library_compound_name library_spectrumID library_mz cosine deltamz ppm_error matched_peaks query_scan query_mz query_charge query_rt query_filename library_name library_InChI library_SMILES library_adduct library_charge library_ionsource library_polarity library_instrument library_pathway library_superclass library_class library_InChIKey usi 2-hydroxypropane-1,2,3-tricarboxylic acid OMETA802faa6e1b80-af117112dc19 191.019 0.971 0.001 5.272 6 46 191.020 1 40.132 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) C(C(=O)O)C(CC(=O)O)(C(=O)O)O [M-H]- -1 negative qexactive plus Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids KRKNYBCHXYNGOX-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-af117112dc19 6-methyl-2-phenylchromen-4-one OMETA802faa6e1b80-798f7b82a9d7 237.091 0.721 0.043 181.362 6 335 237.134 1 295.783 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 Cc1cc2c(cc1)oc(-c1ccccc1)cc2=O [M+H]+ 1 positive orbitrap Shikimates and Phenylpropanoids Flavonoids Flavones NOQJBXPAMJLUSS-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-798f7b82a9d7 2-hydroxypropane-1,2,3-tricarboxylic acid OMETA802faa6e1b80-1f1385e172a4 191.019 0.971 0.001 5.991 6 46 191.020 1 40.132 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) C(C(=O)O)C(CC(=O)O)(C(=O)O)O [M-H]- -1 negative lcesiqft Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids KRKNYBCHXYNGOX-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-1f1385e172a4 1H-indol-3-yl hydrogen sulfate OMETA802faa6e1b80-89f6f8f164e7 212.002 0.791 0.037 176.050 7 185 211.965 0 300.466 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) O=S(=O)(O)OC1=CNC=2C=CC=CC12 [M-H]- -1 negative lcesiqft Alkaloids Tryptophan alkaloids Simple indole alkaloids BXFFHSIDQOFMLE-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-89f6f8f164e7 1H-indol-3-yl hydrogen sulfate OMETA802faa6e1b80-89f6f8f164e7 212.002 0.970 0.073 342.815 8 186 212.075 1 3.891 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) O=S(=O)(O)OC1=CNC=2C=CC=CC12 [M-H]- -1 negative lcesiqft Alkaloids Tryptophan alkaloids Simple indole alkaloids BXFFHSIDQOFMLE-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-89f6f8f164e7 1H-indol-3-yl hydrogen sulfate OMETA802faa6e1b80-89f6f8f164e7 212.002 0.965 0.133 625.819 8 188 212.135 0 262.959 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) O=S(=O)(O)OC1=CNC=2C=CC=CC12 [M-H]- -1 negative lcesiqft Alkaloids Tryptophan alkaloids Simple indole alkaloids BXFFHSIDQOFMLE-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-89f6f8f164e7 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid OMETA802faa6e1b80-0be757795901 239.017 0.848 0.042 177.539 8 344 239.059 1 333.226 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) O=C(O)C(N)CSSCC(N)C(=O)O [M-H]- -1 negative esiqft Amino acids and Peptides Small peptides Aminoacids LEVWYRKDKASIDU-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-0be757795901 (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one OMETA802faa6e1b80-3185f50dba1b 249.150 0.875 0.001 2.450 6 410 249.149 0 345.768 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C15H22O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h9,11,17H,4-8H2,1-3H3/t9-,11-,14+,15+/m0/s1 O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2 [M-H]- -1 negative esiqft Terpenoids Sesquiterpenoids Eremophilane sesquiterpenoids QKYLNUXCPSRUNA-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-3185f50dba1b 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol chloride OMETA802faa6e1b80-e42bcedfa880 271.062 0.784 0.264 972.738 6 1711 270.798 0 47.887 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C12H15NO4.ClH/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;/h5,12,14H,3-4,6H2,1-2H3;1H/p-1 COc1c2c(cc3c1C(O)N(C)CC3)OCO2.[Cl-] [M-2H]- -1 negative N/A N/A N/A UONSFNPHCTWRGS-UHFFFAOYSA-M mzspec:OMETALIBRARY:OMETA802faa6e1b80-e42bcedfa880 (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol OMETA802faa6e1b80-e47d5853ea2b 293.166 0.748 0.005 16.760 8 3809 293.161 1 398.900 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 [M-H]- -1 negative Alkaloids Tryptophan alkaloids Carboline alkaloids KMPWYEUPVWOPIM-KODHJQJWSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-e47d5853ea2b (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol OMETA802faa6e1b80-d42e148c75fa 293.166 0.849 0.010 34.352 8 3810 293.176 1 297.545 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 [M-H]- -1 negative Alkaloids Tryptophan alkaloids Carboline alkaloids KMPWYEUPVWOPIM-KODHJQJWSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-d42e148c75fa 4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one OMETA802faa6e1b80-e56c29203d35 299.092 0.828 0.002 5.000 9 3841 299.094 1 173.842 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 [M-H]- -1 negative Shikimates and Phenylpropanoids Coumarins Furocoumarins|Simple coumarins BMLZFLQMBMYVHG-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-e56c29203d35 (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate OMETA802faa6e1b80-3406eacc95b1 305.139 0.751 0.116 381.545 7 3864 305.023 1 50.780 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h12,14,20H,1,5-8H2,2-4H3 O=C1OC2(O)C(=C1C)CC3C(=C)CCC(OC(=O)C)C3(C)C2 [M-H]- -1 negative esiqft Terpenoids Sesquiterpenoids Eudesmane sesquiterpenoids DDHXERAMOVJOAJ-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-3406eacc95b1 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid OMETA802faa6e1b80-b6c634dad1f6 307.028 0.740 0.000 0.596 7 3868 307.028 1 213.664 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O [M-H]- -1 negative lcesiqft Polyketides Phloroglucinols Acyl phloroglucinols CXVGEDCSTKKODG-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-b6c634dad1f6 1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone OMETA802faa6e1b80-d6ea3c4cd8ff 311.114 0.702 0.052 168.325 6 3892 311.166 1 381.540 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C15H20O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,10,12-16,18-20H,6H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 CC(=O)c1c(C)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [M-H]- -1 negative Polyketides JAFYVMQCMOZABG-TVKJYDDYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-d6ea3c4cd8ff (3E,5S,8R,11E,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione OMETA802faa6e1b80-0e7006f8fa80 311.150 0.820 0.018 57.867 8 3896 311.168 1 390.767 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/b9-7+,10-8+/t11-,12-,13+,14+/m1/s1 C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 [M-H]- -1 negative Polyketides Macrolides Macrolide lactones RBQNDQOKFICJGL-UTBFYLPBSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-0e7006f8fa80 (2R,3R,4S,5S,6R)-2-[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol OMETA802faa6e1b80-4de7ee3b97eb 313.166 0.807 0.052 164.883 7 3902 313.114 1 215.174 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C16H26O6/c1-5-11(9(2)3)6-10(4)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h5-6,11-20H,1-2,7-8H2,3-4H3/b10-6+/t11?,12-,13-,14+,15-,16-/m1/s1 C=CC(/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C [M-H]- -1 negative N/A N/A N/A FOWZPEXPOVXJSN-MIYBPCGNSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-4de7ee3b97eb 7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one OMETA802faa6e1b80-b0e4d167acd3 313.145 0.702 0.067 212.452 7 3903 313.078 1 378.651 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+ CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 [M-H]- -1 negative Shikimates and Phenylpropanoids Coumarins Simple coumarins VNADFOGBKXRWGC-RIYZIHGNSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-b0e4d167acd3 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid OMETA802faa6e1b80-362e194ce477 315.197 0.747 0.305 966.271 6 3908 314.892 1 49.537 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22) O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(O)(C)C)C [M-H]- -1 negative esiqft N/A N/A N/A ILQLITDRYFHAGM-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-362e194ce477 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one OMETA802faa6e1b80-a8ab50cee04e 317.082 0.867 0.001 2.887 6 3917 317.081 1 274.565 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 [M-H]- -1 negative Shikimates and Phenylpropanoids KJFMBFZCATUALV-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-a8ab50cee04e docosan-1-ol OMETA802faa6e1b80-eba00d69794b 325.348 0.927 0.168 515.055 7 3960 325.180 1 395.182 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 CCCCCCCCCCCCCCCCCCCCCCO [M-H]- -1 negative Fatty acids Fatty acyls Fatty alcohols NOPFSRXAKWQILS-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-eba00d69794b 2,4-dihydroxyheptadec-16-ynyl acetate OMETA802faa6e1b80-3309f6d9e4e7 325.238 0.783 0.054 167.395 6 3963 325.184 1 423.072 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3 C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O [M-H]- -1 negative N/A N/A N/A JAKAZHIACKJNNB-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-3309f6d9e4e7 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol OMETA802faa6e1b80-252ba047191c 337.238 0.722 0.015 45.789 7 4014 337.223 1 411.439 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C20H34O4/c1-7-19(5,23)13-11-12-18(4)10-8-9-17(2,3)15(18)14(21)16(22)20(12,6)24-13/h7,12-16,21-23H,1,8-11H2,2-6H3 C=CC(C)(O)C1CC2C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1 [M-H]- -1 negative N/A N/A N/A UNORIIWPFZFSEC-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-252ba047191c [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate OMETA802faa6e1b80-df006e36f52e 339.181 0.820 0.018 52.185 8 4026 339.199 1 417.911 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C18H28O6/c1-6-11(4)7-15(21)24-18-16(10(2)3)14(23-12(5)20)8-13(9-19)17(18)22/h8,10-11,14,16,18-19H,6-7,9H2,1-5H3 CCC(C)CC(=O)OC1C(=O)C(CO)=CC(OC(C)=O)C1C(C)C [M-H]- -1 negative Terpenoids MPXXSICHRNCHHK-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-df006e36f52e (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol OMETA802faa6e1b80-a28f43effb30 341.124 0.702 0.004 11.183 7 4035 341.128 1 158.828 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [M-H]- -1 negative Shikimates and Phenylpropanoids Phenylpropanoids (C6-C3) Cinnamic acids and derivatives SFLMUHDGSQZDOW-FAOXUISGSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-a28f43effb30 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol OMETA802faa6e1b80-731d4df773ac 343.140 0.741 0.001 2.401 7 4048 343.139 1 209.639 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3 OCC1OC(OC(C)C(O)C2=CC=C(OC)C=C2)C(O)C(O)C1O [M-H]- -1 negative esiqft JYWSARFDLXXOHT-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-731d4df773ac 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide OMETA802faa6e1b80-53499a5138c3 355.993 0.718 0.000 0.514 6 4105 355.993 1 192.306 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) CS(=O)(=O)c1ccc(C(O)C(CF)N=C(O)C(Cl)Cl)cc1 [M-H]- -1 negative Alkaloids Pseudoalkaloids (transamidation) Phenylalanine-derived alkaloids AYIRNRDRBQJXIF-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-53499a5138c3 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid OMETA802faa6e1b80-3d4536beed8f 379.249 0.840 0.201 529.965 8 4381 379.048 1 314.944 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25) O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C [M-H]- -1 negative esiqft Terpenoids Diterpenoids Labdane diterpenoids XFCLFWWTDWKJAH-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-3d4536beed8f 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid OMETA802faa6e1b80-3d4536beed8f 379.249 0.774 0.073 192.481 8 4386 379.176 1 271.904 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H36O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,18-20,26H,7-12H2,1-6H3,(H,24,25) O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C [M-H]- -1 negative esiqft Terpenoids Diterpenoids Labdane diterpenoids XFCLFWWTDWKJAH-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-3d4536beed8f 2-[8-(bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadecan-12-yl]acetic acid OMETA802faa6e1b80-0d4d5251eb70 397.102 0.724 0.124 312.321 6 5452 397.226 1 395.043 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C19H27BrO4/c1-17(2)8-14-13(17)4-6-18(10-20)5-3-12-11(7-15(21)22)16(23)24-19(12,14)9-18/h11-14H,3-10H2,1-2H3,(H,21,22) CC1(C)CC2C1CCC1(CBr)CCC3C(CC(=O)O)C(=O)OC32C1 [M-H]- -1 negative N/A N/A N/A CWCXONZIEDNVKI-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-0d4d5251eb70 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione OMETA802faa6e1b80-fddd040c1304 405.079 0.768 0.001 2.938 6 5476 405.078 1 276.354 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 O=C(CC(N1CCN2C(C1)=NN=C2C(F)(F)F)=O)CC3=CC(F)=C(F)C=C3F [M-H]- -1 negative lcesiqft N/A N/A N/A QAEDTLFWHIEVPK-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-fddd040c1304 [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate OMETA802faa6e1b80-a209ef532fe8 409.223 0.800 0.298 728.741 7 5493 408.925 0 313.979 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 [M-H]- -1 negative Terpenoids Diterpenoids Labdane diterpenoids OHCQJHSOBUTRHG-KGGHGJDLSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-a209ef532fe8 [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate OMETA802faa6e1b80-908fd0a52533 409.223 0.733 0.051 125.136 6 5495 409.172 1 185.397 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C [M-H]- -1 negative lcesiqft Terpenoids Diterpenoids Labdane diterpenoids OHCQJHSOBUTRHG-KGGHGJDLSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-908fd0a52533 [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate OMETA802faa6e1b80-b9f6672156c0 409.223 0.844 0.018 44.446 7 5498 409.205 1 331.178 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 O=C(OC1C(O)C2C(C)(C)CCC(O)C2(C)C3(O)C(=O)CC(OC13C)(C=C)C)C [M-H]- -1 negative esiqft Terpenoids Diterpenoids Labdane diterpenoids OHCQJHSOBUTRHG-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-b9f6672156c0 methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate OMETA802faa6e1b80-76addb023d1f 417.228 0.892 0.073 175.545 7 5514 417.155 1 288.865 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C24H34O6/c1-6-7-8-9-10-12-19(26)30-18-15-17(16-25)24(28,21(27)29-5)23(4)14-11-13-22(2,3)20(18)23/h6-10,12,15,18,20,25,28H,11,13-14,16H2,1-5H3/b7-6+,9-8+,12-10+/t18-,20?,23+,24?/m1/s1 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)OC)[C@@]2(C)CCCC(C)(C)C12 [M-H]- -1 negative Terpenoids Sesquiterpenoids Drimane sesquiterpenoids QIDMCIFFMHMTBT-YKBPFZMUSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-76addb023d1f methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate OMETA802faa6e1b80-88d1be3f33b1 417.228 0.822 0.093 222.357 6 5515 417.321 1 510.918 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C24H34O6/c1-6-7-8-9-10-12-19(26)30-18-15-17(16-25)24(28,21(27)29-5)23(4)14-11-13-22(2,3)20(18)23/h6-10,12,15,18,20,25,28H,11,13-14,16H2,1-5H3/b7-6+,9-8+,12-10+/t18-,20?,23+,24?/m1/s1 O=C(OC1C=C(CO)C(O)(C(=O)OC)C2(C)CCCC(C)(C)C12)C=CC=CC=CC [M-H]- -1 negative esiqft Terpenoids Sesquiterpenoids Drimane sesquiterpenoids QIDMCIFFMHMTBT-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-88d1be3f33b1 [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol OMETA802faa6e1b80-e0341c4fc9bf 421.155 0.920 0.001 2.174 9 5521 421.154 1 285.174 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl [M-H]- -1 negative lcesiqft Alkaloids PSIFNNKUMBGKDQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-e0341c4fc9bf 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid OMETA802faa6e1b80-ac8c55c291fc 426.968 0.935 0.001 2.073 6 5541 426.967 1 323.613 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F [M-H]- -1 negative lcesiqft Alkaloids VIONGDJUYAYOPU-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-ac8c55c291fc 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one OMETA802faa6e1b80-38ef7fc3e22b 427.225 0.881 0.001 2.786 6 5546 427.224 1 307.217 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5 [M-H]- -1 negative lcesiqft Alkaloids YOSHYTLCDANDAN-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-38ef7fc3e22b N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide OMETA802faa6e1b80-57bd6017658a 429.054 0.950 0.001 1.849 8 5549 429.053 1 313.004 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1 [M-H]- -1 negative N/A N/A N/A LKJPYSCBVHEWIU-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-57bd6017658a (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid OMETA802faa6e1b80-8de7f3182d95 434.220 0.910 0.001 1.827 15 5561 434.219 1 253.067 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C [M-H]- -1 negative Alkaloids ACWBQPMHZXGDFX-QFIPXVFZSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-8de7f3182d95 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile OMETA802faa6e1b80-d0d42011b36a 434.931 0.901 0.000 0.912 8 5562 434.931 1 362.194 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F [M-H]- -1 negative N/A N/A N/A ZOCSXAVNDGMNBV-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-d0d42011b36a 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid OMETA802faa6e1b80-d8c27976746d 435.134 0.904 0.001 2.735 6 5564 435.133 1 226.887 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl [M-H]- -1 negative lcesiqft Alkaloids ZEUXAIYYDDCIRX-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-d8c27976746d 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid OMETA802faa6e1b80-1a2f63095659 445.199 0.839 0.001 2.262 10 5591 445.198 1 215.453 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 [M-H]- -1 negative orbitrap Alkaloids VTRAEEWXHOVJFV-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-1a2f63095659 5-amino-1-[2,6-dichloro-3-hydroxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile OMETA802faa6e1b80-587f80d4871a 450.926 0.859 0.000 0.406 15 5598 450.926 0 373.629 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C12H4Cl2F6N4O2S/c13-4-1-3(11(15,16)17)8(25)6(14)7(4)24-10(22)9(5(2-21)23-24)27(26)12(18,19)20/h1,25H,22H2 C1=C(C(O)=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F [M-H]- -1 negative lcesiqft N/A N/A N/A HQAOXGNSQGPTGQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-587f80d4871a [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate OMETA802faa6e1b80-4e8a0fbe36bc 463.234 0.898 0.093 201.328 7 5623 463.327 0 424.116 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3/t13-,17?,19-,20+,21+,22?,23-,24+,25+/m0/s1 O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(COC(=O)C)CCCC4(C)C3C2 [M-H]- -1 negative esiqft Terpenoids Diterpenoids Cassane diterpenoids HDDNZVWBRRAOGK-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-4e8a0fbe36bc 2-[dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azaniumyl]acetate OMETA802faa6e1b80-f8495a5853ea 569.078 0.709 0.001 2.574 11 5763 569.077 1 349.795 specs_ms.mgf PUBLIC_LIBRARIES_CLEANED InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3 C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] [M-H]- -1 negative lcesiqft N/A N/A N/A OKOCIUJVPQKDLL-UHFFFAOYSA-N mzspec:OMETALIBRARY:OMETA802faa6e1b80-f8495a5853ea