SpectrumID	#Scan#	SpectrumFile	LibraryName	MQScore	TIC_Query	RT_Query	MZErrorPPM	SharedPeaks	MassDiff	SpecMZ	SpecCharge	FileScanUniqueID	NumberHits	Compound_Name	Ion_Source	Instrument	Compound_Source	PI	Data_Collector	Adduct	Precursor_MZ	ExactMass	Charge	CAS_Number	Pubmed_ID	Smiles	INCHI	INCHI_AUX	Library_Class	IonMode	Organism	LibMZ	UpdateWorkflowName	LibraryQualityString	tags	molecular_formula	InChIKey	InChIKey-Planar	superclass	class	subclass	npclassifier_superclass	npclassifier_class	npclassifier_pathway	library_usi
CCMSLIB00000223895	2909	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.947671	34837	0	3.5135	9	0.00189209	538.518	1	temp/spectra_filtered.mgf2909	1	Ceramide (18:1/16:0)	LC-ESI	qTof	Other	Rohwer	Quinn	M+H	538.52	537.512	1	 	7850623	 	 	 	3	Positive	GNPS-LIBRARY	538.52	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223895
CCMSLIB00003140002	1886	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.93295	199875	0	0.892925	4	0.000610352	683.541	1	temp/spectra_filtered.mgf1886	1	Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14	ESI	QQQ	Isolated	Data from Pieter Dorrestein	Data deposited by mernst	2M+Na	683.542	330.277	1	542449	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	683.542	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H38O4	QHZLMUACJMDIAE-SFHVURJKSA-N	QHZLMUACJMDIAE	Lipids and lipid-like molecules	Glycerolipids	Monoradylglycerols	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140002
CCMSLIB00000077206	857	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.931886	11279	0	1.68902	4	0.000579834	343.295	1	temp/spectra_filtered.mgf857	1	CocamidopropylBetaine	ESI	Q-TOF	Cosmetic _raw meterial	Dorrestein	Amina	M+H	343.296	342.288	1	N/A	N/A	CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]	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)	N/A	2	Positive	GNPS-LIBRARY	343.296	UPDATE-SINGLE-ANNOTATED-SILVER	Silver	Surfactant[Chemical Family]	N/A	MRUAUOIMASANKQ-UHFFFAOYSA-N	MRUAUOIMASANKQ	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000077206
CCMSLIB00005465352	2379	spectra_filtered.mgf	BILELIB19.mgf	0.912813	132798	0	1.29128	5	0.0010376	803.542	1	temp/spectra_filtered.mgf2379	1	"""(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"""	ESI	qTof	crude	Dorrestein	Emily Gentry	2M+Na	803.543	390.277	1			[H][C@@]1([C@H](O)C[C@@H]2[C@]3(C)CCC(C2)=O)[C@@H]3CC[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C	"""InChI=1S/C24H38O4/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/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,20-,22+,23+,24-/m1/s1"""	N/A	1	Positive	BILELIB19	803.543	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H38O4	KNVADAPHVNKTEP-LIMNXCBBSA-N	KNVADAPHVNKTEP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465352
CCMSLIB00010063486	1441	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.899697	37542	0	4.24248	9	0.00210571	496.338	1	temp/spectra_filtered.mgf1441	1	PC(0:0/16:0); [M+H]+ C24H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	496.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	496.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063486
CCMSLIB00010013012	60	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.895582	40657	0	28.0406	5	0.00799561	285.152	1	temp/spectra_filtered.mgf60	1	Palythene	LC-ESI	Orbitrap	Crude	Michael Zwerger	Michael Zwerger	M+H	285.144	0.0	1	 	 	CC=CNC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC	InChI=1S/C13H20N2O5/c1-3-4-14-9-5-13(19,8-16)6-10(12(9)20-2)15-7-11(17)18/h3-4,14,16,19H,5-8H2,1-2H3,(H,17,18)/b4-3+,15-10?	 	3	Positive	GNPS-LIBRARY	285.144	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H20N2O5	NJNSCDPJAXLFPB-UHFFFAOYSA-N	NJNSCDPJAXLFPB	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Mycosporine derivatives	Mycosporine and Mycosporine-like amino acids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013012
CCMSLIB00003135942	1885	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.882976	19535	0	3.41705	8	0.00119019	348.309	1	temp/spectra_filtered.mgf1885	1	Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14	ESI	Ion Trap	Isolated	Data from Pieter C. Dorrestein	Data deposited by negarg	M+NH4	348.308	330.277	1	542449	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	348.308	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H38O4	QHZLMUACJMDIAE-SFHVURJKSA-N	QHZLMUACJMDIAE	Lipids and lipid-like molecules	Glycerolipids	Monoradylglycerols	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135942
CCMSLIB00010013013	52	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.880348	40799	0	2.14051	4	0.000610352	285.142	1	temp/spectra_filtered.mgf52	1	Usujirene	LC-ESI	Orbitrap	Crude	Michael Zwerger	Michael Zwerger	M+H	285.143	0.0	1	 	 	CC=CNC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC	InChI=1S/C13H20N2O5/c1-3-4-14-9-5-13(19,8-16)6-10(12(9)20-2)15-7-11(17)18/h3-4,14,16,19H,5-8H2,1-2H3,(H,17,18)/b4-3-,15-10?	 	3	Positive	GNPS-LIBRARY	285.143	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H20N2O5	NJNSCDPJAXLFPB-UHFFFAOYSA-N	NJNSCDPJAXLFPB	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Mycosporine derivatives	Mycosporine and Mycosporine-like amino acids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010013013
CCMSLIB00003139990	1900	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.877574	56195	0	1.19135	7	0.000671387	563.549	1	temp/spectra_filtered.mgf1900	1	Spectral Match to 9-Octadecenamide, (Z)- from NIST14	ESI	QQQ	Isolated	Data from Pieter Dorrestein	Data deposited by mernst	2M+H	563.55	281.272	1	301020	N/A	CCCCCCCC/C=C\CCCCCCCC(=O)N	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-	N/A	3	Positive	GNPS-NIST14-MATCHES	563.55	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H35NO	FATBGEAMYMYZAF-KTKRTIGZSA-N	FATBGEAMYMYZAF	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	Primary amides	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139990
CCMSLIB00004684237	1696	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.876438	34333	0	7.52587	9	0.00350952	466.332	1	temp/spectra_filtered.mgf1696	1	TOP19 Psoriasis feature - Unknown FeatureID=3668	LC-ESI	qTof	Lysate	Dorrestein	lfnothias	M+H	466.328	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	466.328	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684237
CCMSLIB00004684237	1758	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.869434	25245	0	0.196327	7	9.15527e-05	466.328	1	temp/spectra_filtered.mgf1758	1	TOP19 Psoriasis feature - Unknown FeatureID=3668	LC-ESI	qTof	Lysate	Dorrestein	lfnothias	M+H	466.328	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	466.328	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684237
CCMSLIB00004684235	1485	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.861966	31903	0	0.905159	7	0.000396729	438.297	1	temp/spectra_filtered.mgf1485	1	TOP 8 Psoriasis feature - Unknown FeatureID=4262	LC-ESI	qTof	Lysate	Dorrestein	lfnothias	M+H	438.297	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	438.297	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684235
CCMSLIB00005724107	2899	spectra_filtered.mgf	GNPS-IOBA-NHC.mgf	0.855517	28047	0	5.65603	12	0.00421143	744.595	1	temp/spectra_filtered.mgf2899	1	PC-O(16:1_18:1) - 3-((hexadec-7-en-1-yl)oxy)-2-((octadec-8-enoyl)oxy)propyl (2-(trimethylammonio)ethyl) phosphate	LC-ESI	qTof	Lysate	N Auzeil	UMR CNRS 8038 Universite de Paris	M+H	744.591	743.583	1	N/A	N/A	[H][C@@](COP([O-])(OCC[N+](C)(C)C)=O)(OC(CCCCCC/C=C/CCCCCCCCC)=O)COCCCCCC/C=C/CCCCCCCC	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21-24,41H,6-20,25-40H2,1-5H3/b23-22+,24-21+/t41-/m1/s1	N/A	3	Positive	GNPS-IOBA-NHC	744.591	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	JAEYQNFAPYDIJI-VDSFLSTASA-N	JAEYQNFAPYDIJI	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724107
CCMSLIB00004684235	1420	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.851618	15176	0	6.19686	7	0.00271606	438.3	1	temp/spectra_filtered.mgf1420	1	TOP 8 Psoriasis feature - Unknown FeatureID=4262	LC-ESI	qTof	Lysate	Dorrestein	lfnothias	M+H	438.297	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	438.297	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684235
CCMSLIB00005721294	322	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf	0.837522	37910	0	13.1966	20	0.0132446	1003.63	1	temp/spectra_filtered.mgf322	1	NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845447]	LC-ESI	qTof	Commercial	Pieter Dorrestein	lfnothias/robinschmid	[2M-H2O+H]+	1003.64	510.32	1	N/A	N/A	CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO	InChI=1S/C28H46O8/c1-15(26(4,34)14-29)10-23(33)27(5,35)22-7-9-28(36)17-11-19(30)18-12-20(31)21(32)13-24(18,2)16(17)6-8-25(22,28)3/h11,15-16,18,20-23,29,31-36H,6-10,12-14H2,1-5H3	N/A	3	Positive	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	1003.64	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C28H46O8	GGLFMIALTLLMEJ-UHFFFAOYSA-N	GGLFMIALTLLMEJ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Ecdysteroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721294
CCMSLIB00004691586	893	spectra_filtered.mgf	MONA.mgf	0.829344	4905	0	15.5336	7	0.00662231	426.314	1	temp/spectra_filtered.mgf893	1	Cholic Acid	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF000523	[M+NH4]+	426.321	0.0	1	N/A	N/A	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	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	N/A	3	positive	MONA	426.321	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H40O5	BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691586
CCMSLIB00005721292	321	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf	0.823233	66498	0	9.79765	20	0.0100098	1021.64	1	temp/spectra_filtered.mgf321	1	NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845447]	LC-ESI	qTof	Commercial	Pieter Dorrestein	lfnothias/robinschmid	[2M+H]+	1021.65	510.32	1	N/A	N/A	CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO	InChI=1S/C28H46O8/c1-15(26(4,34)14-29)10-23(33)27(5,35)22-7-9-28(36)17-11-19(30)18-12-20(31)21(32)13-24(18,2)16(17)6-8-25(22,28)3/h11,15-16,18,20-23,29,31-36H,6-10,12-14H2,1-5H3	N/A	3	Positive	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	1021.65	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C28H46O8	GGLFMIALTLLMEJ-UHFFFAOYSA-N	GGLFMIALTLLMEJ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Ecdysteroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721292
CCMSLIB00000478524	1370	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.819371	10020	0	1.3838	5	0.000701904	507.229	1	temp/spectra_filtered.mgf1370	1	Asperphenamate_130119	LC-ESI	qToF	Isolated	Cichewicz	Luzzatto	M+H	507.228	506.221	1	63631-36-7		O=C(C(NC(C1=CC=CC=C1)=O)CC2=CC=CC=C2)OCC(NC(C3=CC=CC=C3)=O)CC4=CC=CC=C4	InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)	N/A	2	Positive	GNPS-LIBRARY	507.228	UPDATE-SINGLE-ANNOTATED-SILVER	Silver		C32H30N2O4	CVULDJMCSSACEO-UHFFFAOYSA-N	CVULDJMCSSACEO	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000478524
CCMSLIB00003134531	1851	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.814371	8067	0	11.1615	4	0.00762939	683.535	1	temp/spectra_filtered.mgf1851	1	Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14	ESI	QQQ	Isolated	Data from Pieter Dorrestein	Data deposited by mernst	2M+Na	683.543	330.277	1	542449	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	683.543	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H38O4	QHZLMUACJMDIAE-SFHVURJKSA-N	QHZLMUACJMDIAE	Lipids and lipid-like molecules	Glycerolipids	Monoradylglycerols	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134531
CCMSLIB00010057661	2667	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.810001	34461	0	2.56737	10	0.00201416	784.526	1	temp/spectra_filtered.mgf2667	1	SQDG(16:0/14:0); [M+NH4]+ C39H78N1O12S1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	784.524	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	784.524	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057661
CCMSLIB00010011237	2411	spectra_filtered.mgf	ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf	0.806595	6785	0	5.82812	4	0.00198364	340.355	1	temp/spectra_filtered.mgf2411	1	amyl amine-C17:0	ESI	qTof	Crude	Dorrestein	Emily Gentry	M+H	340.357	339.35	1	N/A	N/A	CCCCCCCCCCCCCCCCC(NCCCCC)=O	InChI=1S/C22H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(24)23-21-19-6-4-2/h3-21H2,1-2H3,(H,23,24)	N/A	2	Positive	ECG-ACYL-AMIDES-C4-C24-LIBRARY	340.357	UPDATE-SINGLE-ANNOTATED-SILVER	Silver		C22H45NO	IDAZACOESCWIPV-UHFFFAOYSA-N	IDAZACOESCWIPV	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	N-acyl amines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011237
CCMSLIB00003139907	2413	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.804332	55505	0	4.42626	7	0.00299072	675.674	1	temp/spectra_filtered.mgf2413	1	Spectral Match to 13-Docosenamide, (Z)- from NIST14	ESI	QQQ	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	Data deposited by alchemistmatt	2M+H	675.677	337.335	1	112845	N/A	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N	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-	N/A	3	Positive	GNPS-NIST14-MATCHES	675.677	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C22H43NO	UAUDZVJPLUQNMU-KTKRTIGZSA-N	UAUDZVJPLUQNMU	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	Primary amides	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139907
CCMSLIB00010064591	1753	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.800386	8540	0	6.8674	5	0.00360107	524.368	1	temp/spectra_filtered.mgf1753	1	PC(0:0/18:0); [M+H]+ C26H55N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	524.372	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	524.372	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064591
CCMSLIB00012717339	2284	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.797518	4972	0	0.280543	4	9.15527e-05	326.341	1	temp/spectra_filtered.mgf2284	1	Candidate Amylamine-C16:0 (delta mass:238.2288)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	326.341	326.341	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	326.341	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717339
CCMSLIB00006678247	2742	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.79751	60267	0	10.7878	10	0.00775146	718.548	1	temp/spectra_filtered.mgf2742	1	MGDG (14:0/16:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	718.54	718.546	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	718.54	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678247
CCMSLIB00010010746	2156	spectra_filtered.mgf	ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf	0.793706	3837	0	1.56337	8	0.000488281	312.326	1	temp/spectra_filtered.mgf2156	1	amyl amine-C15:0	ESI	qTof	Crude	Dorrestein	Emily Gentry	M+H	312.326	311.319	1	N/A	N/A	CCCCCCCCCCCCCCC(NCCCCC)=O	InChI=1S/C20H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20(22)21-19-17-6-4-2/h3-19H2,1-2H3,(H,21,22)	N/A	2	Positive	ECG-ACYL-AMIDES-C4-C24-LIBRARY	312.326	UPDATE-SINGLE-ANNOTATED-SILVER	Silver		C20H41NO	HLRQKEKFDNVBNT-UHFFFAOYSA-N	HLRQKEKFDNVBNT	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	N-acyl amines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010746
CCMSLIB00010010803	2536	spectra_filtered.mgf	ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf	0.780396	3420	0	5.59761	5	0.00198364	354.371	1	temp/spectra_filtered.mgf2536	1	amyl amine-C18:0	ESI	qTof	Crude	Dorrestein	Emily Gentry	M+H	354.373	353.366	1	N/A	N/A	CCCCCCCCCCCCCCCCCC(NCCCCC)=O	InChI=1S/C23H47NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h3-22H2,1-2H3,(H,24,25)	N/A	2	Positive	ECG-ACYL-AMIDES-C4-C24-LIBRARY	354.373	UPDATE-SINGLE-ANNOTATED-SILVER	Silver		C23H47NO	BNMNWSJQGWRNAD-UHFFFAOYSA-N	BNMNWSJQGWRNAD	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	N-acyl amines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010803
CCMSLIB00006678245	2680	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.78021	82396	0	6.24703	10	0.00463867	742.545	1	temp/spectra_filtered.mgf2680	1	MGDG (14:0/18:3)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	742.54	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	742.54	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678245
CCMSLIB00011427929	260	spectra_filtered.mgf	LEAFBOT.mgf	0.774163	18376	0	34.0482	18	0.0163879	481.332	1	temp/spectra_filtered.mgf260	1	"""ECDYSONE, BETA"""	ESI	Orbitrap	Commercial	Cech	Vicky Anderson	M+H	481.316	480.309	1	5289-74-7	N/A	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	"""InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3"""	N/A	1	Positive	LEAFBOT	481.316	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C27H44O7	NKDFYOWSKOHCCO-UHFFFAOYSA-N	NKDFYOWSKOHCCO	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Ecdysteroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011427929
CCMSLIB00010091229	1621	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.764	56936	0	2.73211	7	0.00131226	480.31	1	temp/spectra_filtered.mgf1621	1	PE(18:1/0:0); [M+H]+ C23H47N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	480.309	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	480.309	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091229
CCMSLIB00011427929	258	spectra_filtered.mgf	LEAFBOT.mgf	0.753818	85280	0	4.37491	15	0.00210571	481.314	1	temp/spectra_filtered.mgf258	1	"""ECDYSONE, BETA"""	ESI	Orbitrap	Commercial	Cech	Vicky Anderson	M+H	481.316	480.309	1	5289-74-7	N/A	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	"""InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3"""	N/A	1	Positive	LEAFBOT	481.316	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C27H44O7	NKDFYOWSKOHCCO-UHFFFAOYSA-N	NKDFYOWSKOHCCO	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Ecdysteroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011427929
CCMSLIB00010086490	1328	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.752656	32324	0	2.69901	4	0.0012207	452.277	1	temp/spectra_filtered.mgf1328	1	PE(16:1/0:0); [M+H]+ C21H43N1O7P1	LC-ESI	qTof	Commercial	Thomas Metz	Thomas Metz	M+H	452.278	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	452.278	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086490
CCMSLIB00010058873	1532	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.745499	10308	0	4.14233	4	0.00210571	508.338	1	temp/spectra_filtered.mgf1532	1	PC(17:1/0:0); [M+H]+ C25H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	508.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	508.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010058873
CCMSLIB00010076324	1355	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.737563	2849	0	9.50119	5	0.00494385	520.335	1	temp/spectra_filtered.mgf1355	1	PC(18:2/0:0); [M+H]+ C26H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	520.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	520.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076324
CCMSLIB00006678246	2565	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.73754	25793	0	8.4894	10	0.00628662	740.532	1	temp/spectra_filtered.mgf2565	1	MGDG (14:0/18:4)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	740.526	740.582	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	740.526	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678246
CCMSLIB00011427932	255	spectra_filtered.mgf	LEAFBOT.mgf	0.728071	381928	0	4.06213	12	0.00390625	961.621	1	temp/spectra_filtered.mgf255	1	"""ECDYSONE, BETA"""	ESI	Orbitrap	Commercial	Cech	Vicky Anderson	2M+H	961.625	480.309	1	5289-74-7	N/A	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	"""InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3"""	N/A	1	Positive	LEAFBOT	961.625	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C27H44O7	NKDFYOWSKOHCCO-UHFFFAOYSA-N	NKDFYOWSKOHCCO	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Ecdysteroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011427932
CCMSLIB00012444926	1360	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.712198	18598	0	8.14034	8	0.0043335	532.344	1	temp/spectra_filtered.mgf1360	1	NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+NH4]+	532.348	514.314	1	N/A	N/A	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-	HUSISCNTLUEZCN-PDBXOOCHSA-N	1	Positive	MSNLIB-POSITIVE	532.348	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C27H46O9	HUSISCNTLUEZCN-PDBXOOCHSA-N	HUSISCNTLUEZCN	Lipids and lipid-like molecules	Glycerolipids	Glycosylglycerols	Glycerolipids	Glycosylmonoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012444926