC1=C(C(=CC=C1)OC)C(=O)NC2=CC(=C(C=C2)N=NC3=CC=CC=C3)NC(=O)C4=C(C=CC=C4OC)OC","AEDUEHXZEWSWJV-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7602,4,"Sirius","[M + H]+",541.9417667,541.93701,-8.777248854,17.40450033,"C16H13Br2N7O5","N-(2,6-dibromo-4-nitrophenyl)-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide","CC1=C(C(=NN1CN2C=CC(=N2)C(=O)NC3=C(C=C(C=C3Br)[N+](=O)[O-])Br)C)[N+](=O)[O-]","VETJPOKUUDFUEC-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7609,4,"Sirius","[M + H]+",542.1921762,542.19202,-0.288097195,10.94113363,"C30H27N3O7","null","CC1=CC(=CC(=C1)N2C(=O)C(=CC3=CC(=C(C(=C3)OC)OCC4=CC=C(C=C4)[N+](=O)[O-])CC=C)C(=O)NC2=O)C","UMRDEBWEZCRJBF-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7613,4,"Sirius","[M + H]+",542.2649472,542.26099,-7.297629874,9.6678833,"C32H35N3O5","null","CN1C=C(C2=CC=CC=C21)C(CC(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C6=CC(=C(C=C6)OC)OC","INLKALSIKIMPHG-UHFFFAOYSA-N","Tryptamines and derivatives","Organoheterocyclic compounds","Indoles and derivatives",0,0,1]
[7626,4,"Sirius","[M + H]+",543.1649584,543.16803,5.654949906,16.57490032,"C31H26O9","null","CCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC(=O)OC3=CC=C(C=C3)C(=O)OC4=CC=C(C=C4)OCC","WAUNBUFYDVVDBV-UHFFFAOYSA-N","Unassigned","Phenylpropanoids and polyketides","Depsides and depsidones",0,0,1]
[7639,4,"Sirius","[M + Na]+",544.1618563,544.16101,-1.555297025,5.970166517,"C18H31N7O7S2","null","CC(=O)NCC(C=O)N(CNC(=O)C)C(=O)C(CS)NC(=O)CNC(=O)C(CS)NC(=O)CN","FIZGRZYGNGOGAN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7649,4,"Sirius","[M + H]+",544.3340894,544.33301,-1.982977296,14.20223287,"C25H45N5O8","null","CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)N","LMEFYPBECRVLEK-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7680,4,"Sirius","[M + H]+",546.1777079,546.177,-1.296121953,4.068683367,"C18H31N3O16","null","C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)(N=[N+]=[N-])O)O)O)O","XWVJSQXGASZUFL-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[7710,4,"Sirius","[M + Na]+",547.4306077,547.43201,2.561684327,51.18716633,"C28H56N6O3","null","CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N","CQQYPKNKDJAIOC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7724,4,"Sirius","[M + H]+",549.0420835,549.04102,-1.936962743,22.54733277,"C26H16N2O8S2","null","C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])SSC3=CC=C(C=C3)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]","QRXDYGCBLAJLLO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7725,4,"Sirius","[M + H]+",549.0874959,549.08899,2.720979708,9.262917067,"C24H20O15","null","C1=C(OC(=C1)C(=O)OCCCOC(=O)C2=CC=C(O2)C(=O)OCCCOC(=O)C3=CC=C(O3)C(=O)O)C(=O)O","KQZMWMAURVAHMF-UHFFFAOYSA-N","Hexacarboxylic acids and derivatives","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[7749,4,"Sirius","[M + H]+",550.1407485,550.14099,0.439003827,10.50628357,"C24H28N3O8PS","null","CN(C(CNC(=O)P(=O)(O)O)CNS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)OCC3=CC=CC=C3","JRYMRDWYQCDQAM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7759,4,"Sirius","[M + H]+",550.2871392,550.28699,-0.271145789,2.324583433,"C26H39N5O8","null","CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)O)N","ZEDNNHBTXOSMFC-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7909,4,"Sirius","[M + H]+",551.1395315,551.14001,0.868178668,9.317032883,"C25H26O14","Syringetin 3-(6''''-acetylglucoside)","CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)OC)O)O)O","IOLRVMUSXRTPCM-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[7913,4,"Sirius","[M + H]+",551.2123025,551.21301,1.283482043,7.64966685,"C27H34O12","null","COC1=C(C=C(C=C1)C(C2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC","QLDWABBVTIFKNV-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7916,4,"Sirius","[M + H]+",551.3035175,551.30402,0.911395495,15.5112498,"C22H42N6O10","(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide","C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C=CC(O3)CN)N)N","SILQZKFJXSKVQS-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7919,3,"DR","[M + H]+",551.4247423,551.425,0.467247586,44.443,"C40H54O","Chlorobactene_1',2'-Dihydro,_1'-hydroxy","C/C(=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)CCCC(C)(C)O","RIDGLTKNIODKLC-AJRCZOPPSA-N","Triterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[7919,4,"Sirius","[M + H]+",551.4247423,551.42499,0.449112761,44.4430013,"C40H54O","(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol","CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C","UNJKJDIRJWIHLL-UHFFFAOYSA-N","Triterpenoids","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[7923,4,"Sirius","[M + H]+",552.0588557,552.06,2.072723979,5.304100033,"C18H21N3O13S2","null","C=CCSSCCC(=O)OC1=CC=CC=C1C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]","FLEKJJRUEVZWCS-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7924,4,"Sirius","[M + K]+",552.0892366,552.08801,-2.221743595,21.38416748,"C19H24N5O10P","null","COC1=C(C(=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COP(=O)(O)O)O)O)O)OC","ZXLAHGUNRLSXPE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7938,4,"Sirius","[M + H]+",553.2279526,553.22699,-1.739958493,8.980699667,"C27H36O12","null","COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O","YGRWFPJAWHTYSP-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[7939,4,"Sirius","[M + H]+",553.2279526,553.22998,3.664674861,2.2727,"C27H36O12","(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol","CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O","XMTDILIMBUGKIB-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[7954,4,"Sirius","[M + K]+",554.1106271,554.112,2.477585759,4.1156334,"C23H25N5O7S","null","CC(C)(C)N(C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NC(=N2)OC)OC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]","UTLSDFMWSSJALP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7955,4,"Sirius","[M + H]+",554.1100223,554.112,3.56917735,9.396316533,"C18H23N3O17","null","C1=C(C=C(C(=C1[N+](=O)[O-])OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-])[N+](=O)[O-]","QDEVETODJULAFA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7959,4,"Sirius","[M + H]+",554.2232016,554.22302,-0.327593755,10.11465047,"C26H35NO12","null","CCNC(=O)CC(C)C1=C(C=C(C=C1)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O","PORVKLLNPODMAZ-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7965,4,"Sirius","[M + H]+",554.3184393,554.31598,-4.436704134,15.48118287,"C26H43N5O8","(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid","CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(C)C)N","YDDIAAZNFLLMES-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[7983,4,"Sirius","[M + Na]+",556.0931081,556.09399,1.585926149,4.092233283,"C22H23N5O7S2","Oprea1_067381","COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4","NMEDATZKKJGOBU-UHFFFAOYSA-N","Anilides","Benzenoids","Benzene and substituted derivatives",0,0,1]
[7989,1,"GNPS","[M + NH4]+",556.2388495,556.239,0.27051681,6.523616667,"C26H34O12","2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O","AWTYKUNFPBFFHC-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[8001,4,"Sirius","[M + Na]+",557.0901734,557.09003,-0.257380302,10.81453348,"C24H22O14","Kaempferol 3-(6''''-malonylglucoside)","C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O","XEXCLTHHXIWUHO-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[8007,3,"DR","[M + H]+",557.1653523,557.166,1.162425561,14.62033333,"C28H28O12","6-(2,4-Dihydroxy-6-methylphenyl)-4-methoxy-2H-pyran-2-one_2'-O-[4-Hydroxy-E-cinnamoyl-(√¢‚Ä†‚Äô2)-√é¬≤-D-glucopyranoside]","COc1cc(-c2c(C)cc(O)cc2OC2OC(CO)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1","AVKZBTISTJWNNL-VMPITWQZSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8007,4,"Sirius","[M + Na]+",557.1629444,557.16602,5.520078199,14.62033285,"C26H30O12","null","COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O","IVYAOUHUAWZJDB-UHFFFAOYSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[8010,3,"DR","[M + H]+",557.2017378,557.203,2.265163684,12.48578333,"C29H32O11","Aloesinol_7-Me_ether,_2''-O-(4-hydroxy-E-cinnamoyl)","COc1cc(C)c2c(=O)cc(CC(C)O)oc2c1C1OC(CO)C(O)C(O)C1OC(=O)/C=C/c1ccc(O)cc1","OUGNWRCWQLUXHX-RMKNXTFCSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8010,4,"Sirius","[M + H]+",557.2017378,557.203,2.265163684,12.48578288,"C29H32O11","[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate","CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC","OUGNWRCWQLUXHX-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8021,4,"Sirius","[M + K]+",558.1061934,558.104,-3.930077548,1.935249967,"C30H21N3O6","null","C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)OCC4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C2=O)C5=CC=CC=C5","FXRUUSKULVQXMD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8023,4,"Sirius","[M + H]+",558.1800265,558.17798,-3.666310878,12.69495035,"C21H37ClN3O8PS","[6-[2-chloro-1-[[5-(4-cyanobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate","CC(C(C1C(C(C(C(O1)SC)OP(=O)(O)O)O)O)NC(=O)C2CCC(CCN2)CCCCC#N)Cl","SLNFLMQNIZSTLN-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8026,1,"GNPS","[M + NH4]+",558.2544996,558.255,0.896378895,7.757227778,"C26H36O12","NCGC00384841-01!2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COC1=C(O)C=CC(=C1)C(O)C(CO)OC2=C(OC)C=C(CCCOC3OC(CO)C(O)C(O)C3O)C=C2","NFUHNVZGHNEYRG-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[8044,4,"Sirius","[M + K]+",559.1787492,559.17798,-1.375612108,10.13583373,"C23H36O13","null","CC(CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC)OC3C(C(C(C(O3)CO)O)O)O","DDHFASMQBXTTTP-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8052,3,"DR","[M + 2H]+",1117.578915,559.289,-7.322758002,24.862,"C55H88O23","3,8,12,14-Tetrahydroxypregn-5-en-20-one_12-Ac,_3-O-[√é¬≤-D-glucopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-oleandropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-digitoxopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-digitoxopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranoside]","COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(C)=O)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(O)C(OC2CC(O)C(OC3CC(OC)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)C(C)O1","XJRYNFZORKISAV-UHFFFAOYSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[8052,4,"Sirius","[M + H]+",559.2914963,559.289,-4.463374034,24.86199952,"C32H38N4O5","null","CCC(=O)C=CCCC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4","GJVRSWFMWWUMKU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8065,4,"Sirius","[M + K]+",560.0603058,560.06,-0.546048638,10.67483317,"C27H15N5O7","null","C1=CC=C2C(=C1)C=CC3=C2C=C(O3)C4=NN=C(O4)C5=CC=C(C=C5)NC(=O)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]","XLMKJKUWWQJOIH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8068,4,"Sirius","[M + K]+",560.1277167,560.13098,5.825987343,0.42718335,"C23H27N3O11","null","COC(=O)CC(C(=O)OC)NC(=O)C1=CC(=CC(=C1)NC(=O)C=C)C(=O)NC(CC(=O)OC)C(=O)OC","PWGIVVOIQAOFAC-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8079,4,"Sirius","[M + K]+",561.0423105,561.03998,-4.153978474,20.63916627,"C20H19FN6O6S2","null","CC1=CC(=C(C=C1)N=NC2=CC(=C(C(=C2N)N=NC3=CC(=C(C=C3)C)F)N)S(=O)(=O)O)S(=O)(=O)O","LMISQYZQHUIHMV-UHFFFAOYSA-N","Unassigned","Organoheterocyclic compounds","Azobenzenes",0,0,1]
[8080,1,"GNPS","[M + Na]+",561.1942445,561.194,-0.435728108,7.464533333,"C26H34O12","NCGC00381098-01_C26H34O12_3-Hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside","COC1=CC=C(C=C1O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)OC3=C(OC)C=C(\\\\C=C\\\\CO)C=C3","XBTCTDQFKYYTLT-JPNAWLBCSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8096,4,"Sirius","[M + K]+",562.111004,562.11401,5.347669595,7.62615,"C27H25NO10","null","COC1=CC=CC(=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC(=CC=C2)OC)C(=O)NC3=CC(=CC=C3)OC","AAIBMAKTTPYDBA-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8103,4,"Sirius","[M + H]+",562.3446541,562.34198,-4.7552629809999996,5.878133133,"C25H47N5O9","null","CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCO)O)O)O","QOZJJNKQLFOHTE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8126,4,"Sirius","[M + Na]+",563.303795,563.30603,3.967690529,23.06849975,"C25H48O12","null","COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC#C","WMVNMDYPHVNCBL-UHFFFAOYSA-N","Ethers","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8143,4,"Sirius","[M + Na]+",564.1509998,564.151,0.000333244,22.6611674,"C24H31NO11S","null","CC(=O)NC1C(CC(OC1C(C(COC(=O)C)OC(=O)C)O)(C(=O)OC)SC2=CC=CC=C2)OC(=O)C","PUCFKPSLJQRFIO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8146,4,"Sirius","[M + H]+",564.2664038,564.26599,-0.73327829,2.394099933,"C26H37N5O9","null","CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C)NC(=O)CCC(=O)O","AABYBJKTDOSCRH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8185,4,"Sirius","[M + H]+",565.2632309,565.26099,-3.964328053,15.31178283,"C28H35F3N4O5","null","CCCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC=[N+](C=C4)[O-])O","XJLAMOHDTFQLMI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8208,4,"Sirius","[M + H]+",567.2072171,567.20398,-5.707202548,10.20318298,"C27H34O13","(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","COC1=CC(=CC(=C1O)OC)C2C3(COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O","OTMTZTOMTOXZLO-UHFFFAOYSA-N","Unassigned","Lignans, neolignans and related compounds","Lignan glycosides",0,0,1]
[8214,4,"Sirius","[M + H]+",567.3011175,567.29999,-1.987541019,14.25093383,"C26H46O13","null","CCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)CCCCCC)O)O)O)O)O)O","XGJANXSKKSTYPM-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8216,4,"Sirius","[M + Na]+",567.4150561,567.41302,-3.588412546,51.2276652,"C32H61ClO4","null","CCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCl","RZNCOYBKFZZEGV-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[8238,4,"Sirius","[M + H]+",568.4272822,568.42798,1.227617261,44.16000163,"C35H54FN3O2","null","CCC(=O)C1CC2=C(CCN(C2=O)C3CCN(CC3)CC4CC(C(=C(C4)C)C5=CCC(CC5)F)CC(C)C)NC1C","DGFOOHNUVPTVDL-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8250,4,"Sirius","[M + H]+",569.3167676,569.315,-3.104776793,9.520616667,"C26H48O13","4,5-dimethoxy-2-methyl-6-(2,3,5-trimethoxy-6-methyloxan-4-yl)oxy-3-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxyoxane","CC1C(C(C(C(O1)OC)OC)OC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)OC)OC)OC)OC)OC)OC","ICZMSLIUYDPQPM-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8263,4,"Sirius","[M + H]+",570.3789144,570.37701,-3.338760095,22.5849996,"C34H51NO6","(2-ethoxy-2-oxoethyl) (2S,4aS,6aS,6bR,10Z,12aS)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate","CCOC(=O)COC(=O)C1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(=NO)C5(C)C)C)C)C2C1)C)C)C","BSPATIUQUSMUKE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8268,4,"Sirius","[M + Na]+",571.0694379,571.07001,1.00173357,9.3979838,"C24H20O15","null","C1=C(C=C(C(=C1O)O)O)C(=O)OCC(COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O","JPYNZQYPAPXZKC-UHFFFAOYSA-N","Benzoic acids and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[8281,4,"Sirius","[M + H]+",572.132309,572.133,1.207687723,11.52891642,"C20H26N7O9PS","null","CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)O","BZFCVPULXRLYBM-UHFFFAOYSA-N","(3'->5')-dinucleotide phosphorothioates","Nucleosides, nucleotides, and analogues","(3'->5')-dinucleotides and analogues",0,0,1]
[8295,4,"Sirius","[M + Na]+",573.157859,573.15997,3.683055535,13.65130005,"C26H30O13","null","C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O)O)O","GDHNFXXPEKIIBW-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8296,4,"Sirius","[M + H]+",573.1813963,573.18103,-0.639106985,5.7005834,"C25H32O15","null","CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O","VSBDIFBSDJMHCJ-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8302,4,"Sirius","[M + Na]+",573.2881449,573.28802,-0.217886988,22.49483235,"C26H46O12","null","CCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)C)OCC(C(CO)O)O)COC(=O)C)O","RLHRLBNJCYNCSY-UHFFFAOYSA-N","Unassigned","Lipids and lipid-like molecules","Saccharolipids",0,0,1]
[8312,4,"Sirius","[M + K]+",574.1368419,574.133,-6.691634168,2.87961655,"C23H29N5O8S","null","CCN(CCNC(=O)NC(C1=CC=CC=C1)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)O)C(=O)C(=O)O","YXRSTHOXBOCROS-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8313,4,"Sirius","[M + H]+",574.1716411,574.17102,-1.08171952,7.22244975,"C32H31NO5S2","null","CC1=CC=C(C=C1)S(=O)(=O)N(CCCOS(=O)(=O)C2=CC=C(C=C2)C)CC3=C4C=CC=CC4=CC5=CC=CC=C53","WYFFRVMBZVNXGE-UHFFFAOYSA-N","Unassigned","Benzenoids","Anthracenes",0,0,1]
[8322,4,"Sirius","[M + H]+",574.3446541,574.34399,-1.156247844,13.30101623,"C26H47N5O9","null","CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C","SIPVXWBCYALBLO-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8337,4,"Sirius","[M + K]+",576.1266541,576.12701,0.617808216,10.81703288,"C28H27NO10","null","CCOC1=CC=C(C=C1)NC(=O)C(C(C(=O)O)OC(=O)C2=CC(=CC=C2)OC)OC(=O)C3=CC(=CC=C3)OC","RPOHTLFOKQRVEH-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8338,4,"Sirius","[M + K]+",576.1325273,576.12903,-6.070327684,10.15179952,"C21H31NO15","null","COC1=C(C=C(C(=C1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)[N+](=O)[O-])OC","DBFYNSMULMXKMN-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8363,4,"Sirius","[M + K]+",578.0708705,578.07397,5.361763651,8.304299933,"C27H17N5O8","null","C1=CC=C(C=C1)C(=O)N2C(=O)C3=CC4=C(N=C3N(C2=O)CC=O)N(C(=O)N(C4=O)C(=O)C5=CC=CC=C5)CC=O","FNFLXLPNEKRYLF-UHFFFAOYSA-N","Pyrido[2,3-d]pyrimidines","Organoheterocyclic compounds","Pyridopyrimidines",0,0,1]
[8367,4,"Sirius","[M + H]+",578.1894908,578.18799,-2.595757826,12.23043315,"C29H23N9O5","2-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-N-(4-methylphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine","CC1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=CC=C3)NN=CC4=CC(=CC=C4)OC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]","KFROMQJQNLMZAS-UHFFFAOYSA-N","Diphenylethers","Benzenoids","Benzene and substituted derivatives",0,0,1]
[8370,4,"Sirius","[M + H]+",578.2052601,578.20398,-2.213841558,6.7878835,"C20H31N7O13","null","C(CC(=O)O)C(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)CN","YQFWHHGNPULHDO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8382,4,"Sirius","[M + K]+",579.0746781,579.07098,-6.386208475,10.86348368,"C23H24O15","null","COOC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)OOC)OC4C(C(C(C(O4)CO)O)O)O","FOYOEQIHPCOFDG-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[8384,1,"GNPS","[M + H]+",579.1708316,579.172,2.017293654,8.095361112,"C27H30O14","2''-Rhamnosylvitexin","O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5","LYGPBZVKGHHTIE-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[8392,4,"Sirius","[M + H]+",579.3361551,579.33698,1.423931198,23.04099935,"C25H42N10O6","2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid","CC(C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N)O","TWVPBQIDUVCIOT-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8395,4,"Sirius","[M + Na]+",580.1232644,580.12701,6.456510274,7.036749783,"C18H27N3O17","null","CC1C(C(C(C(O1)(CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])OC)OC(=O)C)OC(=O)C)OC(=O)C","KSNDAEUETVNPEU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8414,4,"Sirius","[M + H]+",582.0775016,582.07202,-9.417370723,2.856433367,"C25H19F4N3O5S2","null","COC1=C(C=CC(=C1)C=C2C(=O)NC(=NC3=CC=C(C=C3)NS(=O)(=O)C(F)(F)F)S2)OCC4=CC=C(C=C4)F","NWRVHNOYBKSOAU-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8419,4,"Sirius","[M + Na]+",582.1615645,582.164,4.183535911,0.43051665,"C24H33NO12S","null","CC1=CC=C(C=C1)S(=O)(=O)OCCCOC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C","XIUBDCUHWBLPAY-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8431,4,"Sirius","[M + H]+",583.0951817,583.09399,-2.043691104,8.891599533,"C26H22N4O8S2","null","COC1=CC=C(C=C1)N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4=CC=C(C=C4)OC)S(=O)(=O)O)S(=O)(=O)O","QPKDAMACJPATSN-UHFFFAOYSA-N","Biphenyls and derivatives","Benzenoids","Benzene and substituted derivatives",0,0,1]
[8448,4,"Sirius","[M + H]+",584.1272845,584.12598,-2.233257969,9.3551829,"C26H17N9O8","9H-Carbazole, 3,6-bis[(2,4-dinitrophenyl)azo]-9-ethyl-","CCN1C2=C(C=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=C1C=CC(=C4)N=NC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]","KQVMROKVQUBJGZ-UHFFFAOYSA-N","Carbazoles","Organoheterocyclic compounds","Indoles and derivatives",0,0,1]
[8459,4,"Sirius","[M + H]+",584.4745461,584.46997,-7.82940482,35.93450113,"C31H61N5O5","null","CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCC)C(=O)NC(CCN)C(=O)O","PPVMVYDDWWKGOR-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8463,4,"Sirius","[M + K]+",585.0641134,585.06299,-1.920107782,9.398833217,"C25H22O14","null","C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O","YENUHIAJCKAJSC-UHFFFAOYSA-N","Isoflavonoid O-glycosides","Phenylpropanoids and polyketides","Isoflavonoids",0,0,1]
[8466,4,"Sirius","[M + H]+",585.2389112,585.23999,1.843346351,17.06233317,"C24H40O16","null","CC1C(C=C(C(O1)O)OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)C)O)O)O","IOWWJYBMWUCSGI-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8496,4,"Sirius","[M + Na]+",587.0997061,587.10199,3.890107748,11.34821675,"C19H25N4O14P","null","COC1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O","ARCIJHLMBUJLIE-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8514,4,"Sirius","[M + H]+",588.0180028,588.01898,1.661800101,10.51045023,"C16H20N3O15P3","null","C1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","DUROJJRLIDTXLG-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8517,4,"Sirius","[M + Na]+",588.2051436,588.20898,6.522239766,22.59600017,"C27H35NO12","null","C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)OCC4=CC=CC=C4","BUJIKJFGCQUKPP-UHFFFAOYSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[8554,4,"Sirius","[M + Na]+",590.3160314,590.31897,4.977986731,17.41133423,"C27H45N5O8","null","CC(C(=O)NC(C)(CC=C)C(=O)NC(C)C(=O)OC)NC(=O)C(C)NC(=O)C(C)(CC=C)NC(=O)OC(C)(C)C","SRZAOBOMONZRIK-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8558,4,"Sirius","[M + H]+",590.3508021,590.349,-3.052573986,17.01166687,"C25H47N7O9","null","CC(=O)N(CCC(=O)NCCCC(CCCNC(=O)CCN(C(=O)C)O)(CCCNC(=O)CCN(C(=O)C)O)N)O","ZMUXVUUBHAJETD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8562,4,"Sirius","[M + H]+",590.4262585,590.427,1.255924949,33.28200073,"C31H59NO9","3-[2-[2-[2-[2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid","CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)O","REVJNLATQJKRCT-UHFFFAOYSA-N","Fatty acid esters","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[8563,4,"Sirius","[M + H]+",590.4931563,590.49103,-3.600826925,52.76016845,"C40H63NO2","null","CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC","XLFIBAFWNXQOMA-UHFFFAOYSA-N","Fatty amides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[8588,4,"Sirius","[M + H]+",592.1286631,592.12701,-2.791870616,7.4504832,"C20H26N5O14P","null","C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)CC(=O)N","XGTIUZONDAHQJH-UHFFFAOYSA-N","(3'->5')-dinucleotides","Nucleosides, nucleotides, and analogues","(3'->5')-dinucleotides and analogues",0,0,1]
[8590,4,"Sirius","[M + H]+",592.1530309,592.15503,3.37599429,14.60448303,"C25H29N5O8S2","null","CCOC(=O)NC1=CSC(=N1)C(CC2=CC=C(C=C2)NS(=O)(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC","PTIXLKJGPFJKRR-UHFFFAOYSA-N","Amino acids, peptides, and analogues","Organic acids and derivatives","Carboxylic acids and derivatives",0,0,1]
[8596,4,"Sirius","[M + H]+",592.4571647,592.46198,8.127657407,38.51000163,"C35H61NO6","N-[(2R,3R,4R,5S,6R)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide","CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)C)C","NJNWWXXIXRHAQO-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8601,4,"Sirius","[M + H]+",593.0503567,593.05298,4.423361973,9.353966267,"C20H16N8O10S2","null","C1=CC(=C(C=C1NC2=NC(=O)NC(=O)N2)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=O)NC(=O)N4)S(=O)(=O)O","JQGOXNNCKHGIBL-UHFFFAOYSA-N","Sulfonated stilbenes","Phenylpropanoids and polyketides","Stilbenes",0,0,1]
[8614,4,"Sirius","[M + H]+",594.1394719,594.14301,5.954903012,7.719966633,"C33H23NO10","3,3''-({4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}methanediyl)bis(4-hydroxy-2H-chromen-2-one)","COC1=C(C=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O)COC6=CC=C(C=C6)[N+](=O)[O-]","OEUWDTAJQOYGOR-UHFFFAOYSA-N","Hydroxycoumarins","Phenylpropanoids and polyketides","Coumarins and derivatives",0,0,1]
[8704,4,"Sirius","[M + K]+",599.1460096,599.14899,4.974382081,15.06136678,"C27H32N2O9S","[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate","CCCSCC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)OC(=O)C","WOEBPVOIZSRFMD-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8708,4,"Sirius","[M + Na]+",599.3051324,599.30298,-3.59145219,11.47130025,"C29H44N4O8","null","CC(C)(C)OC(=O)C1CCCCNC(=O)CCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)NC(=O)OC(C)(C)C","GUQZXFAVIBFNHI-UHFFFAOYSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[8800,2,"MD","[M + H]+",605.5139513,605.514,0.080467173,53.027,"C38H68O5","DG(17:0/18:3(9Z,12Z,15Z)/0:0)[iso2]_1-heptadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC","VMMIZFMUNAUCCM-KEJSPJOHSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[8846,2,"MD","[M + H]+",609.2177818,609.22,3.640996684,11.68053333,"C29H36O14","3,9-dihydroeucomin-7-rutinoside|7-O-[alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranosyl]-5-hydroxy-3-(4-methoxybenzyl)-chroman-4-one","COc1ccc(C[C@H]2COc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O)cc1","MNAJRLRTCXSJDZ-BHOIVYCBSA-N","Homoisoflavans","Phenylpropanoids and polyketides","Homoisoflavonoids",0,0,1]
[8917,2,"MD","[M + H]+",613.1763109,613.177,1.123747303,4.386383333,"C27H32O16","2',3',5,5',7-Pentahydroxyflavanone_7-O-[√é¬±-L-Rhamnopyranosyl-(1√¢‚Ä†‚Äô6)-√é¬≤-D-glucopyranoside]","CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3cc(O)cc(O)c3O)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O","NZOUDYGFHRJMPH-UHFFFAOYSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[8944,2,"MD","[M + H]+",615.2072171,615.208,1.272499707,14.85035,"C31H34O13","Arborside_A|arbortristoside_A","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H]2C","MLCOOYQKNSDMRD-HRNXZSIZSA-N","Terpene glycosides","Lipids and lipid-like molecules","Prenol lipids",0,0,1]
[8949,2,"MD","[M + 2H]+",1229.704116,615.358,3.744496699,15.34848333,"C63H104O23","Pregn-5-ene-3,17,20-triol_20-O-[√é¬≤-D-Digitalopyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô4)-√é¬≤-D-cymaropyranosyl-(1√¢‚Ä†‚Äô5)-3,7-dideoxy-4-O-methyl-√é¬±-D-gluco-2-heptulopyranosyl-(2√¢‚Ä†‚Äô4)-dioxy-(1√¢‚Ä†‚Äô3)-√é¬≤-D-canaropyranoside]","COC1CC(OC2C(C)OC3(COC4C(C)OC(OC(C)C5(O)CCC6C7CC=C8CC(O)CCC8(C)C7CCC65C)CC4OO3)CC2OC)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(O)C(OC)C3O)C(C)O2)C(C)O1","ACIMPDWZMMKCJJ-UHFFFAOYSA-N","Steroidal glycosides","Lipids and lipid-like molecules","Steroids and steroid derivatives",0,0,1]
[8949,3,"DR","[M + H]+",615.3527592,615.358,8.516700847,15.34848333,"C35H50O9","KSB-1939_L3beta","CCCC(=O)OCC1=CC2C(=O)OC3CC(C/C=C(\\C)CC(C)/C=C/C=C4\\COC(C1O)C42O)OC1(CCC(C)C(C)O1)C3","JWEHWCJRWWAEQY-HHAKOKCFSA-N","Milbemycins","Phenylpropanoids and polyketides","Macrolides and analogues",0,0,1]
[9027,2,"MD","[M + H]+",621.2389112,621.236,-4.686141821,17.06733333,"C27H40O16","(-)-(2R)-2-O-beta-D-glucopyranosyl-4-(4-beta-D-glucopyranosyloxybenzyl)-2-isobutylmalate","CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O","IUPYGWJEIVSSTJ-JOOANJHQSA-N","Carbohydrates and carbohydrate conjugates","Organic oxygen compounds","Organooxygen compounds",0,0,1]
[9136,2,"MD","[M + H]+",629.5139513,629.51,-6.276748582,53.95783333,"C40H68O5","DG(17:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]_1-heptadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol","CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC","QQCPIPQJEHTNMH-WWEFPAQVSA-N","Diradylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[9931,2,"MD","[M + H]+",714.551459,714.553,2.156620992,42.48733333,"C40H75NO9","GlcCer(d14:2(4E,6E)/20:0(2OH))_N-(2-hydroxy-eicosanoyl)-1-beta-glucosyl-4E,6E-tetradecasphingadienine","CCCCCCC/C=C/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC","VETJZUNRYAUFJO-SAWQETFNSA-N","Fatty acyl glycosides","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[9986,2,"MD","[M + H]+",724.2073074,724.212,6.479613704,1.784983333,"C26H38N5O17P","O5'-(O6'-[5']Thymidylyl-D-glucopyranosyloxymethyl)-2'-deoxy-cytidine|[5']thymidylic_acid_mono-[O1-(2'-deoxy-cytidin-5'-yloxymethyl)-glucopyranos-6-yl]_ester","Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OC[C@H]3O[C@@H](OCOC[C@H]4O[C@@H](n5ccc(N)nc5=O)C[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O","HYWRAMNKBJRAKW-OAFHRFDDSA-N","Pyrimidine deoxyribonucleotides","Nucleosides, nucleotides, and analogues","Pyrimidine nucleotides",0,0,1]
[10058,2,"MD","[M + H]+",732.5620237,732.56,-2.762454953,41.144,"C40H77NO10","Araliacerebroside","CCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC","AYBHLNMQTQBJBX-XUTLUUPISA-N","Glycosphingolipids","Lipids and lipid-like molecules","Sphingolipids",0,0,1]
[10196,2,"MD","[M + H]+",753.5511246,753.552,1.161655732,44.47216667,"C43H76O10","(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-beta-D-galactopyranosylglycerol","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","NAUNPPRXNUXMCK-FAFOYRQUSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[10204,2,"MD","[M + H]+",755.5585321,755.565,8.560325055,49.13983333,"C43H79O8P","PA(22:0/18:3(9Z,12Z,15Z))_1-docosanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphate","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O","PCDDZBCJWFSWOA-LAPHBECMSA-N","Glycerophosphates","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[10218,2,"MD","[M + H]+",757.5741822,757.58,7.679476755,50.386,"C43H81O8P","PA(20:0/20:2(11Z,14Z))_1-eicosanoyl-2-(11Z,14Z-eicosadienoyl)-glycero-3-phosphate","CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O","WWROLBFOUSDNCT-QTVNJEMASA-N","Glycerophosphates","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[10278,2,"MD","[M + H]+",770.5694312,770.577,9.822314967,47.92316667,"C43H80NO8P","PC(17:0/18:3(9Z,12Z,15Z))_1-heptadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphocholine","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C","JWRXJXZFMNQZBD-CAPSFDDTSA-N","Glycerophosphocholines","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[10279,2,"MD","[M + H]+",770.6140592,770.612,-2.672208582,46.9825,"C44H83NO9","Cerebroside_1","CCCCCCCCC/C=C\\CC/C=C/[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCC","DCBUKXJYPRDHOR-ADDJTQBFSA-N","Glycosphingolipids","Lipids and lipid-like molecules","Sphingolipids",0,0,1]
[10305,2,"MD","[M + H]+",774.6007313,774.605,5.510837136,50.46116667,"C43H84NO8P","PE(16:0/22:1(13Z))","CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN","XMJSNHMFTISTET-AFASEBMKSA-N","Glycerophosphoethanolamines","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[10311,2,"MD","[M + H]+",775.5354746,775.533,-3.190796523,47.8885,"C45H74O10","1,2-dilinolenyl-3-O-beta-galactopyranosyl-glycerol","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC","NRQPXJFWQFOPFG-YLMGSDPVSA-N","Lineolic acids and derivatives","Lipids and lipid-like molecules","Fatty Acyls",0,0,1]
[10324,3,"DR","[M + H]+",777.5511246,777.551,-0.160287878,47.13766667,"C45H76O10","Gladiolin","CO[C@@H]1C/C=C\\C=C/C[C@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](C)/C=C(\\C)CC/C=C/C=C/CC(O)CC(C)CCC(=O)O)C[C@H](O)CCC1","QOJUVWWXRXLGFG-YECQONFTSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[10348,2,"MD","[M + H]+",781.5824248,781.583,0.73599349,49.74283333,"C45H80O10","(2S)-1-O-(9z-octadecaenoyl)-2-O-(9z,12z-octadecadienoyl)-3-O-beta-D-galactopyranosyl_glycerol","CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O","WJVJJQWZSIYMIV-DQBPWYOMSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[10353,2,"MD","[M + H]+",783.5980748,783.6,2.45683512,50.92016667,"C45H82O10","MGDG(18:0(9Z)/18:2(9Z,12Z))_1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-O-beta-D-galactosyl-sn-glycerol","CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O","UINNZTXASUBFNN-ZVZMKJIKSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[10399,1,"GNPS","[M + NH4]+",794.5776716,794.579,1.671788457,47.19758333,"C45H76O10","MGDG(18:2/18:3); [M+NH4]+ C45H80N1O10","CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC","DRLQFBRXASRGDP-UHFFFAOYSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[10405,2,"MD","[M + H]+",796.5850812,796.593,9.940817958,48.37033333,"C45H82NO8P","PC(22:4(7Z,10Z,13Z,16Z)/15:0)","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC","LQQPLTOJFHDGGJ-LITGPGMESA-N","Glycerophosphocholines","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[10409,2,"MD","[M + H]+",797.5198245,797.517,-3.54162231,45.84816667,"C47H72O10","heterosigma-glycilipid_II","CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC","SQIQZZJGWUWAFZ-VCNGFYMUSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[10469,2,"MD","[M + H]+",816.655924,816.655,-1.131503511,47.80316667,"C46H89NO10","Halicerebroside_A|halicerebroside-A","CCCCCCCCCCC/C=C/C[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC","VXGLFKRRMWCDPA-ABTIABIWSA-N","Glycosphingolipids","Lipids and lipid-like molecules","Sphingolipids",0,0,1]
[10511,2,"MD","[M + H]+",830.6715741,830.67,-1.894990791,48.91,"C47H91NO10","2-Amino-10-octadecene-1,3,4-triol_N-(2R-Hydroxytricosanoyl),_1-O-√é¬≤-D-glucopyranoside","CCCCCCC/C=C/CCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC","AVYAQWMFKDUTIG-LFVJCYFKSA-N","Glycosphingolipids","Lipids and lipid-like molecules","Sphingolipids",0,0,1]
[10527,2,"MD","[M + H]+",835.2443905,835.245,0.729721219,12.64821667,"C42H42O18","Ramosin_4''-O-√é¬≤-D-Glucopyranosyl","Cc1cc(O)c2c(c1)C(O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1C3(O)C1OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C1O)c1cccc(O)c1C2=O","MCSGQYSOPLLZFK-UHFFFAOYSA-N","Unassigned","Benzenoids","Anthracenes",0,0,1]
[10555,2,"MD","[M + H]+",842.3593607,842.351,-9.925411141,18.46883333,"C43H55NO16","Sulfurmycin_E|Sulfurmycin_F","COC(=O)[C@@H]1c2cc3c(c(O)c2[C@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@@H]5CC[C@@H](O)[C@H](C)O5)[C@@H](C)O4)[C@@H](C)O2)C[C@]1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O","ONRDFNTYASFICP-JSDLCKDKSA-N","Unassigned","Phenylpropanoids and polyketides","Anthracyclines",0,0,1]
[10564,2,"MD","[M + H]+",844.6872242,844.687,-0.265395347,49.806,"C48H93NO10","(2S,3S,4R,10Z)-1-O-(beta-D-glucopyranosyl)-2-[(2'R)-2'-hydroxylignocenoyl-amino]-10-octadecene-1,3,4-triol","CCCCCCC/C=C\\CCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC","HUHVDCYMYIXOIN-VOTJRPDESA-N","Glycosphingolipids","Lipids and lipid-like molecules","Sphingolipids",0,0,1]
[10672,2,"MD","[M + H]+",885.552462,885.551,-1.650976623,56.694,"C55H72N4O6","Pheophytin_b","C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C","ZQGOYEJYAYJFTL-OGLDNNCHSA-N","Unassigned","Unassigned","Unassigned",0,0,1]
[10681,2,"MD","[M + H]+",887.5681121,887.566,-2.3796405,57.03516667,"C55H74N4O6","ficuschlorin_A|methyl_(15(1)R)-3(1),3(2)-didehydro-15(1)-hydroxy-17(3)-O-phythylrhodochlorin_15-acetate_delta-lactone","C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C","XEWWHVLZQCXYQY-PKFYPIPYSA-N","Chlorins","Organoheterocyclic compounds","Tetrapyrroles and derivatives",0,0,1]
[10741,2,"MD","[M + H]+",915.2917346,915.291,-0.802608132,17.042,"C44H50O21","kaempferol-3-O-[6-O-rhamnosyl-4-O-E-ferulylgalactoside]-7-O-rhamnoside","COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](C)[C@@H](O)[C@H]3O)O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@@H]2O)ccc1O","WFBNMDJDBBTTAD-AHUGCWIBSA-N","Flavonoid glycosides","Phenylpropanoids and polyketides","Flavonoids",0,0,1]
[10744,2,"MD","[M + H]+",915.6039481,915.603,-1.035440033,44.4195,"C49H86O15","(2S)-1-O-linolenoyl-2-O-palmitoyl-3-O-(alpha-galactopyranosyl-(1->6)-O-beta-galactopyranosyl)glycerol","CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC","IJEZFJFCQWYKEM-VFJRHXQXSA-N","Glycosylglycerols","Lipids and lipid-like molecules","Glycerolipids",0,0,1]
[10785,2,"MD","[M + H]+",937.5800554,937.589,9.539990337,42.30283333,"C51H85O13P","PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))_1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(13Z,16Z-docosadienoyl)-glycero-3-phospho-(1'-myo-inositol)","CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC","NGWSYZILFBWDDQ-WDCBXVAMSA-N","Glycerophosphoinositols","Lipids and lipid-like molecules","Glycerophospholipids",0,0,1]
[]
[" * Priority according to the following order; 1, GNPS (automatic spectral matching); 2, Moldiscovery (MD); 3, Dereplicator+ (DR); 4, Sirius."]
["** Name assigned by the annotation tool. Null, unknown. Refer to the SMILES or InchiKey to retrieve the molecular structure and extract its IUPAC name or common name"]
["*** Chemical Classification using Classyfire http://classyfire.wishartlab.com"]
["**** 0=not detected;1=detected."]
["Abbreviations: AV, Aloe vera; MO, Moringa olefeira; MO+AV, Moringa oleferia+Aloe vera. "]