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 D-PANTOTHENIC ACID EMBL-MCF_spec127956 220.118 0.819 0.000 1.941 6 279 220.118 1 36.528 specs_ms.mgf EMBL-MCF InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids GHOKWGTUZJEAQD-ZETCQYMHSA-N mzspec:OMETALIBRARY:EMBL-MCF_spec127956 Sulphadimethoxine CCMSLIB00000078360 311.081 0.783 0.000 0.000 8 1140 311.081 1 204.064 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART2 N/A N(C1=NC(=NC(=C1)OC)OC)S(C2=CC=C(C=C2)N)(=O)=O [M+H] 1 LC-ESI Positive qTof Alkaloids ZZORFUFYDOWNEF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000078360 Curcumin CCMSLIB00000078313 369.133 0.764 0.001 2.728 8 1782 369.134 1 282.524 specs_ms.mgf GNPS-SELLECKCHEM-FDA-PART2 N/A C1(=C(C=CC(=C1)/C=C/C(/C=C(/C=C/C2=CC=C(C(=C2)OC)O)O)=O)O)OC [M+H] 1 LC-ESI Positive qTof Shikimates and Phenylpropanoids Diarylheptanoids Linear diarylheptanoids ZIUSSTSXXLLKKK-KOBPDPAPSA-N mzspec:OMETALIBRARY:CCMSLIB00000078313 (2S)-2-Azaniumyl-3-(1H-indol-3-yl)propanoate UA005701 205.097 0.712 0.003 13.689 6 164 205.100 1 21.629 specs_ms.mgf MASSBANK InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N M+H 1 ESI Positive LC-ESI-QFT Amino acids and Peptides Small peptides Aminoacids QIVBCDIJIAJPQS-VIFPVBQESA-N mzspec:OMETALIBRARY:UA005701 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid LU087003 220.118 0.845 0.000 0.416 6 279 220.118 1 36.528 specs_ms.mgf MASSBANK InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids GHOKWGTUZJEAQD-ZETCQYMHSA-N mzspec:OMETALIBRARY:LU087003 2-[dodecyl(2-hydroxyethyl)amino]ethanol LU030803 274.274 0.977 0.001 3.227 8 759 274.275 1 259.035 specs_ms.mgf MASSBANK InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 CCCCCCCCCCCCN(CCO)CCO M+H 1 ESI Positive LC-ESI-QFT N/A N/A N/A NKFNBVMJTSYZDV-UHFFFAOYSA-N mzspec:OMETALIBRARY:LU030803 3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine EA282111 278.190 0.835 0.001 2.523 9 802 278.191 1 232.083 specs_ms.mgf MASSBANK InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C M+H 1 ESI Positive LC-ESI-ITFT Alkaloids Tyrosine alkaloids Aporphine alkaloids KRMDCWKBEZIMAB-UHFFFAOYSA-N mzspec:OMETALIBRARY:EA282111 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid RP030402 279.232 0.754 0.040 142.953 8 811 279.192 1 224.893 specs_ms.mgf MASSBANK InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O M+H 1 ESI Positive LC-ESI-QTOF Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids DTOSIQBPPRVQHS-PDBXOOCHSA-N mzspec:OMETALIBRARY:RP030402 (9Z,12Z)-octadeca-9,12-dienoic acid EQ331602 281.247 0.812 0.000 1.736 9 827 281.247 1 214.494 specs_ms.mgf MASSBANK InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- CCCCC/C=C\C/C=C\CCCCCCCC(=O)O M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids OYHQOLUKZRVURQ-HZJYTTRNSA-N mzspec:OMETALIBRARY:EQ331602 (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one NA000154 286.144 0.966 0.000 0.747 9 870 286.144 1 277.435 specs_ms.mgf MASSBANK InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 M+H 1 ESI Positive LC-ESI-ITFT Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:NA000154 Tetradecyldiethanolamine LU100204 302.305 0.804 0.001 2.019 6 1028 302.306 1 292.894 specs_ms.mgf MASSBANK InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 CCCCCCCCCCCCCCN(CCO)CCO M+H 1 ESI Positive LC-ESI-QFT N/A N/A N/A CPHJEACXPATRSU-UHFFFAOYSA-N mzspec:OMETALIBRARY:LU100204 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide EA018304 311.081 0.842 0.000 0.294 9 1140 311.081 1 204.064 specs_ms.mgf MASSBANK InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC M+H 1 ESI Positive LC-ESI-ITFT Alkaloids ZZORFUFYDOWNEF-UHFFFAOYSA-N mzspec:OMETALIBRARY:EA018304 (Z)-N-(2-hydroxyethyl)octadec-9-enamide RP003102 326.305 0.788 0.000 1.216 8 1320 326.305 1 377.877 specs_ms.mgf MASSBANK InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- CCCCCCCC/C=C\CCCCCCCC(=O)NCCO M+H 1 ESI Positive LC-ESI-QTOF Fatty acids Fatty amides N-acyl ethanolamines (endocannabinoids) BOWVQLFMWHZBEF-KTKRTIGZSA-N mzspec:OMETALIBRARY:RP003102 carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium UP000275 343.296 0.708 0.000 1.422 6 1515 343.296 1 254.983 specs_ms.mgf MASSBANK InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O M 1 ESI Positive LC-ESI-ITFT N/A N/A N/A MRUAUOIMASANKQ-UHFFFAOYSA-O mzspec:OMETALIBRARY:UP000275 dioctyl benzene-1,2-dicarboxylate RP019803 391.284 0.923 0.000 0.780 6 1993 391.284 1 2.570 specs_ms.mgf MASSBANK InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC M+H 1 ESI Positive LC-ESI-QTOF Fatty acids Fatty esters Wax monoesters MQIUGAXCHLFZKX-UHFFFAOYSA-N mzspec:OMETALIBRARY:RP019803 (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate EQ307403 391.086 0.770 0.194 495.509 6 1994 391.280 1 278.399 specs_ms.mgf MASSBANK InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 Cl/C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C M+H 1 ESI Positive LC-ESI-QFT Shikimates and Phenylpropanoids RLLPVAHGXHCWKJ-UHFFFAOYSA-N mzspec:OMETALIBRARY:EQ307403 (2S)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid RP029702 396.347 0.725 0.001 2.002 6 2036 396.348 1 417.436 specs_ms.mgf MASSBANK InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/b12-11-/t22-/m0/s1 CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O M+H 1 ESI Positive LC-ESI-QTOF N/A N/A N/A UMOAAMQGRRCHPA-GJCOWUBNSA-N mzspec:OMETALIBRARY:RP029702 Tris(2-butoxyethyl) phosphate SM880602 399.251 0.878 0.000 0.994 11 2055 399.251 1 334.736 specs_ms.mgf MASSBANK InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC M+H 1 ESI Positive LC-ESI-QFT Fatty acids Glycerophospholipids Glycerophosphocholines WTLBZVNBAKMVDP-UHFFFAOYSA-N mzspec:OMETALIBRARY:SM880602 tributyl 2-acetyloxypropane-1,2,3-tricarboxylate LU052302 403.233 0.878 0.000 0.984 7 2088 403.233 1 370.945 specs_ms.mgf MASSBANK InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3 CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty esters Wax monoesters QZCLKYGREBVARF-UHFFFAOYSA-N mzspec:OMETALIBRARY:LU052302 Tomatidine NA001112 416.352 0.772 0.001 1.686 8 2225 416.353 1 251.113 specs_ms.mgf MASSBANK InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 M+H 1 ESI Positive LC-ESI-ITFT N/A N/A N/A XYNPYHXGMWJBLV-VXPJTDKGSA-N mzspec:OMETALIBRARY:NA001112 2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate RP026103 454.293 0.780 0.000 0.470 10 2494 454.293 1 314.205 specs_ms.mgf MASSBANK InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN M+H 1 ESI Positive LC-ESI-QTOF N/A N/A N/A YVYMBNSKXOXSKW-HXUWFJFHSA-N mzspec:OMETALIBRARY:RP026103 (3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate RP012103 496.340 0.848 0.017 33.878 7 2725 496.323 1 202.314 specs_ms.mgf MASSBANK InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C M+H 1 ESI Positive LC-ESI-QTOF N/A N/A N/A ASWBNKHCZGQVJV-UHFFFAOYSA-N mzspec:OMETALIBRARY:RP012103 Pantothenic acid FiehnHILIC000655 220.118 0.826 0.000 1.802 6 279 220.118 1 36.528 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/O)O M+H 1 ESI Positive LC-ESI-QFT Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids GHOKWGTUZJEAQD-ZETCQYMHSA-N mzspec:OMETALIBRARY:FiehnHILIC000655 gamma-Glutamylleucine FiehnHILIC001952 261.145 0.859 0.000 1.052 7 644 261.145 1 36.115 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 CC(C)C[C@@H](C(=O)O)/N=C(/CC[C@@H](C(=O)O)N)\O M+H 1 ESI Positive LC-ESI-QTOF Amino acids and Peptides Small peptides Dipeptides MYFMARDICOWMQP-YUMQZZPRSA-N mzspec:OMETALIBRARY:FiehnHILIC001952 Piperine FiehnHILIC000698 286.143 0.965 0.001 2.880 9 870 286.144 1 277.435 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C1CCN(CC1)C(=O)/C=C/C=C/C2=CC=C3C(=C2)OCO3 M+H 1 ESI Positive LC-ESI-QFT Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:FiehnHILIC000698 Erucamide FiehnHILIC001919 338.342 0.818 0.000 1.173 9 1461 338.342 1 387.447 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- CCCCCCCC/C=C\CCCCCCCCCCCC(=N)O M+H 1 ESI Positive LC-ESI-QTOF Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:FiehnHILIC001919 Tyr-Tyr FiehnHILIC000828 345.144 0.834 0.001 2.299 7 1524 345.145 1 68.661 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1 C1=C(C=CC(=C1)O)C[C@@H](/C(=N/[C@@H](CC2=CC=C(C=C2)O)C(=O)O)/O)N M+H 1 ESI Positive LC-ESI-QFT N/A N/A N/A JAQGKXUEKGKTKX-HOTGVXAUSA-N mzspec:OMETALIBRARY:FiehnHILIC000828 Biliverdin FiehnHILIC001799 583.255 0.807 0.001 2.407 7 3017 583.256 2 257.573 specs_ms.mgf FIEHN_HILIC_LIBRARY InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15- C=CC/1=C(C)C(=N\C1=C/C2=C(C)C(=C(/C=C3/C(=C(C)C(=N3)/C=C\4/C(=C(C=C)C(=N4)O)C)CCC(=O)O)N2)CCC(=O)O)O M+H 1 ESI Positive LC-ESI-QTOF N/A N/A N/A QBUVFDKTZJNUPP-BBROENKCSA-N mzspec:OMETALIBRARY:FiehnHILIC001799 Kaurane CCMSLIB00005719951 273.258 0.895 0.000 0.000 7 748 273.258 1 340.496 specs_ms.mgf LDB_POSITIVE """InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1""" C[C@@]12CCCC([C@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)C3)(C)C [M+H] 1 LC-ESI Positive Orbitrap Terpenoids Diterpenoids Kaurane and Phyllocladane diterpenoids|Podocarpane diterpenoids ONVABDHFQKWOSV-HPUSYDDDSA-N mzspec:OMETALIBRARY:CCMSLIB00005719951 TRYPTOPHAN VF-NPL-QEHF003476 205.097 0.816 0.003 13.912 7 164 205.100 1 21.629 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 O=C(O)C(N)CC1=CNC=2C=CC=CC21 M+H 1 ESI Positive ESI-QFT Amino acids and Peptides Small peptides Aminoacids QIVBCDIJIAJPQS-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF003476 MUCIC ACID VF-NPL-QEHF011368 228.071 0.892 0.125 546.334 7 327 228.196 1 234.856 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- O=C(O)C(O)C(O)C(O)C(O)C(=O)O M+NH4 1 ESI Positive ESI-QFT Fatty acids Fatty Acids and Conjugates Dicarboxylic acids DSLZVSRJTYRBFB-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF011368 lenticin VF-NPL-QEHF001173 247.144 0.835 0.000 0.432 7 473 247.144 1 95.039 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 O=C([O-])C(CC1=CNC=2C=CC=CC21)[N+](C)(C)C M+H 1 ESI Positive ESI-QFT N/A N/A N/A AOHCBEAZXHZMOR-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF001173 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide VF-NPL-QEHF006001 252.232 0.804 0.005 20.508 7 564 252.227 1 247.426 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ OC(=NCC(C)C)C=CC=CCCCCCCC M+H 1 ESI Positive ESI-QFT Fatty acids Fatty amides N-acyl amines BBRMJCAPNGJKEM-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF006001 cyclo(tyrosyl-prolyl) VF-NPL-QEHF019843 283.105 0.949 0.071 249.655 7 840 283.176 1 113.158 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) O=C1N2CCCC2C(O)=NC1CC3=CC=C(O)C=C3 M+Na 1 ESI Positive ESI-QFT Amino acids and Peptides Small peptides Dipeptides LSGOTAXPWMCUCK-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF019843 PIPERINE VF-NPL-QEHF000638 286.144 0.975 0.000 0.853 10 870 286.144 1 277.435 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3 M+H 1 ESI Positive ESI-QFT Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000638 Piperanine VF-NPL-QEHF023419 288.159 0.938 0.001 2.012 8 886 288.160 1 274.253 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+ O=C(C=CCCC1=CC=C2OCOC2=C1)N3CCCCC3 M+H 1 ESI Positive ESI-QFT Alkaloids Lysine alkaloids Piperidine alkaloids QHWOFMXDKFORMO-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF023419 N-Acetylmuramic Acid VF-NPL-QEHF027064 294.118 0.881 0.001 2.179 6 935 294.119 1 23.151 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 O=C(O)C(OC1C(O)C(OC(O)C1N=C(O)C)CO)C M+H 1 ESI Positive ESI-QFT Carbohydrates Aminosugars and aminoglycosides Aminosugars MNLRQHMNZILYPY-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF027064 ANISOMYCIN VF-NPL-QEHF027600 304.095 0.814 0.206 678.805 6 1044 304.301 1 416.009 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1 O=C(OC1C(O)CNC1CC2=CC=C(OC)C=C2)C M+K 1 ESI Positive ESI-QFT Alkaloids Ornithine alkaloids Pyrrolidine alkaloids YKJYKKNCCRKFSL-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF027600 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione VF-NPL-QEHF006052 342.998 0.846 0.298 868.822 9 1515 343.296 1 254.983 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C15H9ClO6/c16-12-9(19)3-7-11(15(12)22)14(21)10-6(13(7)20)1-5(4-17)2-8(10)18/h1-3,17-19,22H,4H2 O=C1C2=CC(O)=C(Cl)C(O)=C2C(=O)C3=C(O)C=C(C=C13)CO M+Na 1 ESI Positive ESI-QFT N/A N/A N/A GPTPSPAFUZTDEG-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF006052 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid VF-NPL-QTOF002099 348.273 0.725 0.002 4.557 8 1564 348.275 1 232.932 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C18H34O5/c1-2-3-4-5-6-8-15(19)11-13-17(21)14-12-16(20)9-7-10-18(22)23/h11,13,15-17,19-21H,2-10,12,14H2,1H3,(H,22,23)/b13-11- O=C(O)CCCC(O)CCC(O)C=CC(O)CCCCCCC M+NH4 1 ESI Positive LC-ESI-QTOF N/A N/A N/A FITAKYVPWCVTII-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QTOF002099 (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one VF-NPL-QEHF001231 369.133 0.931 0.001 1.984 10 1782 369.134 1 282.524 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 M+H 1 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Diarylheptanoids Linear diarylheptanoids ZIUSSTSXXLLKKK-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF001231 Cholic Acid VF-NPL-QEHF000523 426.321 0.877 0.001 1.360 13 2313 426.322 1 230.996 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C M+NH4 1 ESI Positive ESI-QFT Terpenoids Steroids Cholane steroids BHQCQFFYRZLCQQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000523 3-[3-[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid VF-NPL-QEHF017326 432.151 0.726 0.130 299.984 6 2348 432.281 1 145.140 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27) O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O M+NH4 1 ESI Positive ESI-QFT Carbohydrates Nucleosides Purine nucleosides VEDWXCWBMDQNCV-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF017326 Biliverdin VF-NPL-QEHF000101 583.255 0.840 0.001 1.465 8 3017 583.256 2 257.573 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15- O=C1N=C(C=C2NC(=CC=3NC(C=C4N=C(O)C(=C4C=C)C)=C(C3CCC(=O)O)C)C(=C2C)CCC(=O)O)C(=C1C=C)C M+H 1 ESI Positive ESI-QFT Alkaloids RCNSAJSGRJSBKK-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF000101 ACARBOSE VF-NPL-QEHF028090 684.211 0.837 0.007 10.526 17 3259 684.204 1 483.581 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3 O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO M+K 1 ESI Positive ESI-QFT N/A N/A N/A CEMXHAPUFJOOSV-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF028090 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methoxychromen-2-one VF-NPL-QEHF007852 685.174 0.879 0.029 42.224 19 3260 685.203 1 483.085 specs_ms.mgf VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3/t9-,10-,15+,17-,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-,28+/m0/s1 O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(C)C(O)C(O)C5O)C(OC)=CC2C=C1 M+K 1 ESI Positive ESI-QFT Shikimates and Phenylpropanoids Coumarins Simple coumarins LLQBCHODNVGKSF-UHFFFAOYSA-N mzspec:OMETALIBRARY:VF-NPL-QEHF007852 NCGC00385962-01_C16H24O3_ CCMSLIB00000854835 247.169 0.929 0.002 8.087 8 478 247.167 1 143.354 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3/b3-2-,7-5+,13-9+ CC1C\C=C\C=C/CCCCC(O)C\C=C\C(=O)O1 M-H2O+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Polyketides Macrolides Polyene macrolides IKJZVOVTPXBUBG-QVWJMUBJSA-N mzspec:OMETALIBRARY:CCMSLIB00000854835 NCGC00385919-01_C20H34O_2-Penten-1-ol, 5-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, (2E)- CCMSLIB00000855460 273.257 0.867 0.001 3.685 8 748 273.258 1 340.496 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11- CC(/CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/CO M-H2O+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Diterpenoids Labdane diterpenoids NERNKRPBSOBEHC-PTNGSMBKSA-N mzspec:OMETALIBRARY:CCMSLIB00000855460 NCGC00169702-02!(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one [IIN-based: Match] CCMSLIB00005722740 277.180 0.953 0.000 0.000 7 795 277.180 1 262.027 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m1/s1 CCCCC[C@@H](O)CC(=O)CCC1=CC(OC)=C(O)C=C1 [M-H2O+H]+ 1 LC-ESI Positive Orbitrap NLDDIKRKFXEWBK-CQSZACIVSA-N mzspec:OMETALIBRARY:CCMSLIB00005722740 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] CCMSLIB00005722215 279.233 0.771 0.041 146.887 9 811 279.192 1 224.893 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) CCCCCCCCC1OC1C(O)CCCCCCC(O)=O [M-2H2O+H]+ 1 LC-ESI Positive Orbitrap Fatty acids Octadecanoids Other Octadecanoids GQEOLYBERRZZCE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005722215 NCGC00094872-09_C17H19NO3_(2E,4E)-5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one CCMSLIB00000850601 286.144 0.705 0.000 0.000 6 870 286.144 1 277.435 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N3CCCCC3 M+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:CCMSLIB00000850601 NCGC00385919-01_C20H34O_2-Penten-1-ol, 5-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl-, (2E)- CCMSLIB00000855458 291.268 0.707 0.007 24.098 8 917 291.261 1 379.388 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11- CC(/CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/CO M+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Diterpenoids Labdane diterpenoids NERNKRPBSOBEHC-PTNGSMBKSA-N mzspec:OMETALIBRARY:CCMSLIB00000855458 NCGC00385642-01!1,4-dihydroxyheptadec-16-en-2-yl acetate [IIN-based: Match] CCMSLIB00005722082 311.258 0.744 0.012 38.532 6 1149 311.246 1 226.830 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3 CC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C [M-H2O+H]+ 1 LC-ESI Positive Orbitrap Fatty acids Fatty acyls Fatty alcohols LUIGTZGBXWZJAX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005722082 NCGC00169702-02!(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one CCMSLIB00000847635 312.217 0.843 0.000 0.000 6 1154 312.217 1 263.147 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m1/s1 CCCCC[C@@H](O)CC(=O)CCC1=CC(OC)=C(O)C=C1 M+NH4 1 LC-ESI positive Maxis II HD Q-TOF Bruker NLDDIKRKFXEWBK-CQSZACIVSA-N mzspec:OMETALIBRARY:CCMSLIB00000847635 NCGC00347382-02!(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one CCMSLIB00000848519 342.206 0.766 0.001 2.943 9 1498 342.207 1 331.406 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+ O=C(\C=C\CCCC\C=C\C1=CC=C2OCOC2=C1)N3CCCCC3 M+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Alkaloids Lysine alkaloids Piperidine alkaloids PKLGRWSJBLGIBF-JMQWPVDRSA-N mzspec:OMETALIBRARY:CCMSLIB00000848519 NCGC00095321-06!(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one CCMSLIB00000848521 369.133 0.749 0.001 2.728 8 1782 369.134 1 282.524 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- COC1=CC(\C=C\C(=O)\C=C(O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O M+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Diarylheptanoids Linear diarylheptanoids ZIUSSTSXXLLKKK-KOBPDPAPSA-N mzspec:OMETALIBRARY:CCMSLIB00000848521 NCGC00247500-02!(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide CCMSLIB00000848948 384.253 0.714 0.001 2.621 7 1947 384.254 1 369.918 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+ CC(C)CNC(=O)\C=C\C=C\CCCCCC\C=C\C1=CC2=C(OCO2)C=C1 M+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Fatty acids Fatty amides N-acyl amines FPMPOFBEYSSYDQ-AUVZEZIHSA-N mzspec:OMETALIBRARY:CCMSLIB00000848948 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- CCMSLIB00000853048 415.211 0.937 0.001 2.425 6 2211 415.212 1 288.473 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C M-H2O+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00000853048 NCGC00180384-03_C22H32O6_(1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate CCMSLIB00000855806 415.209 0.824 0.073 175.810 7 2217 415.282 1 298.255 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C22H32O6/c1-12(2)15-10-17-20(5,11-16(15)24)9-8-18(22(17,7)28-14(4)23)26-19(25)21(6)13(3)27-21/h13,17-18H,8-11H2,1-7H3/t13?,17-,18-,20-,21?,22+/m1/s1 CC1OC1(C)C(=O)O[C@@H]2CC[C@]3(C)CC(=O)C(C[C@H]3[C@]2(C)OC(C)=O)=C(C)C M+Na 1 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Sesquiterpenoids Eudesmane sesquiterpenoids APZBLWQCTHVAMR-XRZTVBGOSA-N mzspec:OMETALIBRARY:CCMSLIB00000855806 NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate CCMSLIB00000853386 432.238 0.843 0.001 2.330 6 2344 432.239 1 288.063 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3 CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C M+ACN+H 1 LC-ESI positive Maxis II HD Q-TOF Bruker Terpenoids Diterpenoids Tetracyclic diterpenoids|Tigliane diterpenoids WZYGIALDVOKLLL-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000853386 NCGC00385199-01!2-[3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-5,7-dihydroxychromen-4-one CCMSLIB00000847749 628.187 0.837 0.009 14.283 18 3153 628.196 1 437.419 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-13-2-1-9(14-6-12(32)19-11(31)4-10(30)5-16(19)39-14)3-15(13)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 OC[C@H]1O[C@@H](OC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C=C2)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)[C@H](O)[C@@H](O)[C@@H]1O M+NH4 1 LC-ESI positive Maxis II HD Q-TOF Bruker Shikimates and Phenylpropanoids Flavonoids Flavones XKAYFELZCPZDEK-IPOZFMEPSA-N mzspec:OMETALIBRARY:CCMSLIB00000847749 NCGC00347819-02! [IIN-based on: CCMSLIB00000846894] CCMSLIB00005721489 667.229 0.750 0.140 209.845 6 3224 667.369 1 189.063 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE InChI=1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14-,18-,19+,20-/m0/s1 C[C@@]12CC[C@H]3[C@@H]1C=C4C(=O)C5=CC=CC=C5C(=O)[C@]4(O2)[C@@]3(C)C=O [2M+Na]+ 1 LC-ESI Positive qTof Polyketides Naphthalenes Naphthoquinones NSNGIRMJTMEZBF-YJKZWKBDSA-N mzspec:OMETALIBRARY:CCMSLIB00005721489 METHYL VANILLATE - 40.0 eV CCMSLIB00005883366 183.065 0.812 0.079 431.595 6 70 182.986 1 3.029 specs_ms.mgf GNPS-LIBRARY N/A COC(=O)C1=CC(OC)=C(O)C=C1 M+H 1 ESI Positive Orbitrap Shikimates and Phenylpropanoids Phenolic acids (C6-C1) Simple phenolic acids BVWTXUYLKBHMOX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005883366 N-ACETYL-DL-GLUTAMIC ACID - 30.0 eV CCMSLIB00005884576 190.071 0.733 0.037 194.678 6 95 190.108 1 27.447 specs_ms.mgf GNPS-LIBRARY N/A CC(=O)NC(CCC(O)=O)C(O)=O M+H 1 ESI Positive Orbitrap Amino acids and Peptides Small peptides Dipeptides RFMMMVDNIPUKGG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005884576 D-TRYPTOPHAN - 50.0 eV CCMSLIB00005883948 205.097 0.787 0.003 14.656 6 164 205.100 1 21.629 specs_ms.mgf GNPS-LIBRARY N/A N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O M+H 1 ESI Positive Orbitrap Amino acids and Peptides Small peptides Aminoacids QIVBCDIJIAJPQS-SECBINFHSA-N mzspec:OMETALIBRARY:CCMSLIB00005883948 cyclo-(Val-Leu) CCMSLIB00000081184 213.159 0.802 0.061 286.122 6 227 213.098 1 40.013 specs_ms.mgf GNPS-LIBRARY M+H 1 LC-ESI Positive Ion Trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000081184 D-PANTOTHENIC ACID - 40.0 eV CCMSLIB00005884607 220.118 0.820 0.000 0.000 6 279 220.118 1 36.528 specs_ms.mgf GNPS-LIBRARY N/A CC(C)(CO)C(O)C(=O)NCCC(O)=O M+H 1 ESI Positive Orbitrap Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids GHOKWGTUZJEAQD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005884607 Our team detected a feature with assigned 228.1956 m/z value. It's part of our data from a BCAEC metabolomic's analysis using a TripleTOF 5600+ mass spectrometer. If you find a peak with similar m/z value and the assigned MS2 matches our's, please contact us as it is important to understand BCAEC metabolome's changes under simulated T2DM culture condition. As additional information, SIRIUS 4.5.0 assigns C13H25NO2 as the most probable formula. CCMSLIB00005788027 228.196 0.826 0.000 0.000 8 327 228.196 1 234.856 specs_ms.mgf GNPS-LIBRARY M+H 1 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005788027 Piperyline CCMSLIB00000566778 272.120 0.837 0.008 29.383 6 738 272.128 1 256.276 specs_ms.mgf GNPS-LIBRARY O=C(N1CCCC1)/C=C/C=C/C2=CC=C3OCOC3=C2 M+H 0 LC-ESI Positive qTof Alkaloids Lysine alkaloids Piperidine alkaloids GQIJYUMTOUBHSH-IJIVKGSJSA-N mzspec:OMETALIBRARY:CCMSLIB00000566778 Cembrene CCMSLIB00005788101 273.258 0.756 0.000 0.000 6 748 273.258 1 340.496 specs_ms.mgf GNPS-LIBRARY C/C1=C\CC/C(C)=C/C/C=C(C)\C=C\C(C(C)C)CC1 M+H 1 LC-ESI Positive qTof Terpenoids Diterpenoids Cembrane diterpenoids DMHADBQKVWXPPM-HPKGDXISSA-N mzspec:OMETALIBRARY:CCMSLIB00005788101 sphingosin C16 (Artifact)-emf CCMSLIB00005463721 274.274 0.964 0.001 3.672 8 759 274.275 1 259.035 specs_ms.mgf GNPS-LIBRARY N/A N/A M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005463721 Piperin CCMSLIB00000081712 286.117 0.770 0.027 94.395 6 870 286.144 1 277.435 specs_ms.mgf GNPS-LIBRARY InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ O=C(/C=C/C=C/C1=CC=C(OCO2)C2=C1)N3CCCCC3 M+H 1 DI-ESI Positive qTof Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:CCMSLIB00000081712 Putative (3-hydroxyhexadecanoyl)glycine (aka Commendamide) CCMSLIB00004679239 330.264 0.735 0.002 6.006 8 1360 330.266 1 331.560 specs_ms.mgf GNPS-LIBRARY InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23) OC(CNC(CC(O)CCCCCCCCCCCCC)=O)=O M+H 1 LC-ESI Positive qTof Fatty acids Fatty amides N-acyl amines MZUHHHSFDVDBCZ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00004679239 CocamidopropylBetaine CCMSLIB00000077206 343.296 0.936 0.000 0.000 7 1515 343.296 1 254.983 specs_ms.mgf GNPS-LIBRARY N/A CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] M+H 1 ESI Positive Q-TOF N/A N/A N/A MRUAUOIMASANKQ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000077206 Tris(2-butoxyethyl) phosphate CCMSLIB00005436304 399.251 0.870 0.000 0.000 12 2055 399.251 1 334.736 specs_ms.mgf GNPS-LIBRARY M+H 1 ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005436304 Austinoneol CCMSLIB00006126983 415.211 0.991 0.001 2.425 6 2211 415.212 1 288.473 specs_ms.mgf GNPS-LIBRARY InChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m1/s1 CC1=C2CC3(C(C(=O)C(C3=C)(C2(CCC14C=CC(=O)OC4(C)C)C)C(=O)OC)O)C M+H 1 LC-ESI Positive Orbitrap N/A N/A N/A RVCGYSNUNXICAF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00006126983 Cholic acid CCMSLIB00005435974 426.322 0.799 0.000 0.000 10 2313 426.322 1 230.996 specs_ms.mgf GNPS-LIBRARY InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O M+NH4 1 LC-ESI Positive qTof Terpenoids Steroids Cholane steroids BHQCQFFYRZLCQQ-OELDTZBJSA-N mzspec:OMETALIBRARY:CCMSLIB00005435974 TOP 8 Psoriasis feature - Unknown FeatureID=4262 CCMSLIB00004684235 438.297 0.790 0.002 4.595 7 2392 438.299 1 322.919 specs_ms.mgf GNPS-LIBRARY M+H 1 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00004684235 Stercobilin CCMSLIB00001059689 595.350 0.760 0.001 1.640 13 3062 595.349 1 206.115 specs_ms.mgf GNPS-LIBRARY CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C M+H 1 LC-ESI Positive Orbitrap Alkaloids TYOWQSLRVAUSMI-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00001059689 Contaminants septum vial Thermo C4000-53 and C4000-54 serie CCMSLIB00005436263 610.184 0.806 0.001 1.600 13 3108 610.185 1 479.703 specs_ms.mgf GNPS-LIBRARY M+H 0 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005436263 Contaminant vial septum ThermoFisher C5000-44B CCMSLIB00005435823 628.196 0.865 0.000 0.000 14 3153 628.196 1 437.419 specs_ms.mgf GNPS-LIBRARY M+NH4 0 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005435823 Contaminant vial septum ThermoFisher C5000-44B CCMSLIB00005435822 702.215 0.817 0.001 1.478 16 3289 702.214 1 457.143 specs_ms.mgf GNPS-LIBRARY M+NH4 0 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005435822 Contaminant vial septum ThermoFisher C5000-44B CCMSLIB00005435824 776.234 0.866 0.000 0.000 15 3337 776.234 1 471.936 specs_ms.mgf GNPS-LIBRARY M+NH4 0 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005435824 MS_Contaminant_Sodium_Formate_Cluster CCMSLIB00000424739 838.835 0.719 0.005 5.966 6 3377 838.840 1 378.530 specs_ms.mgf GNPS-LIBRARY M+H 0 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000424739 PANTOTHENATE CCMSLIB00005464333 220.118 0.830 0.000 0.000 6 279 220.118 1 36.528 specs_ms.mgf GNPS-MSMLS """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" CC(C)(CO)C(O)C(=O)NCCC(O)=O M+H 1 ESI Positive Orbitrap Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids GHOKWGTUZJEAQD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00005464333 DEOXYCHOLATE CCMSLIB00005463909 357.279 0.830 0.001 2.733 11 1669 357.278 1 276.491 specs_ms.mgf GNPS-MSMLS InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C M-2H2O+H 1 ESI Positive Orbitrap Terpenoids Steroids Cholane steroids KXGVEGMKQFWNSR-LLQZFEROSA-N mzspec:OMETALIBRARY:CCMSLIB00005463909 BILIVERDIN CCMSLIB00005464527 583.255 0.789 0.001 1.674 6 3017 583.256 2 257.573 specs_ms.mgf GNPS-MSMLS """InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-""" CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N\C(=C\C2=NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O M+H 1 ESI Positive Orbitrap Alkaloids RCNSAJSGRJSBKK-YKSNQIBWSA-N mzspec:OMETALIBRARY:CCMSLIB00005464527 Spectral Match to Hexaethylene glycol from NIST14 [IIN-based: Match] CCMSLIB00005489414 283.175 0.955 0.001 3.556 7 840 283.176 1 113.158 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489414 PIPERINE [IIN-based: Match] CCMSLIB00005489354 286.143 0.967 0.001 3.519 10 870 286.144 1 277.435 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A [M+H]+ 1 LC-ESI Positive Orbitrap Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:CCMSLIB00005489354 Spectral Match to Enterolactone from NIST14 [IIN-based: Match] CCMSLIB00005489721 299.128 0.902 0.000 0.000 7 986 299.128 1 230.292 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489721 Spectral Match to Hexaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003134614] CCMSLIB00005489416 300.202 0.850 0.000 0.000 7 1000 300.202 1 113.005 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489416 Spectral Match to Sulfadimethoxine from NIST14 [IIN-based: Match] CCMSLIB00005489347 311.080 0.832 0.001 3.237 11 1140 311.081 1 204.064 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489347 Spectral Match to Carnosol from NIST14 [IIN-based: Match] CCMSLIB00005489766 331.190 0.757 0.001 3.041 12 1366 331.191 1 307.591 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489766 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based on: CCMSLIB00003139119] CCMSLIB00005489359 399.250 0.878 0.001 2.522 8 2055 399.251 1 334.736 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489359 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match] CCMSLIB00005489494 415.211 0.983 0.001 2.425 6 2211 415.212 1 288.473 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C [M+H]+ 1 LC-ESI Positive Orbitrap Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00005489494 Spectral Match to Nonaethylene glycol from NIST14 [IIN-based: Match] CCMSLIB00005489501 415.254 0.976 0.000 0.000 12 2214 415.254 1 149.667 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489501 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match] CCMSLIB00005489740 415.212 0.855 0.070 168.606 6 2217 415.282 1 298.255 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C [M+H]+ 1 LC-ESI Positive qTof Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00005489740 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 [IIN-based: Match] CCMSLIB00005489425 421.236 0.788 0.003 7.100 7 2268 421.233 1 334.891 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+Na]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489425 Spectral Match to Cholic acid from NIST14 [IIN-based: Match] CCMSLIB00005489353 426.321 0.875 0.001 2.291 14 2313 426.322 1 230.996 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489353 NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based on: CCMSLIB00000853048] CCMSLIB00005489497 432.238 0.962 0.001 2.330 9 2344 432.239 1 288.063 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1 CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C [M+NH4]+ 1 LC-ESI Positive Orbitrap Terpenoids Diterpenoids Abietane diterpenoids YOELDOOOBJSHSZ-SRFZOMHBSA-N mzspec:OMETALIBRARY:CCMSLIB00005489497 Spectral Match to Nonaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135822] CCMSLIB00005489344 432.281 0.889 0.000 0.000 8 2348 432.281 1 145.140 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489344 Spectral Match to Decaethylene glycol from NIST14 [IIN-based: Match] CCMSLIB00005489505 459.280 0.938 0.000 0.000 7 2517 459.280 2 195.374 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489505 Spectral Match to Decaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003135910] CCMSLIB00005489502 476.306 0.925 0.001 2.114 13 2591 476.307 1 145.295 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489502 Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003139839] CCMSLIB00005489358 496.338 0.869 0.015 30.251 9 2725 496.323 1 202.314 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489358 Spectral Match to Undecaethylene glycol from NIST14 [IIN-based: Match] CCMSLIB00005489519 503.307 0.971 0.000 0.000 13 2778 503.307 1 160.378 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489519 Spectral Match to Undecaethylene glycol from NIST14 [IIN-based on: CCMSLIB00003138750] CCMSLIB00005489509 520.332 0.937 0.002 3.871 15 2837 520.334 1 146.198 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489509 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based: Match] CCMSLIB00005489461 522.356 0.872 0.001 1.870 6 2842 522.357 1 325.779 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+H]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489461 PIPERINE [IIN-based on: CCMSLIB00004691702] CCMSLIB00005489356 593.262 0.878 0.001 1.646 6 3053 593.263 1 329.472 specs_ms.mgf GNPS-IIMN-PROPOGATED InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A [2M+Na]+ 1 LC-ESI Positive Orbitrap Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:CCMSLIB00005489356 Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] CCMSLIB00005489565 628.194 0.809 0.002 3.206 14 3153 628.196 1 437.419 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489565 Contaminant vial septum ThermoFisher C5000-44B [IIN-based on: CCMSLIB00005435816] CCMSLIB00005489665 684.198 0.802 0.006 8.742 14 3259 684.204 1 483.581 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489665 Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] CCMSLIB00005489570 702.213 0.768 0.001 1.391 16 3289 702.214 1 457.143 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489570 Contaminant vial septum ThermoFisher C5000-44B [IIN-based: Match] CCMSLIB00005489574 776.232 0.798 0.002 2.595 14 3337 776.234 1 471.936 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [M+NH4]+ 1 LC-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489574 Spectral Match to Deoxycholic acid from NIST14 [IIN-based: Match] CCMSLIB00005489751 785.591 0.917 0.002 2.564 16 3347 785.593 1 297.599 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [2M+H]+ 1 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489751 Spectral Match to Deoxycholic acid from NIST14 [IIN-based on: CCMSLIB00003138541] CCMSLIB00005489753 807.574 0.954 0.001 1.285 6 3364 807.575 1 298.099 specs_ms.mgf GNPS-IIMN-PROPOGATED N/A N/A [2M+Na]+ 1 LC-ESI Positive qTof N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00005489753 """(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" CCMSLIB00005464717 355.263 0.748 0.000 0.000 12 1655 355.263 1 280.826 specs_ms.mgf BILELIB19 """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1""" [H][C@@]([C@@H]([C@@]12C)CC[C@@H]1[C@@H](CCC(O)=O)C)(CC[C@H]3[C@]4(C)CC[C@H](O)C3)[C@@H]4CC2=O M-2H2O+H 1 ESI Positive qTof Terpenoids Steroids Cholane steroids CVNYHSDFZXHMMJ-KIHIVPLQSA-N mzspec:OMETALIBRARY:CCMSLIB00005464717 lithocholic acid CCMSLIB00005435551 359.294 0.715 0.001 2.803 12 1702 359.295 1 338.143 specs_ms.mgf BILELIB19 1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20+,21+,23?,24?/m1/s1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C M-H2O+H 1 ESI Positive Orbitrap Terpenoids Steroids Cholane steroids SMEROWZSTRWXGI-HVATVPOCSA-N mzspec:OMETALIBRARY:CCMSLIB00005435551 """(R)-4-((1R,3S,5S,7R,8S,9S,10S,12S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" CCMSLIB00005465782 407.279 0.783 0.000 0.000 11 2134 407.279 1 242.901 specs_ms.mgf BILELIB19 """InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1""" C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])[C@H](O)C[C@@]4([H])[C@]3(C)[C@H](O)C[C@@H](O)C4)CCC(O)=O M-H2O+H 1 ESI Positive qTof Terpenoids Steroids Cholane steroids UYVVLXVBEQAATF-WAIVXGPNSA-N mzspec:OMETALIBRARY:CCMSLIB00005465782 """(R)-4-((3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" CCMSLIB00005465687 415.282 0.943 0.070 168.578 6 2211 415.212 1 288.473 specs_ms.mgf BILELIB19 """InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1""" [H][C@@]12[C@H](O)C[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C M+Na 1 ESI Positive qTof Terpenoids Steroids Cholane steroids RUDATBOHQWOJDD-JGFDLHJZSA-N mzspec:OMETALIBRARY:CCMSLIB00005465687 """(4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" CCMSLIB00005464689 785.593 0.897 0.000 0.000 13 3347 785.593 1 297.599 specs_ms.mgf BILELIB19 """InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1""" [H][C@]12[C@@H](O)C[C@]3([C@@H]([C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](O)C2)CC[C@@H]4[C@@H](CCC(O)=O)C)[H] 2M+H 1 ESI Positive qTof Terpenoids Steroids Cholane steroids DGABKXLVXPYZII-SIBKNCMHSA-N mzspec:OMETALIBRARY:CCMSLIB00005464689 """(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid""" CCMSLIB00005464897 803.543 0.916 0.001 1.215 6 3360 803.544 1 447.880 specs_ms.mgf BILELIB19 """InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1""" C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(O)=O 2M+Na 1 ESI Positive qTof Terpenoids Steroids Cholane steroids|Pregnane steroids RFZOTNNDUHYGNN-RQBLKUNCSA-N mzspec:OMETALIBRARY:CCMSLIB00005464897 """(R)-4-((3R,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" CCMSLIB00005464832 807.575 0.900 0.000 0.000 7 3364 807.575 1 298.099 specs_ms.mgf BILELIB19 """InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1""" C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@@H](O)C4)CCC(O)=O 2M+Na 1 ESI Positive qTof Terpenoids Steroids Cholane steroids KXGVEGMKQFWNSR-DNZDVJRKSA-N mzspec:OMETALIBRARY:CCMSLIB00005464832 MLS001148602-01! CCMSLIB00000084763 311.083 0.720 0.002 6.475 7 1140 311.081 1 204.064 specs_ms.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE N/A COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 M+H 1 LC-ESI Positive qTof Alkaloids ZZORFUFYDOWNEF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00000084763 Spectral Match to Gly-Leu from NIST14 CCMSLIB00003135511 189.124 0.911 0.000 0.000 7 92 189.124 1 34.089 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 CC(C)C[C@@H](C(=O)O)NC(=O)CN M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides DKEXFJVMVGETOO-LURJTMIESA-N mzspec:OMETALIBRARY:CCMSLIB00003135511 Spectral Match to Jasmonic acid from NIST14 CCMSLIB00003138867 211.133 0.864 0.000 0.000 6 219 211.133 1 158.181 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O M+H 1 ESI Positive qTof Fatty acids Octadecanoids Jasmonic acids ZNJFBWYDHIGLCU-HWKXXFMVSA-N mzspec:OMETALIBRARY:CCMSLIB00003138867 Spectral Match to Val-Pro from NIST14 CCMSLIB00003134913 215.139 0.946 0.000 0.000 6 241 215.139 1 24.752 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8-/m0/s1 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N M+H 1 ESI Positive qTof N/A N/A N/A GIAZPLMMQOERPN-YUMQZZPRSA-N mzspec:OMETALIBRARY:CCMSLIB00003134913 Spectral Match to Pantothenic acid from NIST14 CCMSLIB00003138376 220.118 0.875 0.000 0.000 7 279 220.118 1 36.528 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O M+H 1 ESI Positive qTof Fatty acids Fatty Acids and Conjugates Hydroxy fatty acids GHOKWGTUZJEAQD-ZETCQYMHSA-N mzspec:OMETALIBRARY:CCMSLIB00003138376 Spectral Match to Gly-Phe from NIST14 CCMSLIB00003137620 223.108 0.974 0.000 0.000 6 299 223.108 1 57.485 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN M+H 1 ESI Positive qTof N/A N/A N/A JBCLFWXMTIKCCB-VIFPVBQESA-N mzspec:OMETALIBRARY:CCMSLIB00003137620 Spectral Match to Leu-Pro from NIST14 CCMSLIB00003137659 229.155 0.982 0.000 0.000 7 332 229.155 1 40.082 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1 CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides VTJUNIYRYIAIHF-IUCAKERBSA-N mzspec:OMETALIBRARY:CCMSLIB00003137659 Spectral Match to Val-Ile from NIST14 CCMSLIB00003134815 231.171 0.951 0.000 0.000 6 357 231.171 1 71.264 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides PNVLWFYAPWAQMU-CIUDSAMLSA-N mzspec:OMETALIBRARY:CCMSLIB00003134815 Spectral Match to Thr-Ile from NIST14 CCMSLIB00003137578 233.150 0.729 0.002 8.573 7 364 233.148 1 40.744 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides LUMXICQAOKVQOB-YWIQKCBGSA-N mzspec:OMETALIBRARY:CCMSLIB00003137578 Spectral Match to Leu-Ile from NIST14 CCMSLIB00003139268 245.186 0.891 0.000 0.000 7 462 245.186 1 104.259 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides AZLASBBHHSLQDB-GUBZILKMSA-N mzspec:OMETALIBRARY:CCMSLIB00003139268 Spectral Match to Val-Met from NIST14 CCMSLIB00003138480 249.126 0.933 0.001 3.981 6 511 249.127 1 35.320 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15) CC(C)C(C(=O)NC(CCSC)C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides YSGSDAIMSCVPHG-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003138480 Spectral Match to Palmitelaidic acid from NIST14 CCMSLIB00003136157 255.232 0.856 0.013 50.936 9 591 255.219 1 253.042 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ CCCCCC/C=C/CCCCCCCC(=O)O M+H 1 ESI Positive qTof Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids SECPZKHBENQXJG-BQYQJAHWSA-N mzspec:OMETALIBRARY:CCMSLIB00003136157 Spectral Match to Ile-Lys from NIST14 CCMSLIB00003137734 260.197 0.877 0.144 553.357 7 624 260.053 1 17.323 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18) CCC(C)C(C(=O)NC(CCCCN)C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides UWBDLNOCIDGPQE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003137734 Spectral Match to Ile-Lys from NIST14 CCMSLIB00003137734 260.197 0.797 0.073 280.549 6 626 260.124 1 20.403 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18) CCC(C)C(C(=O)NC(CCCCN)C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides UWBDLNOCIDGPQE-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003137734 Spectral Match to Lys-Ile from NIST14 CCMSLIB00003135674 260.196 0.878 0.001 3.753 7 633 260.197 1 21.476 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides FMIIKPHLJKUXGE-GUBZILKMSA-N mzspec:OMETALIBRARY:CCMSLIB00003135674 Spectral Match to Met-Leu from NIST14 CCMSLIB00003139611 263.142 0.861 0.001 3.827 8 657 263.143 1 116.795 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N M+H 1 ESI Positive qTof N/A N/A N/A PBOUVYGPDSARIS-IUCAKERBSA-N mzspec:OMETALIBRARY:CCMSLIB00003139611 Spectral Match to Thiamine cation from NIST14 CCMSLIB00003136817 265.112 0.856 0.002 7.597 7 663 265.114 1 15.135 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A Cat 1 ESI Positive IT/ion trap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003136817 Spectral Match to Val-Gly-Val from NIST14 CCMSLIB00003134519 274.176 0.789 0.001 3.673 7 755 274.177 1 52.237 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H23N3O4/c1-6(2)9(13)11(17)14-5-8(16)15-10(7(3)4)12(18)19/h6-7,9-10H,5,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)N M+H 1 ESI Positive QQQ Amino acids and Peptides Small peptides Tripeptides XXROXFHCMVXETG-UWVGGRQHSA-N mzspec:OMETALIBRARY:CCMSLIB00003134519 Spectral Match to Amitriptyline from NIST14 CCMSLIB00003134726 278.190 0.795 0.001 3.620 9 802 278.191 1 232.083 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 M+H 1 ESI Positive QQQ Alkaloids Tyrosine alkaloids Aporphine alkaloids KRMDCWKBEZIMAB-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003134726 Spectral Match to Triphenylphosphine oxide from NIST14 CCMSLIB00003139011 279.093 0.819 0.001 3.608 7 806 279.094 1 249.917 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3 M+H 1 ESI Positive qTof Shikimates and Phenylpropanoids FIQMHBFVRAXMOP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003139011 Spectral Match to Tyr-Pro from NIST14 CCMSLIB00003138018 279.133 0.949 0.001 3.608 6 809 279.134 1 42.010 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1 C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)O M+H 1 ESI Positive QQQ N/A N/A N/A VNYDHJARLHNEGA-RYUDHWBXSA-N mzspec:OMETALIBRARY:CCMSLIB00003138018 Spectral Match to Phe-Leu from NIST14 CCMSLIB00003136144 279.170 0.890 0.001 3.498 7 810 279.171 1 142.457 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides RFCVXVPWSPOMFJ-STQMWFEESA-N mzspec:OMETALIBRARY:CCMSLIB00003136144 Spectral Match to 9(10)-EpOME from NIST14 CCMSLIB00003134812 279.231 0.753 0.039 139.675 8 811 279.192 1 224.893 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O M+H-H2O 1 ESI Positive qTof Fatty acids Octadecanoids Other Octadecanoids FBUKMFOXMZRGRB-YFHOEESVSA-N mzspec:OMETALIBRARY:CCMSLIB00003134812 Spectral Match to Asn-Phe from NIST14 CCMSLIB00003135381 280.129 0.865 0.001 3.595 10 815 280.130 1 56.518 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C13H17N3O4/c14-9(7-11(15)17)12(18)16-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20) C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)N)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides OMSMPWHEGLNQOD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003135381 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 CCMSLIB00003136849 282.279 0.813 0.001 3.568 8 833 282.280 1 392.469 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- CCCCCCCC/C=C\CCCCCCCC(=O)N M+H 1 ESI Positive QQQ Fatty acids Fatty acyls Hydrocarbons FATBGEAMYMYZAF-KTKRTIGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003136849 Spectral Match to Hexaethylene glycol from NIST14 CCMSLIB00003134614 283.175 0.940 0.001 3.556 6 840 283.176 1 113.158 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 C(COCCOCCOCCOCCOCCO)O M+H 1 ESI Positive qTof Fatty acids IIRDTKBZINWQAW-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003134614 Spectral Match to Elaidic acid from NIST14 CCMSLIB00003136765 283.263 0.852 0.000 0.000 12 841 283.263 1 202.502 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ CCCCCCCC/C=C/CCCCCCCC(=O)O M+H 1 ESI Positive QQQ Fatty acids Fatty Acids and Conjugates Unsaturated fatty acids ZQPPMHVWECSIRJ-MDZDMXLPSA-N mzspec:OMETALIBRARY:CCMSLIB00003136765 Spectral Match to Piperine from NIST14 CCMSLIB00003135774 286.143 0.939 0.001 3.519 8 870 286.144 1 277.435 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 M+H 1 ESI Positive qTof Alkaloids Lysine alkaloids Piperidine alkaloids MXXWOMGUGJBKIW-YPCIICBESA-N mzspec:OMETALIBRARY:CCMSLIB00003135774 Spectral Match to Ile-Tyr from NIST14 CCMSLIB00003137975 295.159 0.920 0.007 23.677 6 946 295.166 1 83.381 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1 CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides MUFXDFWAJSPHIQ-XDTLVQLUSA-N mzspec:OMETALIBRARY:CCMSLIB00003137975 Spectral Match to Tyr-Ile from NIST14 CCMSLIB00003136787 295.164 0.958 0.002 6.720 7 948 295.166 1 95.216 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides QJKMCQRFHJRIPU-XDTLVQLUSA-N mzspec:OMETALIBRARY:CCMSLIB00003136787 Spectral Match to Phe-Met from NIST14 CCMSLIB00003137489 297.126 0.914 0.002 6.676 7 961 297.128 1 135.664 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1 CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides PYOHODCEOHCZBM-RYUDHWBXSA-N mzspec:OMETALIBRARY:CCMSLIB00003137489 Spectral Match to Enterolactone from NIST14 CCMSLIB00003138174 299.128 0.919 0.000 0.000 7 986 299.128 1 230.292 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1 C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O M+H 1 ESI Positive qTof Shikimates and Phenylpropanoids Lignans Dibenzylbutyrolactone lignans HVDGDHBAMCBBLR-WMLDXEAASA-N mzspec:OMETALIBRARY:CCMSLIB00003138174 Spectral Match to Leu-Gly-Leu from NIST14 CCMSLIB00003140175 302.210 0.795 0.004 13.229 6 1022 302.206 1 131.679 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C14H27N3O4/c1-8(2)5-10(15)13(19)16-7-12(18)17-11(14(20)21)6-9(3)4/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)N M+H 1 ESI Positive QQQ Amino acids and Peptides Small peptides Tripeptides HYIFFZAQXPUEAU-QWRGUYRKSA-N mzspec:OMETALIBRARY:CCMSLIB00003140175 Spectral Match to D-erythro-Sphinganine from NIST14 CCMSLIB00003136623 302.305 0.731 0.001 3.331 6 1027 302.306 1 315.477 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O M+H 1 ESI Positive qTof Fatty acids Spingolipids Sphingoid bases OTKJDMGTUTTYMP-ZWKOTPCHSA-N mzspec:OMETALIBRARY:CCMSLIB00003136623 Spectral Match to Sulfadoxin from NIST14 CCMSLIB00003135183 311.083 0.880 0.002 6.475 8 1140 311.081 1 204.064 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N M+H 1 ESI Positive QQQ Alkaloids PJSFRIWCGOHTNF-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003135183 Spectral Match to 12,13-DiHOME from NIST14 CCMSLIB00003134933 315.252 0.760 0.007 22.265 9 1199 315.245 1 287.512 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- CCCCCC(C(C/C=C\CCCCCCCC(=O)O)O)O M+H 1 ESI Positive qTof Fatty acids Octadecanoids Other Octadecanoids CQSLTKIXAJTQGA-FLIBITNWSA-N mzspec:OMETALIBRARY:CCMSLIB00003134933 Spectral Match to Leu-Trp from NIST14 CCMSLIB00003135051 318.181 0.842 0.001 3.165 10 1229 318.182 1 166.199 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides BQVUABVGYYSDCJ-ZFWWWQNUSA-N mzspec:OMETALIBRARY:CCMSLIB00003135051 Spectral Match to .alpha.-Linolenoyl ethanolamide from NIST14 CCMSLIB00003138515 322.274 0.811 0.003 9.280 9 1274 322.271 1 324.174 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCO M+H 1 ESI Positive qTof Fatty acids Fatty amides N-acyl ethanolamines (endocannabinoids) HBJXRRXWHSHZPU-PDBXOOCHSA-N mzspec:OMETALIBRARY:CCMSLIB00003138515 Spectral Match to N-Oleoylethanolamine from NIST14 CCMSLIB00003139950 326.306 0.877 0.001 3.086 7 1320 326.305 1 377.877 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- CCCCCCCC/C=C\CCCCCCCC(=O)NCCO M+H 1 ESI Positive qTof Fatty acids Fatty amides N-acyl ethanolamines (endocannabinoids) BOWVQLFMWHZBEF-KTKRTIGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003139950 Spectral Match to Tyr-Phe from NIST14 CCMSLIB00003138775 329.151 0.797 0.001 3.060 7 1347 329.150 1 145.512 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H20N2O4/c19-15(10-13-6-8-14(21)9-7-13)17(22)20-16(18(23)24)11-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24) C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides CGWAPUBOXJWXMS-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003138775 Spectral Match to Carnosol from NIST14 CCMSLIB00003137046 331.190 0.751 0.001 3.041 8 1366 331.191 1 307.591 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O M+H 1 ESI Positive qTof Terpenoids Diterpenoids Abietane diterpenoids XUSYGBPHQBWGAD-PJSUUKDQSA-N mzspec:OMETALIBRARY:CCMSLIB00003137046 Spectral Match to Thr-Val-Leu from NIST14 CCMSLIB00003134661 332.218 0.814 0.002 5.971 7 1378 332.216 1 130.243 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C15H29N3O5/c1-7(2)6-10(15(22)23)17-14(21)12(8(3)4)18-13(20)11(16)9(5)19/h7-12,19H,6,16H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10+,11+,12+/m1/s1 C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)N)O M+H 1 ESI Positive QQQ Amino acids and Peptides Small peptides Tripeptides BKVICMPZWRNWOC-RHYQMDGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003134661 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14 CCMSLIB00003134579 335.258 0.711 0.017 50.702 7 1425 335.241 1 263.590 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A M+H-H2O 1 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003134579 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCMSLIB00003136708 338.342 0.889 0.000 0.000 8 1461 338.342 1 387.447 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N M+H 1 ESI Positive qTof Fatty acids Fatty amides Primary amides UAUDZVJPLUQNMU-KTKRTIGZSA-N mzspec:OMETALIBRARY:CCMSLIB00003136708 Spectral Match to Tyr-Tyr from NIST14 CCMSLIB00003135234 345.144 0.896 0.001 2.829 8 1524 345.145 1 68.661 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1 C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N)O M+H 1 ESI Positive qTof N/A N/A N/A JAQGKXUEKGKTKX-HOTGVXAUSA-N mzspec:OMETALIBRARY:CCMSLIB00003135234 Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 CCMSLIB00003134721 357.278 0.851 0.000 0.000 12 1669 357.278 1 276.491 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A M+H-H2O 1 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003134721 Spectral Match to Ile-Val-Lys from NIST14 CCMSLIB00003136608 359.268 0.797 0.002 5.606 9 1701 359.266 1 42.164 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C17H34N4O4/c1-5-11(4)13(19)15(22)21-14(10(2)3)16(23)20-12(17(24)25)8-6-7-9-18/h10-14H,5-9,18-19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12-,13-,14-/m0/s1 CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)N M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Tripeptides NJGXXYLPDMMFJB-XUXIUFHCSA-N mzspec:OMETALIBRARY:CCMSLIB00003136608 Spectral Match to Lithocholic acid from NIST14 CCMSLIB00003134756 359.294 0.751 0.001 2.803 9 1702 359.295 1 338.143 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C M+H-H2O 1 ESI Positive qTof Terpenoids Steroids Cholane steroids SMEROWZSTRWXGI-HVATVPOCSA-N mzspec:OMETALIBRARY:CCMSLIB00003134756 Spectral Match to Curcumin from NIST14 CCMSLIB00003136661 369.133 0.935 0.001 2.728 9 1782 369.134 1 282.524 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O M+H 1 ESI Positive qTof Shikimates and Phenylpropanoids Diarylheptanoids Linear diarylheptanoids VFLDPWHFBUODDF-FCXRPNKRSA-N mzspec:OMETALIBRARY:CCMSLIB00003136661 Spectral Match to Hexanedioic acid, bis(2-ethylhexyl) ester from NIST14 CCMSLIB00003136593 371.317 0.977 0.001 2.630 9 1809 371.316 1 446.669 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC M+H 1 ESI Positive qTof Fatty acids Fatty esters Wax diesters|Wax monoesters SAOKZLXYCUGLFA-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136593 Spectral Match to (-)-Riboflavin from NIST14 CCMSLIB00003138292 377.146 0.700 0.001 2.670 7 1856 377.147 1 147.887 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O M+H 1 ESI Positive qTof Alkaloids Anthranilic acid alkaloids Phenazine alkaloids AUNGANRZJHBGPY-SCRDCRAPSA-N mzspec:OMETALIBRARY:CCMSLIB00003138292 Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 CCMSLIB00003136704 391.284 0.798 0.094 240.220 6 1992 391.190 1 152.692 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC M+H 1 ESI Positive QQQ BJQHLKABXJIVAM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136704 Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 CCMSLIB00003137830 391.284 0.990 0.000 0.000 8 1993 391.284 1 2.570 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC M+H 1 ESI Positive QQQ BJQHLKABXJIVAM-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003137830 Spectral Match to Dioctyl phthalate from NIST14 CCMSLIB00003136205 391.285 0.789 0.005 12.791 6 1994 391.280 1 278.399 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC M+H 1 ESI Positive qTof Fatty acids Fatty esters Wax monoesters MQIUGAXCHLFZKX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136205 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 CCMSLIB00003140225 399.250 0.899 0.001 2.522 10 2055 399.251 1 334.736 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC M+H 1 ESI Positive qTof Fatty acids Glycerophospholipids Glycerophosphocholines WTLBZVNBAKMVDP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003140225 Spectral Match to Dioctyl phthalate from NIST14 CCMSLIB00003139517 413.266 0.925 0.001 2.437 7 2195 413.267 1 447.118 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC M+Na 1 ESI Positive qTof Fatty acids Fatty esters Wax monoesters MQIUGAXCHLFZKX-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003139517 Spectral Match to Nonaethylene glycol from NIST14 CCMSLIB00003136412 415.250 0.992 0.004 9.627 14 2214 415.254 1 149.667 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O M+H 1 ESI Positive QQQ Fatty acids YZUUTMGDONTGTN-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003136412 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 CCMSLIB00003134572 421.232 0.802 0.001 2.391 7 2268 421.233 1 334.891 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC M+Na 1 ESI Positive QQQ Fatty acids Glycerophospholipids Glycerophosphocholines WTLBZVNBAKMVDP-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003134572 Spectral Match to Cholic acid from NIST14 CCMSLIB00003137151 426.321 0.884 0.001 2.291 13 2313 426.322 1 230.996 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C M+NH4 1 ESI Positive QQQ Terpenoids Steroids Cholane steroids BHQCQFFYRZLCQQ-OELDTZBJSA-N mzspec:OMETALIBRARY:CCMSLIB00003137151 Spectral Match to Oleanolic acid from NIST14 CCMSLIB00003138679 439.357 0.788 0.000 0.000 9 2396 439.357 1 389.798 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O M+H-H2O 1 ESI Positive qTof Terpenoids Triterpenoids Oleanane triterpenoids MIJYXULNPSFWEK-GTOFXWBISA-N mzspec:OMETALIBRARY:CCMSLIB00003138679 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 CCMSLIB00003139689 454.293 0.894 0.000 0.000 12 2494 454.293 1 314.205 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O M+H 1 ESI Positive qTof N/A N/A N/A YVYMBNSKXOXSKW-HXUWFJFHSA-N mzspec:OMETALIBRARY:CCMSLIB00003139689 Spectral Match to Decaethylene glycol from NIST14 CCMSLIB00003137675 459.280 0.867 0.000 0.000 8 2517 459.280 2 195.374 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O M+H 1 ESI Positive QQQ Fatty acids DTPCFIHYWYONMD-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003137675 Spectral Match to Leu-Val from NIST14 CCMSLIB00003136729 461.334 0.906 0.000 0.000 9 2531 461.334 1 44.080 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1 CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N 2M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides MDSUKZSLOATHMH-IUCAKERBSA-N mzspec:OMETALIBRARY:CCMSLIB00003136729 Spectral Match to 3.alpha.,7.alpha.,12.alpha.-Trihydroxycholestanoic acid from NIST14 CCMSLIB00003136884 468.370 0.752 0.003 6.385 12 2555 468.367 1 245.963 specs_ms.mgf GNPS-NIST14-MATCHES N/A N/A M+NH4 1 ESI Positive HCD N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00003136884 Spectral Match to Leu-Leu from NIST14 CCMSLIB00003136638 489.364 0.880 0.001 1.996 7 2707 489.365 1 108.412 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1 CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N 2M+H 1 ESI Positive qTof Amino acids and Peptides Small peptides Dipeptides LCPYQJIKPJDLLB-UWVGGRQHSA-N mzspec:OMETALIBRARY:CCMSLIB00003136638 Spectral Match to Lyso-PC(16:0) from NIST14 CCMSLIB00003140032 496.339 0.882 0.016 32.218 9 2725 496.323 1 202.314 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1 ESI Positive qTof N/A N/A N/A ASWBNKHCZGQVJV-HSZRJFAPSA-N mzspec:OMETALIBRARY:CCMSLIB00003140032 Spectral Match to Undecaethylene glycol from NIST14 CCMSLIB00003134652 503.310 0.965 0.003 5.942 7 2778 503.307 1 160.378 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O M+H 1 ESI Positive QQQ Fatty acids PSVXZQVXSXSQRO-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003134652 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCMSLIB00003138526 522.360 0.941 0.003 5.725 7 2842 522.357 1 325.779 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O M+H 1 ESI Positive qTof N/A N/A N/A YAMUFBLWGFFICM-PTGWMXDISA-N mzspec:OMETALIBRARY:CCMSLIB00003138526 Spectral Match to Biliverdin from NIST14 CCMSLIB00003137857 583.255 0.860 0.001 1.674 7 3017 583.256 2 257.573 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15- CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O M+H 1 ESI Positive qTof Alkaloids RCNSAJSGRJSBKK-NSQVQWHSSA-N mzspec:OMETALIBRARY:CCMSLIB00003137857 Spectral Match to Deoxycholic acid from NIST14 CCMSLIB00003134943 785.591 0.969 0.002 2.564 20 3347 785.593 1 297.599 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 2M+H 1 ESI Positive qTof Terpenoids Steroids Cholane steroids KXGVEGMKQFWNSR-LLQZFEROSA-N mzspec:OMETALIBRARY:CCMSLIB00003134943 Spectral Match to Diisooctyl phthalate from NIST14 CCMSLIB00003135642 803.542 0.891 0.002 2.507 9 3360 803.544 1 447.880 specs_ms.mgf GNPS-NIST14-MATCHES InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C 2M+Na 1 ESI Positive QQQ Fatty acids Fatty esters Wax monoesters IJFPVINAQGWBRJ-UHFFFAOYSA-N mzspec:OMETALIBRARY:CCMSLIB00003135642 Pantothenic acid CCMSLIB00000479726 220.130 0.825 0.012 54.553 6 279 220.118 1 36.528 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1""" N/A M+H 1 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479726 1-Palmitoyl-sn-glycero-3-phosphocholine CCMSLIB00000479566 496.340 0.856 0.017 34.247 7 2725 496.323 1 202.314 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1""" N/A M+H 1 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479566 1-Oleoyl-sn-glycero-3-phosphocholine CCMSLIB00000479565 522.356 0.919 0.001 1.870 6 2842 522.357 1 325.779 specs_ms.mgf GNPS-EMBL-MCF """InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1""" N/A M+H 1 DI-ESI Positive Orbitrap N/A N/A N/A mzspec:OMETALIBRARY:CCMSLIB00000479565