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
6-(4-sulfophenyl)octanoic acid	ETS00018	299.095	0.759	0.001	5.000	6	3841	299.094	1	173.842	specs_ms.mgf	MASSBANK	InChI=1S/C14H20O5S/c1-2-11(5-3-4-6-14(15)16)12-7-9-13(10-8-12)20(17,18)19/h7-11H,2-6H2,1H3,(H,15,16)(H,17,18,19)	OS(=O)(=O)c1ccc(cc1)C(CC)CCCCC(=O)O	M-H	1	ESI	Negative	LC-ESI-QFT				KNDYNZDDQSJMQR-UHFFFAOYSA-N	mzspec:OMETALIBRARY:ETS00018
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid	LU026052	307.028	0.740	0.000	0.596	7	3868	307.028	1	213.664	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	Polyketides	Phloroglucinols	Acyl phloroglucinols	CXVGEDCSTKKODG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:LU026052
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one	LU017352	317.082	0.866	0.001	2.887	6	3917	317.081	1	274.565	specs_ms.mgf	MASSBANK	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	OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1	M-H	1	ESI	Negative	LC-ESI-QFT	Shikimates and Phenylpropanoids			KJFMBFZCATUALV-UHFFFAOYSA-N	mzspec:OMETALIBRARY:LU017352
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide	EQ364152	355.993	0.717	0.000	0.514	6	4105	355.993	1	192.306	specs_ms.mgf	MASSBANK	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)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O	M-H	1	ESI	Negative	LC-ESI-QFT	Alkaloids	Pseudoalkaloids (transamidation)	Phenylalanine-derived alkaloids	AYIRNRDRBQJXIF-UHFFFAOYSA-N	mzspec:OMETALIBRARY:EQ364152
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	MSBNK-Eawag_Additional_Specs-ET407401	405.079	0.768	0.001	2.938	6	5476	405.078	1	276.354	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	N/A	N/A	N/A	QAEDTLFWHIEVPK-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-Eawag_Additional_Specs-ET407401
[(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	LU040853	409.223	0.799	0.298	728.741	7	5493	408.925	0	313.979	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	OHCQJHSOBUTRHG-KGGHGJDLSA-N	mzspec:OMETALIBRARY:LU040853
[(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	LU040852	409.223	0.733	0.051	125.136	6	5495	409.172	1	185.397	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	OHCQJHSOBUTRHG-KGGHGJDLSA-N	mzspec:OMETALIBRARY:LU040852
[(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	LU040852	409.223	0.801	0.018	44.521	6	5498	409.205	1	331.178	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	OHCQJHSOBUTRHG-KGGHGJDLSA-N	mzspec:OMETALIBRARY:LU040852
[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol	MSBNK-Eawag-EQ279453	421.155	0.911	0.001	2.174	12	5521	421.154	1	285.174	specs_ms.mgf	MASSBANK	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)	Clc1nc(n(c1CO)Cc4ccc(c2ccccc2c3[nH]nnn3)cc4)CCCC	M-H	1	ESI	Negative	LC-ESI-QFT	Alkaloids			PSIFNNKUMBGKDQ-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-Eawag-EQ279453
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid	MSBNK-Eawag-EQ01144154	426.968	0.935	0.001	2.073	6	5541	426.967	1	323.613	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	Alkaloids			VIONGDJUYAYOPU-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-Eawag-EQ01144154
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one	SM818756	427.225	0.869	0.001	2.786	7	5546	427.224	1	307.217	specs_ms.mgf	MASSBANK	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)	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1	M-H	1	ESI	Negative	LC-ESI-QFT	Alkaloids			YOSHYTLCDANDAN-UHFFFAOYSA-N	mzspec:OMETALIBRARY:SM818756
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide	AU234959	429.054	0.950	0.001	1.849	8	5549	429.053	1	313.004	specs_ms.mgf	MASSBANK	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)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F	M-H	1	ESI	Negative	LC-ESI-QTOF	N/A	N/A	N/A	LKJPYSCBVHEWIU-UHFFFAOYSA-N	mzspec:OMETALIBRARY:AU234959
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid	SM860851	434.220	0.910	0.001	1.827	15	5561	434.219	1	253.067	specs_ms.mgf	MASSBANK	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(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O	M-H	1	ESI	Negative	LC-ESI-QFT	Alkaloids			ACWBQPMHZXGDFX-QFIPXVFZSA-N	mzspec:OMETALIBRARY:SM860851
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile	MSBNK-Athens_Univ-AU346453	434.931	0.901	0.000	0.912	8	5562	434.931	1	362.194	specs_ms.mgf	MASSBANK	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	c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F	M-H	1	ESI	Negative	LC-ESI-QTOF	N/A	N/A	N/A	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-Athens_Univ-AU346453
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid	MSBNK-Eawag-EQ01151552	435.134	0.904	0.001	2.735	6	5564	435.133	1	226.887	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	Alkaloids			ZEUXAIYYDDCIRX-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-Eawag-EQ01151552
5-amino-1-[2,6-dichloro-3-hydroxy-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile	MSBNK-HBM4EU-HB002943	450.926	0.859	0.000	0.406	15	5598	450.926	0	373.629	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	N/A	N/A	N/A	HQAOXGNSQGPTGQ-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-HBM4EU-HB002943
2-[dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azaniumyl]acetate	MSBNK-Eawag-EQ01146153	569.078	0.709	0.001	2.574	11	5763	569.077	1	349.795	specs_ms.mgf	MASSBANK	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	ESI	Negative	LC-ESI-QFT	N/A	N/A	N/A	OKOCIUJVPQKDLL-UHFFFAOYSA-N	mzspec:OMETALIBRARY:MSBNK-Eawag-EQ01146153
Cystine	VF-NPL-QEHF025390	239.017	0.848	0.042	177.539	8	344	239.059	1	333.226	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Amino acids and Peptides	Small peptides	Aminoacids	LEVWYRKDKASIDU-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF025390
(4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one	VF-NPL-QEHF010193	249.150	0.875	0.001	2.450	6	410	249.149	0	345.768	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Sesquiterpenoids	Eremophilane sesquiterpenoids	QKYLNUXCPSRUNA-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF010193
Cotarnine Chloride	VF-NPL-QEHF025285	271.062	0.784	0.264	972.738	6	1711	270.798	0	47.887	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	[Cl-].OC1C2=C(OC)C=3OCOC3C=C2CCN1C	M-H	1	ESI	Negative	ESI-QFT	N/A	N/A	N/A	UONSFNPHCTWRGS-UHFFFAOYSA-M	mzspec:OMETALIBRARY:VF-NPL-QEHF025285
CINCHONIDINE	VF-NPL-QEHF011765	293.166	0.747	0.005	16.760	8	3809	293.161	1	398.900	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4	M-H	1	ESI	Negative	ESI-QFT	Alkaloids	Tryptophan alkaloids	Carboline alkaloids	KMPWYEUPVWOPIM-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011765
CINCHONIDINE	VF-NPL-QEHF011764	293.166	0.849	0.010	34.352	8	3810	293.176	1	297.545	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4	M-H	1	ESI	Negative	ESI-QFT	Alkaloids	Tryptophan alkaloids	Carboline alkaloids	KMPWYEUPVWOPIM-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011764
phellopterin	VF-NPL-QEHF004098	299.092	0.828	0.002	5.000	9	3841	299.094	1	173.842	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	O=C1OC=2C(OCC=C(C)C)=C3OC=CC3=C(OC)C2C=C1	M-H	1	ESI	Negative	ESI-QFT	Shikimates and Phenylpropanoids	Coumarins	Furocoumarins|Simple coumarins	BMLZFLQMBMYVHG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF004098
(9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate	VF-NPL-QEHF007377	305.139	0.751	0.116	381.545	7	3864	305.023	1	50.780	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Sesquiterpenoids	Eudesmane sesquiterpenoids	DDHXERAMOVJOAJ-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF007377
1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone	VF-NPL-QEHF016179	311.114	0.701	0.052	168.325	6	3892	311.166	1	381.540	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	O=C(C=1C(OC2OC(CO)C(O)C(O)C2O)=CC=CC1C)C	M-H	1	ESI	Negative	ESI-QFT	Polyketides			JAFYVMQCMOZABG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF016179
Pyrenophorol	VF-NPL-QEHF017289	311.150	0.820	0.018	57.867	8	3896	311.168	1	390.767	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1	M-H	1	ESI	Negative	ESI-QFT	Polyketides	Macrolides	Macrolide lactones	RBQNDQOKFICJGL-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF017289
(2R,3R,4S,5S,6R)-2-[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	VF-NPL-QEHF008358	313.166	0.806	0.052	164.883	7	3902	313.114	1	215.174	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	OCC1OC(OCC(=CC(C=C)C(=C)C)C)C(O)C(O)C1O	M-H	1	ESI	Negative	ESI-QFT	N/A	N/A	N/A	FOWZPEXPOVXJSN-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF008358
ANISOCOUMARIN H	VF-NPL-QEHF007196	313.145	0.702	0.067	212.452	7	3903	313.078	1	378.651	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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+	O=C1OC=2C=C(OCC=C(C)CC(O)C=C(C)C)C=CC2C=C1	M-H	1	ESI	Negative	ESI-QFT	Shikimates and Phenylpropanoids	Coumarins	Simple coumarins	VNADFOGBKXRWGC-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF007196
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid	VF-NPL-QEHF006214	315.197	0.746	0.305	966.271	6	3908	314.892	1	49.537	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	N/A	N/A	N/A	ILQLITDRYFHAGM-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF006214
DOCOSANOL	VF-NPL-QEHF011663	325.348	0.916	0.168	515.055	7	3960	325.180	1	395.182	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	OCCCCCCCCCCCCCCCCCCCCCC	M-H	1	ESI	Negative	ESI-QFT	Fatty acids	Fatty acyls	Fatty alcohols	NOPFSRXAKWQILS-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011663
Avocadyne Acetate	VF-NPL-QEHF011396	325.238	0.777	0.054	167.395	6	3963	325.184	1	423.072	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C	M-H	1	ESI	Negative	ESI-QFT	N/A	N/A	N/A	JAKAZHIACKJNNB-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011396
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	VF-NPL-QEHF024173	337.238	0.722	0.015	45.789	7	4014	337.223	1	411.439	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	OC1C(O)C2(OC(CC2C3(C)CCCC(C)(C)C13)C(O)(C=C)C)C	M-H	1	ESI	Negative	ESI-QFT	N/A	N/A	N/A	UNORIIWPFZFSEC-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF024173
[5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate	VF-NPL-QEHF009054	339.181	0.819	0.018	52.185	8	4026	339.199	1	417.911	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	O=C(OC1C=C(C(=O)C(OC(=O)CC(C)CC)C1C(C)C)CO)C	M-H	1	ESI	Negative	ESI-QFT	Terpenoids			MPXXSICHRNCHHK-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF009054
coniferin	VF-NPL-QEHF005049	341.124	0.701	0.004	11.183	7	4035	341.128	1	158.828	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	M-H	1	ESI	Negative	ESI-QFT	Shikimates and Phenylpropanoids	Phenylpropanoids (C6-C3)	Cinnamic acids and derivatives	SFLMUHDGSQZDOW-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF005049
2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	VF-NPL-QEHF021910	343.140	0.741	0.001	2.401	7	4048	343.139	1	209.639	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT				JYWSARFDLXXOHT-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF021910
5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid	VF-NPL-QEHF019977	379.249	0.840	0.201	529.965	8	4381	379.048	1	314.944	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	XFCLFWWTDWKJAH-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF019977
5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid	VF-NPL-QEHF019977	379.249	0.774	0.073	192.481	8	4386	379.176	1	271.904	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	XFCLFWWTDWKJAH-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF019977
BROMO-3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE gamma-LACTONE	VF-NPL-QEHF027414	397.102	0.722	0.124	312.321	7	5452	397.226	1	395.043	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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)	O=C(O)CC1C(=O)OC23CC(CBr)(CCC4C2CC4(C)C)CCC13	M-H	1	ESI	Negative	ESI-QFT	N/A	N/A	N/A	CWCXONZIEDNVKI-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF027414
COLFORSIN	VF-NPL-QEHF011708	409.223	0.778	0.298	728.667	6	5493	408.925	0	313.979	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	OHCQJHSOBUTRHG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011708
COLFORSIN	VF-NPL-QEHF011707	409.223	0.731	0.051	125.061	6	5495	409.172	1	185.397	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	OHCQJHSOBUTRHG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011707
COLFORSIN	VF-NPL-QEHF011708	409.223	0.844	0.018	44.446	7	5498	409.205	1	331.178	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Diterpenoids	Labdane diterpenoids	OHCQJHSOBUTRHG-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF011708
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	VF-NPL-QEHF017032	417.228	0.889	0.073	175.545	9	5514	417.155	1	288.865	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Sesquiterpenoids	Drimane sesquiterpenoids	QIDMCIFFMHMTBT-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF017032
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	VF-NPL-QEHF017034	417.228	0.822	0.093	222.357	6	5515	417.321	1	510.918	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Sesquiterpenoids	Drimane sesquiterpenoids	QIDMCIFFMHMTBT-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF017034
[(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	VF-NPL-QEHF016672	463.234	0.898	0.093	201.328	7	5623	463.327	0	424.116	specs_ms.mgf	VANIYA_FIEHN_NATURAL_PRODUCTS_LIBRARY	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	ESI	Negative	ESI-QFT	Terpenoids	Diterpenoids	Cassane diterpenoids	HDDNZVWBRRAOGK-UHFFFAOYSA-N	mzspec:OMETALIBRARY:VF-NPL-QEHF016672