sampleid	measured_mz	measured_rt	nearest_distance	scan	#Scan#	Adduct	CAS_Number	Charge	Compound_Name	Compound_Source	Data_Collector	ExactMass	INCHI	INCHI_AUX	Instrument	IonMode	Ion_Source	LibMZ	LibraryName	LibraryQualityString	Library_Class	MQScore	MZErrorPPM	MassDiff	Organism	PI	Precursor_MZ	Pubmed_ID	RT_Query	SharedPeaks	Smiles	SpecCharge	SpecMZ	SpectrumFile	SpectrumID	TIC_Query	UpdateWorkflowName	tags	internalFilename	rank	expert_annotation	shorthand
X290.0883mz60.1277	290.0883	60.1277	12.063507590249198	554747	554747	M+H	118003	1	Guanosine	Isolated	NIST	0.0	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1		HCD	Positive	ESI	284.099	lib-00025.mgf	Bronze	3	0.977938	0.0	0.0	NIST17	NIST	284.099		49.656000000000006	4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N	0	284.099	specs_ms.pklbin	CCMSLIB00003393275	4297.18	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X291.0489mz61.9903	291.0489	61.9903	14.157544508141234	554747	554747	M+H	118003	1	Guanosine	Isolated	NIST	0.0	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1		HCD	Positive	ESI	284.099	lib-00025.mgf	Bronze	3	0.977938	0.0	0.0	NIST17	NIST	284.099		49.656000000000006	4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N	0	284.099	specs_ms.pklbin	CCMSLIB00003393275	4297.18	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X254.1601mz62.7917	254.1601	62.7917	2.0690982818609713	343069	343069	M+H	890380	1	Spectral Match to Inosine, 2'-deoxy- from NIST14	Isolated	Data deposited by fevargas	0.0			QqQ	Positive	ESI	253.093	lib-00024.mgf	Bronze	3	0.725572	0.0	0.0	GNPS-NIST14-MATCHES	Data from Suryasarathi Dasgupta	253.093		61.019	5		0	253.093	specs_ms.pklbin	CCMSLIB00003138864	31964.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X265.1154mz65.0188	265.1154	65.0188	12.670299988555945	343069	343069	M+H	890380	1	Spectral Match to Inosine, 2'-deoxy- from NIST14	Isolated	Data deposited by fevargas	0.0			QqQ	Positive	ESI	253.093	lib-00024.mgf	Bronze	3	0.725572	0.0	0.0	GNPS-NIST14-MATCHES	Data from Suryasarathi Dasgupta	253.093		61.019	5		0	253.093	specs_ms.pklbin	CCMSLIB00003138864	31964.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X118.0839mz71.5519	118.0839	71.5519	47.45763095246116	507	507	M+H	7768287	1	2-Hydroxyphenethyl alcohol	Isolated	NIST	0.0	InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2		Q-TOF	Positive	ESI	139.075	lib-00025.mgf	Bronze	3	0.853158	204.18099999999998	0.0283966	NIST17	NIST	139.075		28.989	4	C1=CC=C(C(=C1)CCO)O	0	139.047	specs_ms.pklbin	CCMSLIB00003189022	3730.03	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X86.0928mz97.5564	86.0928	97.5564	86.65218900639498	507	507	M+H	7768287	1	2-Hydroxyphenethyl alcohol	Isolated	NIST	0.0	InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2		Q-TOF	Positive	ESI	139.075	lib-00025.mgf	Bronze	3	0.853158	204.18099999999998	0.0283966	NIST17	NIST	139.075		28.989	4	C1=CC=C(C(=C1)CCO)O	0	139.047	specs_ms.pklbin	CCMSLIB00003189022	3730.03	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X127.0605mz78.9317	127.0605	78.9317	47.49209470575075	7361	7361	M+H	938738	1	Spectral Match to Ethenzamide from NIST14	Isolated	Data deposited by vphelan	0.0			QqQ	Positive	in source ESI	166.09099999999998	lib-00024.mgf	Bronze	3	0.760955	30.1334	0.00500488	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	166.09099999999998		51.873999999999995	4		0	166.08599999999998	specs_ms.pklbin	CCMSLIB00003139321	1946.39	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X141.9563mz99.3446	141.9563	99.3446	52.24117535861919	50726	50726	M+H	1204064	1	3-Indoleacrylic acid	Isolated	NIST	0.0	InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+		HCD	Positive	ESI	188.071	lib-00025.mgf	Bronze	3	0.797866	3.1642	0.000595093	NIST17	NIST	188.071		123.89200000000001	4	C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O	0	188.07	specs_ms.pklbin	CCMSLIB00003453407	1891.12	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X226.1042mz146.3815	226.1042	146.3815	12.265095054258637	195987	195987	M+H	0	1	Gly-Phe	Isolated	NIST	0.0	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		HCD	Positive	ESI	223.108	lib-00025.mgf	Bronze	3	0.7632979999999999	3.14603	0.0007019039999999999	NIST17	NIST	223.108		134.488	4	C1=CC=C(C=C1)CC(C(=O)[O-])NC(=O)C[NH3+]	0	223.107	specs_ms.pklbin	CCMSLIB00003736453	4713.38	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.561625		Other
X188.0692mz152.4098	188.0692	152.4098	1.476800216684705	49331	49331	M+H-H2O	832973	1	Spectral Match to DL-Indole-3-lactic acid from NIST14	Isolated	Data deposited by quinnr	0.0			Q-TOF	Positive	ESI	188.07	lib-00024.mgf	Bronze	3	0.990101	0.0	0.0	GNPS-NIST14-MATCHES	Data from Dorrestein	188.07		150.933	6		0	188.07	specs_ms.pklbin	CCMSLIB00003135135	45436.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X146.0582mz154.8662	146.0582	154.8662	13.27407789942489	1487	1487	M+H-C2H5N	84807090	1	4-(1-Piperazinyl)-1H-indole	Isolated	NIST	0.0	InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2		HCD	Positive	ESI	159.092	lib-00025.mgf	Bronze	3	0.8457530000000001	10.7421	0.00170898	NIST17	NIST	159.092		152.352	4	C1CN(CCN1)C2=CC=CC3=C2C=CN3	0	159.09	specs_ms.pklbin	CCMSLIB00003583377	41261.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X152.0548mz155.0514	152.0548	155.0514	7.537170835267048	1487	1487	M+H-C2H5N	84807090	1	4-(1-Piperazinyl)-1H-indole	Isolated	NIST	0.0	InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2		HCD	Positive	ESI	159.092	lib-00025.mgf	Bronze	3	0.8457530000000001	10.7421	0.00170898	NIST17	NIST	159.092		152.352	4	C1CN(CCN1)C2=CC=CC3=C2C=CN3	0	159.09	specs_ms.pklbin	CCMSLIB00003583377	41261.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			indole
X409.1911mz156.3798	409.1911	156.3798	33.969409133071494	1242737	1242737	M+H		1	Aztreonam	Isolated	Ed Esquenazi 	0.0			qTof	Positive	LC-ESI	436.06	lib-00030.mgf	Bronze	3	0.8035180000000001	0.0	0.0	GNPS-SELLECKCHEM-FDA-PART1	Sirenas	436.06		177.16400000000002	10		0	436.06	specs_ms.pklbin	CCMSLIB00000005430	7399.87	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X443.1718mz176.1801	443.1718	176.1801	7.179537481620961	1242737	1242737	M+H		1	Aztreonam	Isolated	Ed Esquenazi 	0.0			qTof	Positive	LC-ESI	436.06	lib-00030.mgf	Bronze	3	0.8035180000000001	0.0	0.0	GNPS-SELLECKCHEM-FDA-PART1	Sirenas	436.06		177.16400000000002	10		0	436.06	specs_ms.pklbin	CCMSLIB00000005430	7399.87	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Aztreonam
X488.2517mz178.5150	488.2517	178.515	52.20918262039737	1242737	1242737	M+H		1	Aztreonam	Isolated	Ed Esquenazi 	0.0			qTof	Positive	LC-ESI	436.06	lib-00030.mgf	Bronze	3	0.8035180000000001	0.0	0.0	GNPS-SELLECKCHEM-FDA-PART1	Sirenas	436.06		177.16400000000002	10		0	436.06	specs_ms.pklbin	CCMSLIB00000005430	7399.87	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X507.7539mz180.5195	507.7539	180.5195	71.77238102125355	1242737	1242737	M+H		1	Aztreonam	Isolated	Ed Esquenazi 	0.0			qTof	Positive	LC-ESI	436.06	lib-00030.mgf	Bronze	3	0.8035180000000001	0.0	0.0	GNPS-SELLECKCHEM-FDA-PART1	Sirenas	436.06		177.16400000000002	10		0	436.06	specs_ms.pklbin	CCMSLIB00000005430	7399.87	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X479.7446mz180.5489	479.7446	180.5489	43.815543191543334	1242737	1242737	M+H		1	Aztreonam	Isolated	Ed Esquenazi 	0.0			qTof	Positive	LC-ESI	436.06	lib-00030.mgf	Bronze	3	0.8035180000000001	0.0	0.0	GNPS-SELLECKCHEM-FDA-PART1	Sirenas	436.06		177.16400000000002	10		0	436.06	specs_ms.pklbin	CCMSLIB00000005430	7399.87	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X479.2447mz182.1897	479.2447	182.1897	43.47615409140971	1242737	1242737	M+H		1	Aztreonam	Isolated	Ed Esquenazi 	0.0			qTof	Positive	LC-ESI	436.06	lib-00030.mgf	Bronze	3	0.8035180000000001	0.0	0.0	GNPS-SELLECKCHEM-FDA-PART1	Sirenas	436.06		177.16400000000002	10		0	436.06	specs_ms.pklbin	CCMSLIB00000005430	7399.87	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X227.0871mz159.0687	227.0871	159.0687	23.492260310578875	110122	110122	M+H	73223	1	L-Tryptophan	Isolated	NIST	0.0	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)		Q-TOF	Positive	ESI	205.097	lib-00025.mgf	Bronze	3	0.957406	5.87743	0.00120544	NIST17	NIST	205.097		150.803	6	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	0	205.09599999999998	specs_ms.pklbin	CCMSLIB00003200668	137676.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X211.0918mz161.2083	211.0918	161.2083	12.008659172863563	110122	110122	M+H	73223	1	L-Tryptophan	Isolated	NIST	0.0	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)		Q-TOF	Positive	ESI	205.097	lib-00025.mgf	Bronze	3	0.957406	5.87743	0.00120544	NIST17	NIST	205.097		150.803	6	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	0	205.09599999999998	specs_ms.pklbin	CCMSLIB00003200668	137676.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.61047	Pyocyanin	Pyocyanin
X212.0895mz162.3218	212.0895	162.3218	13.475081064320158	110122	110122	M+H	73223	1	L-Tryptophan	Isolated	NIST	0.0	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)		Q-TOF	Positive	ESI	205.097	lib-00025.mgf	Bronze	3	0.957406	5.87743	0.00120544	NIST17	NIST	205.097		150.803	6	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	0	205.09599999999998	specs_ms.pklbin	CCMSLIB00003200668	137676.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X213.0946mz168.1065	213.0946	168.1065	19.062337684817162	110122	110122	M+H	73223	1	L-Tryptophan	Isolated	NIST	0.0	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)		Q-TOF	Positive	ESI	205.097	lib-00025.mgf	Bronze	3	0.957406	5.87743	0.00120544	NIST17	NIST	205.097		150.803	6	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	0	205.09599999999998	specs_ms.pklbin	CCMSLIB00003200668	137676.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.6831060000000002		Other
X270.1930mz159.3738	270.193	159.3738	24.95521559594309	610195	610195	M+H		1	Spectral Match to Glu-Phe from NIST14	Isolated	Data deposited by fevargas	0.0			Q-TOF	Positive	ESI	295.127	lib-00024.mgf	Bronze	3	0.7309180000000001	6.7213199999999995	0.00198364	GNPS-NIST14-MATCHES	Data from Karly Nisson	295.127		158.345	4		0	295.129	specs_ms.pklbin	CCMSLIB00003138557	20408.1	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X189.0712mz159.7535	189.0712	159.7535	4.201341106123148	51228	51228	M+H-CH3NH2	526318	1	Spectral Match to Abrine from NIST14	Isolated	Data deposited by vphelan	0.0			QqQ	Positive	ESI	188.079	lib-00024.mgf	Bronze	3	0.9921559999999999	47.7854	0.00898743	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	188.079		155.671	6		0	188.07	specs_ms.pklbin	CCMSLIB00003138331	1860.44	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X229.1533mz161.4013	229.1533	161.4013	20.936643479316373	276631	276631	M+H-H2O	5129204	1	3-Hydroxymethylmefenamic acid	Isolated	NIST	0.0	InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)		HCD	Positive	ESI	240.102	lib-00025.mgf	Bronze	3	0.781778	57.8952	0.013900799999999998	NIST17	NIST	240.102		179.247	4	CC1=C(C=CC=C1NC2=CC=CC=C2C(=O)O)CO	0	240.088	specs_ms.pklbin	CCMSLIB00003607648	43507.6	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X187.1212mz164.1109	187.1212	164.1109	6.396950511767331	60058	60058	M+H-C2H4	24782432	1	Ethyl 4-hydroxyquinoline-2-carboxylate	Isolated	NIST	0.0	InChI=1S/C12H11NO3/c1-2-16-12(15)10-7-11(14)8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3,(H,13,14)		HCD	Positive	ESI	190.05	lib-00025.mgf	Bronze	3	0.917149	9.95575	0.00189209	NIST17	NIST	190.05		169.798	4	CCOC(=O)C1=CC(=O)C2=CC=CC=C2N1	0	190.048	specs_ms.pklbin	CCMSLIB00003703192	73782.6	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X556.1670mz165.6926	556.167	165.6926	41.84954903890836	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X572.1817mz169.1913	572.1817	169.1913	27.07684750077082	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X532.1659mz169.4003	532.1659	169.4003	62.17854199721958	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X598.2894mz171.8421	598.2894	171.8421	17.783244495029614	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X641.8060mz172.5513	641.806	172.5513	52.77348970543836	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X615.2973mz181.1656	615.2973	181.1656	24.904685495906175	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X615.7965mz183.5993	615.7965	183.5993	24.815242911162564	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X643.3279mz201.4037	643.3279	201.4037	53.54980362335612	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X621.3225mz226.2573	621.3225	226.2573	48.36418569086014	1731202	1731202	M+H	 	0	DescladinoseAzithromycin	Lysate	Neha Garg	590.414	InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1	 	qTof	Positive	LC-ESI	591.42	lib-00010.mgf	Bronze	3	0.76445	1.75442	0.0010375999999999999	GNPS-LIBRARY	Pieter C Dorrestein	591.42	 	188.245	10	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0	591.4209999999999	specs_ms.pklbin	CCMSLIB00000478608	7600.15	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X120.0478mz172.7316	120.0478	172.7316	40.02840657832884	1740	1740	M+H-CH4O2	186028795	1	2-Methylamino-1-(3,4-methylenedioxyphenyl)propan-1-one	Isolated	NIST	0.0	InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3		HCD	Positive	ESI	160.076	lib-00025.mgf	Bronze	3	0.808408	16.8721	0.00270081	NIST17	NIST	160.076		172.60299999999998	5	CC(C(=O)C1=CC2=C(C=C1)OCO2)NC	0	160.07299999999998	specs_ms.pklbin	CCMSLIB00003361753	54159.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X391.2069mz175.7066	391.2069	175.7066	22.723241163399248	1012186	1012186	M+H	83885	1	(-)-Riboflavin	Isolated	NIST	0.0	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		HCD	Positive	ESI	377.14599999999996	lib-00025.mgf	Bronze	3	0.8213020000000001	4.2077	0.00158691	NIST17	NIST	377.14599999999996		193.55700000000002	4	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O	0	377.144	specs_ms.pklbin	CCMSLIB00003445523	905.932	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X390.9100mz180.1481	390.91	180.1481	19.215782451152027	1012186	1012186	M+H	83885	1	(-)-Riboflavin	Isolated	NIST	0.0	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		HCD	Positive	ESI	377.14599999999996	lib-00025.mgf	Bronze	3	0.8213020000000001	4.2077	0.00158691	NIST17	NIST	377.14599999999996		193.55700000000002	4	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O	0	377.144	specs_ms.pklbin	CCMSLIB00003445523	905.932	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X402.1472mz197.7334	402.1472	197.7334	25.34762944340164	1012186	1012186	M+H	83885	1	(-)-Riboflavin	Isolated	NIST	0.0	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		HCD	Positive	ESI	377.14599999999996	lib-00025.mgf	Bronze	3	0.8213020000000001	4.2077	0.00158691	NIST17	NIST	377.14599999999996		193.55700000000002	4	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O	0	377.144	specs_ms.pklbin	CCMSLIB00003445523	905.932	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X138.0531mz176.4357	138.0531	176.4357	22.026636531708597	1796	1796	M+H-CH4O2	1427205875	1	2,3-Methylenedioxymethcathinone	Isolated	NIST	0.0	InChI=1S/C11H13NO3/c1-7(12-2)10(13)8-4-3-5-9-11(8)15-6-14-9/h3-5,7,12H,6H2,1-2H3		HCD	Positive	ESI	160.076	lib-00025.mgf	Bronze	3	0.7158899999999999	4.38483	0.0007019039999999999	NIST17	NIST	160.076		176.03	4	CC(C(=O)C1=C2C(=CC=C1)OCO2)NC	0	160.075	specs_ms.pklbin	CCMSLIB00003587746	6693.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X190.0660mz177.1400	190.066	177.14	5.441847112883633	94416	94416	[M+H]+	58-08-2	1	Massbank:FIO00571 Caffeine	Isolated	Massbank	0.0	1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3		LC-ESI-QTOF	Positive	ESI	195.088	lib-00002.mgf	Bronze	3	0.929025	20.4923	0.0039978	MASSBANK	Putative Massbank Match	195.088		179.236	5	Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1	0	195.084	specs_ms.pklbin	CCMSLIB00000214469	2494.94	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Massbank:FIO00571 Caffeine
X227.1377mz180.2657	227.1377	180.2657	12.252906470711347	272310	272310	M-H-CO2	101278437	1	2-(9H-Xanthen-9-yl)-malonic acid	Isolated	NIST	0.0	InChI=1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)		HCD	Negative	ESI	239.071	lib-00025.mgf	Bronze	3	0.7587729999999999	40.1461	0.00959778	NIST17	NIST	239.071		183.046	4	C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(C(=O)O)C(=O)O	0	239.081	specs_ms.pklbin	CCMSLIB00003466130	5897.58	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X245.1788mz184.9769	245.1788	184.9769	6.405747079771414	272310	272310	M-H-CO2	101278437	1	2-(9H-Xanthen-9-yl)-malonic acid	Isolated	NIST	0.0	InChI=1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)		HCD	Negative	ESI	239.071	lib-00025.mgf	Bronze	3	0.7587729999999999	40.1461	0.00959778	NIST17	NIST	239.071		183.046	4	C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(C(=O)O)C(=O)O	0	239.081	specs_ms.pklbin	CCMSLIB00003466130	5897.58	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X231.1194mz187.8439	231.1194	187.8439	9.286968664208992	272310	272310	M-H-CO2	101278437	1	2-(9H-Xanthen-9-yl)-malonic acid	Isolated	NIST	0.0	InChI=1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)		HCD	Negative	ESI	239.071	lib-00025.mgf	Bronze	3	0.7587729999999999	40.1461	0.00959778	NIST17	NIST	239.071		183.046	4	C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(C(=O)O)C(=O)O	0	239.081	specs_ms.pklbin	CCMSLIB00003466130	5897.58	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X229.1018mz188.7099	229.1018	188.7099	11.465806201484488	272310	272310	M-H-CO2	101278437	1	2-(9H-Xanthen-9-yl)-malonic acid	Isolated	NIST	0.0	InChI=1S/C16H12O5/c17-15(18)14(16(19)20)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8,13-14H,(H,17,18)(H,19,20)		HCD	Negative	ESI	239.071	lib-00025.mgf	Bronze	3	0.7587729999999999	40.1461	0.00959778	NIST17	NIST	239.071		183.046	4	C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(C(=O)O)C(=O)O	0	239.081	specs_ms.pklbin	CCMSLIB00003466130	5897.58	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X713.3496mz183.6892	713.3496	183.6892	63.19174410000093	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X764.7061mz187.1529	764.7061	187.1529	50.68485803492002	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X764.3740mz187.3458	764.374	187.3458	50.40196100192925	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X765.0396mz187.5453	765.0396	187.5453	50.41232734411292	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X772.3749mz195.4784	772.3749	195.4784	46.09661793852122	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X698.1280mz235.1035	698.128	235.1035	51.38959198368871	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X861.1310mz238.5004	861.131	238.5004	111.65510594128679	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X697.9076mz238.9437	697.9076	238.9437	51.72263513250275	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X872.3779mz238.9558	872.3779	238.9558	122.91026725400108	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X698.3141mz238.9940	698.3141	238.994	51.320432184559806	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X688.9105mz239.4118	688.9105	239.4118	60.731098167989806	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X689.7194mz239.7000	689.7194	239.7	59.94335856089493	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X861.6507mz239.8011	861.6507	239.8011	112.21685101489878	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X689.1064mz239.8179	689.1064	239.8179	60.563148945295175	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X689.5138mz239.8313	689.5138	239.8313	60.15775035463025	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X861.3797mz239.8945	861.3797	239.8945	111.94967065579056	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X674.7037mz240.0259	674.7037	240.0259	74.94859339373895	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X689.3138mz240.0973	689.3138	240.0973	60.37687106276714	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X843.1269mz240.5411	843.1269	240.5411	93.74610762277003	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X675.5034mz240.5543	675.5034	240.5543	74.18443301967066	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X844.1400mz240.6249	844.14	240.6249	94.76225008731052	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X674.9030mz240.7118	674.903	240.7118	74.79424645947046	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X675.7138mz240.7763	675.7138	240.7763	73.98999736268418	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X675.1019mz240.8939	675.1019	240.8939	74.60875416209556	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X675.3044mz240.9129	675.3044	240.9129	74.40816163950036	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X843.3777mz240.9196	843.3777	240.9196	94.0175735777625	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X843.6285mz241.0084	843.6285	241.0084	94.27309826461625	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X843.9026mz241.1644	843.9026	241.1644	94.55593646366148	2164050	2164050	M+H	83905015	1	Spectral Match to Azithromycin from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	749.5160000000001	lib-00030.mgf	Bronze	3	0.8979729999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from P. Dorrestein R. Knight	749.5160000000001		235.50799999999998	16		0	749.5160000000001	specs_ms.pklbin	CCMSLIB00003139807	51426.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X180.0920mz185.7468	180.092	185.7468	4.337195204276624	22912	22912	M+H	87514	1	Spectral Match to 3-Indoleacetic acid from NIST14	Isolated	Data deposited by quinnr	0.0			Q-TOF	Positive	ESI	176.07	lib-00024.mgf	Bronze	3	0.9096270000000001	5.63311	0.0009918210000000002	GNPS-NIST14-MATCHES	Data from Dorrestein	176.07		187.37	5		0	176.071	specs_ms.pklbin	CCMSLIB00003139142	15948.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X263.1381mz191.5828	263.1381	191.5828	6.313800064145192	402005	402005	M+H		1	Spectral Match to Phe-Pro from NIST14	Isolated	Data deposited by daniel	0.0			QqQ	Positive	ESI	263.139	lib-00030.mgf	Bronze	3	0.813124	3.8271800000000002	0.00100708	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	263.139		185.269	4		0	263.138	specs_ms.pklbin	CCMSLIB00003137602	1582.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X289.1280mz192.9638	289.128	192.9638	2.435918438700279	597709	597709	[M+H]+	738-70-5	1	Massbank:EA019911 Trimethoprim|2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine|5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine	Isolated	Massbank	0.0	1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)		LC-ESI-ITFT	Positive	ESI	291.145	lib-00030.mgf	Bronze	3	0.9416559999999999	0.0	0.0	MASSBANK	Putative Massbank Match	291.145		191.59799999999998	8	c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC	0	291.145	specs_ms.pklbin	CCMSLIB00000207450	3697.56	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X107.0476mz197.3841	107.0476	197.3841	42.26423170211426	656	656	M+H-H2O	7170389	1	3-Phenoxypropionic acid	Isolated	NIST	0.0	InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)		HCD	Positive	ESI	149.06	lib-00025.mgf	Bronze	3	0.761761	11.3627	0.00169373	NIST17	NIST	149.06		201.99099999999999	4	C1=CC=C(C=C1)OCCC(=O)O	0	149.058	specs_ms.pklbin	CCMSLIB00003314889	4949.33	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X149.0584mz199.9238	149.0584	199.9238	2.0672006191949395	656	656	M+H-H2O	7170389	1	3-Phenoxypropionic acid	Isolated	NIST	0.0	InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)		HCD	Positive	ESI	149.06	lib-00025.mgf	Bronze	3	0.761761	11.3627	0.00169373	NIST17	NIST	149.06		201.99099999999999	4	C1=CC=C(C=C1)OCCC(=O)O	0	149.058	specs_ms.pklbin	CCMSLIB00003314889	4949.33	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			3-Phenoxypropionic acid
X141.5349mz200.4952	141.5349	200.4952	7.672323484447203	656	656	M+H-H2O	7170389	1	3-Phenoxypropionic acid	Isolated	NIST	0.0	InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)		HCD	Positive	ESI	149.06	lib-00025.mgf	Bronze	3	0.761761	11.3627	0.00169373	NIST17	NIST	149.06		201.99099999999999	4	C1=CC=C(C=C1)OCCC(=O)O	0	149.058	specs_ms.pklbin	CCMSLIB00003314889	4949.33	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			3-Phenoxypropionic acid
X132.5289mz200.7040	132.5289	200.704	16.58112288748866	656	656	M+H-H2O	7170389	1	3-Phenoxypropionic acid	Isolated	NIST	0.0	InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)		HCD	Positive	ESI	149.06	lib-00025.mgf	Bronze	3	0.761761	11.3627	0.00169373	NIST17	NIST	149.06		201.99099999999999	4	C1=CC=C(C=C1)OCCC(=O)O	0	149.058	specs_ms.pklbin	CCMSLIB00003314889	4949.33	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X370.0958mz198.2954	370.0958	198.2954	6.693628268734373	978482	978482	M+H	0	1	Tyr-Trp	Isolated	NIST	0.0	InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1		HCD	Positive	ESI	368.16	lib-00025.mgf	Bronze	3	0.937318	4.06171	0.00149536	NIST17	NIST	368.16		204.703	5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N	0	368.162	specs_ms.pklbin	CCMSLIB00003728640	1991.93	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Tyr-Trp
X371.0744mz199.7965	371.0744	199.7965	5.706791533777973	978482	978482	M+H	0	1	Tyr-Trp	Isolated	NIST	0.0	InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1		HCD	Positive	ESI	368.16	lib-00025.mgf	Bronze	3	0.937318	4.06171	0.00149536	NIST17	NIST	368.16		204.703	5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N	0	368.162	specs_ms.pklbin	CCMSLIB00003728640	1991.93	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Tyr-Trp
X176.0699mz198.4243	176.0699	198.4243	6.662300090809468	21920	21920	M+H-C6H10	858515716	1	1H-Indole-3-carboxylic acid, 1-(cyclohexylmethyl)-	Isolated	NIST	0.0	InChI=1S/C16H19NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19)		HCD	Positive	ESI	176.071	lib-00025.mgf	Bronze	3	0.825823	26.1722	0.00460815	NIST17	NIST	176.071		191.762	4	C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)O	0	176.06599999999997	specs_ms.pklbin	CCMSLIB00003515711	2466.59	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X186.0676mz202.5367	186.0676	202.5367	4.361763754491996	42243	42243	M+H	486840	1	Spectral Match to Harmane from NIST14	Isolated	Data deposited by sniperwolff	0.0			Q-TOF	Positive	ESI	183.09	lib-00024.mgf	Bronze	3	0.893001	0.0	0.0	GNPS-NIST14-MATCHES	Data from Hendrik Wolff;Prof. Helge B. Bode	183.09		205.72400000000002	5		0	183.09	specs_ms.pklbin	CCMSLIB00003136047	3324.11	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X279.1606mz204.3899	279.1606	204.3899	10.817904083971174	531299	531299	M+H	0	1	Leu-Phe	Isolated	NIST	0.0	InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)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		HCD	Positive	ESI	279.17	lib-00025.mgf	Bronze	3	0.829433	0.9838370000000001	0.000274658	NIST17	NIST	279.17		193.572	4	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	0	279.17	specs_ms.pklbin	CCMSLIB00003736571	5386.81	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X162.0545mz215.9566	162.0545	215.9566	1.4996000833555743	1955	1955	M+H	1477505	1	Indole-2-carboxylic acid	Isolated	NIST	0.0	InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)		Q-TOF	Positive	ESI	162.055	lib-00025.mgf	Bronze	3	0.8894200000000001	12.3347	0.0019989	NIST17	NIST	162.055		214.457	4	C1=CC=C2C(=C1)C=C(N2)C(=O)O	0	162.053	specs_ms.pklbin	CCMSLIB00003196749	42593.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			indole
X189.0482mz218.0889	189.0482	218.0889	13.412017150674979	42349	42349	[M+H]+	486-84-0	1	Massbank:FIO00114 Harman	Isolated	Massbank	0.0	1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3		LC-ESI-QTOF	Positive	ESI	183.092	lib-00030.mgf	Bronze	3	0.851772	5.41707	0.0009918210000000002	MASSBANK	Putative Massbank Match	183.092		206.072	4	Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1	0	183.09099999999998	specs_ms.pklbin	CCMSLIB00000213768	4314.56	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X197.1006mz220.3039	197.1006	220.3039	7.776207467011171	107661	107661	M+H	20696575	1	L-Tryptophanamide	Isolated	NIST	0.0	InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1		HCD	Positive	ESI	204.113	lib-00025.mgf	Bronze	3	0.794825	23.9969	0.00489807	NIST17	NIST	204.113		216.94299999999998	5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N	0	204.118	specs_ms.pklbin	CCMSLIB00003303055	39050.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			L-Tryptophanamide
X202.1114mz223.0459	202.1114	223.0459	4.029122282830343	103651	103651	M+H-C4H6O2	105538736	1	1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)-	Isolated	NIST	0.0	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)		HCD	Positive	ESI	202.09799999999998	lib-00025.mgf	Bronze	3	0.7243470000000001	116.273	0.023498500000000002	NIST17	NIST	202.09799999999998		227.075	4	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	0	202.12099999999998	specs_ms.pklbin	CCMSLIB00003517241	1542.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X204.1023mz224.6669	204.1023	224.6669	3.133075820978495	103651	103651	M+H-C4H6O2	105538736	1	1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)-	Isolated	NIST	0.0	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)		HCD	Positive	ESI	202.09799999999998	lib-00025.mgf	Bronze	3	0.7243470000000001	116.273	0.023498500000000002	NIST17	NIST	202.09799999999998		227.075	4	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	0	202.12099999999998	specs_ms.pklbin	CCMSLIB00003517241	1542.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X188.0959mz227.8552	188.0959	227.8552	14.023819609863768	103651	103651	M+H-C4H6O2	105538736	1	1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)-	Isolated	NIST	0.0	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)		HCD	Positive	ESI	202.09799999999998	lib-00025.mgf	Bronze	3	0.7243470000000001	116.273	0.023498500000000002	NIST17	NIST	202.09799999999998		227.075	4	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	0	202.12099999999998	specs_ms.pklbin	CCMSLIB00003517241	1542.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X216.1022mz243.6995	216.1022	243.6995	21.73687231158156	103651	103651	M+H-C4H6O2	105538736	1	1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)-	Isolated	NIST	0.0	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)		HCD	Positive	ESI	202.09799999999998	lib-00025.mgf	Bronze	3	0.7243470000000001	116.273	0.023498500000000002	NIST17	NIST	202.09799999999998		227.075	4	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	0	202.12099999999998	specs_ms.pklbin	CCMSLIB00003517241	1542.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X164.1057mz226.2005	164.1057	226.2005	4.568556395624333	3360	3360	M+H-CH3	93152	1	1,2-Dimethoxy-4-(2-propenyl)benzene	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3		HCD	Positive	ESI	164.083	lib-00025.mgf	Bronze	3	0.796482	138.933	0.022796599999999997	NIST17	NIST	164.083		221.632	4	COC1=C(C=C(C=C1)CC=C)OC	0	164.106	specs_ms.pklbin	CCMSLIB00003408971	71633.1	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X321.1933mz232.1039	321.1933	232.1039	13.326180476790785	685372	685372	M+H		1	MLS001401453-01!ZOLPIDEM TARTRATE	NIH Pharmacologically Active Library	VP/LMS	307.168			qTof	Positive	LC-ESI	308.177	lib-00014.mgf	Gold	1	0.935334	6.53573	0.00201416	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE	Dorrestein	308.177		234.96099999999998	5	CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3.OC(C(O)C(=O)O)C(=O)O	0	308.175	specs_ms.pklbin	CCMSLIB00000085387	2170.88	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X307.0841mz246.5387	307.0841	246.5387	11.629168831004241	685372	685372	M+H		1	MLS001401453-01!ZOLPIDEM TARTRATE	NIH Pharmacologically Active Library	VP/LMS	307.168			qTof	Positive	LC-ESI	308.177	lib-00014.mgf	Gold	1	0.935334	6.53573	0.00201416	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE	Dorrestein	308.177		234.96099999999998	5	CN(C)C(=O)Cc1c(nc2ccc(C)cn12)c3ccc(C)cc3.OC(C(O)C(=O)O)C(=O)O	0	308.175	specs_ms.pklbin	CCMSLIB00000085387	2170.88	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X375.2618mz234.9397	375.2618	234.9397	4.6137005245247495	1008162	1008162	M+2H		1	Azithromycin	Commercial	Garg_Neha	748.5089999999999			qTof	Positive	LC-ESI	375.264	lib-00030.mgf	Gold	1	0.7047720000000001	8.05097	0.00302124	GNPS-NIH-CLINICALCOLLECTION2	Dorrestein	375.264		230.326	4	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	0	375.26099999999997	specs_ms.pklbin	CCMSLIB00000077128	774.184	UPDATE-SINGLE-ANNOTATED-GOLD	For the treatment of patients with mild to moderate infections caused by susceptible strains of the designated microorganisms in the specific conditions: H. influenzae, M. catarrhalis, S. pneumoniae, C. pneumoniae, M. pneumoniae, S. pyogenes, S. aureus, S. agal||23S rRNA||Afatinib, Amiodarone, Atorvastatin, Bosutinib, Brentuximab vedotin, Citalopram, Colchicine, Cyclosporine, Dabigatran etexilate, Dicoumarol||Cytochrome P450 2A6	specs_ms.pklbin			Azithromycin
X258.1600mz238.9819	258.16	238.9819	9.104790838344407	345606	345606	[M+H]+	723-46-6	1	Massbank:UF408702 Sulfamethoxazole|4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide	Isolated	Massbank	0.0	1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)		LC-ESI-ITFT	Positive	ESI	254.05900000000003	lib-00002.mgf	Bronze	3	0.9163979999999999	0.0	0.0	MASSBANK	Putative Massbank Match	254.05900000000003		230.85299999999998	4	CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	0	254.05900000000003	specs_ms.pklbin	CCMSLIB00000223673	1142.35	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X274.1686mz240.2674	274.1686	240.2674	22.204209950367535	345606	345606	[M+H]+	723-46-6	1	Massbank:UF408702 Sulfamethoxazole|4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide	Isolated	Massbank	0.0	1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)		LC-ESI-ITFT	Positive	ESI	254.05900000000003	lib-00002.mgf	Bronze	3	0.9163979999999999	0.0	0.0	MASSBANK	Putative Massbank Match	254.05900000000003		230.85299999999998	4	CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	0	254.05900000000003	specs_ms.pklbin	CCMSLIB00000223673	1142.35	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X269.0585mz255.3098	269.0585	255.3098	28.69006912661591	345606	345606	[M+H]+	723-46-6	1	Massbank:UF408702 Sulfamethoxazole|4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide	Isolated	Massbank	0.0	1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)		LC-ESI-ITFT	Positive	ESI	254.05900000000003	lib-00002.mgf	Bronze	3	0.9163979999999999	0.0	0.0	MASSBANK	Putative Massbank Match	254.05900000000003		230.85299999999998	4	CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1	0	254.05900000000003	specs_ms.pklbin	CCMSLIB00000223673	1142.35	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X136.0741mz239.9688	136.0741	239.9688	26.115030630845546	1928	1928	M+H	526556	1	3-(2-Hydroxyethyl)indole	Isolated	NIST	0.0	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2		HCD	Positive	ESI	162.091	lib-00025.mgf	Bronze	3	0.7988689999999999	69.6614	0.011291500000000001	NIST17	NIST	162.091		237.707	4	C1=CC=C2C(=C1)C(=CN2)CCO	0	162.08	specs_ms.pklbin	CCMSLIB00003444949	8040.83	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X227.1685mz247.9895	227.1685	247.9895	24.016942904957766	149144	149144	M+H		1	MLS000736964-01!	NIH Natural Product Library	VVP/LMS	212.05900000000003			qTof	Positive	LC-ESI	213.06599999999997	lib-00030.mgf	Gold	1	0.8463229999999999	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	213.06599999999997		267.43	5	Nc1cc2nc3ccccc3oc2cc1=O	0	213.06599999999997	specs_ms.pklbin	CCMSLIB00000079525	11458.7	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X218.1168mz252.2840	218.1168	252.284	15.96596056114385	149144	149144	M+H		1	MLS000736964-01!	NIH Natural Product Library	VVP/LMS	212.05900000000003			qTof	Positive	LC-ESI	213.06599999999997	lib-00030.mgf	Gold	1	0.8463229999999999	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	213.06599999999997		267.43	5	Nc1cc2nc3ccccc3oc2cc1=O	0	213.06599999999997	specs_ms.pklbin	CCMSLIB00000079525	11458.7	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X224.0834mz263.9576	224.0834	263.9576	11.551652025576288	149144	149144	M+H		1	MLS000736964-01!	NIH Natural Product Library	VVP/LMS	212.05900000000003			qTof	Positive	LC-ESI	213.06599999999997	lib-00030.mgf	Gold	1	0.8463229999999999	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	213.06599999999997		267.43	5	Nc1cc2nc3ccccc3oc2cc1=O	0	213.06599999999997	specs_ms.pklbin	CCMSLIB00000079525	11458.7	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X216.1346mz271.3561	216.1346	271.3561	4.983027911822324	149144	149144	M+H		1	MLS000736964-01!	NIH Natural Product Library	VVP/LMS	212.05900000000003			qTof	Positive	LC-ESI	213.06599999999997	lib-00030.mgf	Gold	1	0.8463229999999999	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	213.06599999999997		267.43	5	Nc1cc2nc3ccccc3oc2cc1=O	0	213.06599999999997	specs_ms.pklbin	CCMSLIB00000079525	11458.7	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			MLS000736964-01!
X323.1086mz249.6359	323.1086	249.6359	6.559121021142985	779203	779203	M+H	67992	1	Gliotoxin	Isolated	NIST	0.0	InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1		HCD	Positive	ESI	327.047	lib-00025.mgf	Bronze	3	0.768004	2.5194400000000003	0.000823975	NIST17	NIST	327.047		254.88099999999997	4	CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O	0	327.046	specs_ms.pklbin	CCMSLIB00003416384	10470.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Gliotoxin
X339.0854mz260.4723	339.0854	260.4723	13.273496534447874	779203	779203	M+H	67992	1	Gliotoxin	Isolated	NIST	0.0	InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1		HCD	Positive	ESI	327.047	lib-00025.mgf	Bronze	3	0.768004	2.5194400000000003	0.000823975	NIST17	NIST	327.047		254.88099999999997	4	CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O	0	327.046	specs_ms.pklbin	CCMSLIB00003416384	10470.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X305.1109mz249.8625	305.1109	249.8625	10.039867960287085	695717	695717	M+H	122112	1	Spectral Match to Sulfadimethoxine from NIST14	Isolated	Data deposited by lamccall	0.0			Q-TOF	Positive	ESI	311.08299999999997	lib-00024.mgf	Bronze	3	0.88665	3.23734	0.00100708	GNPS-NIST14-MATCHES	Data from James McKerrow	311.08299999999997		257.933	7		0	311.084	specs_ms.pklbin	CCMSLIB00003135764	3074.36	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X288.1639mz272.2750	288.1639	272.275	27.036606828705366	695717	695717	M+H	122112	1	Spectral Match to Sulfadimethoxine from NIST14	Isolated	Data deposited by lamccall	0.0			Q-TOF	Positive	ESI	311.08299999999997	lib-00024.mgf	Bronze	3	0.88665	3.23734	0.00100708	GNPS-NIST14-MATCHES	Data from James McKerrow	311.08299999999997		257.933	7		0	311.084	specs_ms.pklbin	CCMSLIB00003135764	3074.36	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X117.0897mz251.7750	117.0897	251.775	36.39075070797523	1026	1026	M+H	104196238	1	(2S,3S)-(-)-3-Phenylglycidol	Isolated	NIST	0.0	InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1		Q-TOF	Positive	ESI	151.075	lib-00025.mgf	Bronze	3	0.915258	9.1911	0.00138855	NIST17	NIST	151.075		264.786	5	C1=CC=C(C=C1)C2C(O2)CO	0	151.07399999999998	specs_ms.pklbin	CCMSLIB00003230720	66498.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X105.0682mz263.4527	105.0682	263.4527	46.026115794513856	1026	1026	M+H	104196238	1	(2S,3S)-(-)-3-Phenylglycidol	Isolated	NIST	0.0	InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1		Q-TOF	Positive	ESI	151.075	lib-00025.mgf	Bronze	3	0.915258	9.1911	0.00138855	NIST17	NIST	151.075		264.786	5	C1=CC=C(C=C1)C2C(O2)CO	0	151.07399999999998	specs_ms.pklbin	CCMSLIB00003230720	66498.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X124.5321mz263.5665	124.5321	263.5665	26.570899884271878	1026	1026	M+H	104196238	1	(2S,3S)-(-)-3-Phenylglycidol	Isolated	NIST	0.0	InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1		Q-TOF	Positive	ESI	151.075	lib-00025.mgf	Bronze	3	0.915258	9.1911	0.00138855	NIST17	NIST	151.075		264.786	5	C1=CC=C(C=C1)C2C(O2)CO	0	151.07399999999998	specs_ms.pklbin	CCMSLIB00003230720	66498.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X133.0645mz263.7291	133.0645	263.7291	18.04148408141634	1026	1026	M+H	104196238	1	(2S,3S)-(-)-3-Phenylglycidol	Isolated	NIST	0.0	InChI=1S/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1		Q-TOF	Positive	ESI	151.075	lib-00025.mgf	Bronze	3	0.915258	9.1911	0.00138855	NIST17	NIST	151.075		264.786	5	C1=CC=C(C=C1)C2C(O2)CO	0	151.07399999999998	specs_ms.pklbin	CCMSLIB00003230720	66498.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X190.0854mz262.9842	190.0854	262.9842	2.0859900766782196	51773	51773	M+H	80231410	1	2-Hydroxy-7-methylquinoline-3-carbaldehyde	Isolated	NIST	0.0	InChI=1S/C11H9NO2/c1-7-2-3-8-5-9(6-13)11(14)12-10(8)4-7/h2-6H,1H3,(H,12,14)		HCD	Positive	ESI	188.071	lib-00025.mgf	Bronze	3	0.892275	3.1642	0.000595093	NIST17	NIST	188.071		263.526	5	CC1=CC2=C(C=C1)C=C(C(=O)N2)C=O	0	188.07	specs_ms.pklbin	CCMSLIB00003701848	3312.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X170.0492mz263.7830	170.0492	263.783	18.021837981737587	49523	49523	M+H	101382530	1	2-Hydroxy-6-methylquinoline-3-carbaldehyde	Isolated	NIST	0.0	InChI=1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)		HCD	Positive	ESI	188.071	lib-00025.mgf	Bronze	3	0.798513	13.8738	0.00260925	NIST17	NIST	188.071		263.82	4	CC1=CC2=C(C=C1)NC(=O)C(=C2)C=O	0	188.06799999999998	specs_ms.pklbin	CCMSLIB00003701928	2391.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X189.0379mz264.3254	189.0379	264.3254	1.0910200593939725	49523	49523	M+H	101382530	1	2-Hydroxy-6-methylquinoline-3-carbaldehyde	Isolated	NIST	0.0	InChI=1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)		HCD	Positive	ESI	188.071	lib-00025.mgf	Bronze	3	0.798513	13.8738	0.00260925	NIST17	NIST	188.071		263.82	4	CC1=CC2=C(C=C1)NC(=O)C(=C2)C=O	0	188.06799999999998	specs_ms.pklbin	CCMSLIB00003701928	2391.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X173.0655mz267.6118	173.0655	267.6118	15.477169556802062	49523	49523	M+H	101382530	1	2-Hydroxy-6-methylquinoline-3-carbaldehyde	Isolated	NIST	0.0	InChI=1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)		HCD	Positive	ESI	188.071	lib-00025.mgf	Bronze	3	0.798513	13.8738	0.00260925	NIST17	NIST	188.071		263.82	4	CC1=CC2=C(C=C1)NC(=O)C(=C2)C=O	0	188.06799999999998	specs_ms.pklbin	CCMSLIB00003701928	2391.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X246.0998mz267.9509	246.0998	267.9509	25.324629866001967	179353	179353	EI		1	2-(4-Acetylpyridin-2-yl)benzonitrile	Isolated	NIST	0.0	 		EI	EI	EI	222.079	lib-00032.mgf	Gold	1	0.8740120000000001	133.638	0.0296783	WILEY-EI-11-MAIN1	WILEY	222.079		275.972	4		0	222.109	specs_ms.pklbin	CCMSLIB00002578074	1628.58	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X195.0890mz280.9046	195.089	280.9046	3.7179461211803497	96948	96948	M+H		1	MLS000737174-01!	NIH Natural Product Library	VVP/LMS	196.06400000000002			qTof	Positive	LC-ESI	197.071	lib-00021.mgf	Gold	1	0.946674	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	197.071		277.759	6	Oc1cccc2nc3ccccc3nc12	0	197.071	specs_ms.pklbin	CCMSLIB00000080019	46623.6	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			MLS000737174-01!
X207.0489mz284.2207	207.0489	284.2207	11.887474723422136	96948	96948	M+H		1	MLS000737174-01!	NIH Natural Product Library	VVP/LMS	196.06400000000002			qTof	Positive	LC-ESI	197.071	lib-00021.mgf	Gold	1	0.946674	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	197.071		277.759	6	Oc1cccc2nc3ccccc3nc12	0	197.071	specs_ms.pklbin	CCMSLIB00000080019	46623.6	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X318.1693mz281.8993	318.1693	281.8993	19.238380778537504	772509	772509	M+H	 	1	Pyochelin	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	325.066	lib-00010.mgf	Bronze	3	0.8765719999999999	3.0042	0.0009765619999999999	GNPS-LIBRARY	Dorrestein	325.066	 	299.85900000000004	7	 	0	325.067	specs_ms.pklbin	CCMSLIB00000539139	63285.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X348.2737mz297.8191	348.2737	297.8191	23.297178612441513	772509	772509	M+H	 	1	Pyochelin	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	325.066	lib-00010.mgf	Bronze	3	0.8765719999999999	3.0042	0.0009765619999999999	GNPS-LIBRARY	Dorrestein	325.066	 	299.85900000000004	7	 	0	325.067	specs_ms.pklbin	CCMSLIB00000539139	63285.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X353.2293mz297.9683	353.2293	297.9683	28.226693277463497	772509	772509	M+H	 	1	Pyochelin	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	325.066	lib-00010.mgf	Bronze	3	0.8765719999999999	3.0042	0.0009765619999999999	GNPS-LIBRARY	Dorrestein	325.066	 	299.85900000000004	7	 	0	325.067	specs_ms.pklbin	CCMSLIB00000539139	63285.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X344.1828mz299.8301	344.1828	299.8301	19.116821844909275	772509	772509	M+H	 	1	Pyochelin	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	325.066	lib-00010.mgf	Bronze	3	0.8765719999999999	3.0042	0.0009765619999999999	GNPS-LIBRARY	Dorrestein	325.066	 	299.85900000000004	7	 	0	325.067	specs_ms.pklbin	CCMSLIB00000539139	63285.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X325.0673mz300.6387	325.0673	300.6387	0.7797010837493414	772509	772509	M+H	 	1	Pyochelin	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	325.066	lib-00010.mgf	Bronze	3	0.8765719999999999	3.0042	0.0009765619999999999	GNPS-LIBRARY	Dorrestein	325.066	 	299.85900000000004	7	 	0	325.067	specs_ms.pklbin	CCMSLIB00000539139	63285.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Pyochelin
X232.1329mz284.2357	232.1329	284.2357	7.075894607751045	202108	202108	M+H	 	1	Phenazine-1-carboxylic Acid	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	225.06799999999998	lib-00030.mgf	Bronze	3	0.884508	13.2881	0.00299072	GNPS-LIBRARY	Dorrestein	225.06799999999998	 	284.63	7	 	0	225.065	specs_ms.pklbin	CCMSLIB00000531526	34908.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Phenazine-1-carboxylic Acid
X471.1084mz290.8865	471.1084	290.8865	27.08153958345061	1275660	1275660	M+H		1	NCGC00169614-02_C24H21N5O4_(1S,3S,12S,14R,27S)-12-Hydroxy-1,3-dimethyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1~2,5~.0~6,11~.0~12,27~.0~15,24~.0~17,22~]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione	isolated	lfnothias	443.159	InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17+,22+,23-,24-/m0/s1		Maxis II HD Q-TOF Bruker	positive	LC-ESI	444.167	lib-00000.mgf	Gold	1	0.964251	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	444.167		293.638	11	C[C@@H]1N2[C@H]3N(C1=O)C4=C(C=CC=C4)[C@@]3(O)C[C@H]5N6C(=O)C7=C(C=CC=C7)\N=C6/[C@@]2(C)NC5=O	0	444.167	specs_ms.pklbin	CCMSLIB00000853700	22009.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X247.0469mz291.7060	247.0469	291.706	14.692685704458532	258779	258779	M+H-CH5N	72695	1	Nortriptyline	Isolated	NIST	0.0	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3		HCD	Positive	ESI	233.13299999999998	lib-00025.mgf	Bronze	3	0.727171	2.1598900000000003	0.00050354	NIST17	NIST	233.13299999999998		296.426	7	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	0	233.132	specs_ms.pklbin	CCMSLIB00003362409	1466.06	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X230.1538mz301.5055	230.1538	301.5055	5.888714026848299	258779	258779	M+H-CH5N	72695	1	Nortriptyline	Isolated	NIST	0.0	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3		HCD	Positive	ESI	233.13299999999998	lib-00025.mgf	Bronze	3	0.727171	2.1598900000000003	0.00050354	NIST17	NIST	233.13299999999998		296.426	7	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	0	233.132	specs_ms.pklbin	CCMSLIB00003362409	1466.06	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Nortriptyline
X286.1775mz293.4662	286.1775	293.4662	25.37164615254592	681507	681507	M+H	79617962	1	Spectral Match to Sertraline from NIST14	Isolated	Data deposited by vphelan	0.0			QqQ	Positive	in source ESI	306.087	lib-00030.mgf	Bronze	3	0.9642069999999999	19.6414	0.00601196	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	306.087		309.193	11		0	306.08099999999996	specs_ms.pklbin	CCMSLIB00003136923	19569.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X302.1813mz300.1706	302.1813	300.1706	9.831489930320828	681507	681507	M+H	79617962	1	Spectral Match to Sertraline from NIST14	Isolated	Data deposited by vphelan	0.0			QqQ	Positive	in source ESI	306.087	lib-00030.mgf	Bronze	3	0.9642069999999999	19.6414	0.00601196	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	306.087		309.193	11		0	306.08099999999996	specs_ms.pklbin	CCMSLIB00003136923	19569.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X295.2255mz320.1294	295.2255	320.1294	15.413533897520042	681507	681507	M+H	79617962	1	Spectral Match to Sertraline from NIST14	Isolated	Data deposited by vphelan	0.0			QqQ	Positive	in source ESI	306.087	lib-00030.mgf	Bronze	3	0.9642069999999999	19.6414	0.00601196	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	306.087		309.193	11		0	306.08099999999996	specs_ms.pklbin	CCMSLIB00003136923	19569.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X226.1629mz295.2566	226.1629	295.2566	5.009173920917472	202170	202170	M+H		1	MLS000777209-01!phenazine-1-carboxylic acid	NIH Natural Product Library	VVP/LMS	224.05900000000003			qTof	Positive	LC-ESI	225.06599999999997	lib-00021.mgf	Gold	1	0.9381120000000001	4.4068	0.0009918210000000002	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	225.06599999999997		290.369	8	OC(=O)c1cccc2nc3ccccc3nc12	0	225.065	specs_ms.pklbin	CCMSLIB00000079908	64240.6	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X213.1434mz296.5907	213.1434	296.5907	13.448343453749203	202170	202170	M+H		1	MLS000777209-01!phenazine-1-carboxylic acid	NIH Natural Product Library	VVP/LMS	224.05900000000003			qTof	Positive	LC-ESI	225.06599999999997	lib-00021.mgf	Gold	1	0.9381120000000001	4.4068	0.0009918210000000002	GNPS-NIH-NATURALPRODUCTSLIBRARY	Dorrestein	225.06599999999997		290.369	8	OC(=O)c1cccc2nc3ccccc3nc12	0	225.065	specs_ms.pklbin	CCMSLIB00000079908	64240.6	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X277.2039mz307.1833	277.2039	307.1833	25.836442876293987	384755	384755	M+H	341888	1	2-Heptyl-4-hydroxyquinoline N-oxide	Isolated	NIST	0.0			HCD	Positive	ESI	260.164	lib-00025.mgf	Bronze	3	0.995424	9.618689999999999	0.00250244	NIST17	NIST	260.164		326.60400000000004	5		0	260.16200000000003	specs_ms.pklbin	CCMSLIB00003513569	1477.16	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X266.1604mz309.8631	266.1604	309.8631	17.782422381947917	384755	384755	M+H	341888	1	2-Heptyl-4-hydroxyquinoline N-oxide	Isolated	NIST	0.0			HCD	Positive	ESI	260.164	lib-00025.mgf	Bronze	3	0.995424	9.618689999999999	0.00250244	NIST17	NIST	260.164		326.60400000000004	5		0	260.16200000000003	specs_ms.pklbin	CCMSLIB00003513569	1477.16	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X258.1481mz320.8476	258.1481	320.8476	6.099179762066407	384755	384755	M+H	341888	1	2-Heptyl-4-hydroxyquinoline N-oxide	Isolated	NIST	0.0			HCD	Positive	ESI	260.164	lib-00025.mgf	Bronze	3	0.995424	9.618689999999999	0.00250244	NIST17	NIST	260.164		326.60400000000004	5		0	260.16200000000003	specs_ms.pklbin	CCMSLIB00003513569	1477.16	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X260.1648mz331.9730	260.1648	331.973	5.369000059601387	384755	384755	M+H	341888	1	2-Heptyl-4-hydroxyquinoline N-oxide	Isolated	NIST	0.0			HCD	Positive	ESI	260.164	lib-00025.mgf	Bronze	3	0.995424	9.618689999999999	0.00250244	NIST17	NIST	260.164		326.60400000000004	5		0	260.16200000000003	specs_ms.pklbin	CCMSLIB00003513569	1477.16	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X183.1513mz312.1509	183.1513	312.1509	28.507026146197692	2940	2940	M+H	5271261	1	2-Phenylpiperazine	Isolated	NIST	0.0	InChI=1S/C10H14N2/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-5,10-12H,6-8H2		HCD	Positive	ESI	163.123	lib-00025.mgf	Bronze	3	0.835778	110.37899999999999	0.0180054	NIST17	NIST	163.123		291.865	5	C1CNC(CN1)C2=CC=CC=C2	0	163.105	specs_ms.pklbin	CCMSLIB00003553897	61944.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X244.1681mz317.3049	244.1681	317.3049	3.377103554823316	300387	300387	M+H	 	1	HHQ	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	244.173	lib-00010.mgf	Bronze	3	0.9438639999999999	12.3109	0.00300598	GNPS-LIBRARY	P. Dorrestein	244.173	 	320.682	5	 	0	244.17	specs_ms.pklbin	CCMSLIB00000223945	242222.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.744073	HHQ quinolone	HHQ
X359.2428mz321.7782	359.2428	321.7782	23.666070600756655	1024802	1024802	M+H	118974-02-0	1	NCGC00380742-01_C22H25N3O3_9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	isolated	lfnothias	379.19	InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3		Maxis II HD Q-TOF Bruker	positive	LC-ESI	380.19699999999995	lib-00000.mgf	Gold	1	0.920486	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	380.19699999999995		310.778	12	COC1=CC2=C(C=C1)C3=C([NH]2)C(C=C(C)C)N4C(C3)C(=O)N5CCCC5C4=O	0	380.19699999999995	specs_ms.pklbin	CCMSLIB00000852152	26761.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X387.1799mz339.3250	387.1799	339.325	29.388638985328985	1024802	1024802	M+H	118974-02-0	1	NCGC00380742-01_C22H25N3O3_9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	isolated	lfnothias	379.19	InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3		Maxis II HD Q-TOF Bruker	positive	LC-ESI	380.19699999999995	lib-00000.mgf	Gold	1	0.920486	0.0	0.0	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	380.19699999999995		310.778	12	COC1=CC2=C(C=C1)C3=C([NH]2)C(C=C(C)C)N4C(C3)C(=O)N5CCCC5C4=O	0	380.19699999999995	specs_ms.pklbin	CCMSLIB00000852152	26761.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X353.2289mz323.3346	353.2289	323.3346	25.464269209423605	782137	782137	M+2H]	531146	1	Spectral Match to Coproporphyrin I from NIST14	Isolated	Data deposited by ddnguyen	0.0			HCD	Positive	ESI	328.14300000000003	lib-00024.mgf	Bronze	3	0.791054	3.06903	0.00100708	GNPS-NIST14-MATCHES	Data from Pieter C. Dorrestein, Jacob G. Malone, Timothy H. Mauchline	328.14300000000003		327.708	5		0	328.142	specs_ms.pklbin	CCMSLIB00003136262	1360.05	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X487.3314mz327.1164	487.3314	327.1164	28.440136717674182	1329838	1329838	M+H	1670264	1	Spectral Match to Lyso-Sphingomyelin from NIST14	Isolated	Data deposited by lfnothias	0.0			HCD	Positive	ESI	465.348	lib-00024.mgf	Bronze	3	0.944517	6.42685	0.00299072	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	465.348		345.16	11		0	465.345	specs_ms.pklbin	CCMSLIB00003139833	86834.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X475.2800mz339.4593	475.28	339.4593	11.451751153862874	1329838	1329838	M+H	1670264	1	Spectral Match to Lyso-Sphingomyelin from NIST14	Isolated	Data deposited by lfnothias	0.0			HCD	Positive	ESI	465.348	lib-00024.mgf	Bronze	3	0.944517	6.42685	0.00299072	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	465.348		345.16	11		0	465.345	specs_ms.pklbin	CCMSLIB00003139833	86834.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X313.2413mz328.7243	313.2413	328.7243	14.90333615604235	782103	782103	M+2H]	531146	1	Coproporphyrin I	Isolated	NIST	0.0			HCD	Positive	ESI	328.142	lib-00025.mgf	Bronze	3	0.908898	2.51103	0.000823975	NIST17	NIST	328.142		328.444	6		0	328.14099999999996	specs_ms.pklbin	CCMSLIB00003335528	23575.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X328.1421mz329.9289	328.1421	329.9289	1.484900003367212	782103	782103	M+2H]	531146	1	Coproporphyrin I	Isolated	NIST	0.0			HCD	Positive	ESI	328.142	lib-00025.mgf	Bronze	3	0.908898	2.51103	0.000823975	NIST17	NIST	328.142		328.444	6		0	328.14099999999996	specs_ms.pklbin	CCMSLIB00003335528	23575.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Coproporphyrin I
X330.2238mz341.8731	330.2238	341.8731	13.589503966296935	782103	782103	M+2H]	531146	1	Coproporphyrin I	Isolated	NIST	0.0			HCD	Positive	ESI	328.142	lib-00025.mgf	Bronze	3	0.908898	2.51103	0.000823975	NIST17	NIST	328.142		328.444	6		0	328.14099999999996	specs_ms.pklbin	CCMSLIB00003335528	23575.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X337.2272mz358.1606	337.2272	358.1606	31.074381322883937	782103	782103	M+2H]	531146	1	Coproporphyrin I	Isolated	NIST	0.0			HCD	Positive	ESI	328.142	lib-00025.mgf	Bronze	3	0.908898	2.51103	0.000823975	NIST17	NIST	328.142		328.444	6		0	328.14099999999996	specs_ms.pklbin	CCMSLIB00003335528	23575.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X352.1743mz361.6932	352.1743	361.6932	41.025123326200976	782103	782103	M+2H]	531146	1	Coproporphyrin I	Isolated	NIST	0.0			HCD	Positive	ESI	328.142	lib-00025.mgf	Bronze	3	0.908898	2.51103	0.000823975	NIST17	NIST	328.142		328.444	6		0	328.14099999999996	specs_ms.pklbin	CCMSLIB00003335528	23575.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.991022		Other
X288.1911mz329.8787	288.1911	329.8787	18.122547108505493	479875	479875	M+H	10002934	1	19-Norepiandrosterone	Isolated	NIST	0.0	InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,18-/m0/s1		HCD	Positive	ESI	277.216	lib-00025.mgf	Bronze	3	0.70757	0.660515	0.000183105	NIST17	NIST	277.216		344.3	4	CC12CCC3C4CCC(CC4CCC3C1CCC2=O)O	0	277.216	specs_ms.pklbin	CCMSLIB00003406735	948.972	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X272.1833mz351.5384	272.1833	351.5384	8.816036742777364	479875	479875	M+H	10002934	1	19-Norepiandrosterone	Isolated	NIST	0.0	InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,18-/m0/s1		HCD	Positive	ESI	277.216	lib-00025.mgf	Bronze	3	0.70757	0.660515	0.000183105	NIST17	NIST	277.216		344.3	4	CC12CCC3C4CCC(CC4CCC3C1CCC2=O)O	0	277.216	specs_ms.pklbin	CCMSLIB00003406735	948.972	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			19-Norepiandrosterone
X274.1795mz354.8025	274.1795	354.8025	10.932650113307382	479875	479875	M+H	10002934	1	19-Norepiandrosterone	Isolated	NIST	0.0	InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,18-/m0/s1		HCD	Positive	ESI	277.216	lib-00025.mgf	Bronze	3	0.70757	0.660515	0.000183105	NIST17	NIST	277.216		344.3	4	CC12CCC3C4CCC(CC4CCC3C1CCC2=O)O	0	277.216	specs_ms.pklbin	CCMSLIB00003406735	948.972	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X795.3348mz339.1414	795.3348	339.1414	89.73682727286506	2419264	2419264	2M+Na	78513	1	Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14	Isolated	Data deposited by quinnr	0.0			QqQ	Positive	ESI	819.5010000000001	lib-00024.mgf	Bronze	3	0.8879739999999999	31.7278	0.026001	GNPS-NIST14-MATCHES	Data from Rohwer/Dorrestein	819.5010000000001		425.56300000000005	11		0	819.475	specs_ms.pklbin	CCMSLIB00003136912	17895.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X404.2064mz339.2576	404.2064	339.2576	14.284837938177708	1170937	1170937	M+Na		1	NCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid	isolated	lfnothias	392.22	InChI=1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+		Maxis II HD Q-TOF Bruker	positive	LC-ESI	415.209	lib-00030.mgf	Gold	1	0.812267	7.20293	0.00299072	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	415.209		348.36800000000005	4	CC(=O)OC\C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)=C\C(O)=O	0	415.212	specs_ms.pklbin	CCMSLIB00000845032	2934.95	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X409.1621mz339.3152	409.1621	339.3152	10.886605873733135	1170937	1170937	M+Na		1	NCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid	isolated	lfnothias	392.22	InChI=1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+		Maxis II HD Q-TOF Bruker	positive	LC-ESI	415.209	lib-00030.mgf	Gold	1	0.812267	7.20293	0.00299072	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	415.209		348.36800000000005	4	CC(=O)OC\C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)=C\C(O)=O	0	415.212	specs_ms.pklbin	CCMSLIB00000845032	2934.95	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X425.1362mz339.3484	425.1362	339.3484	13.412773165904204	1170937	1170937	M+Na		1	NCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid	isolated	lfnothias	392.22	InChI=1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+		Maxis II HD Q-TOF Bruker	positive	LC-ESI	415.209	lib-00030.mgf	Gold	1	0.812267	7.20293	0.00299072	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	415.209		348.36800000000005	4	CC(=O)OC\C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)=C\C(O)=O	0	415.212	specs_ms.pklbin	CCMSLIB00000845032	2934.95	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X388.1833mz339.6263	388.1833	339.6263	28.404326772166282	1170937	1170937	M+Na		1	NCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid	isolated	lfnothias	392.22	InChI=1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+		Maxis II HD Q-TOF Bruker	positive	LC-ESI	415.209	lib-00030.mgf	Gold	1	0.812267	7.20293	0.00299072	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	415.209		348.36800000000005	4	CC(=O)OC\C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)=C\C(O)=O	0	415.212	specs_ms.pklbin	CCMSLIB00000845032	2934.95	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X258.1804mz348.1582	258.1804	348.1582	2.5729081211733518	389711	389711	M+H	 	1	PQS/HQNO	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	260.168	lib-00010.mgf	Bronze	3	0.7620279999999999	0.0	0.0	GNPS-LIBRARY	P.Dorrestein	260.168	 	349.792	4	 	0	260.168	specs_ms.pklbin	CCMSLIB00000223946	4699.12	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			PQS/HQNO
X256.1688mz350.8455	256.1688	350.8455	4.135633311839957	389711	389711	M+H	 	1	PQS/HQNO	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	260.168	lib-00010.mgf	Bronze	3	0.7620279999999999	0.0	0.0	GNPS-LIBRARY	P.Dorrestein	260.168	 	349.792	4	 	0	260.168	specs_ms.pklbin	CCMSLIB00000223946	4699.12	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			PQS/HQNO
X279.2147mz353.6319	279.2147	353.6319	9.231767333506635	586366	586366	M+H	 	1	C17-Sphinganine	Lysate	Quinn	287.481	 	 	qTof	Positive	LC-ESI	288.291	lib-00010.mgf	Bronze	3	0.785806	0.0	0.0	GNPS-LIBRARY	Dorrestein	288.291	3247037	355.319	7	CCCCCCCCCCCCCCC(C(CO)N)O	0	288.291	specs_ms.pklbin	CCMSLIB00000579284	6754.08	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			C17-Sphinganine
X282.1503mz358.3865	282.1503	358.3865	6.864237229292105	586366	586366	M+H	 	1	C17-Sphinganine	Lysate	Quinn	287.481	 	 	qTof	Positive	LC-ESI	288.291	lib-00010.mgf	Bronze	3	0.785806	0.0	0.0	GNPS-LIBRARY	Dorrestein	288.291	3247037	355.319	7	CCCCCCCCCCCCCCC(C(CO)N)O	0	288.291	specs_ms.pklbin	CCMSLIB00000579284	6754.08	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			C17-Sphinganine
X674.4841mz354.9946	674.4841	354.9946	61.19837698803784	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X684.3887mz368.6100	684.3887	368.61	54.24334952867491	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X640.4058mz384.6223	640.4058	384.6223	29.205703106242783	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.7951439999999999		Other
X668.4216mz414.2415	668.4216	414.2415	17.2049512934504	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.114707	Rhamnolipid	Rhamnolipid
X670.3732mz414.4464	670.3732	414.4464	19.165489761547974	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.760089		Other
X673.3767mz414.5733	673.3767	414.5733	22.157937417097326	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.015318	Rha-Rha-C10-C10 Na+	Rhamnolipid
X651.3950mz415.4946	651.395	415.4946	3.8186256637696276	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.944657	Rha-Rha-C10-C10	Rhamnolipid
X623.3335mz428.9528	623.3335	428.9528	32.96545947639746	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X665.4054mz432.6138	665.4054	432.6138	25.18512818708695	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X677.4153mz439.4804	677.4153	439.4804	38.0711478556925	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.877979	Rhamnolipid	Rhamnolipid
X645.4971mz453.3251	645.4971	453.3251	42.06659116710079	1857949	1857949	M+H	 	1	Rha-Rha-C10-C10 (M+H)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	651.409	lib-00010.mgf	Bronze	3	0.913925	21.4566	0.013977100000000001	GNPS-LIBRARY	Dorrestein	651.409	 	411.676	16	 	0	651.395	specs_ms.pklbin	CCMSLIB00000539141	172476.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X426.2349mz360.3028	426.2349	360.3028	9.414436491367985	1229837	1229837	M+ACN+H		1	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	isolated	lfnothias	390.204	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		Maxis II HD Q-TOF Bruker	positive	LC-ESI	432.23800000000006	lib-00030.mgf	Gold	1	0.9279620000000001	2.32992	0.00100708	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	432.23800000000006		367.555	7	CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C	0	432.23900000000003	specs_ms.pklbin	CCMSLIB00000853386	47735.2	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X440.3026mz400.9116	440.3026	400.9116	34.31764177096089	1229837	1229837	M+ACN+H		1	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	isolated	lfnothias	390.204	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		Maxis II HD Q-TOF Bruker	positive	LC-ESI	432.23800000000006	lib-00030.mgf	Gold	1	0.9279620000000001	2.32992	0.00100708	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	432.23800000000006		367.555	7	CC1C(O)C2(OC(C)=O)C(C3\C=C(CO)/CC4C(\C=C(C)/C4=O)C13O)C2(C)C	0	432.23900000000003	specs_ms.pklbin	CCMSLIB00000853386	47735.2	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X387.2196mz360.9695	387.2196	360.9695	28.04886279709037	1170085	1170085	M-H2O+H		1	NCGC00385811-01!6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole	isolated	lfnothias	432.215	InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3		Maxis II HD Q-TOF Bruker	positive	LC-ESI	415.211	lib-00030.mgf	Gold	1	0.985982	4.85093	0.00201416	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	415.211		362.764	7	COCC(CC1=CC=C(OC)C(OC)=C1)C(COC)CC2=CC3=C(OCO3)C(OC)=C2	0	415.213	specs_ms.pklbin	CCMSLIB00000848625	254672.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X268.1587mz364.8164	268.1587	364.8164	11.332804685954859	455430	455430	M+H	 	1	NHQ	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	272.203	lib-00030.mgf	Bronze	3	0.9837670000000001	0.0	0.0	GNPS-LIBRARY	P.Dorrestein	272.203	 	375.403	6	 	0	272.203	specs_ms.pklbin	CCMSLIB00000223948	135659.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X273.2005mz375.3707	273.2005	375.3707	0.9980228153704733	455430	455430	M+H	 	1	NHQ	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	272.203	lib-00030.mgf	Bronze	3	0.9837670000000001	0.0	0.0	GNPS-LIBRARY	P.Dorrestein	272.203	 	375.403	6	 	0	272.203	specs_ms.pklbin	CCMSLIB00000223948	135659.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			NHQ
X271.1934mz377.8070	271.1934	377.807	2.6073948991282347	455430	455430	M+H	 	1	NHQ	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	272.203	lib-00030.mgf	Bronze	3	0.9837670000000001	0.0	0.0	GNPS-LIBRARY	P.Dorrestein	272.203	 	375.403	6	 	0	272.203	specs_ms.pklbin	CCMSLIB00000223948	135659.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			NHQ
X272.2311mz381.5715	272.2311	381.5715	6.168564003072347	455430	455430	M+H	 	1	NHQ	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	272.203	lib-00030.mgf	Bronze	3	0.9837670000000001	0.0	0.0	GNPS-LIBRARY	P.Dorrestein	272.203	 	375.403	6	 	0	272.203	specs_ms.pklbin	CCMSLIB00000223948	135659.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			NHQ
X517.3239mz365.0623	517.3239	365.0623	23.284539559544598	1419968	1419968	M+H-H2O	12771721	1	Verruculogen	Isolated	NIST	0.0	InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1		HCD	Positive	ESI	494.22900000000004	lib-00025.mgf	Bronze	3	0.7486229999999999	1.23496	0.000610352	NIST17	NIST	494.22900000000004		368.028	9	CC(=CC1N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C	0	494.228	specs_ms.pklbin	CCMSLIB00003416042	4453.6	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X488.2650mz370.3725	488.265	370.3725	6.408274046106376	1419968	1419968	M+H-H2O	12771721	1	Verruculogen	Isolated	NIST	0.0	InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1		HCD	Positive	ESI	494.22900000000004	lib-00025.mgf	Bronze	3	0.7486229999999999	1.23496	0.000610352	NIST17	NIST	494.22900000000004		368.028	9	CC(=CC1N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C	0	494.228	specs_ms.pklbin	CCMSLIB00003416042	4453.6	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Verruculogen
X519.3232mz373.4064	519.3232	373.4064	25.664100611554655	1419968	1419968	M+H-H2O	12771721	1	Verruculogen	Isolated	NIST	0.0	InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1		HCD	Positive	ESI	494.22900000000004	lib-00025.mgf	Bronze	3	0.7486229999999999	1.23496	0.000610352	NIST17	NIST	494.22900000000004		368.028	9	CC(=CC1N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C	0	494.228	specs_ms.pklbin	CCMSLIB00003416042	4453.6	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X454.1729mz365.7145	454.1729	365.7145	12.053926889607412	1321536	1321536	M+H	52050176	1	Spectral Match to D-Glucosyl-.beta.1-1'-D-erythro-sphingosine from NIST14	Isolated	Data deposited by quinnr	0.0			HCD	Positive	ESI	462.35400000000004	lib-00030.mgf	Bronze	3	0.924668	25.9399	0.0119934	GNPS-NIST14-MATCHES	Data from Rohwer/Dorrestein	462.35400000000004		356.86199999999997	17		0	462.342	specs_ms.pklbin	CCMSLIB00003134939	20826.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X289.2395mz367.6799	289.2395	367.6799	3.2582137836550724	568923	568923	M+H	 	1	C9:db-PQS, C9:DB-NQNO	Lysate	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	286.182	lib-00030.mgf	Bronze	3	0.843888	10.5571	0.00302124	GNPS-LIBRARY	P.Dorrestein	286.182	 	366.55400000000003	5	 	0	286.17900000000003	specs_ms.pklbin	CCMSLIB00000223949	1455.71	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			C9:db-PQS, C9:DB-NQNO
X295.1511mz367.9210	295.1511	367.921	9.072675669834084	568923	568923	M+H	 	1	C9:db-PQS, C9:DB-NQNO	Lysate	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	286.182	lib-00030.mgf	Bronze	3	0.843888	10.5571	0.00302124	GNPS-LIBRARY	P.Dorrestein	286.182	 	366.55400000000003	5	 	0	286.17900000000003	specs_ms.pklbin	CCMSLIB00000223949	1455.71	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			C9:db-PQS, C9:DB-NQNO
X284.1965mz373.1668	284.1965	373.1668	6.904443068778242	568923	568923	M+H	 	1	C9:db-PQS, C9:DB-NQNO	Lysate	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	286.182	lib-00030.mgf	Bronze	3	0.843888	10.5571	0.00302124	GNPS-LIBRARY	P.Dorrestein	286.182	 	366.55400000000003	5	 	0	286.17900000000003	specs_ms.pklbin	CCMSLIB00000223949	1455.71	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			C9:db-PQS, C9:DB-NQNO
X286.2069mz380.0091	286.2069	380.0091	13.455123039942775	568923	568923	M+H	 	1	C9:db-PQS, C9:DB-NQNO	Lysate	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	286.182	lib-00030.mgf	Bronze	3	0.843888	10.5571	0.00302124	GNPS-LIBRARY	P.Dorrestein	286.182	 	366.55400000000003	5	 	0	286.17900000000003	specs_ms.pklbin	CCMSLIB00000223949	1455.71	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X732.5456mz369.9311	732.5456	369.9311	62.58139310346171	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X689.3434mz415.6455	689.3434	415.6455	32.948172526105296	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.8871040000000001	Rhamnolipid	Rhamnolipid
X695.3578mz416.2987	695.3578	416.2987	27.40587528122391	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.7939150000000001		Other
X687.3915mz434.2208	687.3915	434.2208	31.31751079651767	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.84991	Rhamnolipid	Rhamnolipid
X682.4421mz436.6595	682.4421	436.6595	36.545771173420306	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.921	Rhamnolipid	Rhamnolipid
X699.3924mz437.1418	699.3924	437.1418	20.127100427036183	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.008604	Rha-Rha-C12:db-C10	Rhamnolipid
X694.4382mz439.3485	694.4382	439.3485	25.527004730089182	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.0393939999999997	Rhamnolipid	Rhamnolipid
X705.5752mz440.2718	705.5752	440.2718	15.979292252161807	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X696.4504mz455.6981	696.4504	455.6981	33.18863642830178	2031259	2031259	M+H	26662942	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	718.535	lib-00024.mgf	Bronze	3	0.790696	5.6063	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	718.535		430.92400000000004	13		0	718.539	specs_ms.pklbin	CCMSLIB00003135617	92276.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.028254	Rhamnolipid	Rhamnolipid
X318.2994mz375.4110	318.2994	375.411	21.19763181489857	643209	643209	M+H	123784	1	Spectral Match to D-erythro-C18-Sphingosine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	300.291	lib-00024.mgf	Bronze	3	0.810599	6.60573	0.00198364	GNPS-NIST14-MATCHES	Data from James McKerrow	300.291		386.593	8		0	300.289	specs_ms.pklbin	CCMSLIB00003136978	1368.34	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X297.2131mz375.8123	297.2131	375.8123	11.211465600000766	643209	643209	M+H	123784	1	Spectral Match to D-erythro-C18-Sphingosine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	300.291	lib-00024.mgf	Bronze	3	0.810599	6.60573	0.00198364	GNPS-NIST14-MATCHES	Data from James McKerrow	300.291		386.593	8		0	300.289	specs_ms.pklbin	CCMSLIB00003136978	1368.34	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X302.2978mz376.6390	302.2978	376.639	10.154278026526562	643209	643209	M+H	123784	1	Spectral Match to D-erythro-C18-Sphingosine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	300.291	lib-00024.mgf	Bronze	3	0.810599	6.60573	0.00198364	GNPS-NIST14-MATCHES	Data from James McKerrow	300.291		386.593	8		0	300.289	specs_ms.pklbin	CCMSLIB00003136978	1368.34	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X335.2167mz377.1875	335.2167	377.1875	36.16998687779691	643209	643209	M+H	123784	1	Spectral Match to D-erythro-C18-Sphingosine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	300.291	lib-00024.mgf	Bronze	3	0.810599	6.60573	0.00198364	GNPS-NIST14-MATCHES	Data from James McKerrow	300.291		386.593	8		0	300.289	specs_ms.pklbin	CCMSLIB00003136978	1368.34	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X300.2118mz380.5061	300.2118	380.5061	6.0874152355495	643209	643209	M+H	123784	1	Spectral Match to D-erythro-C18-Sphingosine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	300.291	lib-00024.mgf	Bronze	3	0.810599	6.60573	0.00198364	GNPS-NIST14-MATCHES	Data from James McKerrow	300.291		386.593	8		0	300.289	specs_ms.pklbin	CCMSLIB00003136978	1368.34	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X313.2819mz385.0254	313.2819	385.0254	13.085138614856183	643209	643209	M+H	123784	1	Spectral Match to D-erythro-C18-Sphingosine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	300.291	lib-00024.mgf	Bronze	3	0.810599	6.60573	0.00198364	GNPS-NIST14-MATCHES	Data from James McKerrow	300.291		386.593	8		0	300.289	specs_ms.pklbin	CCMSLIB00003136978	1368.34	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X474.2596mz376.6029	474.2596	376.6029	9.923280010661786	1346520	1346520	M+H	20559164	1	Spectral Match to 1-Myristoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	468.306	lib-00030.mgf	Bronze	3	0.9125040000000001	2.15047	0.00100708	GNPS-NIST14-MATCHES	Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz	468.306		368.664	4		0	468.30699999999996	specs_ms.pklbin	CCMSLIB00003137409	1130.42	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X452.2784mz378.9378	452.2784	378.9378	19.037723818776236	1346520	1346520	M+H	20559164	1	Spectral Match to 1-Myristoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	468.306	lib-00030.mgf	Bronze	3	0.9125040000000001	2.15047	0.00100708	GNPS-NIST14-MATCHES	Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz	468.306		368.664	4		0	468.30699999999996	specs_ms.pklbin	CCMSLIB00003137409	1130.42	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X479.2954mz388.7611	479.2954	388.7611	1.617665778212551	1378876	1378876	M+NH4		1	NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid	isolated	lfnothias	460.25300000000004	InChI=1S/C20H36N4O8/c1-16(25)23(31)14-6-2-4-12-21-17(26)8-10-19(28)24(32)15-7-3-5-13-22-18(27)9-11-20(29)30/h31-32H,2-15H2,1H3,(H,21,26)(H,22,27)(H,29,30)		Maxis II HD Q-TOF Bruker	positive	LC-ESI	478.287	lib-00030.mgf	Gold	1	0.8807889999999999	12.5698	0.00601196	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	478.287		390.026	7	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(O)=O	0	478.293	specs_ms.pklbin	CCMSLIB00000845585	2659.99	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X478.2926mz388.8625	478.2926	388.8625	1.1635134765012385	1378876	1378876	M+NH4		1	NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid	isolated	lfnothias	460.25300000000004	InChI=1S/C20H36N4O8/c1-16(25)23(31)14-6-2-4-12-21-17(26)8-10-19(28)24(32)15-7-3-5-13-22-18(27)9-11-20(29)30/h31-32H,2-15H2,1H3,(H,21,26)(H,22,27)(H,29,30)		Maxis II HD Q-TOF Bruker	positive	LC-ESI	478.287	lib-00030.mgf	Gold	1	0.8807889999999999	12.5698	0.00601196	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	478.287		390.026	7	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(O)=O	0	478.293	specs_ms.pklbin	CCMSLIB00000845585	2659.99	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X322.2666mz388.8755	322.2666	388.8755	21.97722802379771	643132	643132	M+H		1	MLS001332469-01!D-Sphingosine123-78-4	NIH Pharmacologically Active Library	VP/LMS	299.282			qTof	Positive	LC-ESI	300.291	lib-00030.mgf	Gold	1	0.755051	6.60573	0.00198364	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE	Dorrestein	300.291		388.608	7	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO	0	300.289	specs_ms.pklbin	CCMSLIB00000084972	1199.11	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X300.2858mz389.5655	300.2858	389.5655	0.368523934093879	643966	643966	M+H	123784	1	D-erythro-C18-Sphingosine	Isolated	NIST	0.0			HCD	Positive	ESI	300.29	lib-00030.mgf	Bronze	3	0.858368	0.0	0.0	NIST14	NIST	300.29		389.19699999999995	4		0	300.29	specs_ms.pklbin	CCMSLIB00000324155	963.441	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			D-erythro-C18-Sphingosine
X339.2343mz390.0193	339.2343	390.0193	38.952980370954926	643966	643966	M+H	123784	1	D-erythro-C18-Sphingosine	Isolated	NIST	0.0			HCD	Positive	ESI	300.29	lib-00030.mgf	Bronze	3	0.858368	0.0	0.0	NIST14	NIST	300.29		389.19699999999995	4		0	300.29	specs_ms.pklbin	CCMSLIB00000324155	963.441	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X543.3600mz390.0081	543.36	390.0081	26.500630536083452	1520775	1520775	M+H		1	PC(0:0/18:0); [M+H]+ C26H55N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	523.364	lib-00030.mgf	Gold	1	0.840333	11.5455	0.00604248	PNNL-LIPIDS-POSITIVE	Thomas Metz	523.364		407.399	4		0	523.3580000000001	specs_ms.pklbin	CCMSLIB00003130137	5464.28	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X544.3389mz392.2804	544.3389	392.2804	25.85572462666629	1520775	1520775	M+H		1	PC(0:0/18:0); [M+H]+ C26H55N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	523.364	lib-00030.mgf	Gold	1	0.840333	11.5455	0.00604248	PNNL-LIPIDS-POSITIVE	Thomas Metz	523.364		407.399	4		0	523.3580000000001	specs_ms.pklbin	CCMSLIB00003130137	5464.28	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X542.3268mz393.5178	542.3268	393.5178	23.50054248905757	1520775	1520775	M+H		1	PC(0:0/18:0); [M+H]+ C26H55N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	523.364	lib-00030.mgf	Gold	1	0.840333	11.5455	0.00604248	PNNL-LIPIDS-POSITIVE	Thomas Metz	523.364		407.399	4		0	523.3580000000001	specs_ms.pklbin	CCMSLIB00003130137	5464.28	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X524.2978mz405.6242	524.2978	405.6242	2.0054668982558983	1520775	1520775	M+H		1	PC(0:0/18:0); [M+H]+ C26H55N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	523.364	lib-00030.mgf	Gold	1	0.840333	11.5455	0.00604248	PNNL-LIPIDS-POSITIVE	Thomas Metz	523.364		407.399	4		0	523.3580000000001	specs_ms.pklbin	CCMSLIB00003130137	5464.28	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X520.3394mz390.9785	520.3394	390.9785	13.421979474354785	1498831	1498831	M+Na		1	Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by pmallard	0.0			Q-TOF	Positive	ESI	518.322	lib-00024.mgf	Bronze	3	0.84908	0.0	0.0	GNPS-NIST14-MATCHES	Data from Wolfender/Litaudon	518.322		404.24800000000005	13		0	518.322	specs_ms.pklbin	CCMSLIB00003134510	156496.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X521.3427mz391.2238	521.3427	391.2238	13.369907035204166	1498831	1498831	M+Na		1	Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by pmallard	0.0			Q-TOF	Positive	ESI	518.322	lib-00024.mgf	Bronze	3	0.84908	0.0	0.0	GNPS-NIST14-MATCHES	Data from Wolfender/Litaudon	518.322		404.24800000000005	13		0	518.322	specs_ms.pklbin	CCMSLIB00003134510	156496.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X518.3215mz404.5410	518.3215	404.541	0.29300042662079934	1498831	1498831	M+Na		1	Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by pmallard	0.0			Q-TOF	Positive	ESI	518.322	lib-00024.mgf	Bronze	3	0.84908	0.0	0.0	GNPS-NIST14-MATCHES	Data from Wolfender/Litaudon	518.322		404.24800000000005	13		0	518.322	specs_ms.pklbin	CCMSLIB00003134510	156496.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X351.3140mz391.2605	351.314	391.2605	46.32987525614544	1077740	1077740	M+H	873054445	1	Ivacaftor	Isolated	NIST	0.0	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)		HCD	Positive	ESI	393.217	lib-00025.mgf	Bronze	3	0.917163	0.6984899999999999	0.000274658	NIST17	NIST	393.217		411.024	4	CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C	0	393.217	specs_ms.pklbin	CCMSLIB00003585074	4708.96	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X359.2772mz416.1875	359.2772	416.1875	34.33033288929776	1077740	1077740	M+H	873054445	1	Ivacaftor	Isolated	NIST	0.0	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)		HCD	Positive	ESI	393.217	lib-00025.mgf	Bronze	3	0.917163	0.6984899999999999	0.000274658	NIST17	NIST	393.217		411.024	4	CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C	0	393.217	specs_ms.pklbin	CCMSLIB00003585074	4708.96	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.212417	Rhamnolipid Rha-C10-C10 in source fragment	Rhamnolipid
X356.3487mz428.5488	356.3487	428.5488	40.82144240383967	1077740	1077740	M+H	873054445	1	Ivacaftor	Isolated	NIST	0.0	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)		HCD	Positive	ESI	393.217	lib-00025.mgf	Bronze	3	0.917163	0.6984899999999999	0.000274658	NIST17	NIST	393.217		411.024	4	CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C	0	393.217	specs_ms.pklbin	CCMSLIB00003585074	4708.96	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X272.2588mz397.0063	272.2588	397.0063	6.096791199475324	425932	425932	M+H	 	1	NHQ_C9:db	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	270.199	lib-00010.mgf	Bronze	3	0.932327	55.5689	0.015014600000000001	GNPS-LIBRARY	P.Dorrestein	270.199	 	391.26800000000003	5	 	0	270.184	specs_ms.pklbin	CCMSLIB00000223947	4362.67	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			NHQ_C9:db
X277.1981mz400.6675	277.1981	400.6675	11.719129705741796	425932	425932	M+H	 	1	NHQ_C9:db	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	270.199	lib-00010.mgf	Bronze	3	0.932327	55.5689	0.015014600000000001	GNPS-LIBRARY	P.Dorrestein	270.199	 	391.26800000000003	5	 	0	270.184	specs_ms.pklbin	CCMSLIB00000223947	4362.67	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X255.2303mz408.7402	255.2303	408.7402	23.00738473903542	425932	425932	M+H	 	1	NHQ_C9:db	Crude	AMelnik	0.0	 	 	qTof	Positive	LC-ESI	270.199	lib-00010.mgf	Bronze	3	0.932327	55.5689	0.015014600000000001	GNPS-LIBRARY	P.Dorrestein	270.199	 	391.26800000000003	5	 	0	270.184	specs_ms.pklbin	CCMSLIB00000223947	4362.67	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X286.2264mz400.5644	286.2264	400.5644	13.868001107585778	631149	631149	M+H	 	1	C11:DB UHQ aka  2-undecenyl-quinoloin-4(1H)-one position of double bond unknown	Lysate	AMelnik	297.209	 	 	qTof	Positive	LC-ESI	298.22	lib-00010.mgf	Bronze	3	0.938549	6.753939999999999	0.00201416	GNPS-LIBRARY	P.Dorrestein	298.22	 	393.602	5	 	0	298.218	specs_ms.pklbin	CCMSLIB00000223951	30850.7	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X195.1244mz401.5030	195.1244	401.503	34.1745322654166	1865	1865	M+H-NH3	136468194	1	1H-Inden-2-amine, 2,3-dihydro-5-methoxy-6-methyl-	Isolated	NIST	0.0	InChI=1S/C11H15NO/c1-7-3-8-4-10(12)5-9(8)6-11(7)13-2/h3,6,10H,4-5,12H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.742777	13.0712	0.00210571	NIST17	NIST	161.096		398.346	4	CC1=C(C=C2CC(CC2=C1)N)OC	0	161.094	specs_ms.pklbin	CCMSLIB00003529263	44344.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X476.2743mz401.5756	476.2743	401.5756	0.4024020998951173	1374466	1374466	M+Na	53862354	1	Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	328.204	1S/C21H28O3/c1-3-23-20(22)14(2)24-19-6-4-18(5-7-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3		qTof	Positive	LC-ESI	476.273	lib-00030.mgf	Bronze	3	0.8760129999999999	2.05043	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz	476.273		401.978	13	CCOC(=O)C(C)OC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3	0	476.274	specs_ms.pklbin	CCMSLIB00003139369	72290.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X455.2957mz402.1392	455.2957	402.1392	20.977919361318953	1374466	1374466	M+Na	53862354	1	Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	328.204	1S/C21H28O3/c1-3-23-20(22)14(2)24-19-6-4-18(5-7-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3		qTof	Positive	LC-ESI	476.273	lib-00030.mgf	Bronze	3	0.8760129999999999	2.05043	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz	476.273		401.978	13	CCOC(=O)C(C)OC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3	0	476.274	specs_ms.pklbin	CCMSLIB00003139369	72290.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X466.3079mz404.9258	466.3079	404.9258	10.391955679755373	1374466	1374466	M+Na	53862354	1	Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	328.204	1S/C21H28O3/c1-3-23-20(22)14(2)24-19-6-4-18(5-7-19)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3		qTof	Positive	LC-ESI	476.273	lib-00030.mgf	Bronze	3	0.8760129999999999	2.05043	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz	476.273		401.978	13	CCOC(=O)C(C)OC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3	0	476.274	specs_ms.pklbin	CCMSLIB00003139369	72290.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X496.3401mz404.5668	496.3401	404.5668	0.45580132733462914	1429404	1429404	M+H	17364168	1	Spectral Match to Lyso-PC(16:0) from NIST14	Isolated	Data deposited by fevargas	0.0			Q-TOF	Positive	ESI	496.339	lib-00030.mgf	Bronze	3	0.907417	4.0580300000000005	0.00201416	GNPS-NIST14-MATCHES	Data from Julia Gauglitz	496.339		404.111	11		0	496.341	specs_ms.pklbin	CCMSLIB00003140032	253755.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X498.3457mz406.2662	498.3457	406.2662	2.9447804553141563	1429404	1429404	M+H	17364168	1	Spectral Match to Lyso-PC(16:0) from NIST14	Isolated	Data deposited by fevargas	0.0			Q-TOF	Positive	ESI	496.339	lib-00030.mgf	Bronze	3	0.907417	4.0580300000000005	0.00201416	GNPS-NIST14-MATCHES	Data from Julia Gauglitz	496.339		404.111	11		0	496.341	specs_ms.pklbin	CCMSLIB00003140032	253755.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X497.3435mz412.9152	497.3435	412.9152	8.861318067308083	1429404	1429404	M+H	17364168	1	Spectral Match to Lyso-PC(16:0) from NIST14	Isolated	Data deposited by fevargas	0.0			Q-TOF	Positive	ESI	496.339	lib-00030.mgf	Bronze	3	0.907417	4.0580300000000005	0.00201416	GNPS-NIST14-MATCHES	Data from Julia Gauglitz	496.339		404.111	11		0	496.341	specs_ms.pklbin	CCMSLIB00003140032	253755.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X314.2446mz411.2189	314.2446	411.2189	19.77336971712204	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X330.3349mz415.6015	330.3349	415.6015	31.587035009003284	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X299.2421mz419.4753	299.2421	419.4753	5.780096028614075	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			UHQ (mixed MS2 C11:db:UHQ)
X319.2339mz422.7746	319.2339	422.7746	19.152288238484694	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X298.2607mz424.3716	298.2607	424.3716	2.1268441997476426	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			UHQ (mixed MS2 C11:db:UHQ)
X300.2553mz426.0030	300.2553	426.003	0.8333258006325903	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			UHQ (mixed MS2 C11:db:UHQ)
X321.2392mz429.6160	321.2392	429.616	21.472525884022073	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X324.2804mz440.2275	324.2804	440.2275	28.373470862938113	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X318.2771mz445.5421	318.2771	445.5421	27.214850586031137	641171	641171	M+H	 	1	UHQ (mixed MS2 C11:db:UHQ)	Crude	Neha Garg	0.0	 	 	qTof	Positive	LC-ESI	300.232	lib-00030.mgf	Bronze	3	0.843476	0.0	0.0	GNPS-LIBRARY	Pieter C. Dorrestein	300.232	 	425.17	5	O=C1C=C(CCCCCCCCCCC)NC2=CC=CC=C21	0	300.232	specs_ms.pklbin	CCMSLIB00000424803	25396.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X481.3106mz411.5649	481.3106	411.5649	1.9375370370653537	1392890	1392890	M+H	52691620	1	1-Hexadecyl-sn-glycero-3-phosphocholine	Isolated	NIST	0.0	InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1		HCD	Positive	ESI	482.361	lib-00025.mgf	Bronze	3	0.789938	1.07554	0.000518799	NIST17	NIST	482.361		413.19300000000004	4	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	0	482.36	specs_ms.pklbin	CCMSLIB00003500915	82576.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X523.3571mz413.6891	523.3571	413.6891	2.8432989325780995	1512284	1512284	M+H	19420565	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by eriche	0.0			HCD	Positive	ESI	522.3530000000001	lib-00030.mgf	Bronze	3	0.932185	5.72548	0.00299072	GNPS-NIST14-MATCHES	Data from Piel, Dittmann	522.3530000000001		411.029	11		0	522.356	specs_ms.pklbin	CCMSLIB00003138594	17333.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X524.3587mz413.8114	524.3587	413.8114	3.42995368044522	1512284	1512284	M+H	19420565	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by eriche	0.0			HCD	Positive	ESI	522.3530000000001	lib-00030.mgf	Bronze	3	0.932185	5.72548	0.00299072	GNPS-NIST14-MATCHES	Data from Piel, Dittmann	522.3530000000001		411.029	11		0	522.356	specs_ms.pklbin	CCMSLIB00003138594	17333.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X522.3553mz414.6079	522.3553	414.6079	3.578900739053799	1512284	1512284	M+H	19420565	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by eriche	0.0			HCD	Positive	ESI	522.3530000000001	lib-00030.mgf	Bronze	3	0.932185	5.72548	0.00299072	GNPS-NIST14-MATCHES	Data from Piel, Dittmann	522.3530000000001		411.029	11		0	522.356	specs_ms.pklbin	CCMSLIB00003138594	17333.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X522.3513mz422.2245	522.3513	422.2245	11.195500129069696	1512284	1512284	M+H	19420565	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by eriche	0.0			HCD	Positive	ESI	522.3530000000001	lib-00030.mgf	Bronze	3	0.932185	5.72548	0.00299072	GNPS-NIST14-MATCHES	Data from Piel, Dittmann	522.3530000000001		411.029	11		0	522.356	specs_ms.pklbin	CCMSLIB00003138594	17333.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.772933		Other
X544.3370mz414.2381	544.337	414.2381	12.363630518985936	1550815	1550815	M+Na	401810513	1	1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol)	Isolated	NIST	0.0	InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22?,23-/m1/s1		HCD	Positive	ESI	533.285	lib-00025.mgf	Bronze	3	0.784135	0.0	0.0	NIST17	NIST	533.285		419.78	5	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	0	533.285	specs_ms.pklbin	CCMSLIB00003393667	14805.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X526.3438mz424.5402	526.3438	424.5402	8.416635995455682	1550815	1550815	M+Na	401810513	1	1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol)	Isolated	NIST	0.0	InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22?,23-/m1/s1		HCD	Positive	ESI	533.285	lib-00025.mgf	Bronze	3	0.784135	0.0	0.0	NIST17	NIST	533.285		419.78	5	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	0	533.285	specs_ms.pklbin	CCMSLIB00003393667	14805.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X1324.7676mz414.2432	1324.7676	414.2432	105.40139214735252	2630156	2630156	M+H	 	1	GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	1227.77	lib-00030.mgf	Bronze	3	0.876243	10.6384	0.0130615	GNPS-LIBRARY	Dorrestein	1227.77	 	373.001	23	 	0	1227.76	specs_ms.pklbin	CCMSLIB00000531503	72001.7	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.1100119999999998	Rha-Rha-C10-C10 dimer	Rhamnolipid
X1318.8092mz414.5973	1318.8092	414.5973	100.09189832513914	2630156	2630156	M+H	 	1	GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	1227.77	lib-00030.mgf	Bronze	3	0.876243	10.6384	0.0130615	GNPS-LIBRARY	Dorrestein	1227.77	 	373.001	23	 	0	1227.76	specs_ms.pklbin	CCMSLIB00000531503	72001.7	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.9981	Rhamnolipid dimer	Rhamnolipid
X1323.7640mz414.6243	1323.764	414.6243	104.62957105374171	2630156	2630156	M+H	 	1	GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	1227.77	lib-00030.mgf	Bronze	3	0.876243	10.6384	0.0130615	GNPS-LIBRARY	Dorrestein	1227.77	 	373.001	23	 	0	1227.76	specs_ms.pklbin	CCMSLIB00000531503	72001.7	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.957595	Rhamnolipid dimer	Rhamnolipid
X1301.7821mz414.8690	1301.7821	414.869	85.0336425799224	2630156	2630156	M+H	 	1	GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)	Lysate	Quinn	0.0	 	 	qTof	Positive	LC-ESI	1227.77	lib-00030.mgf	Bronze	3	0.876243	10.6384	0.0130615	GNPS-LIBRARY	Dorrestein	1227.77	 	373.001	23	 	0	1227.76	specs_ms.pklbin	CCMSLIB00000531503	72001.7	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.7021330000000001		Other
X171.1399mz414.4679	171.1399	414.4679	14.019165254037087	2925	2925	M+H	1008760	1	.gamma.-Phenyl-.gamma.-butyrolactone	Isolated	NIST	0.0	InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2		Q-TOF	Positive	ESI	163.075	lib-00025.mgf	Bronze	3	0.8557030000000001	14.6903	0.00239563	NIST17	NIST	163.075		425.935	5	C1CC(=O)OC1C2=CC=CC=C2	0	163.07299999999998	specs_ms.pklbin	CCMSLIB00003233153	2468.19	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.604971		Other
X153.1260mz417.5558	153.126	417.5558	13.007443778083383	2925	2925	M+H	1008760	1	.gamma.-Phenyl-.gamma.-butyrolactone	Isolated	NIST	0.0	InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2		Q-TOF	Positive	ESI	163.075	lib-00025.mgf	Bronze	3	0.8557030000000001	14.6903	0.00239563	NIST17	NIST	163.075		425.935	5	C1CC(=O)OC1C2=CC=CC=C2	0	163.07299999999998	specs_ms.pklbin	CCMSLIB00003233153	2468.19	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.132146		Other
X189.1473mz419.9064	189.1473	419.9064	26.76021011221699	2925	2925	M+H	1008760	1	.gamma.-Phenyl-.gamma.-butyrolactone	Isolated	NIST	0.0	InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2		Q-TOF	Positive	ESI	163.075	lib-00025.mgf	Bronze	3	0.8557030000000001	14.6903	0.00239563	NIST17	NIST	163.075		425.935	5	C1CC(=O)OC1C2=CC=CC=C2	0	163.07299999999998	specs_ms.pklbin	CCMSLIB00003233153	2468.19	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.9610009999999998		Other
X179.1409mz435.3525	179.1409	435.3525	18.622632710226565	2925	2925	M+H	1008760	1	.gamma.-Phenyl-.gamma.-butyrolactone	Isolated	NIST	0.0	InChI=1S/C10H10O2/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2		Q-TOF	Positive	ESI	163.075	lib-00025.mgf	Bronze	3	0.8557030000000001	14.6903	0.00239563	NIST17	NIST	163.075		425.935	5	C1CC(=O)OC1C2=CC=CC=C2	0	163.07299999999998	specs_ms.pklbin	CCMSLIB00003233153	2468.19	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X505.3366mz414.5958	505.3366	414.5958	9.223249405713762	1465990	1465990	M+H	97802556	1	Spectral Match to 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by fevargas	0.0			HCD	Positive	ESI	508.36699999999996	lib-00030.mgf	Bronze	3	0.910783	15.728	0.00799561	GNPS-NIST14-MATCHES	Data from Karly Nisson	508.36699999999996		423.30699999999996	7		0	508.375	specs_ms.pklbin	CCMSLIB00003138582	6474.69	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.9808569999999999	Rha-C10-C10	Rhamnolipid
X508.3736mz423.2044	508.3736	423.2044	0.10281206154915884	1465990	1465990	M+H	97802556	1	Spectral Match to 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by fevargas	0.0			HCD	Positive	ESI	508.36699999999996	lib-00030.mgf	Bronze	3	0.910783	15.728	0.00799561	GNPS-NIST14-MATCHES	Data from Karly Nisson	508.36699999999996		423.30699999999996	7		0	508.375	specs_ms.pklbin	CCMSLIB00003138582	6474.69	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X284.2205mz416.4537	284.2205	416.4537	5.0590108855387905	532570	532570	M+H	16833548	1	Pinolenic acid	Isolated	NIST	0.0	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-		HCD	Positive	ESI	279.232	lib-00025.mgf	Bronze	3	0.9203610000000001	3.2787300000000004	0.000915527	NIST17	NIST	279.232		415.61199999999997	6	CCCCCC=CCC=CCCC=CCCCC(=O)O	0	279.231	specs_ms.pklbin	CCMSLIB00003328978	1761.74	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Pinolenic acid
X494.3263mz416.5883	494.3263	416.5883	12.210414431132154	1392900	1392900	M+H		1	LysoPAF	Commercial	Sirenas Marine Discovery	0.0			qTof	Positive	LC-ESI	482.361	lib-00008.mgf	Bronze	3	0.735992	2.0878099999999997	0.00100708	GNPS-FAULKNERLEGACY	Sirenas Marine Discovery	482.361		414.154	4		0	482.36	specs_ms.pklbin	CCMSLIB00000081029	5254.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X468.3085mz418.8079	468.3085	418.8079	12.09516631799666	1386177	1386177	M+H	97802534	1	Spectral Match to 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	480.343	lib-00030.mgf	Bronze	3	0.8631559999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from James McKerrow	480.343		417.598	11		0	480.343	specs_ms.pklbin	CCMSLIB00003135782	15595.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X510.3544mz423.1101	510.3544	423.1101	0.42490042362891456	1479527	1479527	M+H	50930239	1	Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	510.355	lib-00024.mgf	Bronze	3	0.8910389999999999	1.9732900000000002	0.00100708	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	510.355		423.535	7		0	510.35400000000004	specs_ms.pklbin	CCMSLIB00003137406	7141.11	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X197.1346mz424.8100	197.1346	424.81	22.95179298791273	173958	173958	M+H-H2O	88266	1	2,6-Di-tert-butyl-4-hydroxymethylphenol	Isolated	NIST	0.0			HCD	Positive	ESI	219.174	lib-00030.mgf	Bronze	3	0.70013	9.12016	0.0019989	NIST14	NIST	219.174		431.217	5		0	219.172	specs_ms.pklbin	CCMSLIB00000289748	1597.49	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X245.2248mz436.7201	245.2248	436.7201	26.62570731924317	173958	173958	M+H-H2O	88266	1	2,6-Di-tert-butyl-4-hydroxymethylphenol	Isolated	NIST	0.0			HCD	Positive	ESI	219.174	lib-00030.mgf	Bronze	3	0.70013	9.12016	0.0019989	NIST14	NIST	219.174		431.217	5		0	219.172	specs_ms.pklbin	CCMSLIB00000289748	1597.49	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X227.1987mz453.6242	227.1987	453.6242	23.800807169715892	173958	173958	M+H-H2O	88266	1	2,6-Di-tert-butyl-4-hydroxymethylphenol	Isolated	NIST	0.0			HCD	Positive	ESI	219.174	lib-00030.mgf	Bronze	3	0.70013	9.12016	0.0019989	NIST14	NIST	219.174		431.217	5		0	219.172	specs_ms.pklbin	CCMSLIB00000289748	1597.49	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X213.1828mz454.0259	213.1828	454.0259	23.582629129297693	173958	173958	M+H-H2O	88266	1	2,6-Di-tert-butyl-4-hydroxymethylphenol	Isolated	NIST	0.0			HCD	Positive	ESI	219.174	lib-00030.mgf	Bronze	3	0.70013	9.12016	0.0019989	NIST14	NIST	219.174		431.217	5		0	219.172	specs_ms.pklbin	CCMSLIB00000289748	1597.49	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X199.1674mz454.8461	199.1674	454.8461	30.96124045270151	173958	173958	M+H-H2O	88266	1	2,6-Di-tert-butyl-4-hydroxymethylphenol	Isolated	NIST	0.0			HCD	Positive	ESI	219.174	lib-00030.mgf	Bronze	3	0.70013	9.12016	0.0019989	NIST14	NIST	219.174		431.217	5		0	219.172	specs_ms.pklbin	CCMSLIB00000289748	1597.49	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X217.1786mz457.9731	217.1786	457.9731	26.83040268743651	173958	173958	M+H-H2O	88266	1	2,6-Di-tert-butyl-4-hydroxymethylphenol	Isolated	NIST	0.0			HCD	Positive	ESI	219.174	lib-00030.mgf	Bronze	3	0.70013	9.12016	0.0019989	NIST14	NIST	219.174		431.217	5		0	219.172	specs_ms.pklbin	CCMSLIB00000289748	1597.49	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X583.3245mz427.0432	583.3245	427.0432	38.57828053568472	1595557	1595557	M+Na	74389687	1	1-O-Hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine	Isolated	NIST	0.0	InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1		Q-TOF	Positive	ESI	546.3530000000001	lib-00025.mgf	Bronze	3	0.893649	0.0	0.0	NIST17	NIST	546.3530000000001		438.061	4	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	0	546.3530000000001	specs_ms.pklbin	CCMSLIB00003225757	1458.65	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X546.3800mz437.7670	546.38	437.767	0.29523719277893506	1595557	1595557	M+Na	74389687	1	1-O-Hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine	Isolated	NIST	0.0	InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1		Q-TOF	Positive	ESI	546.3530000000001	lib-00025.mgf	Bronze	3	0.893649	0.0	0.0	NIST17	NIST	546.3530000000001		438.061	4	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	0	546.3530000000001	specs_ms.pklbin	CCMSLIB00003225757	1458.65	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X163.0776mz428.5607	163.0776	428.5607	2.0286337890314137	1890	1890	M+H-H2O	104201	1	4-(p-Methoxyphenyl)-2-butanone	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.700104	6.8197399999999995	0.00109863	NIST17	NIST	161.096		428.995	4	CC(=O)CCC1=CC=C(C=C1)OC	0	161.095	specs_ms.pklbin	CCMSLIB00003566017	4693.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			4-(p-Methoxyphenyl)-2-butanone
X171.1368mz439.4785	171.1368	439.4785	14.516247341858007	1890	1890	M+H-H2O	104201	1	4-(p-Methoxyphenyl)-2-butanone	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.700104	6.8197399999999995	0.00109863	NIST17	NIST	161.096		428.995	4	CC(=O)CCC1=CC=C(C=C1)OC	0	161.095	specs_ms.pklbin	CCMSLIB00003566017	4693.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X153.1249mz441.4651	153.1249	441.4651	14.80006179784396	1890	1890	M+H-H2O	104201	1	4-(p-Methoxyphenyl)-2-butanone	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.700104	6.8197399999999995	0.00109863	NIST17	NIST	161.096		428.995	4	CC(=O)CCC1=CC=C(C=C1)OC	0	161.095	specs_ms.pklbin	CCMSLIB00003566017	4693.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X189.1472mz449.9004	189.1472	449.9004	34.984361800667436	1890	1890	M+H-H2O	104201	1	4-(p-Methoxyphenyl)-2-butanone	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.700104	6.8197399999999995	0.00109863	NIST17	NIST	161.096		428.995	4	CC(=O)CCC1=CC=C(C=C1)OC	0	161.095	specs_ms.pklbin	CCMSLIB00003566017	4693.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X157.1273mz450.7171	157.1273	450.7171	22.081671315822103	1890	1890	M+H-H2O	104201	1	4-(p-Methoxyphenyl)-2-butanone	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.700104	6.8197399999999995	0.00109863	NIST17	NIST	161.096		428.995	4	CC(=O)CCC1=CC=C(C=C1)OC	0	161.095	specs_ms.pklbin	CCMSLIB00003566017	4693.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X185.1514mz452.7802	185.1514	452.7802	33.82895221847698	1890	1890	M+H-H2O	104201	1	4-(p-Methoxyphenyl)-2-butanone	Isolated	NIST	0.0	InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3		HCD	Positive	ESI	161.096	lib-00025.mgf	Bronze	3	0.700104	6.8197399999999995	0.00109863	NIST17	NIST	161.096		428.995	4	CC(=O)CCC1=CC=C(C=C1)OC	0	161.095	specs_ms.pklbin	CCMSLIB00003566017	4693.53	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X281.2456mz429.5118	281.2456	429.5118	10.416133370881914	529970	529970	M+H		1	Putative Contaminant	Commercial	VVP/LMS	0.0			qTof	Positive	LC-ESI	279.16	lib-00040.mgf	Gold	1	0.9327040000000001	7.21507	0.00201416	CONTAMINANTS	Dorrestein	279.16		439.717	5		0	279.158	specs_ms.pklbin	CCMSLIB00000079858	142454.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X263.2358mz436.5563	263.2358	436.5563	16.234844321089163	529970	529970	M+H		1	Putative Contaminant	Commercial	VVP/LMS	0.0			qTof	Positive	LC-ESI	279.16	lib-00040.mgf	Gold	1	0.9327040000000001	7.21507	0.00201416	CONTAMINANTS	Dorrestein	279.16		439.717	5		0	279.158	specs_ms.pklbin	CCMSLIB00000079858	142454.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X525.3494mz432.9792	525.3494	432.9792	3.8337491832408435	1523840	1523840	M+H	74389687	1	Spectral Match to PAF C-16 from NIST14	Isolated	Data deposited by fevargas	0.0			Q-TOF	Positive	ESI	524.371	lib-00030.mgf	Bronze	3	0.8893270000000001	1.86235	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Kevin Bush	524.371		436.686	5		0	524.37	specs_ms.pklbin	CCMSLIB00003134705	4805.72	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X526.3127mz434.0217	526.3127	434.0217	3.296770143640547	1523840	1523840	M+H	74389687	1	Spectral Match to PAF C-16 from NIST14	Isolated	Data deposited by fevargas	0.0			Q-TOF	Positive	ESI	524.371	lib-00030.mgf	Bronze	3	0.8893270000000001	1.86235	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Kevin Bush	524.371		436.686	5		0	524.37	specs_ms.pklbin	CCMSLIB00003134705	4805.72	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X502.3497mz436.3151	502.3497	436.3151	4.192507042331594	1456418	1456418	M+Na	69747553	1	1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	Isolated	NIST	0.0	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1		HCD	Positive	ESI	504.306	lib-00025.mgf	Bronze	3	0.8086439999999999	2.1785	0.00109863	NIST17	NIST	504.306		432.60699999999997	5	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O	0	504.305	specs_ms.pklbin	CCMSLIB00003269405	5041.89	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X373.2939mz437.1249	373.2939	437.1249	27.101652754398557	1102920	1102920	M+H	1935188	1	Spectral Match to Palmitoylcarnitine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	400.342	lib-00024.mgf	Bronze	3	0.768339	0.0	0.0	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	400.342		435.42199999999997	7		0	400.342	specs_ms.pklbin	CCMSLIB00003135535	5402.02	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.578252		Other
X364.2819mz441.8266	364.2819	441.8266	36.62444147246479	1102920	1102920	M+H	1935188	1	Spectral Match to Palmitoylcarnitine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	400.342	lib-00024.mgf	Bronze	3	0.768339	0.0	0.0	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	400.342		435.42199999999997	7		0	400.342	specs_ms.pklbin	CCMSLIB00003135535	5402.02	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X387.3100mz458.5410	387.31	458.541	26.53905019023855	1102920	1102920	M+H	1935188	1	Spectral Match to Palmitoylcarnitine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	400.342	lib-00024.mgf	Bronze	3	0.768339	0.0	0.0	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	400.342		435.42199999999997	7		0	400.342	specs_ms.pklbin	CCMSLIB00003135535	5402.02	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X484.3288mz440.1708	484.3288	440.1708	2.0366735329944357	1391297	1391297	M+H	69747553	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	482.32	lib-00024.mgf	Bronze	3	0.8415469999999999	12.4014	0.00598145	GNPS-NIST14-MATCHES	Data from Charles Ansong	482.32		439.835	10		0	482.32599999999996	specs_ms.pklbin	CCMSLIB00003140187	250108.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X466.3284mz455.8852	466.3284	455.8852	22.65701195215293	1391297	1391297	M+H	69747553	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	482.32	lib-00024.mgf	Bronze	3	0.8415469999999999	12.4014	0.00598145	GNPS-NIST14-MATCHES	Data from Charles Ansong	482.32		439.835	10		0	482.32599999999996	specs_ms.pklbin	CCMSLIB00003140187	250108.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X461.2647mz480.5956	461.2647	480.5956	45.877578079602245	1391297	1391297	M+H	69747553	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	482.32	lib-00024.mgf	Bronze	3	0.8415469999999999	12.4014	0.00598145	GNPS-NIST14-MATCHES	Data from Charles Ansong	482.32		439.835	10		0	482.32599999999996	specs_ms.pklbin	CCMSLIB00003140187	250108.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X505.3152mz440.1829	505.3152	440.1829	1.0091495677053786	1457013	1457013	M+H	0	1	1-Eicosatrienoyl-sn-glycero-3-phosphoethanolamine	Isolated	NIST	0.0			Q-TOF	Positive	ESI	504.309	lib-00025.mgf	Bronze	3	0.945636	6.95908	0.00350952	NIST17	NIST	504.309		440.26	4		0	504.305	specs_ms.pklbin	CCMSLIB00003173874	1012.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X504.3059mz440.1941	504.3059	440.1941	0.0659728732131624	1457013	1457013	M+H	0	1	1-Eicosatrienoyl-sn-glycero-3-phosphoethanolamine	Isolated	NIST	0.0			Q-TOF	Positive	ESI	504.309	lib-00025.mgf	Bronze	3	0.945636	6.95908	0.00350952	NIST17	NIST	504.309		440.26	4		0	504.305	specs_ms.pklbin	CCMSLIB00003173874	1012.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X359.2787mz442.7488	359.2787	442.7488	37.13568090300758	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.7052740000000002		Other
X342.2511mz442.7858	342.2511	442.7858	39.118115044695124	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X345.2226mz447.8116	345.2226	447.8116	33.40846756018603	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X341.2666mz452.2506	341.2666	452.2506	30.79376822215822	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X343.2069mz458.5519	343.2069	458.5519	24.326698436491572	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X358.3649mz460.9956	358.3649	460.9956	18.925850373761293	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X344.2683mz462.0327	344.2683	462.0327	20.793862656562915	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X352.2664mz467.5008	352.2664	467.5008	12.53678591186754	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X328.2761mz469.0304	328.2761	469.0304	29.027684585064677	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X381.2646mz473.4661	381.2646	473.4661	26.710813255496355	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X351.2401mz473.6628	351.2401	473.6628	7.240688202788495	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X359.2790mz475.1931	359.279	475.1931	5.999475461238278	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	2.041451	In source fragment Rha-C10-C10	Rhamnolipid
X379.2992mz476.0965	379.2992	476.0965	24.279468430960346	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X373.2945mz478.4350	373.2945	478.435	18.05272462123104	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X343.2725mz484.8746	343.2725	484.8746	13.091004682987466	932635	932635	M+H	2258926	1	Spectral Match to 1-Linoleoylglycerol from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	355.284	lib-00024.mgf	Bronze	3	0.7293810000000001	0.0	0.0	GNPS-NIST14-MATCHES	Data from P.Dorrestein	355.284		479.66900000000004	9		0	355.284	specs_ms.pklbin	CCMSLIB00003138475	31304.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X524.3707mz444.1668	524.3707	444.1668	0.34420071179467576	1523548	1523548	M+H	19420576	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by fevargas	0.0			HCD	Positive	ESI	524.37	lib-00030.mgf	Bronze	3	0.9039020000000001	3.8411	0.00201416	GNPS-NIST14-MATCHES	Data from Joshua Wollam	524.37		444.51099999999997	10		0	524.372	specs_ms.pklbin	CCMSLIB00003137839	252145.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X531.3567mz446.6847	531.3567	446.6847	7.3170314048800424	1523548	1523548	M+H	19420576	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by fevargas	0.0			HCD	Positive	ESI	524.37	lib-00030.mgf	Bronze	3	0.9039020000000001	3.8411	0.00201416	GNPS-NIST14-MATCHES	Data from Joshua Wollam	524.37		444.51099999999997	10		0	524.372	specs_ms.pklbin	CCMSLIB00003137839	252145.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.5722129999999999		Other
X1031.6486mz444.3418	1031.6486	444.3418	131.45613827889517	2526024	2526024	2M+H		1	Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by quinnr	0.0			Q-TOF	Positive	ESI	907.579	lib-00024.mgf	Bronze	3	0.9584	2.1520200000000003	0.00195312	GNPS-NIST14-MATCHES	Data from Dorrestein	907.579		400.897	18		0	907.577	specs_ms.pklbin	CCMSLIB00003139928	100613.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.585577		Other
X1026.6932mz444.5088	1026.6932	444.5088	126.84708014329695	2526024	2526024	2M+H		1	Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine from NIST14	Isolated	Data deposited by quinnr	0.0			Q-TOF	Positive	ESI	907.579	lib-00024.mgf	Bronze	3	0.9584	2.1520200000000003	0.00195312	GNPS-NIST14-MATCHES	Data from Dorrestein	907.579		400.897	18		0	907.577	specs_ms.pklbin	CCMSLIB00003139928	100613.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.644927		Other
X549.2999mz445.7883	549.2999	445.7883	7.082664788058272	1618125	1618125	M+H		1	PC(20:0/0:0); [M+H]+ C28H59N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	551.395	lib-00018.mgf	Gold	1	0.8301799999999999	10.9585	0.00604248	PNNL-LIPIDS-POSITIVE	Thomas Metz	551.395		452.55400000000003	4		0	551.389	specs_ms.pklbin	CCMSLIB00003119978	4735.78	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin	1.848214		Other
X279.2278mz451.0046	279.2278	451.0046	10.563817576993658	530016	530016	M+H	84742	1	Spectral Match to Dibutyl phthalate from NIST14	Isolated	Data deposited by marjo	0.0			QqQ	Positive	ESI	279.16	lib-00024.mgf	Bronze	3	0.8087489999999999	7.21507	0.00201416	GNPS-NIST14-MATCHES	Data from Maria Maansson	279.16		440.441	4		0	279.158	specs_ms.pklbin	CCMSLIB00003136712	23236.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X247.2405mz454.2138	247.2405	454.2138	34.76412662630837	530016	530016	M+H	84742	1	Spectral Match to Dibutyl phthalate from NIST14	Isolated	Data deposited by marjo	0.0			QqQ	Positive	ESI	279.16	lib-00024.mgf	Bronze	3	0.8087489999999999	7.21507	0.00201416	GNPS-NIST14-MATCHES	Data from Maria Maansson	279.16		440.441	4		0	279.158	specs_ms.pklbin	CCMSLIB00003136712	23236.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X265.2516mz462.5836	265.2516	462.5836	26.148390491959567	530016	530016	M+H	84742	1	Spectral Match to Dibutyl phthalate from NIST14	Isolated	Data deposited by marjo	0.0			QqQ	Positive	ESI	279.16	lib-00024.mgf	Bronze	3	0.8087489999999999	7.21507	0.00201416	GNPS-NIST14-MATCHES	Data from Maria Maansson	279.16		440.441	4		0	279.158	specs_ms.pklbin	CCMSLIB00003136712	23236.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X316.2657mz454.5240	316.2657	454.524	21.524873511591153	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X323.2521mz455.6488	323.2521	455.6488	26.86476364031514	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X322.2504mz455.7397	322.2504	455.7397	25.931182958939587	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X281.2467mz462.8545	281.2467	462.8545	18.628820530028246	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X280.2516mz464.8732	280.2516	464.8732	19.193222121363597	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X321.2395mz466.2336	321.2395	466.2336	22.05064868002753	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X263.2355mz475.4899	263.2355	475.4899	36.836753959327105	635814	635814	M+H-H2O	1235150	1	Norbolethone	Isolated	NIST	0.0	InChI=1S/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1		HCD	Positive	ESI	299.237	lib-00025.mgf	Bronze	3	0.744081	70.4714	0.021087599999999998	NIST17	NIST	299.237		467.69	5	CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34	0	299.258	specs_ms.pklbin	CCMSLIB00003553046	22076.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X510.3907mz454.9824	510.3907	454.9824	0.5686025413239058	1482456	1482456	M+H	72490825	1	Spectral Match to 1-Octadecyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			QqIT	Positive	ESI	510.389	lib-00024.mgf	Bronze	3	0.835519	5.8596900000000005	0.00299072	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	510.389		455.551	11		0	510.392	specs_ms.pklbin	CCMSLIB00003137486	99651.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X723.3981mz457.9626	723.3981	457.9626	17.52207105253257	2078828	2078828	M+H	4724963	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	730.538	lib-00024.mgf	Bronze	3	0.8238700000000001	31.4141	0.022949200000000003	GNPS-NIST14-MATCHES	Data from James McKerrow	730.538		473.964	7		0	730.561	specs_ms.pklbin	CCMSLIB00003136500	48330.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.630593		Other
X701.4376mz459.0382	701.4376	459.0382	32.70493519027368	2078828	2078828	M+H	4724963	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	730.538	lib-00024.mgf	Bronze	3	0.8238700000000001	31.4141	0.022949200000000003	GNPS-NIST14-MATCHES	Data from James McKerrow	730.538		473.964	7		0	730.561	specs_ms.pklbin	CCMSLIB00003136500	48330.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.871534	Rha-Rha-C12-C10	Rhamnolipid
X722.4749mz469.7142	722.4749	469.7142	9.114514888352499	2078828	2078828	M+H	4724963	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	730.538	lib-00024.mgf	Bronze	3	0.8238700000000001	31.4141	0.022949200000000003	GNPS-NIST14-MATCHES	Data from James McKerrow	730.538		473.964	7		0	730.561	specs_ms.pklbin	CCMSLIB00003136500	48330.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.650709		Other
X766.5268mz470.6473	766.5268	470.6473	36.141309112011946	2078828	2078828	M+H	4724963	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	730.538	lib-00024.mgf	Bronze	3	0.8238700000000001	31.4141	0.022949200000000003	GNPS-NIST14-MATCHES	Data from James McKerrow	730.538		473.964	7		0	730.561	specs_ms.pklbin	CCMSLIB00003136500	48330.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X710.5098mz496.6647	710.5098	496.6647	30.272934706268536	2078828	2078828	M+H	4724963	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	730.538	lib-00024.mgf	Bronze	3	0.8238700000000001	31.4141	0.022949200000000003	GNPS-NIST14-MATCHES	Data from James McKerrow	730.538		473.964	7		0	730.561	specs_ms.pklbin	CCMSLIB00003136500	48330.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X496.3391mz460.2200	496.3391	460.22	14.513411983748021	1482662	1482662	M+H	74430890	1	1-O-Octadecyl-sn-glyceryl-3-phosphorylcholine	Isolated	NIST	0.0	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1		HCD	Positive	ESI	510.392	lib-00025.mgf	Bronze	3	0.829426	1.6144	0.000823975	NIST17	NIST	510.392		456.593	4	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	0	510.39099999999996	specs_ms.pklbin	CCMSLIB00003501011	2344.51	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X482.4016mz471.9937	482.4016	471.9937	31.947520289531084	1482662	1482662	M+H	74430890	1	1-O-Octadecyl-sn-glyceryl-3-phosphorylcholine	Isolated	NIST	0.0	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1		HCD	Positive	ESI	510.392	lib-00025.mgf	Bronze	3	0.829426	1.6144	0.000823975	NIST17	NIST	510.392		456.593	4	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	0	510.39099999999996	specs_ms.pklbin	CCMSLIB00003501011	2344.51	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X510.3572mz482.0846	510.3572	482.0846	25.491623753696043	1482662	1482662	M+H	74430890	1	1-O-Octadecyl-sn-glyceryl-3-phosphorylcholine	Isolated	NIST	0.0	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1		HCD	Positive	ESI	510.392	lib-00025.mgf	Bronze	3	0.829426	1.6144	0.000823975	NIST17	NIST	510.392		456.593	4	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	0	510.39099999999996	specs_ms.pklbin	CCMSLIB00003501011	2344.51	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X468.4406mz501.6646	468.4406	501.6646	61.5740942971961	1482662	1482662	M+H	74430890	1	1-O-Octadecyl-sn-glyceryl-3-phosphorylcholine	Isolated	NIST	0.0	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1		HCD	Positive	ESI	510.392	lib-00025.mgf	Bronze	3	0.829426	1.6144	0.000823975	NIST17	NIST	510.392		456.593	4	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	0	510.39099999999996	specs_ms.pklbin	CCMSLIB00003501011	2344.51	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X619.4876mz460.5452	619.4876	460.5452	23.213738919010822	1763411	1763411	M+H	325171593	1	Spectral Match to 1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	608.4630000000001	lib-00030.mgf	Bronze	3	0.892266	0.0	0.0	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz	608.4630000000001		480.974	4		0	608.4630000000001	specs_ms.pklbin	CCMSLIB00003139207	1789.09	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X650.4433mz476.1843	650.4433	476.1843	42.25265452229002	1763411	1763411	M+H	325171593	1	Spectral Match to 1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			HCD	Positive	ESI	608.4630000000001	lib-00030.mgf	Bronze	3	0.892266	0.0	0.0	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz	608.4630000000001		480.974	4		0	608.4630000000001	specs_ms.pklbin	CCMSLIB00003139207	1789.09	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X808.5709mz468.5553	808.5709	468.5553	22.04485522066308	2435673	2435673	M+H	17688298	1	Spectral Match to 1,2-Diarachidonoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	830.564	lib-00030.mgf	Bronze	3	0.7309760000000001	15.6526	0.0130005	GNPS-NIST14-MATCHES	Data from McKerrow	830.564		470.065	7		0	830.551	specs_ms.pklbin	CCMSLIB00003139657	25410.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X809.5754mz469.8810	809.5754	469.881	20.989406517574544	2435673	2435673	M+H	17688298	1	Spectral Match to 1,2-Diarachidonoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	830.564	lib-00030.mgf	Bronze	3	0.7309760000000001	15.6526	0.0130005	GNPS-NIST14-MATCHES	Data from McKerrow	830.564		470.065	7		0	830.551	specs_ms.pklbin	CCMSLIB00003139657	25410.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X541.3767mz472.3333	541.3767	472.3333	19.78809793234299	1619021	1619021	M+H	108341806	1	Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	552.401	lib-00030.mgf	Bronze	3	0.879813	1.76785	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	552.401		488.76599999999996	10		0	552.4019999999999	specs_ms.pklbin	CCMSLIB00003139428	69546.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X536.3722mz486.8605	536.3722	486.8605	16.141665331990925	1619021	1619021	M+H	108341806	1	Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	552.401	lib-00030.mgf	Bronze	3	0.879813	1.76785	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	552.401		488.76599999999996	10		0	552.4019999999999	specs_ms.pklbin	CCMSLIB00003139428	69546.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X555.3498mz488.2261	555.3498	488.2261	2.9978181148962357	1619021	1619021	M+H	108341806	1	Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	552.401	lib-00030.mgf	Bronze	3	0.879813	1.76785	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	552.401		488.76599999999996	10		0	552.4019999999999	specs_ms.pklbin	CCMSLIB00003139428	69546.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin	1.845934	Rhamnolipid	Rhamnolipid
X552.4019mz489.1843	552.4019	489.1843	0.41830096820356205	1619021	1619021	M+H	108341806	1	Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	552.401	lib-00030.mgf	Bronze	3	0.879813	1.76785	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	552.401		488.76599999999996	10		0	552.4019999999999	specs_ms.pklbin	CCMSLIB00003139428	69546.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X524.3707mz507.2161	524.3707	507.2161	33.55747171793482	1619021	1619021	M+H	108341806	1	Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by mjmeehan	0.0			HCD	Positive	ESI	552.401	lib-00030.mgf	Bronze	3	0.879813	1.76785	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Gabriel Haddad	552.401		488.76599999999996	10		0	552.4019999999999	specs_ms.pklbin	CCMSLIB00003139428	69546.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X810.5897mz484.8226	810.5897	484.8226	14.45232479741573	2340172	2340172	M+H		1	SM(d17:1/24:1); [M+H]+ C46H92N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	798.6610000000001	lib-00030.mgf	Gold	1	0.800162	32.5557	0.026001	PNNL-LIPIDS-POSITIVE	Thomas Metz	798.6610000000001		492.98199999999997	6		0	798.635	specs_ms.pklbin	CCMSLIB00003091646	39797.7	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X455.3629mz488.2491	455.3629	488.2491	54.73908149412082	1250543	1250543	M+H	22002875	1	Spectral Match to 1-Oleoyl-L-.alpha.-lysophosphatidic acid from NIST14	Isolated	Data deposited by negarg	0.0			Q-TOF	Positive	ESI	437.26599999999996	lib-00024.mgf	Bronze	3	0.787343	0.0	0.0	GNPS-NIST14-MATCHES	Data from Pieter C Dorrestein	437.26599999999996		436.588	9		0	437.26599999999996	specs_ms.pklbin	CCMSLIB00003139048	29871.3	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X782.5655mz489.3562	782.5655	489.3562	15.564964975546815	2290846	2290846	M+H	27098244	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	786.597	lib-00024.mgf	Bronze	3	0.9006290000000001	3.8021	0.00299072	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	786.597		504.39	5		0	786.6	specs_ms.pklbin	CCMSLIB00003135444	75905.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X788.5515mz505.4755	788.5515	505.4755	2.2357058169625668	2290846	2290846	M+H	27098244	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	786.597	lib-00024.mgf	Bronze	3	0.9006290000000001	3.8021	0.00299072	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	786.597		504.39	5		0	786.6	specs_ms.pklbin	CCMSLIB00003135444	75905.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X387.3099mz489.4053	387.3099	489.4053	31.571038970867008	957289	957289	M+H		1	Octocrylene	Cosmetic _raw meterial	Amina	361.204			Q-TOF	Positive	ESI	362.212	lib-00010.mgf	Silver	2	0.825414	2.78036	0.00100708	GNPS-LIBRARY	Dorrestein	362.212		508.55800000000005	4	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N	0	362.211	specs_ms.pklbin	CCMSLIB00000077208	1316.75	UPDATE-SINGLE-ANNOTATED-SILVER	 	specs_ms.pklbin			Other
X401.2802mz499.2969	401.2802	499.2969	40.15086829011298	957289	957289	M+H		1	Octocrylene	Cosmetic _raw meterial	Amina	361.204			Q-TOF	Positive	ESI	362.212	lib-00010.mgf	Silver	2	0.825414	2.78036	0.00100708	GNPS-LIBRARY	Dorrestein	362.212		508.55800000000005	4	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N	0	362.211	specs_ms.pklbin	CCMSLIB00000077208	1316.75	UPDATE-SINGLE-ANNOTATED-SILVER	 	specs_ms.pklbin			Other
X376.3191mz516.6036	376.3191	516.6036	16.24013392093796	957289	957289	M+H		1	Octocrylene	Cosmetic _raw meterial	Amina	361.204			Q-TOF	Positive	ESI	362.212	lib-00010.mgf	Silver	2	0.825414	2.78036	0.00100708	GNPS-LIBRARY	Dorrestein	362.212		508.55800000000005	4	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N	0	362.211	specs_ms.pklbin	CCMSLIB00000077208	1316.75	UPDATE-SINGLE-ANNOTATED-SILVER	 	specs_ms.pklbin			Other
X358.2938mz520.3963	358.2938	520.3963	12.46986921062121	957289	957289	M+H		1	Octocrylene	Cosmetic _raw meterial	Amina	361.204			Q-TOF	Positive	ESI	362.212	lib-00010.mgf	Silver	2	0.825414	2.78036	0.00100708	GNPS-LIBRARY	Dorrestein	362.212		508.55800000000005	4	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N	0	362.211	specs_ms.pklbin	CCMSLIB00000077208	1316.75	UPDATE-SINGLE-ANNOTATED-SILVER	 	specs_ms.pklbin			Other
X372.2933mz525.8579	372.2933	525.8579	20.022965557079633	957289	957289	M+H		1	Octocrylene	Cosmetic _raw meterial	Amina	361.204			Q-TOF	Positive	ESI	362.212	lib-00010.mgf	Silver	2	0.825414	2.78036	0.00100708	GNPS-LIBRARY	Dorrestein	362.212		508.55800000000005	4	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N	0	362.211	specs_ms.pklbin	CCMSLIB00000077208	1316.75	UPDATE-SINGLE-ANNOTATED-SILVER	 	specs_ms.pklbin			Other
X197.1519mz491.3949	197.1519	491.3949	21.31030228832996	37640	37640	[M+H]	830-09-1	1	Massbank:PR040237 4-Methoxycinnamic acid|3-(4-methoxyphenyl)prop-2-enoic acid	Isolated	Massbank	0.0	1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+		LC-ESI-QTOF	Positive	ESI	179.1	lib-00030.mgf	Bronze	3	0.840734	167.497	0.0299988	MASSBANK	Putative Massbank Match	179.1		502.72	6	COc(c1)ccc(C=CC(O)=O)c1	0	179.07	specs_ms.pklbin	CCMSLIB00000222825	2029.92	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X219.2091mz501.0325	219.2091	501.0325	40.14458318453438	37640	37640	[M+H]	830-09-1	1	Massbank:PR040237 4-Methoxycinnamic acid|3-(4-methoxyphenyl)prop-2-enoic acid	Isolated	Massbank	0.0	1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+		LC-ESI-QTOF	Positive	ESI	179.1	lib-00030.mgf	Bronze	3	0.840734	167.497	0.0299988	MASSBANK	Putative Massbank Match	179.1		502.72	6	COc(c1)ccc(C=CC(O)=O)c1	0	179.07	specs_ms.pklbin	CCMSLIB00000222825	2029.92	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X329.2526mz491.8979	329.2526	491.8979	10.089146404428844	788493	788493	M+H-H2O	36455740	1	16.beta.-Hydroxyfurazabol	Isolated	NIST	0.0	InChI=1S/C20H30N2O3/c1-18-10-16-15(21-25-22-16)8-11(18)4-5-12-13(18)6-7-19(2)14(12)9-17(23)20(19,3)24/h11-14,17,23-24H,4-10H2,1-3H3/t11-,12+,13-,14-,17-,18-,19-,20-/m0/s1		HCD	Positive	ESI	329.222	lib-00025.mgf	Bronze	3	0.7677609999999999	74.7129	0.0245972	NIST17	NIST	329.222		501.98699999999997	6	CC12CCC3C(C1CC(C2(C)O)O)CCC4C3(CC5=NON=C5C4)C	0	329.24699999999996	specs_ms.pklbin	CCMSLIB00003495893	30038.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X331.2277mz496.6073	331.2277	496.6073	5.741428792556755	788493	788493	M+H-H2O	36455740	1	16.beta.-Hydroxyfurazabol	Isolated	NIST	0.0	InChI=1S/C20H30N2O3/c1-18-10-16-15(21-25-22-16)8-11(18)4-5-12-13(18)6-7-19(2)14(12)9-17(23)20(19,3)24/h11-14,17,23-24H,4-10H2,1-3H3/t11-,12+,13-,14-,17-,18-,19-,20-/m0/s1		HCD	Positive	ESI	329.222	lib-00025.mgf	Bronze	3	0.7677609999999999	74.7129	0.0245972	NIST17	NIST	329.222		501.98699999999997	6	CC12CCC3C(C1CC(C2(C)O)O)CCC4C3(CC5=NON=C5C4)C	0	329.24699999999996	specs_ms.pklbin	CCMSLIB00003495893	30038.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			16.beta.-Hydroxyfurazabol
X331.2805mz503.4402	331.2805	503.4402	2.5197643719205702	788493	788493	M+H-H2O	36455740	1	16.beta.-Hydroxyfurazabol	Isolated	NIST	0.0	InChI=1S/C20H30N2O3/c1-18-10-16-15(21-25-22-16)8-11(18)4-5-12-13(18)6-7-19(2)14(12)9-17(23)20(19,3)24/h11-14,17,23-24H,4-10H2,1-3H3/t11-,12+,13-,14-,17-,18-,19-,20-/m0/s1		HCD	Positive	ESI	329.222	lib-00025.mgf	Bronze	3	0.7677609999999999	74.7129	0.0245972	NIST17	NIST	329.222		501.98699999999997	6	CC12CCC3C(C1CC(C2(C)O)O)CCC4C3(CC5=NON=C5C4)C	0	329.24699999999996	specs_ms.pklbin	CCMSLIB00003495893	30038.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			16.beta.-Hydroxyfurazabol
X327.2265mz539.5718	327.2265	539.5718	37.63773653250161	788493	788493	M+H-H2O	36455740	1	16.beta.-Hydroxyfurazabol	Isolated	NIST	0.0	InChI=1S/C20H30N2O3/c1-18-10-16-15(21-25-22-16)8-11(18)4-5-12-13(18)6-7-19(2)14(12)9-17(23)20(19,3)24/h11-14,17,23-24H,4-10H2,1-3H3/t11-,12+,13-,14-,17-,18-,19-,20-/m0/s1		HCD	Positive	ESI	329.222	lib-00025.mgf	Bronze	3	0.7677609999999999	74.7129	0.0245972	NIST17	NIST	329.222		501.98699999999997	6	CC12CCC3C(C1CC(C2(C)O)O)CCC4C3(CC5=NON=C5C4)C	0	329.24699999999996	specs_ms.pklbin	CCMSLIB00003495893	30038.8	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X309.2415mz493.0116	309.2415	493.0116	16.19185178446249	677105	677105	M+H	1424006	1	Mesterolone	Isolated	NIST	0.0			HCD	Positive	ESI	305.247	lib-00030.mgf	Bronze	3	0.761266	0.0	0.0	NIST14	NIST	305.247		508.70300000000003	5		0	305.247	specs_ms.pklbin	CCMSLIB00000268474	18902.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X304.2596mz506.9358	304.2596	506.9358	2.02434053459399	677105	677105	M+H	1424006	1	Mesterolone	Isolated	NIST	0.0			HCD	Positive	ESI	305.247	lib-00030.mgf	Bronze	3	0.761266	0.0	0.0	NIST14	NIST	305.247		508.70300000000003	5		0	305.247	specs_ms.pklbin	CCMSLIB00000268474	18902.5	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Mesterolone
X229.2199mz498.9908	229.2199	498.9908	36.76378542329396	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X237.2196mz500.2779	237.2196	500.2779	28.932368896618193	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X255.2305mz500.7041	255.2305	500.7041	14.617609115720667	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X239.2351mz503.3900	239.2351	503.39	25.82981106415611	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X263.2360mz508.1518	263.236	508.1518	4.782200104554377	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			10E,12Z-octadecadienoic acid
X245.2231mz508.9238	245.2231	508.9238	18.454871910961636	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X281.2468mz509.5456	281.2468	509.5456	18.325778308164686	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X265.2507mz511.8391	265.2507	511.8391	2.292115551188438	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			10E,12Z-octadecadienoic acid
X275.2571mz535.7301	275.2571	535.7301	25.771010442355575	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X228.1955mz536.1689	228.1955	536.1689	42.044824892726126	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X250.1761mz537.1027	250.1761	537.1027	27.472043398699043	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X236.1611mz537.2071	236.1611	537.2071	36.36327466579435	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X266.1776mz537.2940	266.1776	537.294	24.53684430321064	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X265.2517mz541.1844	265.2517	541.1844	28.322148863566138	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X247.2344mz542.8609	247.2344	542.8609	33.93674336718247	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X287.3065mz544.2265	287.3065	544.2265	39.478619359091084	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X269.2464mz551.7988	269.2464	551.7988	39.32665212549886	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X267.2669mz576.4320	267.2669	576.432	63.625750274633354	403757	403757	M+H-H2O	2420566	1	10E,12Z-octadecadienoic acid	Isolated	NIST	0.0	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+		HCD	Positive	ESI	263.237	lib-00025.mgf	Bronze	3	0.7592869999999999	3.47796	0.000915527	NIST17	NIST	263.237		512.934	5	CCCCCC=CC=CCCCCCCCCC(=O)O	0	263.236	specs_ms.pklbin	CCMSLIB00003328904	2696.55	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X704.5759mz499.5599	704.5759	499.5599	30.784272478328898	1999346	1999346	M+H		1	PC(O-16:0/O-16:0); [M+H]+ C40H85N1O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	705.6039999999999	lib-00030.mgf	Gold	1	0.767234	22.6632	0.0159912	PNNL-LIPIDS-POSITIVE	Thomas Metz	705.6039999999999		530.327	5		0	705.5880000000001	specs_ms.pklbin	CCMSLIB00003115265	101202.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X709.5580mz508.3269	709.558	508.3269	22.3525952857828	1999346	1999346	M+H		1	PC(O-16:0/O-16:0); [M+H]+ C40H85N1O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	705.6039999999999	lib-00030.mgf	Gold	1	0.767234	22.6632	0.0159912	PNNL-LIPIDS-POSITIVE	Thomas Metz	705.6039999999999		530.327	5		0	705.5880000000001	specs_ms.pklbin	CCMSLIB00003115265	101202.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X654.3318mz519.5317	654.3318	519.5317	52.39634524401476	1999346	1999346	M+H		1	PC(O-16:0/O-16:0); [M+H]+ C40H85N1O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	705.6039999999999	lib-00030.mgf	Gold	1	0.767234	22.6632	0.0159912	PNNL-LIPIDS-POSITIVE	Thomas Metz	705.6039999999999		530.327	5		0	705.5880000000001	specs_ms.pklbin	CCMSLIB00003115265	101202.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X727.4913mz502.1155	727.4913	502.1155	21.082154082066676	2147708	2147708	M+H		1	PE(18:0/18:1); [M+H]+ C41H81N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	745.562	lib-00018.mgf	Gold	1	0.7140810000000001	32.1728	0.0239868	PNNL-LIPIDS-POSITIVE	Thomas Metz	745.562		512.974	4		0	745.538	specs_ms.pklbin	CCMSLIB00003092269	2414.82	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X729.4631mz509.3570	729.4631	509.357	16.500220307923126	2147708	2147708	M+H		1	PE(18:0/18:1); [M+H]+ C41H81N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	745.562	lib-00018.mgf	Gold	1	0.7140810000000001	32.1728	0.0239868	PNNL-LIPIDS-POSITIVE	Thomas Metz	745.562		512.974	4		0	745.538	specs_ms.pklbin	CCMSLIB00003092269	2414.82	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin	1.7886950000000001		Other
X427.2982mz507.6215	427.2982	507.6215	37.09835428277109	1156499	1156499	M-H2O+H		1	NCGC00180497-02!	isolated	lfnothias	428.329	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24?,25+,26+,27+,28-/m0/s1		Maxis II HD Q-TOF Bruker	positive	LC-ESI	411.325	lib-00000.mgf	Gold	1	0.791179	2.44838	0.00100708	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	411.325		541.105	5	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]45OO[C@@]23C=C5	0	411.324	specs_ms.pklbin	CCMSLIB00000848042	3332.21	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X409.3082mz529.9262	409.3082	529.9262	11.359271617493812	1156499	1156499	M-H2O+H		1	NCGC00180497-02!	isolated	lfnothias	428.329	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24?,25+,26+,27+,28-/m0/s1		Maxis II HD Q-TOF Bruker	positive	LC-ESI	411.325	lib-00000.mgf	Gold	1	0.791179	2.44838	0.00100708	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	411.325		541.105	5	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]45OO[C@@]23C=C5	0	411.324	specs_ms.pklbin	CCMSLIB00000848042	3332.21	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X406.3304mz546.1518	406.3304	546.1518	7.100437972407021	1156499	1156499	M-H2O+H		1	NCGC00180497-02!	isolated	lfnothias	428.329	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24?,25+,26+,27+,28-/m0/s1		Maxis II HD Q-TOF Bruker	positive	LC-ESI	411.325	lib-00000.mgf	Gold	1	0.791179	2.44838	0.00100708	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	411.325		541.105	5	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]45OO[C@@]23C=C5	0	411.324	specs_ms.pklbin	CCMSLIB00000848042	3332.21	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			NCGC00180497-02!
X402.3406mz550.4802	402.3406	550.4802	12.98513836660969	1156499	1156499	M-H2O+H		1	NCGC00180497-02!	isolated	lfnothias	428.329	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24?,25+,26+,27+,28-/m0/s1		Maxis II HD Q-TOF Bruker	positive	LC-ESI	411.325	lib-00000.mgf	Gold	1	0.791179	2.44838	0.00100708	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	411.325		541.105	5	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC3[C@@]4(C)CC[C@H](O)C[C@@]45OO[C@@]23C=C5	0	411.324	specs_ms.pklbin	CCMSLIB00000848042	3332.21	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X339.2843mz510.4933	339.2843	510.4933	8.472157185746692	838945	838945	M+NH4	108437-64-5	1	Eicosanoids_12-oxoETE_C20H30O3	commercial	lfnothias	318.22	InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+		Maxis II HD Q-TOF Bruker	positive	LC-ESI	336.25300000000004	lib-00030.mgf	Gold	1	0.9753649999999999	0.0	0.0	GNPS-COLLECTIONS-MISC	Dorrestein/Wu	336.25300000000004		502.582	11		0	336.25300000000004	specs_ms.pklbin	CCMSLIB00001058280	253139.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Eicosanoids_12-oxoETE_C20H30O3
X858.5827mz512.4706	858.5827	512.4706	21.26505290494246	2454018	2454018	M+H		1	PC(20:0/20:4); [M+H]+ C48H89N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	837.625	lib-00030.mgf	Gold	1	0.753107	25.0662	0.020996099999999997	PNNL-LIPIDS-POSITIVE	Thomas Metz	837.625		516.073	6		0	837.6039999999999	specs_ms.pklbin	CCMSLIB00003134385	90826.1	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X836.6017mz513.7370	836.6017	513.737	2.5503017252866287	2454018	2454018	M+H		1	PC(20:0/20:4); [M+H]+ C48H89N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	837.625	lib-00030.mgf	Gold	1	0.753107	25.0662	0.020996099999999997	PNNL-LIPIDS-POSITIVE	Thomas Metz	837.625		516.073	6		0	837.6039999999999	specs_ms.pklbin	CCMSLIB00003134385	90826.1	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X305.2466mz512.8849	305.2466	512.8849	4.0459000197731205	676754	676754	M+H-H2O	195061940	1	5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid	Isolated	NIST	0.0			HCD	Positive	ESI	305.247	lib-00030.mgf	Bronze	3	0.719234	0.0	0.0	NIST14	NIST	305.247		508.839	6		0	305.247	specs_ms.pklbin	CCMSLIB00000245963	15986.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X313.2378mz521.6245	313.2378	521.6245	15.077197846085326	676754	676754	M+H-H2O	195061940	1	5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid	Isolated	NIST	0.0			HCD	Positive	ESI	305.247	lib-00030.mgf	Bronze	3	0.719234	0.0	0.0	NIST14	NIST	305.247		508.839	6		0	305.247	specs_ms.pklbin	CCMSLIB00000245963	15986.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X301.2102mz535.2467	301.2102	535.2467	26.714460008205332	676754	676754	M+H-H2O	195061940	1	5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid	Isolated	NIST	0.0			HCD	Positive	ESI	305.247	lib-00030.mgf	Bronze	3	0.719234	0.0	0.0	NIST14	NIST	305.247		508.839	6		0	305.247	specs_ms.pklbin	CCMSLIB00000245963	15986.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X305.2442mz542.4268	305.2442	542.4268	33.587800116709005	676754	676754	M+H-H2O	195061940	1	5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid	Isolated	NIST	0.0			HCD	Positive	ESI	305.247	lib-00030.mgf	Bronze	3	0.719234	0.0	0.0	NIST14	NIST	305.247		508.839	6		0	305.247	specs_ms.pklbin	CCMSLIB00000245963	15986.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X757.5518mz516.5093	757.5518	516.5093	3.1843966665602093	2202042	2202042	M+H	59491622	1	Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by daniel	0.0			HCD	Positive	ESI	760.584	lib-00024.mgf	Bronze	3	0.972461	1.3642100000000001	0.0010375999999999999	GNPS-NIST14-MATCHES	Data from James McKerrow	760.584		517.482	4		0	760.585	specs_ms.pklbin	CCMSLIB00003138658	2379.81	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X199.1672mz519.6946	199.1672	519.6946	23.46143758596221	23635	23635	M+H	180001347	1	N-(3-(Aminomethyl)benzyl)acetamidine	Isolated	NIST	0.0	InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)		HCD	Positive	ESI	178.13400000000001	lib-00025.mgf	Bronze	3	0.7354149999999999	83.6033	0.014892600000000002	NIST17	NIST	178.13400000000001		530.089	4	CC(=NCC1=CC(=CC=C1)CN)N	0	178.11900000000003	specs_ms.pklbin	CCMSLIB00003502514	1518.01	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X221.1738mz537.3325	221.1738	537.3325	43.6450761975506	23635	23635	M+H	180001347	1	N-(3-(Aminomethyl)benzyl)acetamidine	Isolated	NIST	0.0	InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)		HCD	Positive	ESI	178.13400000000001	lib-00025.mgf	Bronze	3	0.7354149999999999	83.6033	0.014892600000000002	NIST17	NIST	178.13400000000001		530.089	4	CC(=NCC1=CC(=CC=C1)CN)N	0	178.11900000000003	specs_ms.pklbin	CCMSLIB00003502514	1518.01	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X211.0624mz544.8079	211.0624	544.8079	36.06834545373544	23635	23635	M+H	180001347	1	N-(3-(Aminomethyl)benzyl)acetamidine	Isolated	NIST	0.0	InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)		HCD	Positive	ESI	178.13400000000001	lib-00025.mgf	Bronze	3	0.7354149999999999	83.6033	0.014892600000000002	NIST17	NIST	178.13400000000001		530.089	4	CC(=NCC1=CC(=CC=C1)CN)N	0	178.11900000000003	specs_ms.pklbin	CCMSLIB00003502514	1518.01	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X774.5739mz521.8947	774.5739	521.8947	2.1941641005174453	2252137	2252137	M+H		1	PC(17:0/18:1); [M+H]+ C43H85N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	773.5930000000001	lib-00030.mgf	Gold	1	0.92451	36.1354	0.0279541	PNNL-LIPIDS-POSITIVE	Thomas Metz	773.5930000000001		519.932	5		0	773.6210000000001	specs_ms.pklbin	CCMSLIB00003110683	7143.5	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X356.2912mz524.7070	356.2912	524.707	17.124739485317754	941877	941877	M+H	111035	1	Spectral Match to Monoolein from NIST14	Isolated	Data deposited by amelnik	0.0			HCD	Positive	ESI	357.3	lib-00030.mgf	Bronze	3	0.849881	2.73317	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein	357.3		507.61199999999997	9		0	357.29900000000004	specs_ms.pklbin	CCMSLIB00003138956	20250.1	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X837.6457mz529.3761	837.6457	529.3761	9.367254565773198	2429828	2429828	M+H		1	SM(d18:1/25:0); [M+H]+ C48H98N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	828.7080000000001	lib-00018.mgf	Gold	1	0.76718	24.1575	0.0200195	PNNL-LIPIDS-POSITIVE	Thomas Metz	828.7080000000001		526.572	4		0	828.688	specs_ms.pklbin	CCMSLIB00003098581	13720.3	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X719.5429mz530.6573	719.5429	530.6573	9.86670085185523	2043071	2043071	M+H		1	PC(15:0/16:0); [M+H]+ C39H79N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	719.547	lib-00030.mgf	Gold	1	0.895561	29.1796	0.020996099999999997	PNNL-LIPIDS-POSITIVE	Thomas Metz	719.547		540.524	7		0	719.568	specs_ms.pklbin	CCMSLIB00003090767	41749.4	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X721.5766mz546.1382	721.5766	546.1382	5.969800482428172	2043071	2043071	M+H		1	PC(15:0/16:0); [M+H]+ C39H79N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	719.547	lib-00030.mgf	Gold	1	0.895561	29.1796	0.020996099999999997	PNNL-LIPIDS-POSITIVE	Thomas Metz	719.547		540.524	7		0	719.568	specs_ms.pklbin	CCMSLIB00003090767	41749.4	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X560.3719mz533.2273	560.3719	533.2273	11.24751701043396	1662001	1662001	2M+H	506172	1	cis-Vaccenic acid	Isolated	NIST	0.0	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-		HCD	Positive	ESI	565.519	lib-00025.mgf	Bronze	3	0.70835	0.107928	6.10352e-05	NIST17	NIST	565.519		543.2280000000001	8	CCCCCCC=CCCCCCCCCCC(=O)O	0	565.519	specs_ms.pklbin	CCMSLIB00003722183	71999.1	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X539.4024mz533.4624	539.4024	533.4624	16.27904760482013	1581187	1581187	M+H	1246303-17-2	1	18:1(2S-OH) Ceramide	commercial	lfnothias	539.528			Maxis II HD Q-TOF Bruker	positive	LC-ESI	540.535	lib-00030.mgf	Gold	1	0.739977	1.80666	0.0009765619999999999	GNPS-COLLECTIONS-MISC	Dorrestein/Wu	540.535		549.702	4		0	540.534	specs_ms.pklbin	CCMSLIB00001058191	955.6360000000001	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X546.3759mz534.5880	546.3759	534.588	16.20336720592363	1581187	1581187	M+H	1246303-17-2	1	18:1(2S-OH) Ceramide	commercial	lfnothias	539.528			Maxis II HD Q-TOF Bruker	positive	LC-ESI	540.535	lib-00030.mgf	Gold	1	0.739977	1.80666	0.0009765619999999999	GNPS-COLLECTIONS-MISC	Dorrestein/Wu	540.535		549.702	4		0	540.534	specs_ms.pklbin	CCMSLIB00001058191	955.6360000000001	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X540.4976mz552.1518	540.4976	552.1518	2.4500854678969683	1581187	1581187	M+H	1246303-17-2	1	18:1(2S-OH) Ceramide	commercial	lfnothias	539.528			Maxis II HD Q-TOF Bruker	positive	LC-ESI	540.535	lib-00030.mgf	Gold	1	0.739977	1.80666	0.0009765619999999999	GNPS-COLLECTIONS-MISC	Dorrestein/Wu	540.535		549.702	4		0	540.534	specs_ms.pklbin	CCMSLIB00001058191	955.6360000000001	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			18:1(2S-OH) Ceramide
X529.8802mz579.3687	529.8802	579.3687	31.522021698012963	1581187	1581187	M+H	1246303-17-2	1	18:1(2S-OH) Ceramide	commercial	lfnothias	539.528			Maxis II HD Q-TOF Bruker	positive	LC-ESI	540.535	lib-00030.mgf	Gold	1	0.739977	1.80666	0.0009765619999999999	GNPS-COLLECTIONS-MISC	Dorrestein/Wu	540.535		549.702	4		0	540.534	specs_ms.pklbin	CCMSLIB00001058191	955.6360000000001	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X552.5043mz583.9558	552.5043	583.9558	36.2848033883332	1581187	1581187	M+H	1246303-17-2	1	18:1(2S-OH) Ceramide	commercial	lfnothias	539.528			Maxis II HD Q-TOF Bruker	positive	LC-ESI	540.535	lib-00030.mgf	Gold	1	0.739977	1.80666	0.0009765619999999999	GNPS-COLLECTIONS-MISC	Dorrestein/Wu	540.535		549.702	4		0	540.534	specs_ms.pklbin	CCMSLIB00001058191	955.6360000000001	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X771.6322mz534.5933	771.6322	534.5933	6.89545103165846	2252173	2252173	M+H		1	PC(O-18:0/18:1); [M+H]+ C44H89N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	773.63	lib-00030.mgf	Gold	1	0.869555	7.731660000000001	0.00598145	PNNL-LIPIDS-POSITIVE	Thomas Metz	773.63		541.193	5		0	773.6239999999999	specs_ms.pklbin	CCMSLIB00003113775	36602.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X362.3004mz536.5075	362.3004	536.5075	22.9351317329986	977154	977154	M+H-2H2O	561637	1	19-Hydroxycholesterol	Isolated	NIST	0.0	InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1		HCD	Positive	ESI	367.336	lib-00025.mgf	Bronze	3	0.713619	0.249234	9.15527e-05	NIST17	NIST	367.336		558.883	7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C	0	367.336	specs_ms.pklbin	CCMSLIB00003585603	2630.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X365.2817mz539.2402	365.2817	539.2402	19.749930134813216	977154	977154	M+H-2H2O	561637	1	19-Hydroxycholesterol	Isolated	NIST	0.0	InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1		HCD	Positive	ESI	367.336	lib-00025.mgf	Bronze	3	0.713619	0.249234	9.15527e-05	NIST17	NIST	367.336		558.883	7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C	0	367.336	specs_ms.pklbin	CCMSLIB00003585603	2630.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X359.3147mz549.4270	359.3147	549.427	12.399886680530603	977154	977154	M+H-2H2O	561637	1	19-Hydroxycholesterol	Isolated	NIST	0.0	InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1		HCD	Positive	ESI	367.336	lib-00025.mgf	Bronze	3	0.713619	0.249234	9.15527e-05	NIST17	NIST	367.336		558.883	7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C	0	367.336	specs_ms.pklbin	CCMSLIB00003585603	2630.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X367.3356mz559.9415	367.3356	559.9415	1.0585000755786271	977154	977154	M+H-2H2O	561637	1	19-Hydroxycholesterol	Isolated	NIST	0.0	InChI=1S/C27H46O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1		HCD	Positive	ESI	367.336	lib-00025.mgf	Bronze	3	0.713619	0.249234	9.15527e-05	NIST17	NIST	367.336		558.883	7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CO)C	0	367.336	specs_ms.pklbin	CCMSLIB00003585603	2630.98	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			19-Hydroxycholesterol
X795.6179mz536.7230	795.6179	536.723	6.877978061174717	2330505	2330505	M+H		1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	793.5989999999999	lib-00030.mgf	Gold	1	0.793725	13.8437	0.0109863	PNNL-LIPIDS-POSITIVE	Thomas Metz	793.5989999999999		543.298	4		0	793.5880000000001	specs_ms.pklbin	CCMSLIB00003126151	3152.1	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X796.5668mz541.0941	796.5668	541.0941	3.6966217077217896	2330505	2330505	M+H		1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	793.5989999999999	lib-00030.mgf	Gold	1	0.793725	13.8437	0.0109863	PNNL-LIPIDS-POSITIVE	Thomas Metz	793.5989999999999		543.298	4		0	793.5880000000001	specs_ms.pklbin	CCMSLIB00003126151	3152.1	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X797.5625mz544.0857	797.5625	544.0857	4.041015162060209	2330505	2330505	M+H		1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	793.5989999999999	lib-00030.mgf	Gold	1	0.793725	13.8437	0.0109863	PNNL-LIPIDS-POSITIVE	Thomas Metz	793.5989999999999		543.298	4		0	793.5880000000001	specs_ms.pklbin	CCMSLIB00003126151	3152.1	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X792.5660mz547.1280	792.566	547.128	3.966861353765734	2330505	2330505	M+H		1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	793.5989999999999	lib-00030.mgf	Gold	1	0.793725	13.8437	0.0109863	PNNL-LIPIDS-POSITIVE	Thomas Metz	793.5989999999999		543.298	4		0	793.5880000000001	specs_ms.pklbin	CCMSLIB00003126151	3152.1	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X781.5603mz536.9800	781.5603	536.98	6.085036375404773	2304174	2304174	M+H		1	PC(16:0/20:1); [M+H]+ C44H87N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	787.6089999999999	lib-00030.mgf	Gold	1	0.932581	7.59443	0.00598145	PNNL-LIPIDS-POSITIVE	Thomas Metz	787.6089999999999		537.644	5		0	787.6030000000001	specs_ms.pklbin	CCMSLIB00003130667	10562.2	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X833.5933mz538.1403	833.5933	538.1403	3.660230181286401	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X824.5789mz539.7146	824.5789	539.7146	10.228453068279663	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X838.5734mz541.8891	838.5734	541.8891	3.9584473180781705	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X835.6600mz541.9903	835.66	541.9903	1.0914280965780756	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X839.6325mz542.0122	839.6325	542.0122	5.0233589250620865	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X825.5939mz543.0739	825.5939	543.0739	9.139231172259503	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X828.6189mz545.3720	828.6189	545.372	7.061739913788838	2451049	2451049	M+H	59403520	1	Spectral Match to 1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by lamccall	0.0			HCD	Positive	ESI	834.622	lib-00024.mgf	Bronze	3	0.831932	28.7397	0.0239868	GNPS-NIST14-MATCHES	Data from McKerrow	834.622		541.653	7		0	834.5980000000001	specs_ms.pklbin	CCMSLIB00003138744	6732.64	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X813.5455mz538.4244	813.5455	538.4244	9.205740666019187	2357289	2357289	M+H		1	PC(18:1/20:5); [M+H]+ C46H81N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	805.562	lib-00030.mgf	Gold	1	0.795668	8.71322	0.00701904	PNNL-LIPIDS-POSITIVE	Thomas Metz	805.562		543.008	14		0	805.555	specs_ms.pklbin	CCMSLIB00003101766	76649.8	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X807.5669mz540.7009	807.5669	540.7009	3.056523256904819	2357289	2357289	M+H		1	PC(18:1/20:5); [M+H]+ C46H81N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	805.562	lib-00030.mgf	Gold	1	0.795668	8.71322	0.00701904	PNNL-LIPIDS-POSITIVE	Thomas Metz	805.562		543.008	14		0	805.555	specs_ms.pklbin	CCMSLIB00003101766	76649.8	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X741.5465mz542.0316	741.5465	542.0316	7.155844646860294	2162151	2162151	M+H		1	PC(16:0/17:0); [M+H]+ C41H83N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	747.578	lib-00030.mgf	Gold	1	0.8963409999999999	26.7792	0.0200195	PNNL-LIPIDS-POSITIVE	Thomas Metz	747.578		538.181	4		0	747.5980000000001	specs_ms.pklbin	CCMSLIB00003114947	3682.12	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X743.5644mz549.9530	743.5644	549.953	12.43740201810645	2162151	2162151	M+H		1	PC(16:0/17:0); [M+H]+ C41H83N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	747.578	lib-00030.mgf	Gold	1	0.8963409999999999	26.7792	0.0200195	PNNL-LIPIDS-POSITIVE	Thomas Metz	747.578		538.181	4		0	747.5980000000001	specs_ms.pklbin	CCMSLIB00003114947	3682.12	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X802.5978mz547.7723	802.5978	547.7723	2.9692034167432877	2357252	2357252	M+H		1	PC(16:0/22:6); [M+H]+ C46H81N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	805.562	lib-00030.mgf	Gold	1	0.772202	11.2135	0.009033200000000002	PNNL-LIPIDS-POSITIVE	Thomas Metz	805.562		547.6	12		0	805.553	specs_ms.pklbin	CCMSLIB00003119436	36266.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X341.3041mz549.1355	341.3041	549.1355	25.563799441006438	954255	954255	M+H	 	0	phenylethylamide 359	Other	HW	0.0	 	 	qTof	Positive	LC-ESI	360.32599999999996	lib-00030.mgf	Bronze	3	0.837375	0.0	0.0	GNPS-LIBRARY	HW	360.32599999999996	 	566.214	4	 	0	360.32599999999996	specs_ms.pklbin	CCMSLIB00001059665	2975.69	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X343.7869mz588.5387	343.7869	588.5387	27.78370131749897	954255	954255	M+H	 	0	phenylethylamide 359	Other	HW	0.0	 	 	qTof	Positive	LC-ESI	360.32599999999996	lib-00030.mgf	Bronze	3	0.837375	0.0	0.0	GNPS-LIBRARY	HW	360.32599999999996	 	566.214	4	 	0	360.32599999999996	specs_ms.pklbin	CCMSLIB00001059665	2975.69	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X343.2854mz593.0689	343.2854	593.0689	31.80515213562098	954255	954255	M+H	 	0	phenylethylamide 359	Other	HW	0.0	 	 	qTof	Positive	LC-ESI	360.32599999999996	lib-00030.mgf	Bronze	3	0.837375	0.0	0.0	GNPS-LIBRARY	HW	360.32599999999996	 	566.214	4	 	0	360.32599999999996	specs_ms.pklbin	CCMSLIB00001059665	2975.69	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X606.9328mz551.7192	606.9328	551.7192	27.49679806595676	1698481	1698481	M+H	125146658	1	Spectral Match to 1-Behenoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	580.433	lib-00030.mgf	Bronze	3	0.8352629999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from Karin	580.433		544.382	5		0	580.433	specs_ms.pklbin	CCMSLIB00003136228	1589.78	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X574.4767mz579.6153	574.4767	579.6153	35.733218978703924	1698481	1698481	M+H	125146658	1	Spectral Match to 1-Behenoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by aaksenov	0.0			HCD	Positive	ESI	580.433	lib-00030.mgf	Bronze	3	0.8352629999999999	0.0	0.0	GNPS-NIST14-MATCHES	Data from Karin	580.433		544.382	5		0	580.433	specs_ms.pklbin	CCMSLIB00003136228	1589.78	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X794.6013mz555.2263	794.6013	555.2263	5.585276589391067	2335913	2335913	M+H		1	PC(O-16:0/22:4); [M+H]+ C46H87N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	795.6139999999999	lib-00030.mgf	Gold	1	0.7171069999999999	11.3538	0.009033200000000002	PNNL-LIPIDS-POSITIVE	Thomas Metz	795.6139999999999		560.719	7		0	795.605	specs_ms.pklbin	CCMSLIB00003096810	65930.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X800.5838mz561.8809	800.5838	561.8809	5.103814617519003	2335913	2335913	M+H		1	PC(O-16:0/22:4); [M+H]+ C46H87N1O7P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	795.6139999999999	lib-00030.mgf	Gold	1	0.7171069999999999	11.3538	0.009033200000000002	PNNL-LIPIDS-POSITIVE	Thomas Metz	795.6139999999999		560.719	7		0	795.605	specs_ms.pklbin	CCMSLIB00003096810	65930.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X386.3430mz559.4950	386.343	559.495	0.9979268510266815	1046500	1046500	M+H-H2O	2140467	1	25-Hydroxycholesterol	Isolated	NIST	0.0	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1		HCD	Positive	ESI	385.346	lib-00025.mgf	Bronze	3	0.734168	3.88056	0.00149536	NIST17	NIST	385.346		559.538	7	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	0	385.345	specs_ms.pklbin	CCMSLIB00003468256	1110.07	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			25-Hydroxycholesterol
X840.5885mz563.4202	840.5885	563.4202	6.499570761981136	2451614	2451614	M+H		1	PC(18:1/22:4); [M+H]+ C48H87N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	835.6089999999999	lib-00030.mgf	Gold	1	0.812765	7.158189999999999	0.00598145	PNNL-LIPIDS-POSITIVE	Thomas Metz	835.6089999999999		559.243	7		0	835.6030000000001	specs_ms.pklbin	CCMSLIB00003119466	50509.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X834.5967mz563.5774	834.5967	563.5774	4.451041973515795	2451614	2451614	M+H		1	PC(18:1/22:4); [M+H]+ C48H87N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	835.6089999999999	lib-00030.mgf	Gold	1	0.812765	7.158189999999999	0.00598145	PNNL-LIPIDS-POSITIVE	Thomas Metz	835.6089999999999		559.243	7		0	835.6030000000001	specs_ms.pklbin	CCMSLIB00003119466	50509.9	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X618.5002mz563.6155	618.5002	563.6155	11.947515912941977	1804096	1804096	M+NH4		1	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	isolated	lfnothias	610.153	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		Maxis II HD Q-TOF Bruker	positive	LC-ESI	628.187	lib-00000.mgf	Gold	1	0.816521	11.0763	0.00695801	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	628.187		570.609	18	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	0	628.194	specs_ms.pklbin	CCMSLIB00000847749	28205.6	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X613.4994mz583.2976	613.4994	583.2976	19.40943491500971	1804096	1804096	M+NH4		1	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	isolated	lfnothias	610.153	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		Maxis II HD Q-TOF Bruker	positive	LC-ESI	628.187	lib-00000.mgf	Gold	1	0.816521	11.0763	0.00695801	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	Jadhav/Dorrestein	628.187		570.609	18	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	0	628.194	specs_ms.pklbin	CCMSLIB00000847749	28205.6	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X385.2723mz563.7238	385.2723	563.7238	1.998159635764879	1044873	1044873	M+H	5226017	1	Lumisterol 3	Isolated	NIST	0.0	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1		HCD	Positive	ESI	385.346	lib-00025.mgf	Bronze	3	0.71087	1.26712	0.00048828099999999997	NIST17	NIST	385.346		561.727	11	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	0	385.346	specs_ms.pklbin	CCMSLIB00003375120	71079.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Lumisterol 3
X379.2395mz572.1427	379.2395	572.1427	12.073779389238489	1044873	1044873	M+H	5226017	1	Lumisterol 3	Isolated	NIST	0.0	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1		HCD	Positive	ESI	385.346	lib-00025.mgf	Bronze	3	0.71087	1.26712	0.00048828099999999997	NIST17	NIST	385.346		561.727	11	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	0	385.346	specs_ms.pklbin	CCMSLIB00003375120	71079.9	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X832.6204mz565.3207	832.6204	565.3207	4.057479987627717	2429740	2429740	M+H		1	SM(d19:1/24:0); [M+H]+ C48H98N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	828.7080000000001	lib-00030.mgf	Gold	1	0.780501	22.9055	0.018981900000000003	PNNL-LIPIDS-POSITIVE	Thomas Metz	828.7080000000001		566.396	5		0	828.689	specs_ms.pklbin	CCMSLIB00003101290	208583.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X823.6542mz572.4748	823.6542	572.4748	7.905232689807518	2429740	2429740	M+H		1	SM(d19:1/24:0); [M+H]+ C48H98N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	828.7080000000001	lib-00030.mgf	Gold	1	0.780501	22.9055	0.018981900000000003	PNNL-LIPIDS-POSITIVE	Thomas Metz	828.7080000000001		566.396	5		0	828.689	specs_ms.pklbin	CCMSLIB00003101290	208583.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X796.5716mz567.1561	796.5716	567.1561	4.299181337184977	2327551	2327551	M+H	132213855	1	Spectral Match to Docosahexaenoyl PAF C-16 from NIST14	Isolated	Data deposited by ThomasMetz	0.0			HCD	Positive	ESI	792.58	lib-00030.mgf	Bronze	3	0.8721129999999999	25.2587	0.0200195	GNPS-NIST14-MATCHES	Data from  Michael Katze, Ralph Baric, Amy Sims, Katrina Waters, Dick Smith, and Thomas Metz	792.58		568.753	4		0	792.56	specs_ms.pklbin	CCMSLIB00003139316	9439.66	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X665.4930mz568.6791	665.493	568.6791	28.289769903800906	1913119	1913119	2M+H	112845	1	Spectral Match to 13-Docosenamide, (Z)- from NIST14	Isolated	Data deposited by amelnik	0.0			QqQ	Positive	ESI	675.675	lib-00024.mgf	Bronze	3	0.847331	2.98096	0.00201416	GNPS-NIST14-MATCHES	Data from PDorrestein	675.675		595.073	11		0	675.677	specs_ms.pklbin	CCMSLIB00003139957	206534.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X687.4782mz571.7963	687.4782	571.7963	17.65758437980688	1967324	1967324	M+H		1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	700.552	lib-00030.mgf	Gold	1	0.965751	34.2399	0.0239868	PNNL-LIPIDS-POSITIVE	Thomas Metz	700.552		583.665	5		0	700.528	specs_ms.pklbin	CCMSLIB00003110550	95848.2	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X696.4528mz576.6829	696.4528	576.6829	8.096490662626568	1967324	1967324	M+H		1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	700.552	lib-00030.mgf	Gold	1	0.965751	34.2399	0.0239868	PNNL-LIPIDS-POSITIVE	Thomas Metz	700.552		583.665	5		0	700.528	specs_ms.pklbin	CCMSLIB00003110550	95848.2	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X716.4112mz590.2013	716.4112	590.2013	17.153350761002915	1967324	1967324	M+H		1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	700.552	lib-00030.mgf	Gold	1	0.965751	34.2399	0.0239868	PNNL-LIPIDS-POSITIVE	Thomas Metz	700.552		583.665	5		0	700.528	specs_ms.pklbin	CCMSLIB00003110550	95848.2	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X401.3413mz574.1497	401.3413	574.1497	0.21770020670641485	1104604	1104604	M+H	566289	1	7-Oxocholesterol	Isolated	NIST	0.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		HCD	Positive	ESI	401.341	lib-00025.mgf	Bronze	3	0.805333	0.988506	0.000396729	NIST17	NIST	401.341		573.932	8	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	0	401.341	specs_ms.pklbin	CCMSLIB00003452752	109571.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			7-Oxocholesterol
X434.3601mz593.5585	434.3601	593.5585	38.41172304206097	1104604	1104604	M+H	566289	1	7-Oxocholesterol	Isolated	NIST	0.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		HCD	Positive	ESI	401.341	lib-00025.mgf	Bronze	3	0.805333	0.988506	0.000396729	NIST17	NIST	401.341		573.932	8	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	0	401.341	specs_ms.pklbin	CCMSLIB00003452752	109571.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X439.3937mz598.8498	439.3937	598.8498	45.485214456238396	1104604	1104604	M+H	566289	1	7-Oxocholesterol	Isolated	NIST	0.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		HCD	Positive	ESI	401.341	lib-00025.mgf	Bronze	3	0.805333	0.988506	0.000396729	NIST17	NIST	401.341		573.932	8	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	0	401.341	specs_ms.pklbin	CCMSLIB00003452752	109571.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X461.3787mz599.1107	461.3787	599.1107	65.10370461794008	1104604	1104604	M+H	566289	1	7-Oxocholesterol	Isolated	NIST	0.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		HCD	Positive	ESI	401.341	lib-00025.mgf	Bronze	3	0.805333	0.988506	0.000396729	NIST17	NIST	401.341		573.932	8	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	0	401.341	specs_ms.pklbin	CCMSLIB00003452752	109571.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X460.3757mz599.3083	460.3757	599.3083	64.25770308515547	1104604	1104604	M+H	566289	1	7-Oxocholesterol	Isolated	NIST	0.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		HCD	Positive	ESI	401.341	lib-00025.mgf	Bronze	3	0.805333	0.988506	0.000396729	NIST17	NIST	401.341		573.932	8	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	0	401.341	specs_ms.pklbin	CCMSLIB00003452752	109571.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X438.3935mz599.3187	438.3935	599.3187	44.91516774030797	1104604	1104604	M+H	566289	1	7-Oxocholesterol	Isolated	NIST	0.0	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		HCD	Positive	ESI	401.341	lib-00025.mgf	Bronze	3	0.805333	0.988506	0.000396729	NIST17	NIST	401.341		573.932	8	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	0	401.341	specs_ms.pklbin	CCMSLIB00003452752	109571.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X822.5677mz574.5080	822.5677	574.508	8.55414234683984	2401373	2401373	M+H		1	PC(18:0/20:1); [M+H]+ C46H91N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	815.64	lib-00030.mgf	Gold	1	0.8868209999999999	6.13614	0.00500488	PNNL-LIPIDS-POSITIVE	Thomas Metz	815.64		579.526	4		0	815.635	specs_ms.pklbin	CCMSLIB00003096945	8789.11	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X704.5286mz575.4488	704.5286	575.4488	7.437271569601399	2001258	2001258	M+H	69441094	1	Spectral Match to 1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by negarg	0.0			HCD	Positive	ESI	706.534	lib-00030.mgf	Bronze	3	0.963359	5.7015199999999995	0.00402832	GNPS-NIST14-MATCHES	Data from Pieter C. Dorrestein	706.534		568.2869999999999	5		0	706.538	specs_ms.pklbin	CCMSLIB00003136485	11401.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X755.5395mz577.0021	755.5395	577.0021	6.2537547329585195	2208192	2208192	M+H		1	PC(16:0/18:0); [M+H]+ C42H85N1O8P1	Commercial	Thomas Metz	0.0			HCD; Velos	Positive	LC-ESI	761.5930000000001	lib-00030.mgf	Gold	1	0.922323	6.5716	0.00500488	PNNL-LIPIDS-POSITIVE	Thomas Metz	761.5930000000001		578.572	7		0	761.5880000000001	specs_ms.pklbin	CCMSLIB00003128573	112254.0	UPDATE-SINGLE-ANNOTATED-GOLD	 	specs_ms.pklbin			Other
X733.5565mz578.9741	733.5565	578.9741	5.4291578591896075	2094080	2094080	M+H	76343221	1	Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by TJLing	0.0			HCD	Positive	ESI	734.568	lib-00030.mgf	Bronze	3	0.985534	1.32944	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Tie-Jun Ling	734.568		573.64	4		0	734.569	specs_ms.pklbin	CCMSLIB00003138686	6557.14	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X742.5615mz580.5107	742.5615	580.5107	10.540519946378424	2094080	2094080	M+H	76343221	1	Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by TJLing	0.0			HCD	Positive	ESI	734.568	lib-00030.mgf	Bronze	3	0.985534	1.32944	0.0009765619999999999	GNPS-NIST14-MATCHES	Data from Tie-Jun Ling	734.568		573.64	4		0	734.569	specs_ms.pklbin	CCMSLIB00003138686	6557.14	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X804.5751mz579.2288	804.5751	579.2288	4.034923152923804	2365314	2365314	M+Na	4235954	1	1,2-dioleoyl-sn-glycero-3-phosphatidylcholine	Isolated	NIST	0.0	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1		Q-TOF	Positive	ESI	808.5830000000001	lib-00025.mgf	Bronze	3	0.729305	2.1135599999999997	0.00170898	NIST17	NIST	808.5830000000001		579.695	6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	0	808.581	specs_ms.pklbin	CCMSLIB00003173855	19068.2	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X768.5595mz583.6440	768.5595	583.644	6.666613701872854	2209194	2209194	M+H	67896644	1	Spectral Match to 1,2-Diheptadecanoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by quinnr	0.0			QqIT	Positive	ESI	762.5980000000001	lib-00030.mgf	Bronze	3	0.898523	0.0	0.0	GNPS-NIST14-MATCHES	Data from Dorrestein	762.5980000000001		580.66	5		0	762.5980000000001	specs_ms.pklbin	CCMSLIB00003137432	7776.65	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X770.5869mz585.4224	770.5869	585.4224	9.300697660390847	2209194	2209194	M+H	67896644	1	Spectral Match to 1,2-Diheptadecanoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by quinnr	0.0			QqIT	Positive	ESI	762.5980000000001	lib-00030.mgf	Bronze	3	0.898523	0.0	0.0	GNPS-NIST14-MATCHES	Data from Dorrestein	762.5980000000001		580.66	5		0	762.5980000000001	specs_ms.pklbin	CCMSLIB00003137432	7776.65	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X812.5824mz593.0447	812.5824	593.0447	11.895212568508308	2402175	2402175	M+H	60037607	1	Spectral Match to N-Tetracosanoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	Isolated	Data deposited by alchemistmatt	0.0			Q-TOF	Positive	ESI	815.693	lib-00030.mgf	Bronze	3	0.9417	4.93853	0.00402832	GNPS-NIST14-MATCHES	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	815.693		604.526	6		0	815.697	specs_ms.pklbin	CCMSLIB00003136588	9465.6	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X741.5355mz593.2980	741.5355	593.298	10.425565368362504	2094398	2094398	M+H	20664022	1	Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14	Isolated	Data deposited by negarg	0.0			HCD	Positive	ESI	734.572	lib-00030.mgf	Bronze	3	0.977353	4.15447	0.00305176	GNPS-NIST14-MATCHES	Data from Pieter C. Dorrestein	734.572		601.057	7		0	734.569	specs_ms.pklbin	CCMSLIB00003136641	28557.4	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
X412.3782mz593.7169	412.3782	593.7169	21.969485807592264	1067667	1067667	M+H	117840	1	Spectral Match to Dioctyl phthalate from NIST14	Isolated	Data deposited by lfnothias	0.0			QqQ	Positive	ESI	391.285	lib-00030.mgf	Bronze	3	0.8891389999999999	2.5737799999999997	0.00100708	GNPS-NIST14-MATCHES	Data from Pieter Dorrestein;David Touboul	391.285		587.5740000000001	4		0	391.284	specs_ms.pklbin	CCMSLIB00003135367	218443.0	UPDATE-SINGLE-ANNOTATED-BRONZE	 	specs_ms.pklbin			Other
