SpectrumID	#Scan#	SpectrumFile	LibraryName	MQScore	TIC_Query	RT_Query	MZErrorPPM	SharedPeaks	MassDiff	SpecMZ	SpecCharge	FileScanUniqueID	NumberHits	Compound_Name	Ion_Source	Instrument	Compound_Source	PI	Data_Collector	Adduct	Precursor_MZ	ExactMass	Charge	CAS_Number	Pubmed_ID	Smiles	INCHI	INCHI_AUX	Library_Class	IonMode	Organism	LibMZ	UpdateWorkflowName	LibraryQualityString	tags	molecular_formula	InChIKey	InChIKey-Planar	superclass	class	subclass	npclassifier_superclass	npclassifier_class	npclassifier_pathway	library_usi
CCMSLIB00012249829	8898	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.995882	80093000.0	0	0.0	7	0.0	346.122	1	temp/spectra_filtered.mgf8898	1	omeprazole	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	346.122	345.115	1	N/A	N/A	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	"""InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)"""	SUBDBMMJDZJVOS-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	346.122	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249829
CCMSLIB00012261826	9083	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.993922	104200000.0	0	1.14114	10	0.000289917	254.059	1	temp/spectra_filtered.mgf9083	1	sulfamethoxazole	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	254.059	253.052	1	N/A	N/A	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	"""InChI=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)"""	JLKIGFTWXXRPMT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	254.059	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H11N3O3S	JLKIGFTWXXRPMT-UHFFFAOYSA-N	JLKIGFTWXXRPMT	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261826
CCMSLIB00012251451	9877	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.993286	13177100.0	0	2.47814	10	0.00088501	357.128	1	temp/spectra_filtered.mgf9877	1	Pioglitazone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	357.127	356.119	1	N/A	N/A	CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	"""InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)"""	HYAFETHFCAUJAY-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	357.127	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H20N2O3S	HYAFETHFCAUJAY-UHFFFAOYSA-N	HYAFETHFCAUJAY	N/A	N/A	N/A			Alkaloids|Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012251451
CCMSLIB00005884027	6746	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.991488	25844000.0	0	1.01679	7	0.000198364	195.088	1	temp/spectra_filtered.mgf6746	1	CAFFEINE - 60.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	195.088	0.0	1	58-08-2	N/A	CN1C=NC2=C1C(=O)N(C)C(=O)N2C	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	N/A	1	Positive	GNPS-LIBRARY	195.088	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H10N4O2	RYYVLZVUVIJVGH-UHFFFAOYSA-N	RYYVLZVUVIJVGH	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884027
CCMSLIB00005884647	2540	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.99121	105490000.0	0	0.0	5	0.0	132.102	1	temp/spectra_filtered.mgf2540	1	NORLEUCINE - 20.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	132.102	0.0	1	327-57-1	N/A	CCCC[C@H](N)C(O)=O	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	132.102	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H13NO2	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	LRQKBLKVPFOOQJ	N/A	N/A	N/A	Fatty Acids and Conjugates|Small peptides	Amino fatty acids|Aminoacids	Amino acids and Peptides|Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884647
CCMSLIB00005884990	2154	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.990951	24539000.0	0	0.448517	7	9.15527e-05	204.123	1	temp/spectra_filtered.mgf2154	1	Acetylcarnitine - 30.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	204.123	0.0	1	3040-38-8	N/A	CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	204.123	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	RDHQFKQIGNGIED-MRVPVSSYSA-O	RDHQFKQIGNGIED	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884990
CCMSLIB00003139546	8539	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.990387	5712000.0	0	2.46265	9	0.000701904	285.021	1	temp/spectra_filtered.mgf8539	1	Spectral Match to Sulfachloropyridazine from NIST14	ESI	QQQ	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	285.02	284.013	1	80320	N/A	C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl	InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)	N/A	3	Positive	GNPS-NIST14-MATCHES	285.02	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H9ClN4O2S	XOXHILFPRYWFOD-UHFFFAOYSA-N	XOXHILFPRYWFOD	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139546
CCMSLIB00005885033	3629	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.989862	152700000.0	0	1.83746	6	0.000305176	166.086	1	temp/spectra_filtered.mgf3629	1	Phenylalanine - 40.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	166.086	0.0	1	63-91-2	N/A	N[C@@H](CC1=CC=CC=C1)C(O)=O	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	166.086	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H11NO2	COLNVLDHVKWLRT-QMMMGPOBSA-N	COLNVLDHVKWLRT	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885033
CCMSLIB00012268747	9253	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.989724	4956200.0	0	0.594159	11	0.000183105	308.176	1	temp/spectra_filtered.mgf9253	1	zolpidem	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	308.176	307.168	1	N/A	N/A	Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1	"""InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3"""	ZAFYATHCZYHLPB-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	308.176	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H21N3O	ZAFYATHCZYHLPB-UHFFFAOYSA-N	ZAFYATHCZYHLPB	Organoheterocyclic compounds	Azoles	Imidazoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268747
CCMSLIB00005883223	8119	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.988769	16810000.0	0	0.0	7	0.0	208.097	1	temp/spectra_filtered.mgf8119	1	N-ACETYL-L-PHENYLALANINE - 30.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	208.097	0.0	1	2018-61-3	N/A	CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	208.097	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H13NO3	CBQJSKKFNMDLON-JTQLQIEISA-N	CBQJSKKFNMDLON	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883223
CCMSLIB00005883854	1911	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.988674	6363000.0	0	5.10409	5	0.000602722	118.087	1	temp/spectra_filtered.mgf1911	1	L-VALINE - 60.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	118.086	0.0	1	72-18-4	N/A	CC(C)[C@H](N)C(O)=O	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	118.086	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C5H11NO2	KZSNJWFQEVHDMF-BYPYZUCNSA-N	KZSNJWFQEVHDMF	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883854
CCMSLIB00012256676	10796	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.988381	15387000.0	0	1.27532	14	0.000396729	311.081	1	temp/spectra_filtered.mgf10796	1	sulfadimethoxine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	311.081	310.074	1	N/A	N/A	COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1	"""InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)"""	ZZORFUFYDOWNEF-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	311.081	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H14N4O4S	ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012256676
CCMSLIB00005777760	11807	spectra_filtered.mgf	MASSBANK.mgf	0.987843	145200000.0	0	1.22275	6	0.000289917	237.102	1	temp/spectra_filtered.mgf11807	1	Massbank:FIO01106 Carbamazepine	ESI	qTof	Isolated	Massbank	Massbank	M+H	237.102	0.0	1	N/A	N/A	NC(=O)N(c21)c(c3)c(ccc3)C=Cc(cccc2)1	1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)	N/A	3	Positive	MASSBANK	237.102	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H12N2O	FFGPTBGBLSHEPO-UHFFFAOYSA-N	FFGPTBGBLSHEPO	Organoheterocyclic compounds	Benzazepines	Dibenzazepines	Anthranilic acid alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777760
CCMSLIB00005777760	9333	spectra_filtered.mgf	MASSBANK.mgf	0.986884	10608700.0	0	1.22275	6	0.000289917	237.102	1	temp/spectra_filtered.mgf9333	1	Massbank:FIO01106 Carbamazepine	ESI	qTof	Isolated	Massbank	Massbank	M+H	237.102	0.0	1	N/A	N/A	NC(=O)N(c21)c(c3)c(ccc3)C=Cc(cccc2)1	1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)	N/A	3	Positive	MASSBANK	237.102	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H12N2O	FFGPTBGBLSHEPO-UHFFFAOYSA-N	FFGPTBGBLSHEPO	Organoheterocyclic compounds	Benzazepines	Dibenzazepines	Anthranilic acid alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777760
CCMSLIB00005885044	2999	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.986447	3710600.0	0	1.399	7	0.000305176	218.139	1	temp/spectra_filtered.mgf2999	1	Propionylcarnitine - 30.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	218.139	0.0	1	17298-37-2	N/A	CCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	218.139	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	UFAHZIUFPNSHSL-MRVPVSSYSA-O	UFAHZIUFPNSHSL	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885044
CCMSLIB00005435779	2114	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.984847	307160000.0	0	2.39478	12	0.000701904	293.098	1	temp/spectra_filtered.mgf2114	1	Ethylenediaminetetraacetic acid EDTA	LC-ESI	qTof	Crude	Dorrestein	lfnothias	M+H	293.097	0.0	1	 	 	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)	 	3	Positive	GNPS-LIBRARY	293.097	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16N2O8	KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	Organic acids and derivatives	Carboxylic acids and derivatives	Tetracarboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779
CCMSLIB00005774937	15444	spectra_filtered.mgf	MASSBANK.mgf	0.984059	35698000.0	0	0.746558	11	0.000213623	286.144	1	temp/spectra_filtered.mgf15444	1	Massbank:AU252306 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one	ESI	qTof	Isolated	Massbank	Massbank	M+H	286.144	0.0	1	94-62-2	N/A	O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+	N/A	3	Positive	MASSBANK	286.144	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H19NO3	MXXWOMGUGJBKIW-YPCIICBESA-N	MXXWOMGUGJBKIW	N/A	N/A	N/A	Lysine alkaloids	Piperidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774937
CCMSLIB00005883731	5537	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.983759	515300.0	0	0.614248	8	0.000183105	298.097	1	temp/spectra_filtered.mgf5537	1	METHYLTHIOADENOSINE - 30.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	298.097	0.0	1	2457-80-9	N/A	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	298.097	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H15N5O3S	WUUGFSXJNOTRMR-IOSLPCCCSA-N	WUUGFSXJNOTRMR	Nucleosides, nucleotides, and analogues	5'-deoxyribonucleosides	5'-deoxy-5'-thionucleosides	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883731
CCMSLIB00003135032	14596	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.983414	19433700.0	0	2.73582	7	0.000610352	223.097	1	temp/spectra_filtered.mgf14596	1	Spectral Match to Diethyl phthalate from NIST14	ESI	QQQ	Isolated	Data from Pieter C. Dorrestein	Data deposited by negarg	M+H	223.096	222.089	1	84662	N/A	CCOC(=O)C1=CC=CC=C1C(=O)OCC	InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3	N/A	3	Positive	GNPS-NIST14-MATCHES	223.096	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H14O4	FLKPEMZONWLCSK-UHFFFAOYSA-N	FLKPEMZONWLCSK	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Phenolic acids (C6-C1)	Shikimic acids and derivatives|Simple phenolic acids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135032
CCMSLIB00005883936	5532	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.983376	1917000.0	0	0.0	6	0.0	181.072	1	temp/spectra_filtered.mgf5532	1	THEOPHYLLINE - 50.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	181.072	0.0	1	58-55-9	N/A	CN1C2=C(NC=N2)C(=O)N(C)C1=O	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	N/A	1	Positive	GNPS-LIBRARY	181.072	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C7H8N4O2	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	ZFXYFBGIUFBOJW	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883936
CCMSLIB00005883438	6093	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.983284	3574700.0	0	2.71168	6	0.000488281	180.066	1	temp/spectra_filtered.mgf6093	1	HIPPURATE - 40.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	180.066	0.0	1	495-69-2	N/A	OC(=O)CNC(=O)C1=CC=CC=C1	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)	N/A	1	Positive	GNPS-LIBRARY	180.066	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H9NO3	QIAFMBKCNZACKA-UHFFFAOYSA-N	QIAFMBKCNZACKA	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883438
CCMSLIB00010141004	1744	spectra_filtered.mgf	MCE-DRUG.mgf	0.983107	7692000.0	0	0.0	5	0.0	116.071	1	temp/spectra_filtered.mgf1744	1	D-proline (Chimeric precursor selection)	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	116.071	115.063	1	N/A	N/A	O=C(O)[C@H]1CCCN1	"""InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1"""	ONIBWKKTOPOVIA-SCSAIBSYSA-N	3	Positive	MCE-DRUG	116.071	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C5H9NO2	ONIBWKKTOPOVIA-SCSAIBSYSA-N	ONIBWKKTOPOVIA	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids|Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010141004
CCMSLIB00003134726	12326	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.982897	49110000.0	0	1.097	13	0.000305176	278.19	1	temp/spectra_filtered.mgf12326	1	Spectral Match to Amitriptyline from NIST14	ESI	QQQ	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	278.19	277.183	1	50486	N/A	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3	N/A	3	Positive	GNPS-NIST14-MATCHES	278.19	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C20H23N	KRMDCWKBEZIMAB-UHFFFAOYSA-N	KRMDCWKBEZIMAB	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134726
CCMSLIB00005884288	1526	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.982416	11807000.0	0	3.10612	6	0.00050354	162.113	1	temp/spectra_filtered.mgf1526	1	L-CARNITINE - 30.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	162.112	0.0	1	6645-46-1	N/A	C[N+](C)(C)C[C@H](O)CC([O-])=O	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	162.112	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	PHIQHXFUZVPYII-ZCFIWIBFSA-N	PHIQHXFUZVPYII	Organic nitrogen compounds	Organonitrogen compounds	Quaternary ammonium salts	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884288
CCMSLIB00005885062	11195	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.982051	51888000.0	0	0.423536	9	0.00012207	288.217	1	temp/spectra_filtered.mgf11195	1	Octanoylcarnitine - 30.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	288.217	0.0	1	25243-95-2	N/A	CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	288.217	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	CXTATJFJDMJMIY-CYBMUJFWSA-O	CXTATJFJDMJMIY	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885062
CCMSLIB00010012992	6658	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.981992	1325000.0	0	0.0	10	0.0	243.134	1	temp/spectra_filtered.mgf6658	1	Putative Lys-C6:1	LC-ESI	qTof	Lysate	Dorrestein	Pieter Dorrestein	M+H	243.134	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	243.134	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012992
CCMSLIB00005736134	12272	spectra_filtered.mgf	MASSBANK.mgf	0.981537	1716300.0	0	1.12585	10	0.000305176	271.063	1	temp/spectra_filtered.mgf12272	1	Massbank:EQ360804 Nordiazepam|Nordazepam (1-Demethyldiazepam)|7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	271.063	0.0	1	1088-11-5	N/A	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)	N/A	3	Positive	MASSBANK	271.063	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H11ClN2O	AKPLHCDWDRPJGD-UHFFFAOYSA-N	AKPLHCDWDRPJGD	N/A	N/A	N/A	Anthranilic acid alkaloids	Benzodiazepine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736134
CCMSLIB00012250190	14325	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.981367	9570000.0	0	0.947557	8	0.000305176	322.066	1	temp/spectra_filtered.mgf14325	1	clopidogrel	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	322.066	321.059	1	N/A	N/A	COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1	"""InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1"""	GKTWGGQPFAXNFI-HNNXBMFYSA-N	1	Positive	PRIVATE-LIB	322.066	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H16ClNO2S	GKTWGGQPFAXNFI-UHFFFAOYSA-N	GKTWGGQPFAXNFI	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250190
CCMSLIB00006680039	6457	spectra_filtered.mgf	MONA.mgf	0.980721	14308000.0	0	1.03598	9	0.000274658	265.118	1	temp/spectra_filtered.mgf6457	1	PHENYLACETYL-GLUTAMINE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037688	M+H	265.118	0.0	1	N/A	N/A	C1=CC=C(C=C1)C/C(=N/[C@@H](CCC(=N)O)C(=O)O)/O	"""InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1"""	N/A	3	positive	MONA	265.118	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H16N2O4	JFLIEFSWGNOPJJ-JTQLQIEISA-N	JFLIEFSWGNOPJJ	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680039
CCMSLIB00012250003	10085	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.980066	35046000.0	0	0.794559	6	0.000305176	384.082	1	temp/spectra_filtered.mgf10085	1	pantoprazole	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	384.082	383.075	1	N/A	N/A	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	"""InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)"""	IQPSEEYGBUAQFF-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	384.082	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250003
CCMSLIB00005774947	10283	spectra_filtered.mgf	MASSBANK.mgf	0.980015	5514500.0	0	0.783748	6	0.000198364	253.097	1	temp/spectra_filtered.mgf10283	1	Massbank:AU203802 Carbamazepine-10,11-epoxide|Carbamazepine epoxide	ESI	qTof	Isolated	Massbank	Massbank	M+H	253.097	0.0	1	36507-30-9	N/A	NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2	1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)	N/A	3	Positive	MASSBANK	253.097	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H12N2O2	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	ZRWWEEVEIOGMMT	Organoheterocyclic compounds	Benzazepines	Dibenzazepines	Tryptophan alkaloids	Quinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774947
CCMSLIB00005773092	10955	spectra_filtered.mgf	MASSBANK.mgf	0.97995	4643700.0	0	2.02521	5	0.000518799	256.169	1	temp/spectra_filtered.mgf10955	1	Massbank:AU267102 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine	ESI	qTof	Isolated	Massbank	Massbank	M+H	256.17	0.0	1	58-73-1	N/A	CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1	1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3	N/A	3	Positive	MASSBANK	256.17	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H21NO	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	ZZVUWRFHKOJYTH	Benzenoids	Benzene and substituted derivatives	Diphenylmethanes	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773092
CCMSLIB00012725697	3079	spectra_filtered.mgf	LEAFBOT.mgf	0.979811	1608600.0	0	0.793878	6	0.000213623	269.088	1	temp/spectra_filtered.mgf3079	1	Beta-inosine	ESI	Orbitrap	Commercial	Kellogg	Josh Kellogg	M+H	269.088	268.081	1	25583-08-08	135000000	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-UHFFFAOYSA-N	N/A	1	Positive	LEAFBOT	269.088	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H12N4O5	UGQMRVRMYYASKQ-UHFFFAOYSA-N	UGQMRVRMYYASKQ	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012725697
CCMSLIB00004718439	3770	spectra_filtered.mgf	MONA.mgf	0.979463	3850000.0	0	0.0	8	0.0	209.092	1	temp/spectra_filtered.mgf3770	1	Kynurenine	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF026525	[M+H]+	209.092	0.0	1	N/A	N/A	Nc1ccccc1C(=O)CC(N)C(=O)O	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)	N/A	3	positive	MONA	209.092	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H12N2O3	YGPSJZOEDVAXAB-UHFFFAOYSA-N	YGPSJZOEDVAXAB	Organic oxygen compounds	Organooxygen compounds	Carbonyl compounds	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004718439
CCMSLIB00012257915	2758	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.978826	14390000.0	0	3.57692	7	0.000808716	226.092	1	temp/spectra_filtered.mgf2758	1	acyclovir	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	226.093	225.086	1	N/A	N/A	Nc1nc2c(ncn2COCCO)c(=O)[nH]1	"""InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)"""	MKUXAQIIEYXACX-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	226.093	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H11N5O3	MKUXAQIIEYXACX-UHFFFAOYSA-N	MKUXAQIIEYXACX	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	pteridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012257915
CCMSLIB00005774372	9334	spectra_filtered.mgf	MASSBANK.mgf	0.978001	9590600.0	0	1.19624	6	0.000305176	255.113	1	temp/spectra_filtered.mgf9334	1	Massbank:AU228206 10,11-Dihydro-10-Hydroxycarbazepine|Licarbazepine|5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide	ESI	qTof	Isolated	Massbank	Massbank	M+H	255.113	0.0	1	29331-92-8	N/A	c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O	1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)	N/A	3	Positive	MASSBANK	255.113	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H14N2O2	BMPDWHIDQYTSHX-UHFFFAOYSA-N	BMPDWHIDQYTSHX	Organoheterocyclic compounds	Benzazepines	Dibenzazepines	Tryptophan alkaloids	Quinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774372
CCMSLIB00004691219	3504	spectra_filtered.mgf	MONA.mgf	0.977492	669000.0	0	15.7629	8	0.0032959	209.089	1	temp/spectra_filtered.mgf3504	1	L-kynurenine	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF000156	[M+H]+	209.092	0.0	1	N/A	N/A	Nc1ccccc1C(=O)C[C@H](N)C(=O)O	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1	N/A	3	positive	MONA	209.092	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze	Microbial[Source Environment]	C10H12N2O3	YGPSJZOEDVAXAB-QMMMGPOBSA-N	YGPSJZOEDVAXAB	Organic oxygen compounds	Organooxygen compounds	Carbonyl compounds	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691219
CCMSLIB00005884397	1145	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.977474	1048000.0	0	0.0	5	0.0	137.071	1	temp/spectra_filtered.mgf1145	1	1-METHYLNICOTINAMIDE - 40.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+	137.071	0.0	1	1005-24-9	N/A	C[N+]1=CC=CC(=C1)C(N)=O	InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1	N/A	1	Positive	GNPS-LIBRARY	137.071	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	LDHMAVIPBRSVRG-UHFFFAOYSA-O	LDHMAVIPBRSVRG	Organoheterocyclic compounds	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884397
CCMSLIB00012260586	14235	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.9766	8450900.0	0	0.209431	15	9.15527e-05	437.149	1	temp/spectra_filtered.mgf14235	1	Losartan carboxylic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	437.149	436.141	1	N/A	N/A	CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	"""InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)"""	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	437.149	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H21ClN6O2	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	ZEUXAIYYDDCIRX	Benzenoids	Benzene and substituted derivatives	Biphenyls and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012260586
CCMSLIB00005772798	10196	spectra_filtered.mgf	MASSBANK.mgf	0.974859	2912500.0	0	1.76339	8	0.000518799	294.207	1	temp/spectra_filtered.mgf10196	1	Massbank:AU212102 Venlafaxine N-Oxide|SCHEMBL3276808|2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide	ESI	qTof	Isolated	Massbank	Massbank	M+H	294.206	0.0	1	1094598-37-4	N/A	OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1	1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3	N/A	3	Positive	MASSBANK	294.206	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LASJEFFANGIOGZ-UHFFFAOYSA-N	LASJEFFANGIOGZ	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772798
CCMSLIB00012267986	9111	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.974652	720200.0	0	1.03745	5	0.000305176	294.16	1	temp/spectra_filtered.mgf9111	1	ondansetron	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	294.16	293.153	1	N/A	N/A	Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C	"""InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3"""	FELGMEQIXOGIFQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	294.16	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H19N3O	FELGMEQIXOGIFQ-UHFFFAOYSA-N	FELGMEQIXOGIFQ	Organoheterocyclic compounds	Indoles and derivatives	Carbazoles	Tryptophan alkaloids	Carboline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267986
CCMSLIB00003140236	19319	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.974173	37189000.0	0	2.1782	8	0.00170898	784.582	1	temp/spectra_filtered.mgf19319	1	Spectral Match to Arachidonoylthio-PC from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	784.584	783.56	1	146797822	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	784.584	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	YDSCLGYBUIDZNF-WWBBCYQPSA-N	YDSCLGYBUIDZNF	Organic nitrogen compounds	Organonitrogen compounds	Quaternary ammonium salts	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140236
CCMSLIB00012247742	14332	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.974133	52707000.0	0	0.0	9	0.0	352.042	1	temp/spectra_filtered.mgf14332	1	meloxicam	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	352.042	351.035	1	N/A	N/A	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	"""InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)"""	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	352.042	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H13N3O4S2	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	ZRVUJXDFFKFLMG	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247742
CCMSLIB00006679241	2011	spectra_filtered.mgf	MONA.mgf	0.973721	3489100.0	0	1.89176	7	0.000488281	258.109	1	temp/spectra_filtered.mgf2011	1	SN-GLYCERO-3-PHOSPHOCHOLINE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038795	M+H	258.11	0.0	1	N/A	N/A	C[N+](C)(C)CCOP(=O)([O-])OC[C@H](CO)O	"""InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1"""	N/A	3	positive	MONA	258.11	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	SUHOQUVVVLNYQR-QMMMGPOBSA-N	SUHOQUVVVLNYQR	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679241
CCMSLIB00010143275	7323	spectra_filtered.mgf	MCE-DRUG.mgf	0.973432	19610000.0	0	0.0	11	0.0	279.091	1	temp/spectra_filtered.mgf7323	1	sulfamethazine	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	279.091	278.084	1	N/A	N/A	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	"""InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)"""	ASWVTGNCAZCNNR-UHFFFAOYSA-N	3	Positive	MCE-DRUG	279.091	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H14N4O2S	ASWVTGNCAZCNNR-UHFFFAOYSA-N	ASWVTGNCAZCNNR	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143275
CCMSLIB00006126983	12135	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.972836	2019800.0	0	10.1429	6	0.00421143	415.215	1	temp/spectra_filtered.mgf12135	1	Austinoneol	LC-ESI	Orbitrap	Lysate	Taicia Fill	Daniel Yuri	M+H	415.211	414.204	1	 	 	CC1=C2CC3(C(C(=O)C(C3=C)(C2(CCC14C=CC(=O)OC4(C)C)C)C(=O)OC)O)C	InChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m1/s1	 	3	Positive	GNPS-LIBRARY	415.211	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H30O6	RVCGYSNUNXICAF-UHFFFAOYSA-N	RVCGYSNUNXICAF	Organoheterocyclic compounds	Pyrans	Pyranones and derivatives	Meroterpenoids	Tetraketide meroterpenoids	Polyketides|Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006126983
CCMSLIB00000579739	15513	spectra_filtered.mgf	CASMI.mgf	0.972462	1510900.0	0	1.49351	5	0.000289917	194.118	1	temp/spectra_filtered.mgf15513	1	Ethyl-4-dimethylaminobenzoate	LC-ESI	Orbitrap	Commercial	CASMI	CASMI2016	M+H	194.118	0.0	1	N/A	23472	CCOC(=O)C1=CC=C(C=C1)N(C)C	"""InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3"""		1	 Positive	CASMI	194.118	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H15NO2	FZUGPQWGEGAKET-UHFFFAOYSA-N	FZUGPQWGEGAKET	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Phenolic acids (C6-C1)	Shikimic acids and derivatives|Simple phenolic acids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579739
CCMSLIB00012268115	16016	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.971938	4873100.0	0	1.24948	7	0.000518799	415.211	1	temp/spectra_filtered.mgf16016	1	Eplerenone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	415.212	414.204	1	N/A	N/A	COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13	"""InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1"""	JUKPWJGBANNWMW-VWBFHTRKSA-N	1	Positive	PRIVATE-LIB	415.212	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H30O6	JUKPWJGBANNWMW-UHFFFAOYSA-N	JUKPWJGBANNWMW	Lipids and lipid-like molecules	Steroids and steroid derivatives	Steroid lactones	Steroids	Pregnane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268115
CCMSLIB00012257930	5014	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.971565	223400.0	0	0.721154	5	0.000106812	148.112	1	temp/spectra_filtered.mgf5014	1	53214-57-6	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	148.112	165.115	1	N/A	N/A	CNC(C)C(O)c1ccccc1	"""InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3"""	KWGRBVOPPLSCSI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	148.112	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H15NO	KWGRBVOPPLSCSI-UHFFFAOYSA-N	KWGRBVOPPLSCSI	Benzenoids	Benzene and substituted derivatives	Phenylpropanes	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012257930
CCMSLIB00010103189	20483	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.971514	623400.0	0	0.250279	6	0.000183105	731.606	1	temp/spectra_filtered.mgf20483	1	Sphingomyelin (d18:1/18:0) CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M	731.606	0.0	1	N/A	N/A	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	"""InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	731.606	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LKQLRGMMMAHREN-YJFXYUILSA-O	LKQLRGMMMAHREN	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189
CCMSLIB00005730349	2776	spectra_filtered.mgf	MASSBANK.mgf	0.971314	12060000.0	0	3.54262	7	0.000900269	254.124	1	temp/spectra_filtered.mgf2776	1	Massbank:EQ328803 Penciclovir|2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	254.125	0.0	1	39809-25-1	N/A	C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N	1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)	N/A	3	Positive	MASSBANK	254.125	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H15N5O3	JNTOCHDNEULJHD-UHFFFAOYSA-N	JNTOCHDNEULJHD	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	pteridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005730349
CCMSLIB00006679930	1959	spectra_filtered.mgf	MONA.mgf	0.971194	5343800.0	0	0.254207	11	9.15527e-05	360.15	1	temp/spectra_filtered.mgf1959	1	MALTOSE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038753	M+NH4	360.15	0.0	1	N/A	N/A	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O	"""InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1"""	N/A	3	positive	MONA	360.15	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H22O11	GUBGYTABKSRVRQ-QUYVBRFLSA-N	GUBGYTABKSRVRQ	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679930
CCMSLIB00010103189	19191	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.971184	2329300.0	0	0.0834263	8	6.10352e-05	731.606	1	temp/spectra_filtered.mgf19191	1	Sphingomyelin (d18:1/18:0) CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M	731.606	0.0	1	N/A	N/A	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	"""InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	731.606	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LKQLRGMMMAHREN-YJFXYUILSA-O	LKQLRGMMMAHREN	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189
CCMSLIB00003134836	4489	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.970552	448300.0	0	4.98577	7	0.00180054	361.137	1	temp/spectra_filtered.mgf4489	1	Spectral Match to Theobromine from NIST14	ESI	Q-TOF	Isolated	Data from Tie-Jun Ling	Data deposited by TJLing	2M+H	361.135	0.0	1	83670	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	361.135	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134836
CCMSLIB00003136587	20742	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.970213	1505200.0	0	0.833184	7	0.000610352	732.554	1	temp/spectra_filtered.mgf20742	1	Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	732.553	0.0	1	95896563	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	732.553	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136587
CCMSLIB00013012368	8935	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.969969	655400.0	0	0.55806	14	0.000183105	328.111	1	temp/spectra_filtered.mgf8935	1	omeprazole	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	328.111	345.115	1	N/A	N/A	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)	SUBDBMMJDZJVOS-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	328.111	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013012368
CCMSLIB00003137885	5497	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.969612	36620000.0	0	0.0	6	0.0	343.259	1	temp/spectra_filtered.mgf5497	1	Spectral Match to Gabapentin from NIST14	ESI	qTof	Isolated	Data from P. Dorrestein R. Knight	Data deposited by aaksenov	2M+H	343.259	171.126	1	60142963	N/A	C1CCC(CC1)(CC(=O)O)CN	InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)	N/A	3	Positive	GNPS-NIST14-MATCHES	343.259	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H17NO2	UGJMXCAKCUNAIE-UHFFFAOYSA-N	UGJMXCAKCUNAIE	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137885
CCMSLIB00000207406	7747	spectra_filtered.mgf	MASSBANK.mgf	0.96961	3499000.0	0	0.974945	6	0.000213623	219.113	1	temp/spectra_filtered.mgf7747	1	Massbank:EA019509 Primidone|Primaclone|5-ethyl-5-phenyl-1,3-diazinane-4,6-dione	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	219.113	0.0	1	125-33-7	N/A	c1(ccccc1)C2(C(=O)NCNC2=O)CC	1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)	N/A	3	Positive	MASSBANK	219.113	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H14N2O2	DQMZLTXERSFNPB-UHFFFAOYSA-N	DQMZLTXERSFNPB	Organoheterocyclic compounds	Diazines	Pyrimidines and pyrimidine derivatives			Alkaloids|Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207406
CCMSLIB00003135664	23399	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.969487	11592000.0	0	0.300044	6	0.000244141	813.683	1	temp/spectra_filtered.mgf23399	1	Spectral Match to N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	813.683	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	813.683	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135664
CCMSLIB00005735858	7058	spectra_filtered.mgf	MASSBANK.mgf	0.969022	9219100.0	0	0.789019	12	0.000274658	348.101	1	temp/spectra_filtered.mgf7058	1	Massbank:EQ301402 Cefalexin|7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	348.101	0.0	1	105879-42-3	N/A	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O	1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)	N/A	3	Positive	MASSBANK	348.101	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H17N3O4S	ZAIPMKNFIOOWCQ-UHFFFAOYSA-N	ZAIPMKNFIOOWCQ	Organoheterocyclic compounds	Lactams	Beta lactams	β-lactams	Cephalosporins	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735858
CCMSLIB00003135258	18581	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.968974	1252100.0	0	0.0835482	8	6.10352e-05	730.538	1	temp/spectra_filtered.mgf18581	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	730.538	729.531	1	4724963	N/A	CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC	InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	730.538	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	GPWHCUUIQMGELX-VHQDNGOZSA-N	GPWHCUUIQMGELX	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135258
CCMSLIB00003135444	20845	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.968712	49508000.0	0	4.11248	6	0.00323486	786.6	1	temp/spectra_filtered.mgf20845	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	786.597	785.594	1	27098244	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	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/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	786.597	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	FORFDCPQKJHEBF-VPUSDGANSA-N	FORFDCPQKJHEBF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444
CCMSLIB00003138795	19333	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.968485	128249000.0	0	0.0804609	8	6.10352e-05	758.569	1	temp/spectra_filtered.mgf19333	1	Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	758.569	0.0	1	130614061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	758.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795
CCMSLIB00006116314	16474	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.968472	5751300.0	0	0.993991	18	0.000488281	491.233	1	temp/spectra_filtered.mgf16474	1	Glimepiride - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	491.233	0.0	1		N/A	CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C	InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	491.233	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H34N4O5S	WIGIZIANZCJQQY-RUCARUNLSA-N	WIGIZIANZCJQQY	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116314
CCMSLIB00013012368	10381	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.968436	742700.0	0	0.930099	16	0.000305176	328.111	1	temp/spectra_filtered.mgf10381	1	omeprazole	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	328.111	345.115	1	N/A	N/A	COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)	SUBDBMMJDZJVOS-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	328.111	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013012368
CCMSLIB00003136607	6799	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.968067	119400.0	0	0.0	5	0.0	245.186	1	temp/spectra_filtered.mgf6799	1	Spectral Match to Ile-Leu from NIST14	ESI	QQQ	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H	245.186	244.179	1	N/A	N/A	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N	InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	245.186	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H24N2O3	JWBXCSQZLLIOCI-GUBZILKMSA-N	JWBXCSQZLLIOCI	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136607
CCMSLIB00000209097	7337	spectra_filtered.mgf	MASSBANK.mgf	0.967904	6262800.0	0	0.901111	6	0.000198364	220.133	1	temp/spectra_filtered.mgf7337	1	Massbank:EA070111 Ritalinic acid| 2-phenyl-2-(2-piperidinyl)acetic acid	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	220.133	0.0	1	19395-41-6	N/A	c(ccc1C(C(=O)O)C(NCC2)CC2)cc1	1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)	N/A	3	Positive	MASSBANK	220.133	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H17NO2	INGSNVSERUZOAK-UHFFFAOYSA-N	INGSNVSERUZOAK	N/A	N/A	N/A	Lysine alkaloids	Piperidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209097
CCMSLIB00003136543	21938	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.967767	194520000.0	0	0.853531	6	0.000671387	786.598	1	temp/spectra_filtered.mgf21938	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	786.599	785.594	1	27098244	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	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/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	786.599	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	FORFDCPQKJHEBF-VPUSDGANSA-N	FORFDCPQKJHEBF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543
CCMSLIB00003138795	20543	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.967694	156647000.0	0	0.241383	9	0.000183105	758.569	1	temp/spectra_filtered.mgf20543	1	Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	758.569	0.0	1	130614061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	758.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795
CCMSLIB00003136108	18858	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.96753	3352800.0	0	0.16618	10	0.00012207	734.568	1	temp/spectra_filtered.mgf18858	1	Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	734.568	0.0	1	20664022	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	734.568	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136108
CCMSLIB00003137919	16001	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.96737	1095800.0	0	0.561787	12	0.000213623	380.256	1	temp/spectra_filtered.mgf16001	1	Spectral Match to D-erythro-Sphingosine-1-phosphate from NIST14	ESI	qTof	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	380.256	379.249	1	26993306	N/A	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O	InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	380.256	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H38NO5P	DUYSYHSSBDVJSM-KRWOKUGFSA-N	DUYSYHSSBDVJSM	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	Sphingolipids	Sphingoid bases	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137919
CCMSLIB00006117418	4642	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.967111	2021600.0	0	2.97906	12	0.00100708	338.052	1	temp/spectra_filtered.mgf4642	1	Famotidine - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	338.053	0.0	1		N/A	c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	338.053	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H15N7O2S3	XUFQPHANEAPEMJ-UHFFFAOYSA-N	XUFQPHANEAPEMJ	Organoheterocyclic compounds	Azoles	Thiazoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117418
CCMSLIB00003139075	19618	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966992	23355000.0	0	8.72983	10	0.00457764	524.372	1	temp/spectra_filtered.mgf19618	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	524.367	0.0	1	19420576	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	524.367	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139075
CCMSLIB00003138795	23884	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966904	91772000.0	0	2.17244	8	0.00164795	758.571	1	temp/spectra_filtered.mgf23884	1	Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	758.569	0.0	1	130614061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	758.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795
CCMSLIB00003138998	14604	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966886	323800.0	0	3.37894	5	0.00050354	149.023	1	temp/spectra_filtered.mgf14604	1	Spectral Match to Phthalic anhydride from NIST14	ESI	HCD	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H	149.023	0.0	1	85449	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	149.023	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138998
CCMSLIB00003139178	22370	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966695	3659100.0	0	1.55495	7	0.00109863	706.538	1	temp/spectra_filtered.mgf22370	1	Spectral Match to 1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	706.537	705.531	1	69441094	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	706.537	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	UIXXHROAQSBBOV-PSXMRANNSA-N	UIXXHROAQSBBOV	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139178
CCMSLIB00006118480	10327	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.966658	410100.0	0	1.99411	12	0.000518799	260.164	1	temp/spectra_filtered.mgf10327	1	propranolol - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	260.165	0.0	1		N/A	CC(C)NCC(COc1cccc2c1cccc2)O	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	260.165	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H21NO2	AQHHHDLHHXJYJD-UHFFFAOYSA-N	AQHHHDLHHXJYJD	N/A	N/A	N/A	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118480
CCMSLIB00003134571	23642	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966507	9354700.0	0	2.05403	7	0.00158691	772.584	1	temp/spectra_filtered.mgf23642	1	Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	772.586	771.614	1	799268636	N/A	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	772.586	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	DSWOVBIRJNAJAF-NVJOKYTBSA-N	DSWOVBIRJNAJAF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134571
CCMSLIB00003135796	7650	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966423	8152000.0	0	1.12598	5	0.000305176	271.032	1	temp/spectra_filtered.mgf7650	1	Spectral Match to Sulfamethizole from NIST14	ESI	QQQ	Isolated	Data from Lihini Aluwihare	Data deposited by ikoester	M+H	271.032	270.025	1	144821	N/A	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)	N/A	3	Positive	GNPS-NIST14-MATCHES	271.032	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H10N4O2S2	VACCAVUAMIDAGB-UHFFFAOYSA-N	VACCAVUAMIDAGB	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796
CCMSLIB00003138765	18315	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.966326	1326500.0	0	2.08782	7	0.00100708	482.361	1	temp/spectra_filtered.mgf18315	1	Spectral Match to 1-Hexadecyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Piel, Dittmann	Data deposited by eriche	M+H	482.36	481.353	1	52691620	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	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	N/A	3	Positive	GNPS-NIST14-MATCHES	482.36	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	VLBPIWYTPAXCFJ-XMMPIXPASA-N	VLBPIWYTPAXCFJ	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138765
CCMSLIB00012249525	12016	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.966197	36795000.0	0	0.367604	6	0.00012207	332.07	1	temp/spectra_filtered.mgf12016	1	piroxicam	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	332.07	331.063	1	N/A	N/A	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	"""InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)"""	QYSPLQLAKJAUJT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	332.07	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H13N3O4S	QYSPLQLAKJAUJT-UHFFFAOYSA-N	QYSPLQLAKJAUJT	N/A	N/A	N/A	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249525
CCMSLIB00003137017	20655	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.96597	777500.0	0	0.920225	6	0.000671387	729.591	1	temp/spectra_filtered.mgf20655	1	Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	729.59	728.583	1	108392105	N/A	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	729.59	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	NBEADXWAAWCCDG-QDDWGVBQSA-N	NBEADXWAAWCCDG	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137017
CCMSLIB00003140236	23510	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.965956	72694000.0	0	1.63365	7	0.00128174	784.583	1	temp/spectra_filtered.mgf23510	1	Spectral Match to Arachidonoylthio-PC from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	784.584	783.56	1	146797822	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	784.584	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	YDSCLGYBUIDZNF-WWBBCYQPSA-N	YDSCLGYBUIDZNF	Organic nitrogen compounds	Organonitrogen compounds	Quaternary ammonium salts	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140236
CCMSLIB00012271866	14588	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.965873	5036000.0	0	3.96435	6	0.000701904	177.055	1	temp/spectra_filtered.mgf14588	1	L-arginine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+K]+	177.054	174.112	1	N/A	N/A	NC(N)=NCCCC(N)C(=O)O	"""InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1"""	ODKSFYDXXFIFQN-BYPYZUCNSA-N	1	Positive	PRIVATE-LIB	177.054	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H14N4O2	ODKSFYDXXFIFQN-UHFFFAOYSA-N	ODKSFYDXXFIFQN	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012271866
CCMSLIB00003135258	22658	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.965736	7362000.0	0	1.33677	7	0.000976562	730.539	1	temp/spectra_filtered.mgf22658	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	730.538	729.531	1	4724963	N/A	CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC	InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	730.538	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	GPWHCUUIQMGELX-VHQDNGOZSA-N	GPWHCUUIQMGELX	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135258
CCMSLIB00006115545	12813	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.965471	18024000.0	0	1.0471	24	0.000488281	466.316	1	temp/spectra_filtered.mgf12813	1	Glycocholic acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	466.317	0.0	1		N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	466.317	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO6	RFDAIACWWDREDC-FRVQLJSFSA-N	RFDAIACWWDREDC	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115545
CCMSLIB00006116289	13538	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.965194	18920000.0	0	0.478776	15	0.000213623	446.186	1	temp/spectra_filtered.mgf13538	1	Glipizide - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	446.186	0.0	1		N/A	Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3	InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	446.186	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H27N5O4S	ZJJXGWJIGJFDTL-UHFFFAOYSA-N	ZJJXGWJIGJFDTL	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116289
CCMSLIB00003136025	16789	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.96518	6117000.0	0	3.91121	5	0.00119019	304.3	1	temp/spectra_filtered.mgf16789	1	Spectral Match to Benzyldodecyldimethylammonium from NIST14	ESI	QqQ	Isolated	Data from Maria Maansson	Data deposited by marjo	Cat	304.301	0.0	1	10328355	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	304.301	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025
CCMSLIB00012268882	17287	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.965005	1015600.0	0	0.0	5	0.0	267.172	1	temp/spectra_filtered.mgf17287	1	Tetradecanoic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+K]+	267.172	228.209	1	N/A	N/A	CCCCCCCCCCCCCC(=O)O	"""InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)"""	TUNFSRHWOTWDNC-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	267.172	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H28O2	TUNFSRHWOTWDNC-UHFFFAOYSA-N	TUNFSRHWOTWDNC	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Branched fatty acids|Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268882
CCMSLIB00012266385	10076	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.964992	7904000.0	0	0.820015	8	0.000305176	372.159	1	temp/spectra_filtered.mgf10076	1	trazodone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	372.159	371.151	1	N/A	N/A	O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12	"""InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2"""	PHLBKPHSAVXXEF-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	372.159	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H22ClN5O	PHLBKPHSAVXXEF-UHFFFAOYSA-N	PHLBKPHSAVXXEF	Organoheterocyclic compounds	Diazinanes	Piperazines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266385
CCMSLIB00003138526	18101	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.964977	10865900.0	0	7.47808	11	0.00390625	522.356	1	temp/spectra_filtered.mgf18101	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	522.36	0.0	1	19420565	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	522.36	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138526
CCMSLIB00012272281	17584	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.964883	933600.0	0	7.97794	6	0.00259399	325.143	1	temp/spectra_filtered.mgf17584	1	0	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	325.146	648.277	1	N/A	N/A	C[Si](C)(C)C#Cc1c2c(N)ncnn2c(C2(O)OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1	"""InChI=1S/C37H40N4O5Si/c1-47(2,3)20-19-30-21-32(41-33(30)36(38)39-26-40-41)37(42)35(45-24-29-17-11-6-12-18-29)34(44-23-28-15-9-5-10-16-28)31(46-37)25-43-22-27-13-7-4-8-14-27/h4-18,21,26,31,34-35,42H,22-25H2,1-3H3,(H2,38,39,40)/t31-,34-,35-,37?/m1/s1"""	CVRQRPIDQUCUDC-JOZJTFMISA-N	1	Positive	PRIVATE-LIB	325.146	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C4H12Si	CVRQRPIDQUCUDC-UHFFFAOYSA-N	CVRQRPIDQUCUDC	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272281
CCMSLIB00012248096	4444	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.964832	484400.0	0	0.0	5	0.0	255.116	1	temp/spectra_filtered.mgf4444	1	sotalol	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	255.116	272.119	1	N/A	N/A	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1	"""InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3"""	ZBMZVLHSJCTVON-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	255.116	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H20N2O3S	ZBMZVLHSJCTVON-UHFFFAOYSA-N	ZBMZVLHSJCTVON	Benzenoids	Benzene and substituted derivatives	Sulfanilides	Tyrosine alkaloids	Phenylethylamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248096
CCMSLIB00003135444	23581	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.964802	91241000.0	0	3.95729	6	0.00311279	786.6	1	temp/spectra_filtered.mgf23581	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	786.597	785.594	1	27098244	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	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/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	786.597	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	FORFDCPQKJHEBF-VPUSDGANSA-N	FORFDCPQKJHEBF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444
CCMSLIB00003136298	3625	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.964656	409000.0	0	2.04734	5	0.000305176	149.06	1	temp/spectra_filtered.mgf3625	1	Spectral Match to Tropic acid from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H-H2O	149.06	166.063	1	552636	N/A	C1=CC=C(C=C1)C(CO)C(=O)O	InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)	N/A	3	Positive	GNPS-NIST14-MATCHES	149.06	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H10O3	JACRWUWPXAESPB-UHFFFAOYSA-N	JACRWUWPXAESPB	Organic acids and derivatives	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136298
CCMSLIB00012250701	12897	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.96456	8195100.0	0	1.15387	19	0.000488281	423.169	1	temp/spectra_filtered.mgf12897	1	losartan	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	423.169	422.162	1	N/A	N/A	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	"""InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)"""	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	423.169	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H23ClN6O	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	PSIFNNKUMBGKDQ	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250701
CCMSLIB00012282919	13864	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.96441	96410000.0	0	1.22957	11	0.000488281	397.117	1	temp/spectra_filtered.mgf13864	1	ORM-15341	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	397.117	396.11	1	N/A	N/A	CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1	InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1	GMBPVBVTPBWIKC-NSHDSACASA-N	1	Positive	MSNLIB-POSITIVE	397.117	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	GMBPVBVTPBWIKC-NSHDSACASA-N	GMBPVBVTPBWIKC	Organoheterocyclic compounds	Azoles	Pyrazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012282919
CCMSLIB00010103189	21695	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.964291	1020500.0	0	0.0834263	6	6.10352e-05	731.606	1	temp/spectra_filtered.mgf21695	1	Sphingomyelin (d18:1/18:0) CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M	731.606	0.0	1	N/A	N/A	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	"""InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	731.606	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LKQLRGMMMAHREN-YJFXYUILSA-O	LKQLRGMMMAHREN	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189
CCMSLIB00005884030	2527	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.963998	774600.0	0	2.81248	5	0.000793457	282.119	1	temp/spectra_filtered.mgf2527	1	1-METHYLADENOSINE - 30.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	282.12	0.0	1	15763-06-1	N/A	CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N	InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	282.12	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H15N5O4	GFYLSDSUCHVORB-IOSLPCCCSA-N	GFYLSDSUCHVORB	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884030
CCMSLIB00003139673	12494	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.963948	2245400.0	0	17.3245	11	0.00509644	294.17	1	temp/spectra_filtered.mgf12494	1	Spectral Match to Anastrozole from NIST14	ESI	IT-FT/ion trap with FTMS	Isolated	Data from Dorrestein	Data deposited by negarg	M+H	294.175	0.0	1	120511731	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	294.175	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139673
CCMSLIB00006675255	1933	spectra_filtered.mgf	GNPS-NUTRI-METAB-FEM-POS.mgf	0.963862	3857300.0	0	1.70016	5	0.000488281	287.197	1	temp/spectra_filtered.mgf1933	1	proline_betaine	ESI	Orbitrap	Commercial	Ulaszewska	Marynka Ulaszewska	2M+H	287.197	143.095	1	471-87-4	115244.0	C[N+]1(CCCC1C(=O)[O-])C	InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1	N/A	1	Positive	GNPS-NUTRI-METAB-FEM-POS	287.197	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	CMUNUTVVOOHQPW-UHFFFAOYSA-N	CMUNUTVVOOHQPW	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006675255
CCMSLIB00000210299	8712	spectra_filtered.mgf	MASSBANK.mgf	0.963841	31881200.0	0	6.6414	6	0.00180054	271.106	1	temp/spectra_filtered.mgf8712	1	Massbank:EA270110 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine|(5S,6S)-5,6-bis(oxidanyl)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	271.108	0.0	1	58955-93-4	N/A	c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O	1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1	N/A	3	Positive	MASSBANK	271.108	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H14N2O3	PRGQOPPDPVELEG-KBPBESRZSA-N	PRGQOPPDPVELEG	Organoheterocyclic compounds	Benzazepines	Dibenzazepines	Tryptophan alkaloids	Quinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210299
CCMSLIB00003137838	20264	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.963738	8243100.0	0	9.64693	7	0.00720215	746.567	1	temp/spectra_filtered.mgf20264	1	Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	746.574	0.0	1	95403342	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	746.574	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137838
CCMSLIB00003136587	21805	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.963503	8995300.0	0	0.833184	10	0.000610352	732.554	1	temp/spectra_filtered.mgf21805	1	Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	732.553	0.0	1	95896563	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	732.553	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136587
CCMSLIB00000209441	7649	spectra_filtered.mgf	MASSBANK.mgf	0.963181	6122000.0	0	0.808578	8	0.000213623	264.196	1	temp/spectra_filtered.mgf7649	1	Massbank:EA105311 O-desmethylvenlafaxine|Desvenlafaxine|4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	264.196	0.0	1	93413-62-8	N/A	CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O	1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3	N/A	3	Positive	MASSBANK	264.196	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H25NO2	KYYIDSXMWOZKMP-UHFFFAOYSA-N	KYYIDSXMWOZKMP	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209441
CCMSLIB00003134596	22066	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.963147	20951000.0	0	0.851352	7	0.000671387	788.613	1	temp/spectra_filtered.mgf22066	1	Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	788.612	0.0	1	90242345	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	788.612	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134596
CCMSLIB00000207450	7144	spectra_filtered.mgf	MASSBANK.mgf	0.963083	18040000.0	0	5.13614	12	0.00149536	291.143	1	temp/spectra_filtered.mgf7144	1	Massbank:EA019911 Trimethoprim|2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine|5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	291.145	0.0	1	738-70-5	N/A	c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC	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)	N/A	3	Positive	MASSBANK	291.145	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H18N4O3	IEDVJHCEMCRBQM-UHFFFAOYSA-N	IEDVJHCEMCRBQM	Benzenoids	Phenol ethers	Anisoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207450
CCMSLIB00003140236	20477	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.963003	18532300.0	0	3.65627	8	0.00286865	784.581	1	temp/spectra_filtered.mgf20477	1	Spectral Match to Arachidonoylthio-PC from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	784.584	783.56	1	146797822	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	784.584	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	YDSCLGYBUIDZNF-WWBBCYQPSA-N	YDSCLGYBUIDZNF	Organic nitrogen compounds	Organonitrogen compounds	Quaternary ammonium salts	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140236
CCMSLIB00012319539	12187	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.962913	2809400.0	0	0.207473	11	9.15527e-05	441.275	1	temp/spectra_filtered.mgf12187	1	Norverapamil	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	441.275	440.268	1	N/A	N/A	COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1	InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3	UPKQNCPKPOLASS-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	441.275	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	UPKQNCPKPOLASS-UHFFFAOYSA-N	UPKQNCPKPOLASS	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012319539
CCMSLIB00012271901	6502	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.962793	5709000.0	0	0.907764	12	0.000305176	336.184	1	temp/spectra_filtered.mgf6502	1	hydroxychloroquine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	336.184	335.176	1	N/A	N/A	CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	"""InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)"""	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	336.184	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H26ClN3O	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	XXSMGPRMXLTPCZ	Organoheterocyclic compounds	Quinolines and derivatives	Aminoquinolines and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012271901
CCMSLIB00012265926	16204	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.96278	18016000.0	0	0.669511	5	0.000213623	319.073	1	temp/spectra_filtered.mgf16204	1	Fenofibric acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	319.073	318.066	1	N/A	N/A	CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	"""InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)"""	MQOBSOSZFYZQOK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	319.073	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H15ClO4	MQOBSOSZFYZQOK-UHFFFAOYSA-N	MQOBSOSZFYZQOK	Benzenoids	Benzene and substituted derivatives	Benzophenones			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012265926
CCMSLIB00003137788	21921	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.962571	221280000.0	0	2.88892	6	0.00219727	760.583	1	temp/spectra_filtered.mgf21921	1	Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	760.585	759.578	1	59491622	N/A	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	760.585	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	RRVPPYNAZJRZFR-VYOBOKEXSA-N	RRVPPYNAZJRZFR	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137788
CCMSLIB00003135417	19346	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.962431	1435000.0	0	1.46857	8	0.0010376	706.538	1	temp/spectra_filtered.mgf19346	1	Spectral Match to 1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	706.537	0.0	1	69525800	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	706.537	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135417
CCMSLIB00003137788	20452	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.962411	154136000.0	0	3.69139	6	0.00280762	760.582	1	temp/spectra_filtered.mgf20452	1	Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	760.585	759.578	1	59491622	N/A	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	760.585	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	RRVPPYNAZJRZFR-VYOBOKEXSA-N	RRVPPYNAZJRZFR	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137788
CCMSLIB00003139075	18332	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.962313	1927400.0	0	8.61344	10	0.0045166	524.372	1	temp/spectra_filtered.mgf18332	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	524.367	0.0	1	19420576	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	524.367	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139075
CCMSLIB00003138207	22098	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.962247	156410000.0	0	2.71067	8	0.00219727	810.598	1	temp/spectra_filtered.mgf22098	1	Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	810.6	0.0	1	35418598	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	810.6	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138207
CCMSLIB00003134571	22127	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.962035	7950600.0	0	1.97503	7	0.00152588	772.584	1	temp/spectra_filtered.mgf22127	1	Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	772.586	771.614	1	799268636	N/A	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	772.586	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	DSWOVBIRJNAJAF-NVJOKYTBSA-N	DSWOVBIRJNAJAF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134571
CCMSLIB00003137229	22089	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961949	66549000.0	0	5.22554	10	0.00408936	782.567	1	temp/spectra_filtered.mgf22089	1	Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from James McKerrow	Data deposited by lamccall	M+H	782.571	0.0	1	998061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	782.571	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137229
CCMSLIB00003136587	19011	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961939	31831000.0	0	6.83211	10	0.00500488	732.548	1	temp/spectra_filtered.mgf19011	1	Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	732.553	0.0	1	95896563	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	732.553	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136587
CCMSLIB00005885094	2561	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.961936	56400000.0	0	1.17323	6	0.000213623	182.081	1	temp/spectra_filtered.mgf2561	1	Tyrosine - 50.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	182.081	0.0	1	60-18-4	N/A	N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	182.081	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H11NO3	OUYCCCASQSFEME-QMMMGPOBSA-N	OUYCCCASQSFEME	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885094
CCMSLIB00003138795	22221	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961912	96453000.0	0	0.88507	8	0.000671387	758.568	1	temp/spectra_filtered.mgf22221	1	Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	758.569	0.0	1	130614061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	758.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795
CCMSLIB00003136587	19769	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961786	26592000.0	0	0.583229	11	0.000427246	732.553	1	temp/spectra_filtered.mgf19769	1	Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	732.553	0.0	1	95896563	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	732.553	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136587
CCMSLIB00000842020	16070	spectra_filtered.mgf	MASSBANKEU.mgf	0.961682	2353800.0	0	1.05871	8	0.000305176	288.253	1	temp/spectra_filtered.mgf16070	1	MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	288.253	0.0	1	120-40-1	N/A	CCCCCCCCCCCC(=O)N(CCO)CCO	1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3	N/A	3	Positive	MASSBANKEU	288.253	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H33NO3	AOMUHOFOVNGZAN-UHFFFAOYSA-N	AOMUHOFOVNGZAN	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	N-acyl ethanolamines (endocannabinoids)	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020
CCMSLIB00003134771	23660	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961284	3407600.0	0	22.7271	6	0.0169678	746.605	1	temp/spectra_filtered.mgf23660	1	Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	746.588	745.599	1	95403342	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	746.588	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	SIEDNCDNGMIKST-IYEJTHTFSA-N	SIEDNCDNGMIKST	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134771
CCMSLIB00005776243	14137	spectra_filtered.mgf	MASSBANK.mgf	0.961268	2121000.0	0	1.78271	5	0.000411987	231.102	1	temp/spectra_filtered.mgf14137	1	Massbank:AU265102 Naproxen|2-(6-Methoxy-2-naphthyl)propionic acid|2-(6-methoxynaphthalen-2-yl)propanoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	231.102	0.0	1	26159-31-9	N/A	COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O	1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)	N/A	3	Positive	MASSBANK	231.102	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H14O3	CMWTZPSULFXXJA-UHFFFAOYSA-N	CMWTZPSULFXXJA	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776243
CCMSLIB00003136587	23989	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961165	5474100.0	0	1.66637	7	0.0012207	732.554	1	temp/spectra_filtered.mgf23989	1	Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	732.553	0.0	1	95896563	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	732.553	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136587
CCMSLIB00003138207	23717	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961097	182570000.0	0	2.56007	9	0.0020752	810.598	1	temp/spectra_filtered.mgf23717	1	Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	810.6	0.0	1	35418598	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	810.6	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138207
CCMSLIB00003140236	21993	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.961086	159377000.0	0	0.77793	7	0.000610352	784.583	1	temp/spectra_filtered.mgf21993	1	Spectral Match to Arachidonoylthio-PC from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	784.584	783.56	1	146797822	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	784.584	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	YDSCLGYBUIDZNF-WWBBCYQPSA-N	YDSCLGYBUIDZNF	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140236
CCMSLIB00012247743	14371	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.960711	859400.0	0	0.0	5	0.0	374.024	1	temp/spectra_filtered.mgf14371	1	meloxicam	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	374.024	351.035	1	N/A	N/A	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1	"""InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)"""	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	374.024	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H13N3O4S2	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	ZRVUJXDFFKFLMG	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247743
CCMSLIB00003135495	11240	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.960148	1012100.0	0	3.20357	7	0.000701904	219.102	1	temp/spectra_filtered.mgf11240	1	Spectral Match to Carboxyibuprofen from NIST14	ESI	HCD	Isolated	Data from P. Dorrestein R. Knight	Data deposited by aaksenov	M+H-H2O	219.101	0.0	1	15935543	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	219.101	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135495
CCMSLIB00003137017	21867	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.959691	2341200.0	0	0.920225	6	0.000671387	729.591	1	temp/spectra_filtered.mgf21867	1	Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	729.59	728.583	1	108392105	N/A	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	729.59	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	NBEADXWAAWCCDG-QDDWGVBQSA-N	NBEADXWAAWCCDG	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137017
CCMSLIB00003137017	23443	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.959549	1457500.0	0	0.752911	6	0.000549316	729.591	1	temp/spectra_filtered.mgf23443	1	Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	729.59	728.583	1	108392105	N/A	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	729.59	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	NBEADXWAAWCCDG-QDDWGVBQSA-N	NBEADXWAAWCCDG	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137017
CCMSLIB00005733092	4344	spectra_filtered.mgf	MASSBANK.mgf	0.959114	4097600.0	0	0.583491	16	0.000213623	366.112	1	temp/spectra_filtered.mgf4344	1	Massbank:EQ308302 Amoxicillin|Amoxicillin anhydrous|(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	366.112	0.0	1	26787-78-0	N/A	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O	1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1	N/A	3	Positive	MASSBANK	366.112	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H19N3O5S	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	LSQZJLSUYDQPKJ	Organoheterocyclic compounds	Lactams	Beta lactams	β-lactams	Penicillins	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733092
CCMSLIB00010012992	9389	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.959026	176000.0	0	0.439311	7	0.000106812	243.134	1	temp/spectra_filtered.mgf9389	1	Putative Lys-C6:1	LC-ESI	qTof	Lysate	Dorrestein	Pieter Dorrestein	M+H	243.134	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	243.134	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012992
CCMSLIB00011428615	10676	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.958966	11603000.0	0	1.53975	11	0.000488281	317.118	1	temp/spectra_filtered.mgf10676	1	Sulfadimethoxine-d6	LC-ESI	Orbitrap	Commercial	Lihini Aluwihare	Irina Koester	M+H	317.118	316.37	1	73068-02-7	71312411	COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC	InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/i1D3,2D3	 	3	Positive	GNPS-LIBRARY	317.118	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H14N4O4S	ZZORFUFYDOWNEF-UHFFFAOYSA-N	ZZORFUFYDOWNEF	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011428615
CCMSLIB00003135031	23745	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.958767	7274800.0	0	0.0830898	9	6.10352e-05	734.569	1	temp/spectra_filtered.mgf23745	1	Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	734.569	0.0	1	76343221	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	734.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135031
CCMSLIB00003134771	21693	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.958564	4662600.0	0	23.4629	6	0.0175171	746.606	1	temp/spectra_filtered.mgf21693	1	Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	746.588	745.599	1	95403342	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	746.588	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	SIEDNCDNGMIKST-IYEJTHTFSA-N	SIEDNCDNGMIKST	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134771
CCMSLIB00006116343	10010	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.958538	43390000.0	0	0.0	8	0.0	447.214	1	temp/spectra_filtered.mgf10010	1	Olmesartan medoxomil - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	Unknown	447.214	0.0	1		N/A	CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O	InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	447.214	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C29H30N6O6	UQGKUQLKSCSZGY-UHFFFAOYSA-N	UQGKUQLKSCSZGY	Benzenoids	Benzene and substituted derivatives	Biphenyls and derivatives			Alkaloids|Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116343
CCMSLIB00000579488	4657	spectra_filtered.mgf	CASMI.mgf	0.958481	19230000.0	0	2.0068	5	0.000305176	152.071	1	temp/spectra_filtered.mgf4657	1	4-Acetamidophenol	LC-ESI	Orbitrap	Commercial	CASMI	CASMI2016	M+H	152.071	0.0	1	N/A	2759291	CC(=O)NC1=CC=C(O)C=C1	"""InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)"""	N/A	1	 Positive	CASMI	152.071	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H9NO2	RZVAJINKPMORJF-UHFFFAOYSA-N	RZVAJINKPMORJF	N/A	N/A	N/A	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579488
CCMSLIB00003138207	20690	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.958432	99317000.0	0	1.9577	8	0.00158691	810.598	1	temp/spectra_filtered.mgf20690	1	Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	810.6	0.0	1	35418598	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	810.6	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138207
CCMSLIB00010114544	8455	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.958341	187300.0	0	0.0	5	0.0	135.117	1	temp/spectra_filtered.mgf8455	1	CARVEOL CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H-H2O	135.117	0.0	1	N/A	N/A	C=C(C)C1CC=C(C)C(O)C1	"""InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3"""	N/A	3	Positive	BERKELEY-LAB	135.117	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	BAVONGHXFVOKBV-UHFFFAOYSA-N	BAVONGHXFVOKBV	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114544
CCMSLIB00000207247	8229	spectra_filtered.mgf	MASSBANK.mgf	0.958238	5270000.0	0	1.47928	12	0.000396729	268.191	1	temp/spectra_filtered.mgf8229	1	Massbank:EA017204 Metoprolol|1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	268.191	0.0	1	37350-58-6	N/A	COCCC1=CC=C(OCC(O)CNC(C)C)C=C1	1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3	N/A	3	Positive	MASSBANK	268.191	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H25NO3	IUBSYMUCCVWXPE-UHFFFAOYSA-N	IUBSYMUCCVWXPE	Benzenoids	Phenols	Tyrosols and derivatives	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207247
CCMSLIB00010114581	16231	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.958226	55654000.0	0	1.56419	5	0.000305176	195.102	1	temp/spectra_filtered.mgf16231	1	"""(1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one CollisionEnergy:102040"""	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	195.102	0.0	1	N/A	N/A	CC1C=CCC2C3COC(O3)C(=O)C12	"""InChI=1S/C11H14O3/c1-6-3-2-4-7-8-5-13-11(14-8)10(12)9(6)7/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8-,9-,11-/m1/s1"""	N/A	3	Positive	BERKELEY-LAB	195.102	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C11H14O3	AQERSWBBCICMMF-UHFFFAOYSA-N	AQERSWBBCICMMF	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114581
CCMSLIB00010103189	23391	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.95797	1018300.0	0	0.0	7	0.0	731.606	1	temp/spectra_filtered.mgf23391	1	Sphingomyelin (d18:1/18:0) CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M	731.606	0.0	1	N/A	N/A	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	"""InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	731.606	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LKQLRGMMMAHREN-YJFXYUILSA-O	LKQLRGMMMAHREN	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189
CCMSLIB00012273242	19846	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.95785	1843100.0	0	7.4168	11	0.00299072	403.233	1	temp/spectra_filtered.mgf19846	1	SCHEMBL658597	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	403.236	380.246	1	N/A	N/A	COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1	"""InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3"""	BBLZNCBOMKSSDU-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	403.236	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H32N2O2	BBLZNCBOMKSSDU-UHFFFAOYSA-N	BBLZNCBOMKSSDU	Organoheterocyclic compounds	Diazinanes	Piperazines	Tryptophan alkaloids	Quinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012273242
CCMSLIB00012249728	8978	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.957693	1205700.0	0	0.0	8	0.0	408.125	1	temp/spectra_filtered.mgf8978	1	Sitagliptin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	408.125	407.118	1	N/A	N/A	NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	"""InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1"""	MFFMDFFZMYYVKS-SECBINFHSA-N	1	Positive	PRIVATE-LIB	408.125	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H15F6N5O	MFFMDFFZMYYVKS-UHFFFAOYSA-N	MFFMDFFZMYYVKS	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249728
CCMSLIB00003139216	15404	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.957512	763000.0	0	0.437653	8	9.15527e-05	209.19	1	temp/spectra_filtered.mgf15404	1	Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14	ESI	Ion Trap	Isolated	Data from Lihini Aluwihare	Data deposited by daniel	M+H-H2O	209.19	226.193	1	126863	N/A	CC(C)CC(C)(C#CC(C)(CC(C)C)O)O	InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3	N/A	3	Positive	GNPS-NIST14-MATCHES	209.19	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LXOFYPKXCSULTL-UHFFFAOYSA-N	LXOFYPKXCSULTL	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139216
CCMSLIB00005734835	4191	spectra_filtered.mgf	MASSBANK.mgf	0.95728	7172800.0	0	0.0	5	0.0	248.05	1	temp/spectra_filtered.mgf4191	1	Massbank:EQ310602 Emtricitabine|4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	248.05	0.0	1	143491-57-0	N/A	FC=1\C(=N/C(=O)N(C=1)[C@H]2O[C@H](SC2)CO)\N	1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1	N/A	3	Positive	MASSBANK	248.05	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C8H10FN3O3S	XQSPYNMVSIKCOC-NTSWFWBYSA-N	XQSPYNMVSIKCOC	Nucleosides, nucleotides, and analogues	Nucleoside and nucleotide analogues	3'-thia pyrimidine nucleosides	Nucleosides	Pyrimidine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734835
CCMSLIB00005738620	4457	spectra_filtered.mgf	MASSBANK.mgf	0.957084	292500.0	0	0.0	7	0.0	312.13	1	temp/spectra_filtered.mgf4457	1	Massbank:RP031103 N2_N2-Dimethylguanosine|N,N-Dimethylguanosine|9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one	ESI	qTof	Isolated	Massbank	Massbank	M+H	312.13	0.0	1	2140-67-2	N/A	CN(C)c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1	N/A	3	Positive	MASSBANK	312.13	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H17N5O5	RSPURTUNRHNVGF-IOSLPCCCSA-N	RSPURTUNRHNVGF	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738620
CCMSLIB00006675248	1770	spectra_filtered.mgf	GNPS-NUTRI-METAB-FEM-POS.mgf	0.957038	3430000.0	0	0.0	5	0.0	144.102	1	temp/spectra_filtered.mgf1770	1	proline_betaine	ESI	Orbitrap	Commercial	Ulaszewska	Marynka Ulaszewska	M+H	144.102	143.095	1	471-87-4	115244.0	C[N+]1(CCCC1C(=O)[O-])C	InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1	N/A	1	Positive	GNPS-NUTRI-METAB-FEM-POS	144.102	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	CMUNUTVVOOHQPW-UHFFFAOYSA-N	CMUNUTVVOOHQPW	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006675248
CCMSLIB00003137229	20764	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.956994	216280000.0	0	4.28962	10	0.00335693	782.568	1	temp/spectra_filtered.mgf20764	1	Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from James McKerrow	Data deposited by lamccall	M+H	782.571	0.0	1	998061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	782.571	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137229
CCMSLIB00012249320	18499	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.956518	10500400.0	0	6.16151	14	0.00250244	406.138	1	temp/spectra_filtered.mgf18499	1	VERALIPRIDE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	406.141	383.151	1	N/A	N/A	C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1	"""InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)"""	RYJXBGGBZJGVQF-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	406.141	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H25N3O5S	RYJXBGGBZJGVQF-UHFFFAOYSA-N	RYJXBGGBZJGVQF	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249320
CCMSLIB00003135258	20711	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.956407	897200.0	0	1.08613	6	0.000793457	730.539	1	temp/spectra_filtered.mgf20711	1	Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	730.538	729.531	1	4724963	N/A	CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC	InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	730.538	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	GPWHCUUIQMGELX-VHQDNGOZSA-N	GPWHCUUIQMGELX	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135258
CCMSLIB00003136372	21174	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.956374	786700.0	0	5.44112	7	0.0027771	510.388	1	temp/spectra_filtered.mgf21174	1	Spectral Match to Lyso-PAF C-18 from NIST14	ESI	Q-TOF	Isolated	Data from Piel, Dittmann	Data deposited by eriche	M+H	510.391	0.0	1	74430890	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	510.391	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136372
CCMSLIB00003135031	21484	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.956256	29985000.0	0	0.0830898	10	6.10352e-05	734.569	1	temp/spectra_filtered.mgf21484	1	Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	734.569	0.0	1	76343221	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	734.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135031
CCMSLIB00010142637	9097	spectra_filtered.mgf	MCE-DRUG.mgf	0.956253	4237000.0	0	2.03323	6	0.000488281	240.15	1	temp/spectra_filtered.mgf9097	1	"""1,3-Di-o-tolylguanidine"""	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	240.15	239.142	1	N/A	N/A	Cc1ccccc1N=C(N)Nc1ccccc1C	"""InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)"""	OPNUROKCUBTKLF-UHFFFAOYSA-N	3	Positive	MCE-DRUG	240.15	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H17N3	OPNUROKCUBTKLF-UHFFFAOYSA-N	OPNUROKCUBTKLF	Benzenoids	Benzene and substituted derivatives	Toluenes				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142637
CCMSLIB00003140182	10179	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.956222	647500.0	0	22.639	10	0.00869751	384.173	1	temp/spectra_filtered.mgf10179	1	Spectral Match to Quetiapine from NIST14	LC-ESI	qTof	Isolated	Data from Dorrestein	Data deposited by negarg	M+H	384.182	0.0	1	111974697	N/A	OCCOCCN1CCN(C2=NC3=CC=CC=C3SC4=CC=CC=C42)CC1	InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2	N/A	3	Positive	GNPS-NIST14-MATCHES	384.182	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C21H25N3O2S	URKOMYMAXPYINW-UHFFFAOYSA-N	URKOMYMAXPYINW	Organoheterocyclic compounds	Benzothiazepines	Dibenzothiazepines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140182
CCMSLIB00012273044	12347	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.955947	51394000.0	0	1.18227	12	0.000610352	258.126	2	temp/spectra_filtered.mgf12347	1	Telmisartan	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	258.126	514.237	2	N/A	N/A	CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	"""InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)"""	RMMXLENWKUUMAY-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	258.126	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C33H30N4O2	RMMXLENWKUUMAY-UHFFFAOYSA-N	RMMXLENWKUUMAY	Benzenoids	Benzene and substituted derivatives	Biphenyls and derivatives	Anthranilic acid alkaloids	Phenazine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012273044
CCMSLIB00012266515	17881	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.955916	10347900.0	0	1.34847	8	0.000396729	294.206	1	temp/spectra_filtered.mgf17881	1	cyclandelate	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	294.206	276.173	1	N/A	N/A	CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1	"""InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3"""	WZHCOOQXZCIUNC-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	294.206	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H24O3	WZHCOOQXZCIUNC-UHFFFAOYSA-N	WZHCOOQXZCIUNC	N/A	N/A	N/A	Monoterpenoids	Carane monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266515
CCMSLIB00012247865	20310	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.95572	12751300.0	0	9.15236	15	0.00439453	480.157	1	temp/spectra_filtered.mgf20310	1	NIP-142	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+K]+	480.153	441.19	1	N/A	N/A	COc1ccc(CC(=O)Nc2c([N+](=O)[O-])cc3OC(C)(C)C(O)C(NC4CC4)c3c2)cc1	"""InChI=1S/C23H27N3O6/c1-23(2)22(28)21(24-14-6-7-14)16-11-17(18(26(29)30)12-19(16)32-23)25-20(27)10-13-4-8-15(31-3)9-5-13/h4-5,8-9,11-12,14,21-22,24,28H,6-7,10H2,1-3H3,(H,25,27)/t21-,22+/m0/s1"""	HWADWMAQVCHLHJ-FCHUYYIVSA-N	1	Positive	PRIVATE-LIB	480.153	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	HWADWMAQVCHLHJ-UHFFFAOYSA-N	HWADWMAQVCHLHJ	Organoheterocyclic compounds	Benzopyrans	1-benzopyrans	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247865
CCMSLIB00000579680	11550	spectra_filtered.mgf	CASMI.mgf	0.955617	12127600.0	0	1.43157	9	0.000396729	277.128	1	temp/spectra_filtered.mgf11550	1	0055_Triethylcitrate	LC-ESI	Orbitrap	Commercial	CASMI	CASMI2016	M+H	277.128	0.0	1	N/A	5281708	CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	"""InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3"""	N/A	1	 Positive	CASMI	277.128	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H20O7	DOOTYTYQINUNNV-UHFFFAOYSA-N	DOOTYTYQINUNNV	Organic acids and derivatives	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	Fatty esters	Wax monoesters	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579680
CCMSLIB00012272199	17211	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.955267	1257000.0	0	6.43496	11	0.00210571	327.228	1	temp/spectra_filtered.mgf17211	1	YM17E	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	327.23	652.446	1	N/A	N/A	CN(C)c1ccc(NC(=O)N(Cc2cc(CN(C(=O)Nc3ccc(N(C)C)cc3)C3CCCCCC3)ccc2)C2CCCCCC2)cc1	"""InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)"""	LZQSLXDZJBXHRS-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	327.23	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C40H56N6O2	LZQSLXDZJBXHRS-UHFFFAOYSA-N	LZQSLXDZJBXHRS	Benzenoids	Benzene and substituted derivatives	N-phenylureas				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272199
CCMSLIB00012266314	12015	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.954972	1780300.0	0	0.325362	5	0.00012207	375.183	1	temp/spectra_filtered.mgf12015	1	hydroxyzine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	375.183	374.176	1	N/A	N/A	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	"""InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2"""	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	375.183	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H27ClN2O2	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	ZQDWXGKKHFNSQK	Benzenoids	Benzene and substituted derivatives	Diphenylmethanes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266314
CCMSLIB00003137229	23848	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.954857	154458000.0	0	5.45952	9	0.00427246	782.567	1	temp/spectra_filtered.mgf23848	1	Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from James McKerrow	Data deposited by lamccall	M+H	782.571	0.0	1	998061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	782.571	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137229
CCMSLIB00000007146	4659	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.954732	300900.0	0	2.55437	8	0.00050354	197.128	1	temp/spectra_filtered.mgf4659	1	cyclo(L-Val-L-Pro)	DI-ESI	qTof	Isolated	Keyzers	R Keyzers	M+H	197.129	196.121	1	285-40-2	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	197.129	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze	Peptide[Chemical Family]	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000007146
CCMSLIB00003137838	19034	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.954688	7092500.0	0	10.5462	8	0.00787354	746.566	1	temp/spectra_filtered.mgf19034	1	Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	746.574	0.0	1	95403342	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	746.574	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137838
CCMSLIB00003134614	6243	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.954548	649800.0	0	0.431077	7	0.00012207	283.175	1	temp/spectra_filtered.mgf6243	1	Spectral Match to Hexaethylene glycol from NIST14	ESI	qTof	Isolated	Data from Rob Knight 	Data deposited by amelnik	M+H	283.175	282.168	1	2615158	N/A	C(COCCOCCOCCOCCOCCO)O	InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2	N/A	3	Positive	GNPS-NIST14-MATCHES	283.175	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H26O7	IIRDTKBZINWQAW-UHFFFAOYSA-N	IIRDTKBZINWQAW	N/A	N/A	N/A	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134614
CCMSLIB00007784668	16411	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.954349	267400.0	0	1.47139	11	0.000579834	394.072	1	temp/spectra_filtered.mgf16411	1	Ulbactin F	LC-ESI	Orbitrap	Isolated	Daniel Petras	Daniel Petras	M+H	394.071	0.0	1	 	 	CN1C2CSC1C3CSC(N3C2=O)C4CSC(=N4)C5=CC=CC=C5O	InChI=1S/C17H19N3O2S3/c1-19-11-7-25-17(19)12-8-24-16(20(12)15(11)22)10-6-23-14(18-10)9-4-2-3-5-13(9)21/h2-5,10-12,16-17,21H,6-8H2,1H3	 	3	Positive	GNPS-LIBRARY	394.071	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H19N3O2S3	KDVBIWXQJGCQHY-UHFFFAOYSA-N	KDVBIWXQJGCQHY	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Serine alkaloids	Thiazole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00007784668
CCMSLIB00012287370	9626	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.954324	5201000.0	0	0.0	12	0.0	330.127	1	temp/spectra_filtered.mgf9626	1	UFIPRAZOLE	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	330.127	329.12	1	N/A	N/A	COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2	InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)	XURCIPRUUASYLR-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	330.127	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H19N3O2S	XURCIPRUUASYLR-UHFFFAOYSA-N	XURCIPRUUASYLR	N/A	N/A	N/A	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012287370
CCMSLIB00003137788	23672	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.9543	129569000.0	0	0.320991	6	0.000244141	760.585	1	temp/spectra_filtered.mgf23672	1	Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	760.585	759.578	1	59491622	N/A	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	760.585	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	RRVPPYNAZJRZFR-VYOBOKEXSA-N	RRVPPYNAZJRZFR	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137788
CCMSLIB00003139101	23427	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.954245	1136800.0	0	8.97903	5	0.00732422	815.696	1	temp/spectra_filtered.mgf23427	1	Spectral Match to N-Tetracosanoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	815.703	0.0	1	60037607	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	815.703	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139101
CCMSLIB00003139168	5320	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.953272	8473100.0	0	3.16421	6	0.000595093	188.071	1	temp/spectra_filtered.mgf5320	1	Spectral Match to Abrine from NIST14	ESI	QqQ	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H-CH3NH2	188.07	0.0	1	526318	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	188.07	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139168
CCMSLIB00005884662	3151	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.952956	9984000.0	0	1.36694	9	211.084	212.092	2	temp/spectra_filtered.mgf3151	1	3-METHOXY-L-TYROSINE - 50.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	212.092	0.0	1	300-48-1	N/A	COC1=CC(CC(N)C(O)=O)=CC=C1O	InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)	N/A	1	Positive	GNPS-LIBRARY	212.092	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H13NO4	PFDUUKDQEHURQC-UHFFFAOYSA-N	PFDUUKDQEHURQC	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Tyrosine alkaloids	Phenylethylamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884662
CCMSLIB00012261584	18235	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.952945	10286300.0	0	3.8975	5	0.00140381	360.181	1	temp/spectra_filtered.mgf18235	1	Finerenone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+NH4]+	360.182	378.169	1	N/A	N/A	CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2	"""InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1"""	BTBHLEZXCOBLCY-QGZVFWFLSA-N	1	Positive	PRIVATE-LIB	360.182	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	BTBHLEZXCOBLCY-UHFFFAOYSA-N	BTBHLEZXCOBLCY	Organoheterocyclic compounds	Diazanaphthalenes	Naphthyridines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261584
CCMSLIB00003137346	7585	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.952855	14844500.0	0	2.41921	6	0.000701904	290.139	1	temp/spectra_filtered.mgf7585	1	Spectral Match to Benzoylecgonine from NIST14	APCI	QQQ	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	290.138	289.131	1	519095	N/A	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	290.138	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H19NO4	GVGYEFKIHJTNQZ-RFQIPJPRSA-N	GVGYEFKIHJTNQZ	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Ornithine alkaloids	Tropane alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137346
CCMSLIB00003136365	1642	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.952801	2499900.0	0	2.86762	5	0.00109863	383.116	1	temp/spectra_filtered.mgf1642	1	Spectral Match to .beta.-D-Glucose from NIST14	ESI	QQQ	Isolated	Data from Edlund, McLean, Dorrestein	Data deposited by aedlund	2M+Na	383.117	180.063	1	492615	N/A	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	383.117	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C6H12O6	WQZGKKKJIJFFOK-VFUOTHLCSA-N	WQZGKKKJIJFFOK	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides|Flavonoids	Disaccharides|Flavones|Monosaccharides|Polysaccharides	Carbohydrates|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365
CCMSLIB00012268387	12508	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.952352	81510000.0	0	0.426581	9	0.000183105	429.24	1	temp/spectra_filtered.mgf12508	1	irbesartan	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	429.24	428.232	1	N/A	N/A	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	"""InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)"""	YOSHYTLCDANDAN-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	429.24	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H28N6O	YOSHYTLCDANDAN-UHFFFAOYSA-N	YOSHYTLCDANDAN	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268387
CCMSLIB00005733652	6177	spectra_filtered.mgf	MASSBANK.mgf	0.952283	2796800.0	0	1.80057	5	0.000488281	271.181	1	temp/spectra_filtered.mgf6177	1	Massbank:EQ301803 Doxylamine|N,N-dimethyl-2-(1-phenyl-1-pyridin-2-yl-ethoxy)ethanamine	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	271.181	0.0	1	469-21-6	N/A	CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C	1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3	N/A	3	Positive	MASSBANK	271.181	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H22N2O	HCFDWZZGGLSKEP-UHFFFAOYSA-N	HCFDWZZGGLSKEP	Benzenoids	Benzene and substituted derivatives	Benzylethers	Tyrosine alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733652
CCMSLIB00000579705	12852	spectra_filtered.mgf	CASMI.mgf	0.952271	747400.0	0	0.0	7	0.0	306.081	1	temp/spectra_filtered.mgf12852	1	2573_Sertraline	LC-ESI	Orbitrap	Commercial	CASMI	CASMI2016	M+H	306.081	0.0	1	N/A	3374	CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2	"""InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1"""	N/A	1	 Positive	CASMI	306.081	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H17Cl2N	VGKDLMBJGBXTGI-SJCJKPOMSA-N	VGKDLMBJGBXTGI	Benzenoids	Tetralins	Tametralines			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579705
CCMSLIB00012248455	15002	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.952062	137773000.0	0	1.88884	15	0.000823975	436.233	1	temp/spectra_filtered.mgf15002	1	valsartan	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	436.234	435.227	1	N/A	N/A	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C	"""InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1"""	ACWBQPMHZXGDFX-QFIPXVFZSA-N	1	Positive	PRIVATE-LIB	436.234	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H29N5O3	ACWBQPMHZXGDFX-UHFFFAOYSA-N	ACWBQPMHZXGDFX	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248455
CCMSLIB00003138233	20973	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.95199	1245400.0	0	3.4237	6	0.00262451	766.574	1	temp/spectra_filtered.mgf20973	1	Spectral Match to Eicosapentaenoyl PAF C-16 from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	766.571	0.0	1	132196282	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	766.571	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138233
CCMSLIB00000566778	14256	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.951767	1180500.0	0	29.8312	7	0.00811768	272.128	1	temp/spectra_filtered.mgf14256	1	Piperyline	LC-ESI	qTof	Lysate	PDorrestein	AMelnik	M+H	272.12	271.121	0	 	 	O=C(N1CCCC1)/C=C/C=C/C2=CC=C3OCOC3=C2	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+	 	3	Positive	GNPS-LIBRARY	272.12	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H17NO3	GQIJYUMTOUBHSH-IJIVKGSJSA-N	GQIJYUMTOUBHSH	N/A	N/A	N/A	Lysine alkaloids	Piperidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000566778
CCMSLIB00005726326	5547	spectra_filtered.mgf	MASSBANK.mgf	0.951691	349600.0	0	1.98008	6	0.000305176	154.123	1	temp/spectra_filtered.mgf5547	1	Massbank: Gabapentin-lactam|2-azaspiro[4.5]decan-3-one	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	154.123	0.0	1	64744-50-9	N/A	O=C1CC2(CN1)CCCCC2	1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)	N/A	3	Positive	MASSBANK	154.123	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H15NO	JAWPQJDOQPSNIQ-UHFFFAOYSA-N	JAWPQJDOQPSNIQ	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726326
CCMSLIB00012260692	6268	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.95124	17370000.0	0	1.03143	5	0.000213623	207.113	1	temp/spectra_filtered.mgf6268	1	2-Ethyl-2-phenylmalonamide	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	207.113	206.106	1	N/A	N/A	CCC(C(N)=O)(C(N)=O)c1ccccc1	"""InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)"""	JFZHPFOXAAIUMB-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	207.113	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H14N2O2	JFZHPFOXAAIUMB-UHFFFAOYSA-N	JFZHPFOXAAIUMB	Benzenoids	Benzene and substituted derivatives	Phenylacetamides	Peptide alkaloids	Simple amide alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012260692
CCMSLIB00012248461	15458	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.95112	4278000.0	0	0.641036	11	0.000366211	571.28	1	temp/spectra_filtered.mgf15458	1	piperine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M+H]+	571.28	285.137	1	N/A	N/A	O=C(C=CC=Cc1cc2c(cc1)OCO2)N1CCCCC1	"""InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+"""	MXXWOMGUGJBKIW-YPCIICBESA-N	1	Positive	PRIVATE-LIB	571.28	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H19NO3	MXXWOMGUGJBKIW-UHFFFAOYSA-N	MXXWOMGUGJBKIW	N/A	N/A	N/A	Lysine alkaloids	Piperidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248461
CCMSLIB00012269166	8102	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.951023	2709000.0	0	1.28172	11	0.000305176	238.099	1	temp/spectra_filtered.mgf8102	1	Radafaxine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	238.099	255.103	1	N/A	N/A	CC1NC(C)(C)COC1(O)c1cc(Cl)ccc1	"""InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1"""	RCOBKSKAZMVBHT-TVQRCGJNSA-N	1	Positive	PRIVATE-LIB	238.099	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C13H18ClNO2	RCOBKSKAZMVBHT-UHFFFAOYSA-N	RCOBKSKAZMVBHT	Organoheterocyclic compounds	Oxazinanes	Morpholines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269166
CCMSLIB00003137838	23578	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.95099	4813100.0	0	7.19432	8	0.00537109	746.569	1	temp/spectra_filtered.mgf23578	1	Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	746.574	0.0	1	95403342	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	746.574	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137838
CCMSLIB00012271270	11380	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.950892	1339900.0	0	5.29246	11	0.00219727	415.171	1	temp/spectra_filtered.mgf11380	1	diltiazem	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	415.169	414.161	1	N/A	N/A	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1	"""InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1"""	HSUGRBWQSSZJOP-RTWAWAEBSA-N	1	Positive	PRIVATE-LIB	415.169	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H26N2O4S	HSUGRBWQSSZJOP-UHFFFAOYSA-N	HSUGRBWQSSZJOP	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012271270
CCMSLIB00012259985	16011	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.950632	15715300.0	0	7.41343	7	0.00320435	432.238	1	temp/spectra_filtered.mgf16011	1	Ingavirin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+NH4]+	432.235	225.111	1	N/A	N/A	O=C(O)CCCC(=O)NCCc1cnc[nH]1	"""InChI=1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)"""	KZIMLUFVKJLCCH-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	432.235	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H15N3O3	KZIMLUFVKJLCCH-UHFFFAOYSA-N	KZIMLUFVKJLCCH	Organoheterocyclic compounds	Azoles	Imidazoles	Histidine alkaloids	Imidazole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012259985
CCMSLIB00012879393	6423	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.950431	4046000.0	0	0.620647	6	0.000106812	172.097	1	temp/spectra_filtered.mgf6423	1	2-(2-oxopyrrolidin-1-yl)butanoic Acid	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	172.097	171.09	1	N/A	N/A	CCC(C(=O)O)N1CCCC1=O	InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)	IODGAONBTQRGGG-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	172.097	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H13NO3	IODGAONBTQRGGG-UHFFFAOYSA-N	IODGAONBTQRGGG	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012879393
CCMSLIB00000841686	15135	spectra_filtered.mgf	MASSBANKEU.mgf	0.950403	66429000.0	0	0.29618	13	9.15527e-05	309.112	1	temp/spectra_filtered.mgf15135	1	MassbankEU:SM834702 Warfarin|4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	309.112	0.0	1	81-81-2	N/A	CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O	1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3	N/A	3	Positive	MASSBANKEU	309.112	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H16O4	PJVWKTKQMONHTI-UHFFFAOYSA-N	PJVWKTKQMONHTI	Phenylpropanoids and polyketides	Coumarins and derivatives	Hydroxycoumarins	Coumarins	Simple coumarins	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841686
CCMSLIB00005761025	14111	spectra_filtered.mgf	MASSBANK.mgf	0.950289	5133000.0	0	0.0	8	0.0	274.274	1	temp/spectra_filtered.mgf14111	1	Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	274.274	0.0	1	1541-67-9	N/A	CCCCCCCCCCCCN(CCO)CCO	1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3	N/A	3	Positive	MASSBANK	274.274	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H35NO2	NKFNBVMJTSYZDV-UHFFFAOYSA-N	NKFNBVMJTSYZDV	Organic nitrogen compounds	Organonitrogen compounds	Amines	Fatty acyls|Fatty amides	Fatty alcohols|N-acyl ethanolamines (endocannabinoids)	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761025
CCMSLIB00003135467	24091	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.949958	1012500.0	0	0.863864	6	0.000610352	706.538	1	temp/spectra_filtered.mgf24091	1	Spectral Match to 1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	706.537	705.531	1	3355279	N/A	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	706.537	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LJARBVLDSOWRJT-PSXMRANNSA-N	LJARBVLDSOWRJT	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135467
CCMSLIB00012250164	10030	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.949952	2678000.0	0	6.41409	10	0.00262451	409.182	1	temp/spectra_filtered.mgf10030	1	Racemic Tamsulosin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	409.179	408.172	1	N/A	N/A	CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1	"""InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)"""	DRHKJLXJIQTDTD-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	409.179	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H28N2O5S	DRHKJLXJIQTDTD-UHFFFAOYSA-N	DRHKJLXJIQTDTD	Benzenoids	Benzene and substituted derivatives	Phenethylamines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250164
CCMSLIB00006679988	10455	spectra_filtered.mgf	MONA.mgf	0.949804	2332800.0	0	0.494769	10	0.000183105	370.083	1	temp/spectra_filtered.mgf10455	1	LANSOPRAZOLE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037612	M+H	370.083	0.0	1	N/A	N/A	CC1=C(CS(=O)C2=NC3=C(C=CC=C3)N2)N=CC=C1OCC(F)(F)F	"""InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)"""	N/A	3	positive	MONA	370.083	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H14F3N3O2S	MJIHNNLFOKEZEW-UHFFFAOYSA-N	MJIHNNLFOKEZEW	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679988
CCMSLIB00003138233	23981	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.949635	3110500.0	0	3.18484	6	0.00244141	766.573	1	temp/spectra_filtered.mgf23981	1	Spectral Match to Eicosapentaenoyl PAF C-16 from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	766.571	0.0	1	132196282	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	766.571	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138233
CCMSLIB00000208983	6771	spectra_filtered.mgf	MASSBANK.mgf	0.94926	7003000.0	0	1.13806	11	0.000305176	268.154	1	temp/spectra_filtered.mgf6771	1	Massbank:EA069710 Atenolol acid|Metoprolol acid|4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	268.154	0.0	1	56392-14-4	N/A	CC(C)NCC(O)COc1ccc(cc1)CC(=O)O	1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)	N/A	3	Positive	MASSBANK	268.154	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H21NO4	PUQIRTNPJRFRCZ-UHFFFAOYSA-N	PUQIRTNPJRFRCZ	N/A	N/A	N/A	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208983
CCMSLIB00003134769	18596	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.949212	2669800.0	0	0.17939	10	9.15527e-05	510.356	1	temp/spectra_filtered.mgf18596	1	Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	510.356	0.0	1	50930239	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	510.356	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134769
CCMSLIB00006682907	13311	spectra_filtered.mgf	MONA.mgf	0.948942	27787000.0	0	0.675492	6	0.000213623	316.248	1	temp/spectra_filtered.mgf13311	1	DECANOYLCARNITINE	ESI	qTof	isolated	MoNA	MoNA:MoNA032741	M+H	316.248	0.0	1	N/A	N/A	CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	"""InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3"""	N/A	3	positive	MONA	316.248	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LZOSYCMHQXPBFU-UHFFFAOYSA-N	LZOSYCMHQXPBFU	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682907
CCMSLIB00003139823	16305	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.948786	810500.0	0	2.93245	10	0.00137329	468.309	1	temp/spectra_filtered.mgf16305	1	Spectral Match to 1-Myristoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	468.308	467.301	1	20559164	N/A	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	468.308	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	VXUOFDJKYGDUJI-OAQYLSRUSA-N	VXUOFDJKYGDUJI	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139823
CCMSLIB00012266158	11274	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.948709	2845800.0	0	0.375403	13	0.00012207	325.171	1	temp/spectra_filtered.mgf11274	1	citalopram	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	325.171	324.164	1	N/A	N/A	CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2	"""InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3"""	WSEQXVZVJXJVFP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	325.171	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	WSEQXVZVJXJVFP-UHFFFAOYSA-N	WSEQXVZVJXJVFP	Benzenoids	Benzene and substituted derivatives	Phenylbutylamines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266158
CCMSLIB00010080772	23406	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.948545	3221100.0	0	3.56446	10	0.00280762	787.666	1	temp/spectra_filtered.mgf23406	1	SM(d18:1/22:0); [M+H]+ C45H92N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	787.669	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	787.669	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080772
CCMSLIB00003136298	13445	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.948515	304600.0	0	2.04734	5	0.000305176	149.06	1	temp/spectra_filtered.mgf13445	1	Spectral Match to Tropic acid from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H-H2O	149.06	166.063	1	552636	N/A	C1=CC=C(C=C1)C(CO)C(=O)O	InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)	N/A	3	Positive	GNPS-NIST14-MATCHES	149.06	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H10O3	JACRWUWPXAESPB-UHFFFAOYSA-N	JACRWUWPXAESPB	Organic acids and derivatives	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136298
CCMSLIB00005463897	14453	spectra_filtered.mgf	GNPS-MSMLS.mgf	0.947965	93800.0	0	2.81875	14	0.00100708	357.28	1	temp/spectra_filtered.mgf14453	1	DEOXYCHOLATE	ESI	Orbitrap	Commercial	Dorrestein	Kelly Weldon	M-2H2O+H	357.279	392.293	1	302-95-4	222528.0	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	N/A	1	Positive	GNPS-MSMLS	357.279	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H40O4	KXGVEGMKQFWNSR-LLQZFEROSA-N	KXGVEGMKQFWNSR	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463897
CCMSLIB00005435780	1960	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.947534	11325000.0	0	1.84028	12	0.000579834	315.08	1	temp/spectra_filtered.mgf1960	1	Ethylenediaminetetraacetic acid EDTA	LC-ESI	qTof	Crude	Dorrestein	 	M+Na	315.079	0.0	1	 	 	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)	 	3	Positive	GNPS-LIBRARY	315.079	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16N2O8	KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	Organic acids and derivatives	Carboxylic acids and derivatives	Tetracarboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780
CCMSLIB00012267535	15870	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.94737	24070000.0	0	0.883891	15	0.000305176	345.264	1	temp/spectra_filtered.mgf15870	1	bempedoic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	345.264	344.256	1	N/A	N/A	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	"""InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)"""	HYHMLYSLQUKXKP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	345.264	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H36O5	HYHMLYSLQUKXKP-UHFFFAOYSA-N	HYHMLYSLQUKXKP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Branched fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267535
CCMSLIB00010148765	10617	spectra_filtered.mgf	MCE-DRUG.mgf	0.947233	2084800.0	0	0.240788	15	9.15527e-05	380.222	1	temp/spectra_filtered.mgf10617	1	donepezil	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	380.222	379.215	1	N/A	N/A	COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1	"""InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3"""	ADEBPBSSDYVVLD-UHFFFAOYSA-N	3	Positive	MCE-DRUG	380.222	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H29NO3	ADEBPBSSDYVVLD-UHFFFAOYSA-N	ADEBPBSSDYVVLD	Organoheterocyclic compounds	Piperidines	Benzylpiperidines	Tyrosine alkaloids	Isoquinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010148765
CCMSLIB00003139101	21719	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.947018	563600.0	0	8.3056	5	0.0067749	815.696	1	temp/spectra_filtered.mgf21719	1	Spectral Match to N-Tetracosanoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	815.703	0.0	1	60037607	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	815.703	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139101
CCMSLIB00003139358	18295	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.947001	1326300.0	0	2.54131	10	0.0012207	480.345	1	temp/spectra_filtered.mgf18295	1	Spectral Match to 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	480.344	479.338	1	97802534	N/A	CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C24H50NO6P/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/h18,20,24,26H,5-17,19,21-23H2,1-4H3/b20-18-/t24-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	480.344	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	HTZINLFNXLXRBC-CQLBIITFSA-N	HTZINLFNXLXRBC	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139358
CCMSLIB00000841888	14086	spectra_filtered.mgf	MASSBANKEU.mgf	0.946887	242700.0	0	1.0705	11	0.000305176	285.079	1	temp/spectra_filtered.mgf14086	1	MassbankEU:SM856001 Diazepam|7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	285.079	0.0	1	439-14-5	N/A	CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1	1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3	N/A	3	Positive	MASSBANKEU	285.079	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H13ClN2O	AAOVKJBEBIDNHE-UHFFFAOYSA-N	AAOVKJBEBIDNHE	Organoheterocyclic compounds	Benzodiazepines	1,4-benzodiazepines	Anthranilic acid alkaloids	Benzodiazepine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841888
CCMSLIB00012262065	4730	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.946725	1817000.0	0	1.02803	11	0.000274658	267.17	1	temp/spectra_filtered.mgf4730	1	atenolol	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	267.17	266.163	1	N/A	N/A	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	"""InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)"""	METKIMKYRPQLGS-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	267.17	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H22N2O3	METKIMKYRPQLGS-UHFFFAOYSA-N	METKIMKYRPQLGS	Benzenoids	Benzene and substituted derivatives	Phenylacetamides	Peptide alkaloids	Simple amide alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012262065
CCMSLIB00003139168	5681	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.946577	1426500.0	0	3.16421	6	0.000595093	188.071	1	temp/spectra_filtered.mgf5681	1	Spectral Match to Abrine from NIST14	ESI	QqQ	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H-CH3NH2	188.07	0.0	1	526318	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	188.07	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139168
CCMSLIB00012261582	18218	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.946512	2166200.0	0	2.93477	6	0.00100708	343.154	1	temp/spectra_filtered.mgf18218	1	Finerenone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+H]+	343.155	378.169	1	N/A	N/A	CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2	"""InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1"""	BTBHLEZXCOBLCY-QGZVFWFLSA-N	1	Positive	PRIVATE-LIB	343.155	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	BTBHLEZXCOBLCY-UHFFFAOYSA-N	BTBHLEZXCOBLCY	Organoheterocyclic compounds	Diazanaphthalenes	Naphthyridines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261582
CCMSLIB00006124685	23771	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.946411	3648600.0	0	8.62392	17	0.0067749	785.587	1	temp/spectra_filtered.mgf23771	1	3a,7a-Dihydroxycholanoic acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	Unknown	785.594	0.0	1		N/A	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	785.594	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H40O4	RUDATBOHQWOJDD-BYRKYSOESA-N	RUDATBOHQWOJDD	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124685
CCMSLIB00010076726	21973	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.946251	5693300.0	0	0.956991	11	0.000671387	701.559	1	temp/spectra_filtered.mgf21973	1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	701.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	701.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076726
CCMSLIB00003137628	5317	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.946239	31461000.0	0	0.967173	6	0.000198364	205.097	1	temp/spectra_filtered.mgf5317	1	Spectral Match to L-Tryptophan from NIST14	ESI	qTof	Isolated	Data from Jeffrey McLean, Xuesong He	Data deposited by aedlund	M+H	205.097	204.09	1	73223	N/A	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	205.097	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C11H12N2O2	QIVBCDIJIAJPQS-VIFPVBQESA-N	QIVBCDIJIAJPQS	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137628
CCMSLIB00003138795	23725	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.945759	426400.0	0	1.52876	5	0.00115967	758.568	1	temp/spectra_filtered.mgf23725	1	Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	758.569	0.0	1	130614061	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	758.569	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795
CCMSLIB00003134571	18871	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.945643	889600.0	0	1.58002	8	0.0012207	772.585	1	temp/spectra_filtered.mgf18871	1	Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	772.586	771.614	1	799268636	N/A	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	772.586	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	DSWOVBIRJNAJAF-NVJOKYTBSA-N	DSWOVBIRJNAJAF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134571
CCMSLIB00005885050	4301	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.945597	1690900.0	0	1.24881	7	0.000289917	232.154	1	temp/spectra_filtered.mgf4301	1	Butyrylcarnitine - 30.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	232.154	0.0	1	25576-40-3	N/A	CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	232.154	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	QWYFHHGCZUCMBN-SECBINFHSA-N	QWYFHHGCZUCMBN	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885050
CCMSLIB00003140032	16563	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.945213	4422900.0	0	2.02902	10	0.00100708	496.34	1	temp/spectra_filtered.mgf16563	1	Spectral Match to Lyso-PC(16:0) from NIST14	ESI	qTof	Isolated	Data from Julia Gauglitz	Data deposited by fevargas	M+H	496.339	495.332	1	17364168	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	496.339	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	ASWBNKHCZGQVJV-HSZRJFAPSA-N	ASWBNKHCZGQVJV	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140032
CCMSLIB00012257413	12765	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.945122	38283000.0	0	0.944284	14	0.000396729	420.137	1	temp/spectra_filtered.mgf12765	1	Dolutegravir	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	420.137	419.129	1	N/A	N/A	CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12	"""InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1"""	RHWKPHLQXYSBKR-BMIGLBTASA-N	1	Positive	PRIVATE-LIB	420.137	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H19F2N3O5	RHWKPHLQXYSBKR-UHFFFAOYSA-N	RHWKPHLQXYSBKR	Organoheterocyclic compounds	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012257413
CCMSLIB00010076760	23857	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.94511	38980000.0	0	4.08631	12	0.0032959	806.567	1	temp/spectra_filtered.mgf23857	1	PC(16:0/22:6); [M+H]+ C46H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	806.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	806.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076760
CCMSLIB00012717382	18789	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.944976	972900.0	0	58.498	8	0.0193176	330.246	1	temp/spectra_filtered.mgf18789	1	Candidate Glutamic acid-C12:0 (delta mass:182.1666)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	330.227	330.227	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	330.227	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717382
CCMSLIB00012273419	18575	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.944598	6615300.0	0	10.3855	7	278.155	279.159	2	temp/spectra_filtered.mgf18575	1	0	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	279.156	279.133	1	N/A	N/A	CN1C(CO)C(O)C(O)C1c1c[nH]c2c(N)ncnc12	"""InChI=1S/C12H17N5O3/c1-17-6(3-18)10(19)11(20)9(17)5-2-14-8-7(5)15-4-16-12(8)13/h2,4,6,9-11,14,18-20H,3H2,1H3,(H2,13,15,16)/t6-,9+,10-,11+/m1/s1"""	SEJVJWAACYBPQK-RDXMDHJPSA-N	1	Positive	PRIVATE-LIB	279.156	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H17N5O3	SEJVJWAACYBPQK-UHFFFAOYSA-N	SEJVJWAACYBPQK	N/A	N/A	N/A	Pseudoalkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012273419
CCMSLIB00003134596	20944	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.944389	843600.0	0	0.619165	5	0.000488281	788.612	1	temp/spectra_filtered.mgf20944	1	Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14	ESI	Q-TOF	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	788.612	0.0	1	90242345	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	788.612	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134596
CCMSLIB00012273419	14274	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.944259	977300.0	0	2.84234	6	0.000793457	279.157	1	temp/spectra_filtered.mgf14274	1	0	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	279.156	279.133	1	N/A	N/A	CN1C(CO)C(O)C(O)C1c1c[nH]c2c(N)ncnc12	"""InChI=1S/C12H17N5O3/c1-17-6(3-18)10(19)11(20)9(17)5-2-14-8-7(5)15-4-16-12(8)13/h2,4,6,9-11,14,18-20H,3H2,1H3,(H2,13,15,16)/t6-,9+,10-,11+/m1/s1"""	SEJVJWAACYBPQK-RDXMDHJPSA-N	1	Positive	PRIVATE-LIB	279.156	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H17N5O3	SEJVJWAACYBPQK-UHFFFAOYSA-N	SEJVJWAACYBPQK	N/A	N/A	N/A	Pseudoalkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012273419
CCMSLIB00010103040	3436	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.944235	866600.0	0	0.749336	8	0.000213623	285.083	1	temp/spectra_filtered.mgf3436	1	xanthosine CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	285.083	0.0	1	N/A	N/A	OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O	"""InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1"""	N/A	3	Positive	BERKELEY-LAB	285.083	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H12N4O6	UBORTCNDUKBEOP-UUOKFMHZSA-N	UBORTCNDUKBEOP	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103040
CCMSLIB00006119222	12331	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.944171	421200.0	0	7.15007	13	0.00320435	448.153	1	temp/spectra_filtered.mgf12331	1	Aripiprazole - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	448.156	0.0	1		N/A	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	448.156	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C23H27Cl2N3O2	CEUORZQYGODEFX-UHFFFAOYSA-N	CEUORZQYGODEFX	Organoheterocyclic compounds	Diazinanes	Piperazines	Tryptophan alkaloids	Simple oxindole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119222
CCMSLIB00012267536	15826	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.94408	81420000.0	0	0.252706	16	9.15527e-05	362.29	1	temp/spectra_filtered.mgf15826	1	bempedoic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	362.29	344.256	1	N/A	N/A	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	"""InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)"""	HYHMLYSLQUKXKP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	362.29	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H36O5	HYHMLYSLQUKXKP-UHFFFAOYSA-N	HYHMLYSLQUKXKP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Branched fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267536
CCMSLIB00012254381	10377	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.944031	475500.0	0	0.566328	9	0.000213623	377.207	1	temp/spectra_filtered.mgf10377	1	enalapril	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	377.207	376.2	1	N/A	N/A	CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O	"""InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1"""	GBXSMTUPTTWBMN-XIRDDKMYSA-N	1	Positive	PRIVATE-LIB	377.207	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H28N2O5	GBXSMTUPTTWBMN-UHFFFAOYSA-N	GBXSMTUPTTWBMN	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254381
CCMSLIB00010081180	23459	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.943812	6176400.0	0	0.562434	9	0.000427246	759.638	1	temp/spectra_filtered.mgf23459	1	SM(d18:1/20:0); [M+H]+ C43H88N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	759.638	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	759.638	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081180
CCMSLIB00010057069	18028	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.943557	12790200.0	0	0.08675	11	6.10352e-05	703.575	1	temp/spectra_filtered.mgf18028	1	SM(d18:1/16:0); [M+H]+ C39H80N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	703.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	703.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057069
CCMSLIB00010076760	22002	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.943282	366240000.0	0	3.63228	13	0.00292969	806.567	1	temp/spectra_filtered.mgf22002	1	PC(16:0/22:6); [M+H]+ C46H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	806.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	806.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076760
CCMSLIB00000080504	15488	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf	0.943182	1400800.0	0	2.1265	14	0.000793457	373.128	1	temp/spectra_filtered.mgf15488	1	MLS002667634-01!	LC-ESI	qTof	NIH Natural Product Library	Dorrestein	VVP/LMS	M+H	373.129	372.121	1	N/A	N/A	COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2	InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3	N/A	1	Positive	GNPS-NIH-NATURALPRODUCTSLIBRARY	373.129	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H20O7	ULSUXBXHSYSGDT-UHFFFAOYSA-N	ULSUXBXHSYSGDT	Phenylpropanoids and polyketides	Flavonoids	O-methylated flavonoids	Flavonoids	Flavones	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000080504
CCMSLIB00003138998	18603	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.943146	135800.0	0	2.76459	5	0.000411987	149.023	1	temp/spectra_filtered.mgf18603	1	Spectral Match to Phthalic anhydride from NIST14	ESI	HCD	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H	149.023	0.0	1	85449	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	149.023	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138998
CCMSLIB00012269482	8173	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.942821	1033000.0	0	5.06035	8	0.00109863	217.107	1	temp/spectra_filtered.mgf8173	1	Rivenprost	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+2H]+2	217.106	450.208	1	N/A	N/A	COCc1cccc(CC(O)C=CC2C(O)CC(=O)C2CCSCCCC(=O)OC)c1	"""InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1"""	FBQUXLIJKPWCAO-AZIFJQEOSA-N	1	Positive	PRIVATE-LIB	217.106	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H34O6S	FBQUXLIJKPWCAO-UHFFFAOYSA-N	FBQUXLIJKPWCAO	Benzenoids	Benzene and substituted derivatives	Benzylethers				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269482
CCMSLIB00012248818	15182	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.94265	2638000.0	0	0.909458	12	0.000396729	436.225	1	temp/spectra_filtered.mgf15182	1	Fosinoprilat	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	436.225	435.217	1	N/A	N/A	O=C(O)C1CC(C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1	"""InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1"""	WOIWWYDXDVSWAZ-RTWAWAEBSA-N	1	Positive	PRIVATE-LIB	436.225	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C23H34NO5P	WOIWWYDXDVSWAZ-UHFFFAOYSA-N	WOIWWYDXDVSWAZ	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248818
CCMSLIB00006124685	16360	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.942471	1627600.0	0	3.96234	17	0.00311279	785.591	1	temp/spectra_filtered.mgf16360	1	3a,7a-Dihydroxycholanoic acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	Unknown	785.594	0.0	1		N/A	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	785.594	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H40O4	RUDATBOHQWOJDD-BYRKYSOESA-N	RUDATBOHQWOJDD	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124685
CCMSLIB00010068943	22935	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.942199	6277800.0	0	3.6246	12	0.00280762	774.598	1	temp/spectra_filtered.mgf22935	1	PC(17:0/18:1); [M+H]+ C43H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	774.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	774.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068943
CCMSLIB00010078791	20554	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.942178	36486000.0	0	4.83096	12	0.00390625	808.582	1	temp/spectra_filtered.mgf20554	1	PC(18:1/20:4); [M+H]+ C46H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	808.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	808.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010078791
CCMSLIB00012249562	7513	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.942057	427100.0	0	0.262197	11	9.15527e-05	349.176	1	temp/spectra_filtered.mgf7513	1	Enalaprilat	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	349.176	348.169	1	N/A	N/A	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O	"""InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1"""	LZFZMUMEGBBDTC-QEJZJMRPSA-N	1	Positive	PRIVATE-LIB	349.176	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H24N2O5	LZFZMUMEGBBDTC-UHFFFAOYSA-N	LZFZMUMEGBBDTC	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249562
CCMSLIB00006122734	12427	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.941997	21465400.0	0	1.01944	5	0.000396729	389.163	1	temp/spectra_filtered.mgf12427	1	Cetirizine - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	389.163	0.0	1		N/A	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	389.163	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H25ClN2O3	ZKLPARSLTMPFCP-UHFFFAOYSA-N	ZKLPARSLTMPFCP	Benzenoids	Benzene and substituted derivatives	Diphenylmethanes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122734
CCMSLIB00012253321	18502	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.941953	10136800.0	0	9.72527	15	0.00378418	389.112	1	temp/spectra_filtered.mgf18502	1	RIDOGREL	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	389.108	366.119	1	N/A	N/A	O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1	"""InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+"""	GLLPUTYLZIKEGF-HAVVHWLPSA-N	1	Positive	PRIVATE-LIB	389.108	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H17F3N2O3	GLLPUTYLZIKEGF-UHFFFAOYSA-N	GLLPUTYLZIKEGF	Benzenoids	Benzene and substituted derivatives	Trifluoromethylbenzenes	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012253321
CCMSLIB00010082638	23533	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941949	69689000.0	0	3.56018	12	0.00280762	788.614	1	temp/spectra_filtered.mgf23533	1	PC(18:0/18:1); [M+H]+ C44H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	788.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	788.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082638
CCMSLIB00010085793	23576	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941886	46115000.0	0	5.18255	11	0.00421143	812.613	1	temp/spectra_filtered.mgf23576	1	PC(18:0/20:3); [M+H]+ C46H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	812.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	812.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085793
CCMSLIB00003137151	14250	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.94167	6752100.0	0	1.14534	18	0.000488281	426.322	1	temp/spectra_filtered.mgf14250	1	Spectral Match to Cholic acid from NIST14	ESI	QQQ	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+NH4	426.321	408.288	1	81254	N/A	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	426.321	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H40O5	BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	N/A	N/A	N/A	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137151
CCMSLIB00010086068	22004	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941464	6529700.0	0	4.45024	10	0.00372314	836.613	1	temp/spectra_filtered.mgf22004	1	PC(18:1/22:4); [M+H]+ C48H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	836.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	836.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086068
CCMSLIB00010056671	21925	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941359	1257200.0	0	0.973645	7	0.000671387	689.559	1	temp/spectra_filtered.mgf21925	1	SM(d18:1/15:0); [M+H]+ C38H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	689.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	689.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056671
CCMSLIB00010094419	21824	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941266	9518500.0	0	5.76911	10	0.00469971	814.628	1	temp/spectra_filtered.mgf21824	1	PC(18:1/20:1); [M+H]+ C46H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	814.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	814.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094419
CCMSLIB00003138130	2568	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.941254	2723000.0	0	21.8179	5	0.00360107	165.055	1	temp/spectra_filtered.mgf2568	1	Spectral Match to L-Tyrosine from NIST14	ESI	HCD	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H-NH3	165.051	0.0	1	60184	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	165.051	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138130
CCMSLIB00010077093	18977	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941161	7818900.0	0	0.695994	10	0.000488281	701.56	1	temp/spectra_filtered.mgf18977	1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	701.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	701.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010077093
CCMSLIB00010081611	23982	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941156	42939000.0	0	1.55374	9	0.0012207	785.653	1	temp/spectra_filtered.mgf23982	1	SM(d18:1/22:1); [M+H]+ C45H90N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	785.654	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	785.654	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081611
CCMSLIB00010056457	22091	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.941111	33926000.0	0	3.87594	12	0.00323486	834.598	1	temp/spectra_filtered.mgf22091	1	PC(18:0/22:6); [M+H]+ C48H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	834.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	834.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056457
CCMSLIB00012270739	20316	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.941042	3163400.0	0	3.69008	19	0.00170898	463.131	1	temp/spectra_filtered.mgf20316	1	630407-66-8	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-H2O+2H]+2	463.129	471.127	1	N/A	N/A	COc1c(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc2CCN(C)CCc2c1	"""InChI=1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3"""	HIBWHHQXUSKNOV-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	463.129	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H26ClNO4S	HIBWHHQXUSKNOV-UHFFFAOYSA-N	HIBWHHQXUSKNOV	N/A	N/A	N/A	Tyrosine alkaloids	Isoquinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012270739
CCMSLIB00000223803	4515	spectra_filtered.mgf	MASSBANK.mgf	0.940956	11360000.0	0	1.56428	7	0.000427246	273.127	1	temp/spectra_filtered.mgf4515	1	Massbank:UF413201 Sotalol|N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	273.127	0.0	1	3930-20-9	N/A	CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3	N/A	3	Positive	MASSBANK	273.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H20N2O3S	ZBMZVLHSJCTVON-UHFFFAOYSA-N	ZBMZVLHSJCTVON	Benzenoids	Benzene and substituted derivatives	Sulfanilides	Tyrosine alkaloids	Phenylethylamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223803
CCMSLIB00012247319	8390	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.940851	4042200.0	0	1.80811	11	0.000701904	388.197	1	temp/spectra_filtered.mgf8390	1	terazosin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	388.198	387.191	1	N/A	N/A	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1	"""InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)"""	VCKUSRYTPJJLNI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	388.198	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H25N5O4	VCKUSRYTPJJLNI-UHFFFAOYSA-N	VCKUSRYTPJJLNI	Organoheterocyclic compounds	Diazinanes	Piperazines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247319
CCMSLIB00010091637	20325	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.94082	2287400.0	0	0.271049	9	0.000183105	675.544	1	temp/spectra_filtered.mgf20325	1	SM(d18:1/14:0); [M+H]+ C37H76N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	675.544	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	675.544	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091637
CCMSLIB00010081142	20559	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.940802	6443400.0	0	3.57478	10	0.00299072	836.614	1	temp/spectra_filtered.mgf20559	1	PC(18:0/22:5); [M+H]+ C48H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	836.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	836.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081142
CCMSLIB00003136656	13324	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.940785	229300.0	0	0.428607	5	0.000106812	249.206	1	temp/spectra_filtered.mgf13324	1	Spectral Match to Tri(propylene glycol) butyl ether from NIST14	ESI	Q-TOF	Isolated	Data from Maria Maansson	Data deposited by marjo	M+H	249.206	0.0	1	55934935	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	249.206	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136656
CCMSLIB00010077093	23513	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.940784	4986900.0	0	1.30499	10	0.000915527	701.559	1	temp/spectra_filtered.mgf23513	1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	701.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	701.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010077093
CCMSLIB00010079704	23796	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.940729	2965700.0	0	0.887427	10	0.000671387	756.555	1	temp/spectra_filtered.mgf23796	1	PC(16:0/18:3); [M+H]+ C42H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	756.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	756.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079704
CCMSLIB00010078477	19024	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.940703	61423000.0	0	3.32129	12	0.00268555	808.583	1	temp/spectra_filtered.mgf19024	1	PC(18:1/20:4); [M+H]+ C46H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	808.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	808.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010078477
CCMSLIB00010092123	21700	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.94047	36679000.0	0	2.58042	11	0.00201416	780.552	1	temp/spectra_filtered.mgf21700	1	PC(16:1/20:4); [M+H]+ C44H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	780.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	780.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092123
CCMSLIB00010094419	23493	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.940325	10788600.0	0	5.76911	10	0.00469971	814.628	1	temp/spectra_filtered.mgf23493	1	PC(18:1/20:1); [M+H]+ C46H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	814.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	814.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094419
CCMSLIB00003135664	21775	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.940252	522300.0	0	0.300044	5	0.000244141	813.683	1	temp/spectra_filtered.mgf21775	1	Spectral Match to N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	813.683	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	813.683	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135664
CCMSLIB00010095203	19514	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.93991	1543900.0	0	0.0	8	0.0	703.575	1	temp/spectra_filtered.mgf19514	1	SM(d18:1/16:0); [M+H]+ C39H80N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	703.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	703.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095203
CCMSLIB00010065042	22650	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939909	4029000.0	0	2.28705	10	0.00183105	800.615	1	temp/spectra_filtered.mgf22650	1	PC(18:2/19:0); [M+H]+ C45H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	800.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	800.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065042
CCMSLIB00010064955	21549	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939807	7108900.0	0	1.19123	21	0.000915527	768.553	1	temp/spectra_filtered.mgf21549	1	PE(18:0/20:4); [M+H]+ C43H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	768.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	768.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064955
CCMSLIB00000208599	9451	spectra_filtered.mgf	MASSBANK.mgf	0.939591	1433000.0	0	1.75508	7	0.000488281	278.211	1	temp/spectra_filtered.mgf9451	1	Massbank:EA064510 Venlafaxine|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	278.211	0.0	1	93413-69-5	N/A	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3	N/A	3	Positive	MASSBANK	278.211	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H27NO2	PNVNVHUZROJLTJ-UHFFFAOYSA-N	PNVNVHUZROJLTJ	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208599
CCMSLIB00010091423	21877	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939406	2715900.0	0	2.80124	10	0.00213623	762.599	1	temp/spectra_filtered.mgf21877	1	PC(16:0/18:0); [M+H]+ C42H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	762.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	762.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091423
CCMSLIB00010061905	21127	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939362	26954000.0	0	0.803477	9	0.000610352	759.639	1	temp/spectra_filtered.mgf21127	1	SM(d16:1/22:0); [M+H]+ C43H88N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	759.638	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	759.638	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061905
CCMSLIB00010062720	19133	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939142	9505800.0	0	3.37216	10	0.00280762	832.583	1	temp/spectra_filtered.mgf19133	1	PC(18:1/22:6); [M+H]+ C48H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	832.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	832.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062720
CCMSLIB00010082091	20629	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939108	7127200.0	0	2.87555	13	0.00231934	806.568	1	temp/spectra_filtered.mgf20629	1	PC(16:0/22:6); [M+H]+ C46H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	806.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	806.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082091
CCMSLIB00012250123	15307	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.939067	542800.0	0	6.40028	5	0.00210571	329.005	1	temp/spectra_filtered.mgf15307	1	sultiame	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+K]+	329.003	290.039	1	N/A	N/A	NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1	"""InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)"""	HMHVCUVYZFYAJI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	329.003	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H14N2O4S2	HMHVCUVYZFYAJI-UHFFFAOYSA-N	HMHVCUVYZFYAJI	Benzenoids	Benzene and substituted derivatives	Sulfanilides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250123
CCMSLIB00010068943	21071	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.939013	3683700.0	0	2.36387	11	0.00183105	774.599	1	temp/spectra_filtered.mgf21071	1	PC(17:0/18:1); [M+H]+ C43H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	774.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	774.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068943
CCMSLIB00003135321	23824	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.938739	1528800.0	0	2.31022	8	0.00183105	792.588	1	temp/spectra_filtered.mgf23824	1	Spectral Match to Docosahexaenoyl PAF C-16 from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by lamccall	M+H	792.59	658.481	1	132213855	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CC	InChI=1S/C36H68NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-21-15-13-11-9-7-2/h7,9,13,15,23,25,35H,6,8,10-12,14,16-22,24,26-34H2,1-5H3/p+1/t35-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	792.59	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	PNJOPEDVLDRQKM-PGUFJCEWSA-O	PNJOPEDVLDRQKM	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135321
CCMSLIB00010068873	21828	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.938628	2762100.0	0	2.45914	10	0.00183105	744.589	1	temp/spectra_filtered.mgf21828	1	PC(O-16:0/18:2); [M+H]+ C42H83N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	744.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	744.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068873
CCMSLIB00012716562	7294	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.938304	378900.0	0	1.61831	8	0.000396729	245.15	1	temp/spectra_filtered.mgf7294	1	Candidate Glutamine-C6:0 (delta mass:98.0733)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	245.15	245.15	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	245.15	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716562
CCMSLIB00010091683	19935	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.938248	50441000.0	0	4.10524	10	0.00341797	832.583	1	temp/spectra_filtered.mgf19935	1	PC(20:3/20:4); [M+H]+ C48H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	832.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	832.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091683
CCMSLIB00010066750	18747	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.938128	103115000.0	0	2.95123	12	0.00238037	806.568	1	temp/spectra_filtered.mgf18747	1	PC(18:2/20:4); [M+H]+ C46H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	806.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	806.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066750
CCMSLIB00003138901	17315	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.937982	146300.0	0	4.03581	5	0.00109863	272.222	1	temp/spectra_filtered.mgf17315	1	Spectral Match to N-Lauroylsarcosine from NIST14	ESI	QqQ	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	272.221	0.0	1	97789	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	272.221	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138901
CCMSLIB00005774631	13650	spectra_filtered.mgf	MASSBANK.mgf	0.937816	73487000.0	0	2.7559	9	0.00088501	321.132	1	temp/spectra_filtered.mgf13650	1	Massbank:AU269806 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	321.133	0.0	1	483-60-3	N/A	COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O	1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+	N/A	3	Positive	MASSBANK	321.133	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H20O6	HPNSFSBZBAHARI-RUDMXATFSA-N	HPNSFSBZBAHARI	Organoheterocyclic compounds	Isocoumarans	Isobenzofuranones	Cyclic polyketides	Phthalide derivatives	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774631
CCMSLIB00003138558	5575	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.937646	296200.0	0	0.651359	11	0.000183105	281.113	1	temp/spectra_filtered.mgf5575	1	Spectral Match to .alpha.-L-Asp-L-Phe from NIST14	ESI	QQQ	Isolated	Data from Chris Turck	Data deposited by fevargas	M+H	281.113	280.106	1	13433095	N/A	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N	InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)	N/A	3	Positive	GNPS-NIST14-MATCHES	281.113	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H16N2O5	YZQCXOFQZKCETR-UHFFFAOYSA-N	YZQCXOFQZKCETR	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138558
CCMSLIB00005733263	7626	spectra_filtered.mgf	MASSBANK.mgf	0.937617	1144200.0	0	0.68794	8	0.000183105	266.165	1	temp/spectra_filtered.mgf7626	1	Massbank:EQ362204 Mirtazapine|2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	266.165	0.0	1	61337-67-5	N/A	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3	N/A	3	Positive	MASSBANK	266.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H19N3	RONZAEMNMFQXRA-UHFFFAOYSA-N	RONZAEMNMFQXRA	N/A	N/A	N/A	Tyrosine alkaloids	Isoquinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005733263
CCMSLIB00012716603	1252	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.937541	162100.0	0	7.00192	9	0.00180054	257.147	1	temp/spectra_filtered.mgf1252	1	Candidate Glutamine-C7:1 (delta mass:110.0728)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	257.149	257.149	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	257.149	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716603
CCMSLIB00003138167	23532	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.937235	448300.0	0	1.322	15	0.000488281	369.352	1	temp/spectra_filtered.mgf23532	1	Spectral Match to Cholesterol from NIST14	ESI	qTof	Isolated	Data from PDorrestein	Data deposited by amelnik	M+H-H2O	369.351	386.355	1	57885	N/A	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	InChI=1S/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	369.351	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C27H46O	HVYWMOMLDIMFJA-DPAQBDIFSA-N	HVYWMOMLDIMFJA	Lipids and lipid-like molecules	Steroids and steroid derivatives	Cholestane steroids	Steroids	Cholestane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138167
CCMSLIB00010057147	21756	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.937123	8157900.0	0	3.89781	9	0.00311279	798.598	1	temp/spectra_filtered.mgf21756	1	PC(17:0/20:3); [M+H]+ C45H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	798.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	798.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057147
CCMSLIB00010063127	23172	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.93706	2094600.0	0	1.90334	9	0.00152588	801.683	1	temp/spectra_filtered.mgf23172	1	SM(d18:1/23:0); [M+H]+ C46H94N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	801.685	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	801.685	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063127
CCMSLIB00010085793	22102	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.936927	30705000.0	0	5.93364	11	0.00482178	812.612	1	temp/spectra_filtered.mgf22102	1	PC(18:0/20:3); [M+H]+ C46H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	812.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	812.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085793
CCMSLIB00010065042	24247	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.936655	3252100.0	0	2.36329	9	0.00189209	800.615	1	temp/spectra_filtered.mgf24247	1	PC(18:2/19:0); [M+H]+ C45H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	800.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	800.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065042
CCMSLIB00000209382	9257	spectra_filtered.mgf	MASSBANK.mgf	0.936518	1736400.0	0	1.15511	9	0.000305176	264.196	1	temp/spectra_filtered.mgf9257	1	Massbank:EA103410 N-Desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]-1-cyclohexanol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	264.196	0.0	1	149289-30-5	N/A	CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3	N/A	3	Positive	MASSBANK	264.196	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H25NO2	MKAFOJAJJMUXLW-UHFFFAOYSA-N	MKAFOJAJJMUXLW	Benzenoids	Phenol ethers	Anisoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209382
CCMSLIB00010057069	21075	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.936059	18781900.0	0	0.43375	11	0.000305176	703.575	1	temp/spectra_filtered.mgf21075	1	SM(d18:1/16:0); [M+H]+ C39H80N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	703.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	703.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057069
CCMSLIB00010090163	23400	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.935997	1667300.0	0	4.24188	8	0.00323486	762.598	1	temp/spectra_filtered.mgf23400	1	PC(16:0/18:0); [M+H]+ C42H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	762.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	762.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090163
CCMSLIB00013053217	12661	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.935896	48816000.0	0	2.98193	15	0.00119019	399.132	1	temp/spectra_filtered.mgf12661	1	Darolutamide	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	399.133	398.126	1	N/A	N/A	CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1	InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1	BLIJXOOIHRSQRB-PXYINDEMSA-N	1	Positive	MSNLIB-POSITIVE	399.133	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	BLIJXOOIHRSQRB-PXYINDEMSA-N	BLIJXOOIHRSQRB	Organoheterocyclic compounds	Azoles	Pyrazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013053217
CCMSLIB00003134614	11242	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.935505	174200.0	0	4.84962	5	0.00137329	283.174	1	temp/spectra_filtered.mgf11242	1	Spectral Match to Hexaethylene glycol from NIST14	ESI	qTof	Isolated	Data from Rob Knight 	Data deposited by amelnik	M+H	283.175	282.168	1	2615158	N/A	C(COCCOCCOCCOCCOCCO)O	InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2	N/A	3	Positive	GNPS-NIST14-MATCHES	283.175	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H26O7	IIRDTKBZINWQAW-UHFFFAOYSA-N	IIRDTKBZINWQAW	Organic oxygen compounds	Organooxygen compounds	Ethers	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134614
CCMSLIB00010099621	19020	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.935489	39405000.0	0	0.645402	8	0.000488281	756.554	1	temp/spectra_filtered.mgf19020	1	PC(16:1/18:2); [M+H]+ C42H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	756.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	756.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010099621
CCMSLIB00010079114	18972	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.935271	1095900.0	0	0.271049	5	0.000183105	675.544	1	temp/spectra_filtered.mgf18972	1	SM(d16:1/16:0); [M+H]+ C37H76N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	675.544	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	675.544	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079114
CCMSLIB00010111341	7564	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.935149	1503000.0	0	1.8942	5	0.000289917	153.055	1	temp/spectra_filtered.mgf7564	1	vanillin CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	153.055	0.0	1	N/A	N/A	COc1cc(C=O)ccc1O	"""InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3"""	N/A	3	Positive	BERKELEY-LAB	153.055	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C8H8O3	MWOOGOJBHIARFG-UHFFFAOYSA-N	MWOOGOJBHIARFG	Benzenoids	Phenols	Methoxyphenols	Phenolic acids (C6-C1)|Phenylpropanoids (C6-C3)	Cinnamic acids and derivatives|Simple phenolic acids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111341
CCMSLIB00003136956	16335	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.934757	2492800.0	0	3.75428	8	0.00219727	585.271	1	temp/spectra_filtered.mgf16335	1	Spectral Match to Bilirubin from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	585.269	584.263	1	635-65-4	N/A	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-	N/A	3	Positive	GNPS-NIST14-MATCHES	585.269	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C33H36N4O6	BPYKTIZUTYGOLE-IFADSCNNSA-N	BPYKTIZUTYGOLE	Organoheterocyclic compounds	Tetrapyrroles and derivatives	Bilirubins			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136956
CCMSLIB00005884390	15219	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.934528	1386900.0	0	1.15234	11	0.000396729	344.28	1	temp/spectra_filtered.mgf15219	1	LAUROYLCARNITINE - 30.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	344.28	0.0	1	25518-54-1	N/A	CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1	N/A	1	Positive	GNPS-LIBRARY	344.28	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	FUJLYHJROOYKRA-QGZVFWFLSA-N	FUJLYHJROOYKRA	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884390
CCMSLIB00010012980	8443	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.93434	291100.0	0	2.49926	5	0.000595093	238.107	1	temp/spectra_filtered.mgf8443	1	Possible Lac-Phe	LC-ESI	qTof	Lysate	Dorrestein	Pieter Dorrestein	M+H	238.108	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	238.108	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012980
CCMSLIB00010092123	19592	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.934305	4227600.0	0	1.79848	9	0.00140381	780.553	1	temp/spectra_filtered.mgf19592	1	PC(16:1/20:4); [M+H]+ C44H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	780.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	780.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092123
CCMSLIB00010080263	20006	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.934162	853200.0	0	1.38403	5	0.000976562	705.59	1	temp/spectra_filtered.mgf20006	1	SM(d18:0/16:0); [M+H]+ C39H82N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	705.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	705.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080263
CCMSLIB00010091683	18233	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.934056	12833700.0	0	3.44547	10	0.00286865	832.583	1	temp/spectra_filtered.mgf18233	1	PC(20:3/20:4); [M+H]+ C48H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	832.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	832.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091683
CCMSLIB00006126852	9923	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.933966	190100000.0	0	0.309227	11	9.15527e-05	296.07	1	temp/spectra_filtered.mgf9923	1	N-Acetylsulfamethoxazole	LC-ESI	Orbitrap	Commercial	Kimberly Prather	Lucia Cancelada	M+H	296.07	0.0	1	 	 	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)	 	3	Positive	GNPS-LIBRARY	296.07	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H13N3O4S	GXPIUNZCALHVBA-UHFFFAOYSA-N	GXPIUNZCALHVBA	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006126852
CCMSLIB00012257222	10682	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.933903	11414000.0	0	3.33261	14	0.00119019	357.132	1	temp/spectra_filtered.mgf10682	1	topiramate	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	357.133	339.099	1	N/A	N/A	CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1	"""InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1"""	KJADKKWYZYXHBB-XBWDGYHZSA-N	1	Positive	PRIVATE-LIB	357.133	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H21NO8S	KJADKKWYZYXHBB-UHFFFAOYSA-N	KJADKKWYZYXHBB	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012257222
CCMSLIB00012272131	15173	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.93387	4751500.0	0	3.23628	13	0.00100708	311.185	1	temp/spectra_filtered.mgf15173	1	chloroquine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-H2O+2H]+2	311.184	319.182	1	N/A	N/A	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1	"""InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)"""	WHTVZRBIWZFKQO-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	311.184	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H26ClN3	WHTVZRBIWZFKQO-UHFFFAOYSA-N	WHTVZRBIWZFKQO	Organoheterocyclic compounds	Quinolines and derivatives	Aminoquinolines and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272131
CCMSLIB00010083454	20582	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.933598	3036800.0	0	1.06275	17	0.000793457	746.605	1	temp/spectra_filtered.mgf20582	1	PC(O-16:1/18:0); [M+H]+ C42H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	746.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	746.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083454
CCMSLIB00006117054	11981	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.933252	2435600.0	0	3.14771	11	0.00128174	407.196	1	temp/spectra_filtered.mgf11981	1	Carvedilol - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	407.197	0.0	1		N/A	COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	407.197	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H26N2O4	OGHNVEJMJSYVRP-UHFFFAOYSA-N	OGHNVEJMJSYVRP	Organoheterocyclic compounds	Indoles and derivatives	Carbazoles	Tryptophan alkaloids	Carbazole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117054
CCMSLIB00003135467	20843	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.93316	277500.0	0	1.55495	7	0.00109863	706.538	1	temp/spectra_filtered.mgf20843	1	Spectral Match to 1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	706.537	705.531	1	3355279	N/A	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	706.537	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	LJARBVLDSOWRJT-PSXMRANNSA-N	LJARBVLDSOWRJT	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135467
CCMSLIB00005763901	22220	spectra_filtered.mgf	MASSBANK.mgf	0.933146	500400.0	0	1.51337	5	0.000610352	403.306	1	temp/spectra_filtered.mgf22220	1	Massbank:LU084702 Triethylene glycol bis(2-ethylhexanoate)|2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	403.305	0.0	1	99-82-1	N/A	CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC	1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3	N/A	3	Positive	MASSBANK	403.305	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C22H42O6	FRQDZJMEHSJOPU-UHFFFAOYSA-N	FRQDZJMEHSJOPU	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	Fatty esters	Wax monoesters	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763901
CCMSLIB00010094861	21646	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.933058	42384000.0	0	2.09756	12	0.00158691	756.552	1	temp/spectra_filtered.mgf21646	1	PC(16:1/18:2); [M+H]+ C42H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	756.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	756.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094861
CCMSLIB00003135723	20402	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.932898	562900.0	0	4.52451	7	0.00292969	647.512	1	temp/spectra_filtered.mgf20402	1	Spectral Match to N-Lauroyl-D-erythro-sphingosylphosphorylcholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	647.515	646.505	1	474923212	N/A	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC)O	InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	647.515	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	HZCLJRFPXMKWHR-FEBLJDHQSA-N	HZCLJRFPXMKWHR	Lipids and lipid-like molecules	Sphingolipids	Phosphosphingolipids	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135723
CCMSLIB00010082112	23811	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.932839	37883000.0	0	5.81225	13	0.00469971	808.581	1	temp/spectra_filtered.mgf23811	1	PC(18:1/20:4); [M+H]+ C46H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	808.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	808.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082112
CCMSLIB00010082630	21964	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.932747	3982900.0	0	5.09455	9	0.00427246	838.629	1	temp/spectra_filtered.mgf21964	1	PC(18:0/22:4); [M+H]+ C48H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	838.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	838.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082630
CCMSLIB00012250963	18639	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.932603	288700.0	0	4.38969	5	0.000900269	205.086	1	temp/spectra_filtered.mgf18639	1	NPS-2143 (Chimeric precursor selection)	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	205.087	408.16	1	N/A	N/A	CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1	"""InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1"""	PZUJQWHTIRWCID-HXUWFJFHSA-N	1	Positive	PRIVATE-LIB	205.087	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	PZUJQWHTIRWCID-UHFFFAOYSA-N	PZUJQWHTIRWCID	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250963
CCMSLIB00006680127	11818	spectra_filtered.mgf	MONA.mgf	0.932509	16661000.0	0	0.228885	25	0.00012207	533.326	1	temp/spectra_filtered.mgf11818	1	TAUROCHOLIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038726	M+NH4	533.326	0.0	1	N/A	N/A	C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O	"""InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1"""	N/A	3	positive	MONA	533.326	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C26H45NO7S	WBWWGRHZICKQGZ-HZAMXZRMSA-N	WBWWGRHZICKQGZ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids|Cholestane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680127
CCMSLIB00010066922	21950	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.932089	1919900.0	0	4.05	7	0.00311279	768.588	1	temp/spectra_filtered.mgf21950	1	PC(O-16:0/20:4); [M+H]+ C44H83N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	768.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	768.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066922
CCMSLIB00012264076	19089	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.931766	1829800.0	0	1.88948	6	0.00088501	468.39	1	temp/spectra_filtered.mgf19089	1	Panaxatriol	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-H2O+2H]+2	468.389	476.387	1	N/A	N/A	CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1	"""InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1"""	QFJUYMMIBFBOJY-UXZRXANASA-N	1	Positive	PRIVATE-LIB	468.389	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C30H52O4	QFJUYMMIBFBOJY-UHFFFAOYSA-N	QFJUYMMIBFBOJY	Lipids and lipid-like molecules	Prenol lipids	Triterpenoids	Triterpenoids	Dammarane and Protostane triterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012264076
CCMSLIB00010064993	22695	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.93176	1245400.0	0	1.69403	6	0.0012207	720.59	1	temp/spectra_filtered.mgf22695	1	PC(16:0/O-16:0); [M+H]+ C40H83N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	720.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	720.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064993
CCMSLIB00000841613	13000	spectra_filtered.mgf	MASSBANKEU.mgf	0.931711	441800.0	0	1.58832	6	0.000305176	192.138	1	temp/spectra_filtered.mgf13000	1	MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	192.138	0.0	1	134-62-3	N/A	CCN(CC)C(=O)C1=CC(C)=CC=C1	1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3	N/A	3	Positive	MASSBANKEU	192.138	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H17NO	MMOXZBCLCQITDF-UHFFFAOYSA-N	MMOXZBCLCQITDF	Benzenoids	Benzene and substituted derivatives	Toluenes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613
CCMSLIB00010056457	20902	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.93171	160040000.0	0	2.63271	11	0.00219727	834.599	1	temp/spectra_filtered.mgf20902	1	PC(18:0/22:6); [M+H]+ C48H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	834.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	834.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056457
CCMSLIB00006678077	23837	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.931479	1121700.0	0	0.655773	6	0.000488281	744.589	1	temp/spectra_filtered.mgf23837	1	PAF (o-16:0/18:2)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+H	744.589	744.589	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	744.589	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678077
CCMSLIB00004692234	6038	spectra_filtered.mgf	MONA.mgf	0.93141	16543000.0	0	0.432183	7	0.000106812	247.144	1	temp/spectra_filtered.mgf6038	1	lenticin	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF001171	[M+H]+	247.144	0.0	1	N/A	N/A	C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]	InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3	N/A	3	positive	MONA	247.144	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	AOHCBEAZXHZMOR-UHFFFAOYSA-N	AOHCBEAZXHZMOR	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692234
CCMSLIB00000211940	8734	spectra_filtered.mgf	MASSBANK.mgf	0.931207	24635500.0	0	1.28787	8	0.000396729	308.051	1	temp/spectra_filtered.mgf8734	1	Massbank:EA285409 Clopidogrel carboxylic acid|2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	308.051	0.0	1	144457-28-3	N/A	C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O	1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)	N/A	3	Positive	MASSBANK	308.051	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H14ClNO2S	DCASRSISIKYPDD-UHFFFAOYSA-N	DCASRSISIKYPDD	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211940
CCMSLIB00012249954	14002	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.930955	2098100.0	0	9.29427	7	0.00259399	279.093	1	temp/spectra_filtered.mgf14002	1	Bifluranol	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+Na]+	279.096	292.127	1	N/A	N/A	CCC(c1cc(F)c(O)cc1)C(C)c1cc(F)c(O)cc1	"""InChI=1S/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3/t10-,13-/m1/s1"""	RDVXUHOSYIBGBT-ZWNOBZJWSA-N	1	Positive	PRIVATE-LIB	279.096	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H18F2O2	RDVXUHOSYIBGBT-UHFFFAOYSA-N	RDVXUHOSYIBGBT	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249954
CCMSLIB00006116792	4493	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.930251	2153000.0	0	0.0	9	0.0	181.072	1	temp/spectra_filtered.mgf4493	1	Theobromine - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	181.072	0.0	1		N/A	Cn1cnc2c1c(=O)[nH]c(=O)n2C	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	181.072	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C7H8N4O2	YAPQBXQYLJRXSA-UHFFFAOYSA-N	YAPQBXQYLJRXSA	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116792
CCMSLIB00010064872	21920	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.930163	2788700.0	0	1.76667	10	0.00140381	794.605	1	temp/spectra_filtered.mgf21920	1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	794.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064872
CCMSLIB00005434445	4279	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.930146	361600.0	0	1.02225	12	0.000396729	388.094	1	temp/spectra_filtered.mgf4279	1	Amoxicilin - Dark Web Drugs	ESI	Orbitrap	Other	Dorrestein	A. Lu	M+Na	388.094	0.0	1	26787-78-0	N/A	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1	N/A	3	Positive	GNPS-LIBRARY	388.094	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H19N3O5S	LSQZJLSUYDQPKJ-UHFFFAOYSA-N	LSQZJLSUYDQPKJ	Organoheterocyclic compounds	Lactams	Beta lactams	β-lactams	Penicillins	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005434445
CCMSLIB00012267706	16012	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.930112	6179700.0	0	5.23802	6	0.00241089	460.269	1	temp/spectra_filtered.mgf16012	1	emorfazone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+NH4]+	460.267	239.127	1	N/A	N/A	CCOc1c(N2CCOCC2)cnn(C)c1=O	"""InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3"""	URJQOOISAKEBKW-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	460.267	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H17N3O3	URJQOOISAKEBKW-UHFFFAOYSA-N	URJQOOISAKEBKW	Organic nitrogen compounds	Organonitrogen compounds	Amines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267706
CCMSLIB00005776170	12327	spectra_filtered.mgf	MASSBANK.mgf	0.929834	1553000.0	0	1.74275	11	0.000793457	455.291	1	temp/spectra_filtered.mgf12327	1	Massbank:AU226006 Verapamil|2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile	ESI	qTof	Isolated	Massbank	Massbank	M+H	455.29	0.0	1	52-53-9	N/A	COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC	1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	N/A	3	Positive	MASSBANK	455.29	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	SGTNSNPWRIOYBX-UHFFFAOYSA-N	SGTNSNPWRIOYBX	Benzenoids	Benzene and substituted derivatives	Phenylbutylamines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776170
CCMSLIB00012249450	10077	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.929796	2069800.0	0	0.97701	10	0.000396729	406.064	1	temp/spectra_filtered.mgf10077	1	pantoprazole	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	406.064	383.075	1	N/A	N/A	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	"""InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)"""	IQPSEEYGBUAQFF-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	406.064	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249450
CCMSLIB00010093081	24527	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.929523	5483100.0	0	3.64394	24	0.00299072	820.736	1	temp/spectra_filtered.mgf24527	1	TG(14:0/16:1/18:1); [M+NH4]+ C51H98N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	820.739	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	820.739	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010093081
CCMSLIB00005464011	1824	spectra_filtered.mgf	GNPS-MSMLS.mgf	0.9295	698000.0	0	0.0	5	0.0	138.055	1	temp/spectra_filtered.mgf1824	1	TRIGONELLINE	ESI	Orbitrap	Commercial	Dorrestein	Kelly Weldon	M+H	138.055	137.048	1	6138-41-6	N/A	C[N+]1=CC(=CC=C1)C([O-])=O	"""InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3"""	N/A	1	Positive	GNPS-MSMLS	138.055	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	WWNNZCOKKKDOPX-UHFFFAOYSA-N	WWNNZCOKKKDOPX	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464011
CCMSLIB00003135965	8597	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.929484	102100.0	0	2.43947	5	0.000793457	325.257	1	temp/spectra_filtered.mgf8597	1	Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14	ESI	QQQ	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	2M+H	325.258	162.126	1	112345	N/A	CCCCOCCOCCO	InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3	N/A	3	Positive	GNPS-NIST14-MATCHES	325.258	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C8H18O3	OAYXUHPQHDHDDZ-UHFFFAOYSA-N	OAYXUHPQHDHDDZ	Organic oxygen compounds	Organooxygen compounds	Ethers			Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135965
CCMSLIB00006685024	6578	spectra_filtered.mgf	MONA.mgf	0.929477	633800.0	0	0.751231	13	0.000305176	406.234	1	temp/spectra_filtered.mgf6578	1	LISINOPRIL	ESI	qTof	isolated	MoNA	MoNA:MoNA033411	M+H	406.234	0.0	1	N/A	N/A	C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O	"""InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1"""	N/A	3	positive	MONA	406.234	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C21H31N3O5	RLAWWYSOJDYHDC-BZSNNMDCSA-N	RLAWWYSOJDYHDC	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006685024
CCMSLIB00000579667	14047	spectra_filtered.mgf	CASMI.mgf	0.929317	497000.0	0	2.29878	5	0.00050354	219.048	1	temp/spectra_filtered.mgf14047	1	Diphenylsulfone	LC-ESI	Orbitrap	Commercial	CASMI	CASMI2016	M+H	219.047	0.0	1	N/A	29117	O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1	"""InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H"""		1	 Positive	CASMI	219.047	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H10O2S	KZTYYGOKRVBIMI-UHFFFAOYSA-N	KZTYYGOKRVBIMI	Benzenoids	Benzene and substituted derivatives	Benzenesulfonyl compounds			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579667
CCMSLIB00010057147	20301	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.929208	2635500.0	0	3.13353	9	0.00250244	798.599	1	temp/spectra_filtered.mgf20301	1	PC(17:0/20:3); [M+H]+ C45H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	798.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	798.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057147
CCMSLIB00010056751	23798	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.929107	37450000.0	0	3.36402	10	0.00280762	834.598	1	temp/spectra_filtered.mgf23798	1	PC(18:2/22:4); [M+H]+ C48H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	834.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	834.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056751
CCMSLIB00010082743	24702	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.928763	6544800.0	0	5.17752	22	0.00439453	848.767	1	temp/spectra_filtered.mgf24702	1	TG(14:0/18:1/18:1); [M+NH4]+ C53H102N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	848.771	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	848.771	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082743
CCMSLIB00010091433	23694	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.928649	5356800.0	0	4.73066	16	0.00396729	838.629	1	temp/spectra_filtered.mgf23694	1	PC(20:0/20:4); [M+H]+ C48H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	838.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	838.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091433
CCMSLIB00010094367	23414	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.928431	1265700.0	0	0.423529	5	0.000305176	720.554	1	temp/spectra_filtered.mgf23414	1	PC(15:0/16:0); [M+H]+ C39H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	720.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	720.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094367
CCMSLIB00012791622	10929	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.928333	30170000.0	0	36.9369	5	0.0113831	308.165	1	temp/spectra_filtered.mgf10929	1	Z646418890	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	308.176	307.168	1	N/A	N/A	CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1	InChI=1S/C19H21N3O/c1-13(2)17-11-18(21-20-17)19(23)22(3)12-15-9-6-8-14-7-4-5-10-16(14)15/h4-11,13H,12H2,1-3H3,(H,20,21)	DTTVKSNSASILGG-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	308.176	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H21N3O	DTTVKSNSASILGG-UHFFFAOYSA-N	DTTVKSNSASILGG	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012791622
CCMSLIB00006122456	7676	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.928211	2401300.0	0	3.03526	6	0.000595093	196.061	1	temp/spectra_filtered.mgf7676	1	4-HYDROXY-BZ-GLY-OH - 30.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	196.06	0.0	1		N/A	c1cc(ccc1C(=O)NCC(=O)O)O	InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	196.06	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H9NO4	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	ZMHLUFWWWPBTIU	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006122456
CCMSLIB00010064872	23679	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.928094	3611000.0	0	2.07392	10	0.00164795	794.604	1	temp/spectra_filtered.mgf23679	1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	794.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064872
CCMSLIB00003135312	13031	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.927814	34300.0	0	1.11966	6	0.000198364	177.164	1	temp/spectra_filtered.mgf13031	1	Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14	ESI	Q-TOF	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H-H2O	177.164	0.0	1	31499726	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	177.164	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135312
CCMSLIB00012268979	22751	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.927791	26467000.0	0	6.71829	14	0.00372314	554.176	1	temp/spectra_filtered.mgf22751	1	Umbralisib	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	554.18	571.183	1	N/A	N/A	CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1	"""InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1"""	IUVCFHHAEHNCFT-INIZCTEOSA-N	1	Positive	PRIVATE-LIB	554.18	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C31H24F3N5O3	IUVCFHHAEHNCFT-UHFFFAOYSA-N	IUVCFHHAEHNCFT	Phenylpropanoids and polyketides	Isoflavonoids	Isoflav-2-enes				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268979
CCMSLIB00010098375	21861	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.927772	4400400.0	0	4.39705	9	0.00378418	860.613	1	temp/spectra_filtered.mgf21861	1	PC(20:1/22:6); [M+H]+ C50H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	860.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	860.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010098375
CCMSLIB00003138233	22105	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.927645	2447000.0	0	3.0256	6	0.00231934	766.573	1	temp/spectra_filtered.mgf22105	1	Spectral Match to Eicosapentaenoyl PAF C-16 from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	766.571	0.0	1	132196282	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	766.571	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138233
CCMSLIB00005884103	1620	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.927535	1924000.0	0	0.0	6	0.0	175.119	1	temp/spectra_filtered.mgf1620	1	L-ARGININE - 40.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	175.119	0.0	1	1119-34-2	N/A	N[C@@H](CCCN=C(N)N)C(O)=O	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	175.119	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H14N4O2	ODKSFYDXXFIFQN-BYPYZUCNSA-N	ODKSFYDXXFIFQN	N/A	N/A	N/A	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884103
CCMSLIB00010065165	21218	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.927382	27578300.0	0	3.71944	8	0.00292969	787.666	1	temp/spectra_filtered.mgf21218	1	SM(d18:1/22:0); [M+H]+ C45H92N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	787.669	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	787.669	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065165
CCMSLIB00005738576	16572	spectra_filtered.mgf	MASSBANK.mgf	0.926804	215500.0	0	0.245904	5	9.15527e-05	372.311	1	temp/spectra_filtered.mgf16572	1	Massbank:RP025402 Tetradecanoyl-L-Carnitine|L-Myristoylcarnitine|(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate	ESI	qTof	Isolated	Massbank	Massbank	M+H	372.311	0.0	1	N/A	N/A	CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1	N/A	3	Positive	MASSBANK	372.311	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	PSHXNVGSVNEJBD-LJQANCHMSA-N	PSHXNVGSVNEJBD	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738576
CCMSLIB00010081108	23770	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.926694	5122400.0	0	3.49412	10	0.00268555	768.588	1	temp/spectra_filtered.mgf23770	1	PC(O-16:0/20:4); [M+H]+ C44H83N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	768.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	768.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081108
CCMSLIB00006680054	11580	spectra_filtered.mgf	MONA.mgf	0.92662	920400.0	0	0.458108	23	0.000213623	466.316	1	temp/spectra_filtered.mgf11580	1	GLYCOCHOLIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038723	M+H	466.316	0.0	1	N/A	N/A	C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]4(C)CC[C@H](C[C@H]4C[C@H]3O)O	"""InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1"""	N/A	3	positive	MONA	466.316	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C26H43NO6	RFDAIACWWDREDC-FRVQLJSFSA-N	RFDAIACWWDREDC	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680054
CCMSLIB00010056449	23746	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.926533	3026000.0	0	1.23291	12	0.000915527	742.574	1	temp/spectra_filtered.mgf23746	1	PC(O-16:1/18:2); [M+H]+ C42H81N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	742.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	742.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056449
CCMSLIB00010063096	23170	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.926524	1445400.0	0	0.0	7	0.0	799.669	1	temp/spectra_filtered.mgf23170	1	SM(d17:1/24:1); [M+H]+ C46H92N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	799.669	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	799.669	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063096
CCMSLIB00003134571	20905	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.926294	1839500.0	0	1.65902	8	771.576	772.585	2	temp/spectra_filtered.mgf20905	1	Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	772.586	771.614	1	799268636	N/A	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	772.586	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	DSWOVBIRJNAJAF-NVJOKYTBSA-N	DSWOVBIRJNAJAF	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134571
CCMSLIB00010094571	21035	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.926252	17845000.0	0	4.807	14	0.00390625	812.613	1	temp/spectra_filtered.mgf21035	1	PC(18:0/20:3); [M+H]+ C46H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	812.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	812.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094571
CCMSLIB00012362192	6073	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.926131	180000.0	0	0.310213	7	9.15527e-05	295.129	1	temp/spectra_filtered.mgf6073	1	H-gamma-glu-phe-oh	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	295.129	294.122	1	N/A	N/A	N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O	InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1	XHHOHZPNYFQJKL-QWRGUYRKSA-N	1	Positive	MSNLIB-POSITIVE	295.129	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H18N2O5	XHHOHZPNYFQJKL-QWRGUYRKSA-N	XHHOHZPNYFQJKL	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012362192
CCMSLIB00005762862	7516	spectra_filtered.mgf	MASSBANK.mgf	0.925978	441700.0	0	1.43871	6	0.000305176	212.118	1	temp/spectra_filtered.mgf7516	1	Massbank:LU084504 1,3-Diphenylguanidine|1,2-diphenylguanidine	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	212.118	0.0	1	102-06-7	N/A	N=C(NC1=CC=CC=C1)NC1=CC=CC=C1	1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)	N/A	3	Positive	MASSBANK	212.118	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H13N3	OWRCNXZUPFZXOS-UHFFFAOYSA-N	OWRCNXZUPFZXOS	N/A	N/A	N/A			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762862
CCMSLIB00012247511	10448	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.925918	16608000.0	0	1.63899	13	0.000701904	428.255	1	temp/spectra_filtered.mgf10448	1	RANOLAZINE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	428.254	427.247	1	N/A	N/A	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	"""InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)"""	XKLMZUWKNUAPSZ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	428.254	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H33N3O4	XKLMZUWKNUAPSZ-UHFFFAOYSA-N	XKLMZUWKNUAPSZ	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247511
CCMSLIB00003136087	13932	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.925807	739700.0	0	0.474305	5	0.000106812	225.196	1	temp/spectra_filtered.mgf13932	1	Spectral Match to 1,3-Dicyclohexylurea from NIST14	ESI	QqQ	Isolated	Data from Pieter Dorrestein;Ruben Abagayan	Data deposited by lfnothias	M+H	225.196	0.0	1	2387237	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	225.196	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136087
CCMSLIB00012282345	13353	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.925779	756400.0	0	0.0	10	0.0	390.145	1	temp/spectra_filtered.mgf13353	1	Tadalafil	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	390.145	389.138	1	N/A	N/A	CN1CC(=O)N2[C@H](c3cc4c(cc3)OCO4)c3c(C[C@@H]2C1=O)c1ccccc1[nH]3	InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1	WOXKDUGGOYFFRN-IIBYNOLFSA-N	1	Positive	MSNLIB-POSITIVE	390.145	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H19N3O4	WOXKDUGGOYFFRN-IIBYNOLFSA-N	WOXKDUGGOYFFRN	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012282345
CCMSLIB00000579680	10398	spectra_filtered.mgf	CASMI.mgf	0.925749	384300.0	0	0.770846	8	0.000213623	277.128	1	temp/spectra_filtered.mgf10398	1	0055_Triethylcitrate	LC-ESI	Orbitrap	Commercial	CASMI	CASMI2016	M+H	277.128	0.0	1	N/A	5281708	CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	"""InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3"""	N/A	1	 Positive	CASMI	277.128	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H20O7	DOOTYTYQINUNNV-UHFFFAOYSA-N	DOOTYTYQINUNNV	Organic acids and derivatives	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	Fatty esters	Wax monoesters	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579680
CCMSLIB00005747606	4134	spectra_filtered.mgf	MASSBANK.mgf	0.92566	193000.0	0	0.980882	9	0.000305176	311.124	1	temp/spectra_filtered.mgf4134	1	Massbank:PR311057 Glutamyltyrosine	ESI	qTof	Isolated	Massbank	Massbank	M+H	311.124	0.0	1	N/A	N/A	O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1	1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)	N/A	3	Positive	MASSBANK	311.124	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H18N2O6	VVLXCWVSSLFQDS-UHFFFAOYSA-N	VVLXCWVSSLFQDS	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747606
CCMSLIB00010056671	21142	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.925627	667500.0	0	0.973645	5	0.000671387	689.559	1	temp/spectra_filtered.mgf21142	1	SM(d18:1/15:0); [M+H]+ C38H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	689.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	689.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056671
CCMSLIB00005773559	10157	spectra_filtered.mgf	MASSBANK.mgf	0.92561	2063000.0	0	1.04797	9	0.000305176	291.207	1	temp/spectra_filtered.mgf10157	1	Massbank:AU204502 D617|2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile	ESI	qTof	Isolated	Massbank	Massbank	M+H	291.207	0.0	1	34245-14-2	N/A	CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1	1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3	N/A	3	Positive	MASSBANK	291.207	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	WLOBUUJURNEQCL-UHFFFAOYSA-N	WLOBUUJURNEQCL	Benzenoids	Benzene and substituted derivatives	Phenylbutylamines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773559
CCMSLIB00010079114	19550	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.92544	531500.0	0	0.180699	5	0.00012207	675.544	1	temp/spectra_filtered.mgf19550	1	SM(d16:1/16:0); [M+H]+ C37H76N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	675.544	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	675.544	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079114
CCMSLIB00012256881	6715	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.925437	32100.0	0	0.790511	5	0.000106812	135.117	1	temp/spectra_filtered.mgf6715	1	18680-27-8	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+H]+	135.117	170.131	1	N/A	N/A	CC1(C)C2CC(O)C(C)(O)C1C2	"""InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1"""	MOILFCKRQFQVFS-OORONAJNSA-N	1	Positive	PRIVATE-LIB	135.117	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H18O2	MOILFCKRQFQVFS-UHFFFAOYSA-N	MOILFCKRQFQVFS	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Pinane monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012256881
CCMSLIB00012249715	2112	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.92437	376000.0	0	2.28771	6	0.000411987	180.087	1	temp/spectra_filtered.mgf2112	1	D-Lyxo-Hex-2-ulo-Pyranose	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	180.087	180.063	1	N/A	N/A	OCC1(O)OCC(O)C(O)C1O	"""InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1"""	LKDRXBCSQODPBY-OEXCPVAWSA-N	1	Positive	PRIVATE-LIB	180.087	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H12O6	LKDRXBCSQODPBY-UHFFFAOYSA-N	LKDRXBCSQODPBY	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249715
CCMSLIB00006115573	14688	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.924314	20544000.0	0	1.08429	18	0.000488281	450.322	1	temp/spectra_filtered.mgf14688	1	GUDCA - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	450.322	0.0	1		N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	450.322	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO5	GHCZAUBVMUEKKP-XROMFQGDSA-N	GHCZAUBVMUEKKP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115573
CCMSLIB00010089877	22747	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.924241	3380200.0	0	3.95427	8	0.00317383	802.63	1	temp/spectra_filtered.mgf22747	1	PC(18:0/19:1); [M+H]+ C45H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	802.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	802.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089877
CCMSLIB00010096769	14755	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.923927	4064100.0	0	1.50349	8	0.000854492	568.339	1	temp/spectra_filtered.mgf14755	1	PC(22:6/0:0); [M+H]+ C30H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	568.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	568.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010096769
CCMSLIB00010065062	21845	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.923824	699900.0	0	2.21193	5	0.00170898	772.62	1	temp/spectra_filtered.mgf21845	1	PC(O-18:0/18:2); [M+H]+ C44H87N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	772.622	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	772.622	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065062
CCMSLIB00012267463	17384	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.923669	224200.0	0	1.94844	8	0.000701904	360.238	1	temp/spectra_filtered.mgf17384	1	Gepirone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	360.239	359.232	1	N/A	N/A	CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1	"""InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3"""	QOIGKGMMAGJZNZ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	360.239	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H29N5O2	QOIGKGMMAGJZNZ-UHFFFAOYSA-N	QOIGKGMMAGJZNZ	Organoheterocyclic compounds	Diazinanes	Piperazines	Lysine alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267463
CCMSLIB00010056449	21852	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.923621	918400.0	0	1.23291	8	0.000915527	742.574	1	temp/spectra_filtered.mgf21852	1	PC(O-16:1/18:2); [M+H]+ C42H81N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	742.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	742.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056449
CCMSLIB00010081512	23323	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.923481	4796600.0	0	3.2947	8	0.00262451	796.583	1	temp/spectra_filtered.mgf23323	1	PC(17:0/20:4); [M+H]+ C45H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	796.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	796.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081512
CCMSLIB00012249708	18725	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.923423	352100.0	0	1.25062	16	0.000793457	634.453	1	temp/spectra_filtered.mgf18725	1	Nonoxynol-9	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	634.452	616.419	1	N/A	N/A	CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	"""InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3"""	FBWNMEQMRUMQSO-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	634.452	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C33H60O10	FBWNMEQMRUMQSO-UHFFFAOYSA-N	FBWNMEQMRUMQSO	Organic oxygen compounds	Organooxygen compounds	Ethers	Glycerophospholipids		Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249708
CCMSLIB00010094409	21227	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.923212	1459200.0	0	2.13458	7	0.00170898	800.615	1	temp/spectra_filtered.mgf21227	1	PC(18:1/19:1); [M+H]+ C45H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	800.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	800.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094409
CCMSLIB00010101343	17084	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.923168	15065700.0	0	0.448508	10	0.000244141	544.34	1	temp/spectra_filtered.mgf17084	1	PC(0:0/20:4); [M+H]+ C28H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	544.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	544.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101343
CCMSLIB00010101813	18440	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.922978	1990100.0	0	0.164843	21	0.00012207	740.523	1	temp/spectra_filtered.mgf18440	1	PE(16:0/20:4); [M+H]+ C41H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	740.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	740.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101813
CCMSLIB00006115239	16216	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.922761	802500.0	0	0.0	5	0.0	296.024	1	temp/spectra_filtered.mgf16216	1	Diclofenac - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	296.024	0.0	1		N/A	c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	296.024	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H11Cl2NO2	DCOPUUMXTXDBNB-UHFFFAOYSA-N	DCOPUUMXTXDBNB	Benzenoids	Benzene and substituted derivatives	Halobenzenes				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115239
CCMSLIB00006117418	1109	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.922597	146400.0	0	7.13169	7	0.00241089	338.051	1	temp/spectra_filtered.mgf1109	1	Famotidine - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	338.053	0.0	1		N/A	c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	338.053	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H15N7O2S3	XUFQPHANEAPEMJ-UHFFFAOYSA-N	XUFQPHANEAPEMJ	Organoheterocyclic compounds	Azoles	Thiazoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117418
CCMSLIB00010101545	21894	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.922552	3160200.0	0	3.77483	8	0.00311279	824.614	1	temp/spectra_filtered.mgf21894	1	PC(19:0/20:4); [M+H]+ C47H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	824.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	824.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101545
CCMSLIB00010101475	22181	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.922436	2006800.0	0	0.169412	8	0.00012207	720.554	1	temp/spectra_filtered.mgf22181	1	PC(15:0/16:0); [M+H]+ C39H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	720.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	720.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101475
CCMSLIB00005738101	8236	spectra_filtered.mgf	MASSBANK.mgf	0.922253	13257000.0	0	1.17291	5	0.000305176	260.186	1	temp/spectra_filtered.mgf8236	1	Massbank:RP025502 Hexanoyl-L-Carnitine|L-Hexanoylcarnitine|(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate	ESI	qTof	Isolated	Massbank	Massbank	M+H	260.186	0.0	1	N/A	N/A	CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1	N/A	3	Positive	MASSBANK	260.186	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	VVPRQWTYSNDTEA-LLVKDONJSA-N	VVPRQWTYSNDTEA	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738101
CCMSLIB00012272315	8981	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.922085	1609300.0	0	4.26028	18	0.00210571	494.264	1	temp/spectra_filtered.mgf8981	1	Imatinib	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	494.266	493.259	1	N/A	N/A	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1	"""InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)"""	KTUFNOKKBVMGRW-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	494.266	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C29H31N7O	KTUFNOKKBVMGRW-UHFFFAOYSA-N	KTUFNOKKBVMGRW	Benzenoids	Benzene and substituted derivatives	Anilides	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272315
CCMSLIB00010082998	20634	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.921892	1040900.0	0	4.17535	7	0.00341797	818.603	1	temp/spectra_filtered.mgf20634	1	PC(P-18:0/22:6); [M+H]+ C48H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	818.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	818.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082998
CCMSLIB00010079704	20594	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.921646	2290000.0	0	1.6135	11	0.0012207	756.553	1	temp/spectra_filtered.mgf20594	1	PC(16:0/18:3); [M+H]+ C42H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	756.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	756.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079704
CCMSLIB00012266675	15220	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.921566	631100.0	0	1.56023	5	0.000610352	391.195	1	temp/spectra_filtered.mgf15220	1	meclizine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	391.194	390.186	1	N/A	N/A	Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1	"""InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3"""	OCJYIGYOJCODJL-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	391.194	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H27ClN2	OCJYIGYOJCODJL-UHFFFAOYSA-N	OCJYIGYOJCODJL	Benzenoids	Benzene and substituted derivatives	Diphenylmethanes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266675
CCMSLIB00003139111	5743	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.920991	215500.0	0	0.885191	7	0.000198364	224.092	1	temp/spectra_filtered.mgf5743	1	Spectral Match to N-Acetyl-L-tyrosine from NIST14	ESI	Q-TOF	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	224.092	0.0	1	537553	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	224.092	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139111
CCMSLIB00012255840	10472	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.920947	129000.0	0	1.53661	9	0.000396729	258.185	1	temp/spectra_filtered.mgf10472	1	Pirandamine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	258.185	257.178	1	N/A	N/A	CN(C)CCC1(C)OCCC2=C1Cc1ccccc21	"""InChI=1S/C17H23NO/c1-17(9-10-18(2)3)16-12-13-6-4-5-7-14(13)15(16)8-11-19-17/h4-7H,8-12H2,1-3H3"""	AMJPIGOYWBNJLP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	258.185	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H23NO	AMJPIGOYWBNJLP-UHFFFAOYSA-N	AMJPIGOYWBNJLP	N/A	N/A	N/A	Tryptophan alkaloids	Simple indole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012255840
CCMSLIB00013068595	6147	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.920839	81400.0	0	1.67309	6	0.000396729	237.123	1	temp/spectra_filtered.mgf6147	1	midodrine	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	237.123	254.127	1	N/A	N/A	COc1cc(C(O)CNC(=O)CN)c(OC)cc1	InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)	PTKSEFOSCHHMPD-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	237.123	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H18N2O4	PTKSEFOSCHHMPD-UHFFFAOYSA-N	PTKSEFOSCHHMPD	Benzenoids	Benzene and substituted derivatives	Methoxybenzenes	Tyrosine alkaloids	Phenylethylamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013068595
CCMSLIB00010094851	20750	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.920685	683400.0	0	0.869992	5	0.000610352	701.559	1	temp/spectra_filtered.mgf20750	1	SM(d18:2/16:0); [M+H]+ C39H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	701.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	701.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094851
CCMSLIB00012271657	4171	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.920679	180300.0	0	28.3208	9	0.00830078	293.106	1	temp/spectra_filtered.mgf4171	1	EDTA	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	293.098	292.091	1	N/A	N/A	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	"""InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)"""	KCXVZYZYPLLWCC-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	293.098	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H16N2O8	KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	Organic acids and derivatives	Carboxylic acids and derivatives	Tetracarboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012271657
CCMSLIB00012716653	9262	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.920156	591100.0	0	0.675255	9	0.000183105	271.165	1	temp/spectra_filtered.mgf9262	1	Candidate Glutamine-C8:1 (delta mass:124.0887)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	271.165	271.165	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	271.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716653
CCMSLIB00010063881	23688	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.919762	714300.0	0	2.45533	5	0.00189209	770.604	1	temp/spectra_filtered.mgf23688	1	PC(O-16:0/20:3); [M+H]+ C44H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	770.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	770.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063881
CCMSLIB00010056961	16258	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.919727	750300.0	0	0.117299	6	6.10352e-05	520.34	1	temp/spectra_filtered.mgf16258	1	PC(18:2/0:0); [M+H]+ C26H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	520.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	520.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056961
CCMSLIB00010085033	18755	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.919337	2770700.0	0	3.68714	7	793.557	794.567	2	temp/spectra_filtered.mgf18755	1	PC(17:1/20:4); [M+H]+ C45H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	794.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085033
CCMSLIB00000005792	14991	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART1.mgf	0.919282	24969000.0	0	5.05525	17	0.0045166	893.443	1	temp/spectra_filtered.mgf14991	1	Valsartan	LC-ESI	qTof	Isolated	Sirenas	Ed Esquenazi 	M+H	893.447	435.227	1	N/A	N/A	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1	N/A	3	Positive	GNPS-SELLECKCHEM-FDA-PART1	893.447	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H29N5O3	ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005792
CCMSLIB00010063568	18592	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.918996	796200.0	0	0.271049	6	0.000183105	675.544	1	temp/spectra_filtered.mgf18592	1	SM(d16:1/16:0); [M+H]+ C37H76N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	675.544	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	675.544	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063568
CCMSLIB00010074563	24488	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.918862	1347600.0	0	1.96989	7	0.00152588	774.599	1	temp/spectra_filtered.mgf24488	1	PC(17:0/18:1); [M+H]+ C43H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	774.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	774.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074563
CCMSLIB00003137290	22454	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.91874	53000.0	0	1.14183	6	0.000305176	267.268	1	temp/spectra_filtered.mgf22454	1	Spectral Match to cis,cis-9,12-Octadecadien-1-ol from NIST14	ESI	HCD	Isolated	Data from Pieter C Dorrestein	Data deposited by negarg	M+H	267.268	0.0	1	506434	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	267.268	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137290
CCMSLIB00010101343	15942	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.918683	5598500.0	0	0.0	9	0.0	544.34	1	temp/spectra_filtered.mgf15942	1	PC(0:0/20:4); [M+H]+ C28H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	544.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	544.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101343
CCMSLIB00010100001	21764	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.918465	1322200.0	0	4.01652	6	0.0032959	820.583	1	temp/spectra_filtered.mgf21764	1	PC(17:0/22:6); [M+H]+ C47H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	820.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	820.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010100001
CCMSLIB00010056961	17105	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.918426	27548600.0	0	0.469194	11	0.000244141	520.34	1	temp/spectra_filtered.mgf17105	1	PC(18:2/0:0); [M+H]+ C26H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	520.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	520.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056961
CCMSLIB00010082662	21568	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.918277	1153400.0	0	1.90334	5	0.00152588	801.683	1	temp/spectra_filtered.mgf21568	1	SM(d18:1/23:0); [M+H]+ C46H94N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	801.685	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	801.685	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082662
CCMSLIB00010101545	20148	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.91808	1250100.0	0	3.77483	6	0.00311279	824.614	1	temp/spectra_filtered.mgf20148	1	PC(19:0/20:4); [M+H]+ C47H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	824.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	824.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101545
CCMSLIB00010061966	23253	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.917845	929700.0	0	1.0256	5	0.000793457	773.653	1	temp/spectra_filtered.mgf23253	1	SM(d17:1/22:0); [M+H]+ C44H90N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	773.654	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	773.654	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061966
CCMSLIB00010064872	18516	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.917778	2732200.0	0	0.614495	10	0.000488281	794.606	1	temp/spectra_filtered.mgf18516	1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	794.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064872
CCMSLIB00010094397	21477	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.917731	1291000.0	0	3.83209	6	0.00286865	748.583	1	temp/spectra_filtered.mgf21477	1	PC(16:0/17:0); [M+H]+ C41H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	748.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	748.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094397
CCMSLIB00005732505	11385	spectra_filtered.mgf	MASSBANK.mgf	0.917715	174000.0	0	1.18078	5	0.000198364	167.994	1	temp/spectra_filtered.mgf11385	1	Massbank:EQ319002 2-Mercaptobenzothiazole|1,3-Benzothiazole-2(3H)-thione|3H-1,3-benzothiazole-2-thione	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	167.994	0.0	1	149-30-4	N/A	S=C2Sc1ccccc1N2	1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)	N/A	3	Positive	MASSBANK	167.994	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C7H5NS2	YXIWHUQXZSMYRE-UHFFFAOYSA-N	YXIWHUQXZSMYRE	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732505
CCMSLIB00010057169	20007	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.917532	1167100.0	0	2.592	6	0.0020752	800.615	1	temp/spectra_filtered.mgf20007	1	PC(18:1/19:1); [M+H]+ C45H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	800.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	800.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057169
CCMSLIB00010116899	8045	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.917241	362300.0	0	3.08778	5	0.00050354	163.076	1	temp/spectra_filtered.mgf8045	1	"""1-acetyl-2,4-dimethoxybenzene CollisionEnergy:205060"""	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H-H2O	163.075	0.0	1	N/A	N/A	COc1ccc(C(C)=O)c(OC)c1	"""InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3"""	N/A	3	Positive	BERKELEY-LAB	163.075	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H12O3	VQTDPCRSXHFMOL-UHFFFAOYSA-N	VQTDPCRSXHFMOL	Organic oxygen compounds	Organooxygen compounds	Carbonyl compounds	Phloroglucinols	Acyl phloroglucinols	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116899
CCMSLIB00005775909	16168	spectra_filtered.mgf	MASSBANK.mgf	0.917146	2295600.0	0	1.20049	12	0.000671387	559.261	1	temp/spectra_filtered.mgf16168	1	Massbank:AU112901 Atorvastatin|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	559.26	0.0	1	134523-03-8	N/A	CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)/C(=N/c4ccccc4)/O	1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1	N/A	3	Positive	MASSBANK	559.26	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C33H35FN2O5	XUKUURHRXDUEBC-KAYWLYCHSA-N	XUKUURHRXDUEBC	Organoheterocyclic compounds	Pyrroles	Substituted pyrroles				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005775909
CCMSLIB00012255872	11320	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.917045	4638000.0	0	0.253468	17	9.15527e-05	361.201	1	temp/spectra_filtered.mgf11320	1	prednisolone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	361.201	360.194	1	N/A	N/A	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	"""InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1"""	OIGNJSKKLXVSLS-VWUMJDOOSA-N	1	Positive	PRIVATE-LIB	361.201	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H28O5	OIGNJSKKLXVSLS-UHFFFAOYSA-N	OIGNJSKKLXVSLS	Lipids and lipid-like molecules	Steroids and steroid derivatives	Hydroxysteroids	Steroids	Pregnane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012255872
CCMSLIB00006678166	24669	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.916856	9514300.0	0	0.417668	17	0.000366211	876.799	1	temp/spectra_filtered.mgf24669	1	TAG (16:0/18:1/18:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	876.799	876.8	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	876.799	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678166
CCMSLIB00010064955	23917	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.916598	5039900.0	0	0.555909	22	0.000427246	768.554	1	temp/spectra_filtered.mgf23917	1	PE(18:0/20:4); [M+H]+ C43H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	768.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	768.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064955
CCMSLIB00003135716	19641	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.916567	1008900.0	0	2.90456	8	545.348	546.354	2	temp/spectra_filtered.mgf19641	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+Na	546.352	523.364	1	19420576	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	546.352	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	IHNKQIMGVNPMTC-RUZDIDTESA-N	IHNKQIMGVNPMTC	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135716
CCMSLIB00011906050	17608	spectra_filtered.mgf	TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf	0.916123	298800.0	0	1.2328	5	0.000289917	235.169	1	temp/spectra_filtered.mgf17608	1	Petasol	ESI	Orbitrap	Isolated	Daniel Petras	"""Christian Geibel, Giovanni Andrea Vitale"""	M+H	235.169	234.162	1	N/A	N/A	CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)O	InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3	N/A	1	Positive	TUEBINGEN-NATURAL-PRODUCT-COLLECTION	235.169	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H22O2	AJFPOVBARCSOLH-UHFFFAOYSA-N	AJFPOVBARCSOLH	Lipids and lipid-like molecules	Prenol lipids	Sesquiterpenoids	Sesquiterpenoids	Eremophilane sesquiterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906050
CCMSLIB00010101545	23383	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.916095	1605400.0	0	3.25672	7	0.00268555	824.614	1	temp/spectra_filtered.mgf23383	1	PC(19:0/20:4); [M+H]+ C47H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	824.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	824.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101545
CCMSLIB00010081512	19367	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.916021	3856700.0	0	3.52456	8	795.573	796.583	2	temp/spectra_filtered.mgf19367	1	PC(17:0/20:4); [M+H]+ C45H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	796.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	796.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081512
CCMSLIB00006678147	16605	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.915593	897100.0	0	0.987776	8	0.000488281	494.324	1	temp/spectra_filtered.mgf16605	1	Lyso PC (16:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+H	494.324	494.323	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	494.324	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678147
CCMSLIB00006115573	13052	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.915526	1649100.0	0	1.08429	18	0.000488281	450.322	1	temp/spectra_filtered.mgf13052	1	GUDCA - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	450.322	0.0	1		N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	450.322	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO5	GHCZAUBVMUEKKP-XROMFQGDSA-N	GHCZAUBVMUEKKP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115573
CCMSLIB00000841840	12171	spectra_filtered.mgf	MASSBANKEU.mgf	0.915378	417300.0	0	0.307094	9	9.15527e-05	298.126	1	temp/spectra_filtered.mgf12171	1	MassbankEU:SM850903 Duloxetine|(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	298.126	0.0	1	136434-34-9	N/A	CNCC[C@H](Oc1cccc2ccccc12)c1cccs1	1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1	N/A	3	Positive	MASSBANKEU	298.126	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H19NOS	ZEUITGRIYCTCEM-KRWDZBQOSA-N	ZEUITGRIYCTCEM	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841840
CCMSLIB00000210039	7500	spectra_filtered.mgf	MASSBANK.mgf	0.914883	677000.0	0	1.95172	8	0.000488281	250.18	1	temp/spectra_filtered.mgf7500	1	Massbank:EA265710 N,O-Didesmethylvenlafaxine|4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	250.18	0.0	1	135308-74-6	N/A	OC2(C(c1ccc(O)cc1)CNC)CCCCC2	1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3	N/A	3	Positive	MASSBANK	250.18	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H23NO2	MMSWXJSQCAEDLK-UHFFFAOYSA-N	MMSWXJSQCAEDLK	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210039
CCMSLIB00010090781	17688	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.914878	32124500.0	0	0.430397	13	0.000213623	496.34	1	temp/spectra_filtered.mgf17688	1	PC(0:0/16:0); [M+H]+ C24H51N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	496.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	496.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090781
CCMSLIB00000841631	18049	spectra_filtered.mgf	MASSBANKEU.mgf	0.914486	4555500.0	0	0.53506	12	0.000213623	399.251	1	temp/spectra_filtered.mgf18049	1	MassbankEU:SM824402 Tri(butoxyethyl) phosphate|tris(2-butoxyethyl) phosphate	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	399.251	0.0	1	78-51-3	N/A	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3	N/A	3	Positive	MASSBANKEU	399.251	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H39O7P	WTLBZVNBAKMVDP-UHFFFAOYSA-N	WTLBZVNBAKMVDP	Organic acids and derivatives	Organic phosphoric acids and derivatives	Phosphate esters	Glycerophospholipids		Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841631
CCMSLIB00010056671	18015	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.914311	617900.0	0	1.15067	7	0.000793457	689.559	1	temp/spectra_filtered.mgf18015	1	SM(d18:1/15:0); [M+H]+ C38H78N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	689.56	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	689.56	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056671
CCMSLIB00003136331	18471	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.91423	196800.0	0	1.26692	8	0.000396729	313.143	1	temp/spectra_filtered.mgf18471	1	Spectral Match to Benzyl butyl phthalate from NIST14	ESI	qTof	Isolated	Data from System Wide MS course 	Data deposited by daniel	M+H	313.143	312.136	1	85687	N/A	CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2	InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3	N/A	3	Positive	GNPS-NIST14-MATCHES	313.143	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H20O4	IRIAEXORFWYRCZ-UHFFFAOYSA-N	IRIAEXORFWYRCZ	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Phenolic acids (C6-C1)	Simple phenolic acids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136331
CCMSLIB00012268568	9730	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.913941	74083000.0	0	1.66627	5	0.000305176	183.149	1	temp/spectra_filtered.mgf9730	1	SCHEMBL3152635	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	183.149	183.126	1	N/A	N/A	NCC1(CC(=O)O)CC2CCCC21	"""InChI=1S/C10H17NO2/c11-6-10(5-9(12)13)4-7-2-1-3-8(7)10/h7-8H,1-6,11H2,(H,12,13)"""	JXSBZOVCVUSLIO-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	183.149	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H17NO2	JXSBZOVCVUSLIO-UHFFFAOYSA-N	JXSBZOVCVUSLIO	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268568
CCMSLIB00010103983	7463	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.913775	4216200.0	0	1.21622	15	162.092	163.099	2	temp/spectra_filtered.mgf7463	1	Conquinine CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+2H]	163.099	0.0	1	N/A	N/A	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	"""InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	163.099	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C20H24N2O2	LOUPRKONTZGTKE-UHFFFAOYSA-N	LOUPRKONTZGTKE	N/A	N/A	N/A	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103983
CCMSLIB00003135929	18947	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.913629	145600.0	0	0.332686	5	0.000183105	550.386	1	temp/spectra_filtered.mgf18947	1	Spectral Match to 1-O-Hexadecyl-2-O-(2E-butenoyl)-sn-glyceryl-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	550.386	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	550.386	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135929
CCMSLIB00012268370	9238	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.913546	344500.0	0	4.3014	10	0.00167847	390.212	1	temp/spectra_filtered.mgf9238	1	alfuzosin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	390.214	389.206	1	N/A	N/A	COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1	"""InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)"""	WNMJYKCGWZFFKR-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	390.214	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H27N5O4	WNMJYKCGWZFFKR-UHFFFAOYSA-N	WNMJYKCGWZFFKR	Organoheterocyclic compounds	Diazanaphthalenes	Benzodiazines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268370
CCMSLIB00012255529	14709	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.913544	3123500.0	0	2.71799	5	0.00109863	404.207	1	temp/spectra_filtered.mgf14709	1	Prazobind	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	404.208	421.211	1	N/A	N/A	COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1	"""InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)"""	MXXRJJCMLRPJOF-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	404.208	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C23H27N5O3	MXXRJJCMLRPJOF-UHFFFAOYSA-N	MXXRJJCMLRPJOF	Organoheterocyclic compounds	Diazinanes	Piperazines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012255529
CCMSLIB00003134732	19981	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.913496	2510500.0	0	2.33743	8	0.000701904	300.29	1	temp/spectra_filtered.mgf19981	1	Spectral Match to Palmitoyl ethanolamide from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H	300.289	299.282	1	544310	N/A	CCCCCCCCCCCCCCCC(=O)NCCO	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)	N/A	3	Positive	GNPS-NIST14-MATCHES	300.289	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H37NO2	HXYVTAGFYLMHSO-UHFFFAOYSA-N	HXYVTAGFYLMHSO	Organic acids and derivatives	Carboximidic acids and derivatives	Carboximidic acids	Fatty amides	N-acyl ethanolamines (endocannabinoids)	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134732
CCMSLIB00010057611	24695	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.913429	740600.0	0	1.90105	20	0.00158691	834.753	1	temp/spectra_filtered.mgf24695	1	TG(16:0/16:1/17:1); [M+NH4]+ C52H100N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	834.755	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	834.755	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057611
CCMSLIB00010081512	21440	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.913315	2268100.0	0	3.75443	8	795.573	796.583	2	temp/spectra_filtered.mgf21440	1	PC(17:0/20:4); [M+H]+ C45H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	796.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	796.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081512
CCMSLIB00010082266	22290	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.912721	323200.0	0	3.56446	5	0.00280762	787.666	1	temp/spectra_filtered.mgf22290	1	SM(d18:1/22:0); [M+H]+ C45H92N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	787.669	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	787.669	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082266
CCMSLIB00003135619	15907	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.91261	6458700.0	0	1.56133	12	0.000518799	332.28	1	temp/spectra_filtered.mgf15907	1	Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14	ESI	QQQ	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+NH4	332.279	314.246	1	25597335	N/A	CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO	InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3	N/A	3	Positive	GNPS-NIST14-MATCHES	332.279	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	JIMHRFRMUJZRFD-UHFFFAOYSA-N	JIMHRFRMUJZRFD	Organic oxygen compounds	Organooxygen compounds	Carbonyl compounds	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135619
CCMSLIB00010065038	23678	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.9126	718000.0	0	3.90749	5	0.00311279	796.619	1	temp/spectra_filtered.mgf23678	1	PC(O-18:0/20:4); [M+H]+ C46H87N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	796.622	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	796.622	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065038
CCMSLIB00012263026	18009	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.912383	2147500.0	0	4.38528	6	0.00201416	459.302	1	temp/spectra_filtered.mgf18009	1	QUINPIROLE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-H2O+K]+	459.3	219.174	1	N/A	N/A	CCCN1CCCC2Cc3c(cn[nH]3)CC21	"""InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1"""	FTSUPYGMFAPCFZ-ZWNOBZJWSA-N	1	Positive	PRIVATE-LIB	459.3	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C13H21N3	FTSUPYGMFAPCFZ-UHFFFAOYSA-N	FTSUPYGMFAPCFZ	Organic nitrogen compounds	Organonitrogen compounds	Amines	Lysine alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012263026
CCMSLIB00005465582	11796	spectra_filtered.mgf	BILELIB19.mgf	0.911886	1654900.0	0	1.18217	22	0.000610352	516.3	1	temp/spectra_filtered.mgf11796	1	"""2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid"""	ESI	qTof	crude	Dorrestein	Emily Gentry	M+H	516.299	515.292	1			[H][C@@]12[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1C[C@H](O)[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C	"""InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1"""	N/A	1	Positive	BILELIB19	516.299	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H45NO7S	WBWWGRHZICKQGZ-HZAMXZRMSA-N	WBWWGRHZICKQGZ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465582
CCMSLIB00005736064	18283	spectra_filtered.mgf	MASSBANK.mgf	0.911607	309200.0	0	2.06165	12	0.000579834	281.248	1	temp/spectra_filtered.mgf18283	1	Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	281.247	0.0	1	60-33-3	N/A	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	N/A	3	Positive	MASSBANK	281.247	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H32O2	OYHQOLUKZRVURQ-HZJYTTRNSA-N	OYHQOLUKZRVURQ	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064
CCMSLIB00012260610	19082	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.911443	317500.0	0	3.29144	13	0.00149536	454.316	1	temp/spectra_filtered.mgf19082	1	Saletamide	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+NH4]+	454.318	236.152	1	N/A	N/A	CCN(CC)CCNC(=O)c1ccccc1O	"""InChI=1S/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-7-5-6-8-12(11)16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)"""	VSSAPBSVPUSKPK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	454.318	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C13H20N2O2	VSSAPBSVPUSKPK-UHFFFAOYSA-N	VSSAPBSVPUSKPK	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012260610
CCMSLIB00012249545	16591	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.911392	3546800.0	0	10.475	6	0.003479	332.12	1	temp/spectra_filtered.mgf16591	1	Sapanisertib	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	332.123	309.134	1	N/A	N/A	CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21	"""InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)"""	GYLDXIAOMVERTK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	332.123	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H15N7O	GYLDXIAOMVERTK-UHFFFAOYSA-N	GYLDXIAOMVERTK	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249545
CCMSLIB00010081943	24773	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.910905	4188800.0	0	3.1168	23	0.00280762	900.799	1	temp/spectra_filtered.mgf24773	1	TG(18:1/18:1/18:2); [M+NH4]+ C57H106N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	900.802	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	900.802	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081943
CCMSLIB00012309100	9509	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.910631	2224000.0	0	0.88677	9	0.000305176	344.143	1	temp/spectra_filtered.mgf9509	1	117977-21-6	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	344.143	343.135	1	N/A	N/A	COCCCOc1c(C)c(CSc2nc3ccccc3[nH]2)ncc1	InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)	BSXAHDOWMOSVAP-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	344.143	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H21N3O2S	BSXAHDOWMOSVAP-UHFFFAOYSA-N	BSXAHDOWMOSVAP	N/A	N/A	N/A	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012309100
CCMSLIB00005766726	15831	spectra_filtered.mgf	MASSBANK.mgf	0.910588	651600.0	0	1.31235	7	0.000396729	302.305	1	temp/spectra_filtered.mgf15831	1	Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	302.305	0.0	1	18924-66-8	N/A	CCCCCCCCCCCCCCN(CCO)CCO	1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3	N/A	3	Positive	MASSBANK	302.305	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H39NO2	CPHJEACXPATRSU-UHFFFAOYSA-N	CPHJEACXPATRSU	Organic nitrogen compounds	Organonitrogen compounds	Amines	Fatty acyls|Fatty amides	Fatty alcohols|N-acyl ethanolamines (endocannabinoids)	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766726
CCMSLIB00010101545	19428	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.910581	1084500.0	0	3.77483	6	0.00311279	824.614	1	temp/spectra_filtered.mgf19428	1	PC(19:0/20:4); [M+H]+ C47H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	824.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	824.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101545
CCMSLIB00003140237	18118	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.910492	844100.0	0	0.501041	17	0.000213623	426.358	1	temp/spectra_filtered.mgf18118	1	Spectral Match to Oleoyl L-carnitine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	426.358	425.35	1	13962055	N/A	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	426.358	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	IPOLTUVFXFHAHI-WHIOSMTNSA-N	IPOLTUVFXFHAHI	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140237
CCMSLIB00003135321	21945	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.910405	440400.0	0	2.46423	5	0.00195312	792.588	1	temp/spectra_filtered.mgf21945	1	Spectral Match to Docosahexaenoyl PAF C-16 from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by lamccall	M+H	792.59	658.481	1	132213855	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CC	InChI=1S/C36H68NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-21-15-13-11-9-7-2/h7,9,13,15,23,25,35H,6,8,10-12,14,16-22,24,26-34H2,1-5H3/p+1/t35-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	792.59	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	PNJOPEDVLDRQKM-PGUFJCEWSA-O	PNJOPEDVLDRQKM	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135321
CCMSLIB00000085318	14586	spectra_filtered.mgf	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf	0.910392	1159700.0	0	17.1085	13	0.00689697	403.139	1	temp/spectra_filtered.mgf14586	1	MLS000877030-01!Nobiletin478-01-3	LC-ESI	qTof	NIH Pharmacologically Active Library	Dorrestein	VP/LMS	M+H	403.132	402.131	1	N/A	N/A	COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2	InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3	N/A	1	Positive	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE	403.132	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H22O8	MRIAQLRQZPPODS-UHFFFAOYSA-N	MRIAQLRQZPPODS	Phenylpropanoids and polyketides	Flavonoids	O-methylated flavonoids	Flavonoids	Flavones	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000085318
CCMSLIB00005434446	4282	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.910302	528600.0	0	0.0	12	0.0	731.216	1	temp/spectra_filtered.mgf4282	1	Amoxicilin - Dark Web Drugs	ESI	Orbitrap	Other	Dorrestein	A. Lu	2M+H	731.216	0.0	1	26787-78-0	N/A	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1	N/A	3	Positive	GNPS-LIBRARY	731.216	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H19N3O5S	LSQZJLSUYDQPKJ-UHFFFAOYSA-N	LSQZJLSUYDQPKJ	Organoheterocyclic compounds	Lactams	Beta lactams	β-lactams	Penicillins	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005434446
CCMSLIB00010095203	23396	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.910281	426300.0	0	0.60725	5	0.000427246	703.575	1	temp/spectra_filtered.mgf23396	1	SM(d18:1/16:0); [M+H]+ C39H80N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	703.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	703.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095203
CCMSLIB00012269704	9940	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.909486	143300.0	0	2.13191	5	0.000396729	186.091	1	temp/spectra_filtered.mgf9940	1	PIRFENIDONE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	186.091	185.084	1	N/A	N/A	Cc1cn(-c2ccccc2)c(=O)cc1	"""InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3"""	ISWRGOKTTBVCFA-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	186.091	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H11NO	ISWRGOKTTBVCFA-UHFFFAOYSA-N	ISWRGOKTTBVCFA	Organoheterocyclic compounds	Pyridines and derivatives	Hydropyridines	Anthranilic acid alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269704
CCMSLIB00010068913	22152	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.909227	258900.0	0	0.241684	6	0.000183105	757.622	1	temp/spectra_filtered.mgf22152	1	SM(d18:2/20:0); [M+H]+ C43H86N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	757.622	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	757.622	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068913
CCMSLIB00010078053	19113	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.909183	812000.0	0	0.595389	7	0.000427246	717.591	1	temp/spectra_filtered.mgf19113	1	SM(d18:1/17:0); [M+H]+ C40H82N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	717.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	717.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010078053
CCMSLIB00003136528	21489	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.909147	167200.0	0	1.02018	11	0.000274658	269.226	1	temp/spectra_filtered.mgf21489	1	Spectral Match to Retinol from NIST14	ESI	Q-TOF	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	269.226	0.0	1	68268	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	269.226	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528
CCMSLIB00006678166	19975	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.908768	623500.0	0	1.60106	16	0.00140381	876.8	1	temp/spectra_filtered.mgf19975	1	TAG (16:0/18:1/18:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	876.799	876.8	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	876.799	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678166
CCMSLIB00010100001	19852	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.908693	1775700.0	0	4.38842	6	0.00360107	820.582	1	temp/spectra_filtered.mgf19852	1	PC(17:0/22:6); [M+H]+ C47H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	820.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	820.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010100001
CCMSLIB00010080263	22960	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.908437	1950000.0	0	1.55704	8	0.00109863	705.59	1	temp/spectra_filtered.mgf22960	1	SM(d18:0/16:0); [M+H]+ C39H82N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	705.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	705.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080263
CCMSLIB00010090961	23607	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.908417	5475500.0	0	4.15842	16	0.003479	836.614	1	temp/spectra_filtered.mgf23607	1	PC(18:0/22:5); [M+H]+ C48H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	836.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	836.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090961
CCMSLIB00006678146	16429	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.908275	593500.0	0	0.787806	7	0.000427246	542.324	1	temp/spectra_filtered.mgf16429	1	Lyso PC (20:5)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+H	542.324	542.324	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	542.324	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678146
CCMSLIB00003136264	6534	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.908031	1922100.0	0	26.6984	12	167.584	168.596	2	temp/spectra_filtered.mgf6534	1	Spectral Match to Hydroxychloroquine from NIST14	ESI	HCD	Isolated	Data from Rob Knight	Data deposited by rsilva	M+2H]	168.6	0.0	1	118423	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	168.6	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136264
CCMSLIB00006678077	20488	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.907688	417400.0	0	0.655773	6	0.000488281	744.589	1	temp/spectra_filtered.mgf20488	1	PAF (o-16:0/18:2)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+H	744.589	744.589	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	744.589	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678077
CCMSLIB00012717533	17285	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.907205	119500.0	0	0.596281	6	0.000213623	358.259	1	temp/spectra_filtered.mgf17285	1	Candidate Glutamic acid-C14:0 (delta mass:210.1983)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	358.259	358.259	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	358.259	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717533
CCMSLIB00003137012	17625	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.907085	2397400.0	0	1.84259	12	0.00088501	480.309	1	temp/spectra_filtered.mgf17625	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	ESI	HCD	Isolated	Data from Kevin Bush	Data deposited by fevargas	M+H	480.308	0.0	1	89576294	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	480.308	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137012
CCMSLIB00010081967	21014	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.907078	722200.0	0	2.15794	14	0.00189209	876.8	1	temp/spectra_filtered.mgf21014	1	TG(16:0/18:1/18:1); [M+NH4]+ C55H106N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	876.802	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	876.802	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081967
CCMSLIB00010056763	23851	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.906773	485900.0	0	3.78297	5	0.00299072	790.572	1	temp/spectra_filtered.mgf23851	1	PC(P-16:0/22:6); [M+H]+ C46H81N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	790.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	790.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056763
CCMSLIB00012252359	8274	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.906725	1730000.0	0	4.76295	14	0.00210571	442.101	1	temp/spectra_filtered.mgf8274	1	cefuroxime	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	442.103	424.069	1	N/A	N/A	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1	"""InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1"""	JFPVXVDWJQMJEE-IZRZKJBUSA-N	1	Positive	PRIVATE-LIB	442.103	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H16N4O8S	JFPVXVDWJQMJEE-UHFFFAOYSA-N	JFPVXVDWJQMJEE	Organoheterocyclic compounds	Lactams	Beta lactams	β-lactams	Cephalosporins|Cephamycins	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252359
CCMSLIB00010078069	19119	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.906417	1488300.0	0	0.921742	7	0.000732422	794.605	1	temp/spectra_filtered.mgf19119	1	PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	794.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010078069
CCMSLIB00005738811	1842	spectra_filtered.mgf	MASSBANK.mgf	0.906351	4513000.0	0	2.69744	5	0.000396729	147.076	1	temp/spectra_filtered.mgf1842	1	Massbank:RP001302 L-Glutamine|(2S)-5-amino-2-azaniumyl-5-oxopentanoate	ESI	qTof	Isolated	Massbank	Massbank	M+H	147.076	0.0	1	56-85-9	N/A	C(CC(=N)O)[C@@H](C(=O)O)N	1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	N/A	3	Positive	MASSBANK	147.076	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C5H10N2O3	ZDXPYRJPNDTMRX-VKHMYHEASA-N	ZDXPYRJPNDTMRX	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738811
CCMSLIB00010091789	23623	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.906231	1885300.0	0	3.74495	7	797.588	798.598	2	temp/spectra_filtered.mgf23623	1	PC(17:0/20:3); [M+H]+ C45H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	798.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	798.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091789
CCMSLIB00006684363	7631	spectra_filtered.mgf	MONA.mgf	0.905637	194300.0	0	1.0101	10	0.000305176	302.123	1	temp/spectra_filtered.mgf7631	1	P-CRESOL GLUCURONIDE	ESI	qTof	isolated	MoNA	MoNA:MoNA036950	M+NH4	302.123	0.0	1	N/A	N/A	CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O	"""InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1"""	N/A	3	positive	MONA	302.123	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H16O7	JPAUCQAJHLSMQW-XPORZQOISA-N	JPAUCQAJHLSMQW	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684363
CCMSLIB00010085033	20982	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.905441	3366400.0	0	3.91758	8	0.00311279	794.567	1	temp/spectra_filtered.mgf20982	1	PC(17:1/20:4); [M+H]+ C45H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	794.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085033
CCMSLIB00000211593	10549	spectra_filtered.mgf	MASSBANK.mgf	0.905213	270000.0	0	0.336342	7	9.15527e-05	272.201	1	temp/spectra_filtered.mgf10549	1	Massbank:EA282405 Dextromethorphan|DXM|(14alpha)-3-Methoxy-17-methylmorphinan	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	272.201	0.0	1	125-71-3	N/A	O(c1ccc3c(c1)[C@@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C	1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1	N/A	3	Positive	MASSBANK	272.201	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H25NO	MKXZASYAUGDDCJ-KBAYOESNSA-N	MKXZASYAUGDDCJ	N/A	N/A	N/A	Tyrosine alkaloids	Isoquinoline alkaloids|Morphinan alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211593
CCMSLIB00010079626	17592	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.905199	1946400.0	0	1.6757	8	0.000915527	546.355	1	temp/spectra_filtered.mgf17592	1	PC(20:3/0:0); [M+H]+ C28H53N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	546.356	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	546.356	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079626
CCMSLIB00012449474	8657	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.905184	92600.0	0	0.784252	6	0.000274658	350.217	1	temp/spectra_filtered.mgf8657	1	Rosiridin	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+NH4]+	350.217	332.184	1	N/A	N/A	CC(C)=CCC(O)/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11?,12-,13-,14+,15-,16-/m1/s1	PBPYEEMQIFDGSQ-MIYBPCGNSA-N	1	Positive	MSNLIB-POSITIVE	350.217	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H28O7	PBPYEEMQIFDGSQ-MIYBPCGNSA-N	PBPYEEMQIFDGSQ	N/A	N/A	N/A	Monoterpenoids	Acyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012449474
CCMSLIB00000210202	7970	spectra_filtered.mgf	MASSBANK.mgf	0.904847	37096000.0	0	0.357607	8	9.15527e-05	256.015	1	temp/spectra_filtered.mgf7970	1	Massbank:EA267605 Lamotrigine|6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	256.015	0.0	1	84057-84-1	N/A	Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N	1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)	N/A	3	Positive	MASSBANK	256.015	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H7Cl2N5	PYZRQGJRPPTADH-UHFFFAOYSA-N	PYZRQGJRPPTADH	Benzenoids	Benzene and substituted derivatives	Halobenzenes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210202
CCMSLIB00000077206	14208	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.904695	617300.0	0	1.42233	5	0.000488281	343.296	1	temp/spectra_filtered.mgf14208	1	CocamidopropylBetaine	ESI	Q-TOF	Cosmetic _raw meterial	Dorrestein	Amina	M+H	343.296	342.288	1	N/A	N/A	CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]	InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)	N/A	2	Positive	GNPS-LIBRARY	343.296	UPDATE-SINGLE-ANNOTATED-SILVER	Silver	Surfactant[Chemical Family]	N/A	MRUAUOIMASANKQ-UHFFFAOYSA-N	MRUAUOIMASANKQ	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000077206
CCMSLIB00003138526	16575	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.904289	6468200.0	0	7.59493	11	0.00396729	522.356	1	temp/spectra_filtered.mgf16575	1	Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	522.36	0.0	1	19420565	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	522.36	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138526
CCMSLIB00010057575	23319	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.903928	1184800.0	0	5.38118	5	0.00439453	816.644	1	temp/spectra_filtered.mgf23319	1	PC(18:1/20:0); [M+H]+ C46H91N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	816.648	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	816.648	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057575
CCMSLIB00012261231	18608	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.90334	697600.0	0	0.693159	8	0.000305176	440.268	1	temp/spectra_filtered.mgf18608	1	DOCUSATE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	440.268	422.234	1	N/A	N/A	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	"""InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)"""	HNSDLXPSAYFUHK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	440.268	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H38O7S	HNSDLXPSAYFUHK-UHFFFAOYSA-N	HNSDLXPSAYFUHK	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	Fatty esters	Wax monoesters	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261231
CCMSLIB00010063053	24472	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.903333	966100.0	0	1.50394	5	0.0012207	811.668	1	temp/spectra_filtered.mgf24472	1	SM(d18:2/24:1); [M+H]+ C47H92N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	811.669	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	811.669	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063053
CCMSLIB00003136844	9539	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.903206	541300.0	0	0.29607	7	9.15527e-05	309.227	1	temp/spectra_filtered.mgf9539	1	Spectral Match to Pentapropylene glycol from NIST14	ESI	qTof	Isolated	Data from Marcy Balunas	Data deposited by fevargas	M+H	309.227	308.22	1	21482122	N/A	CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)O	InChI=1S/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3	N/A	3	Positive	GNPS-NIST14-MATCHES	309.227	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H32O6	AQRQHYITOOVBTO-UHFFFAOYSA-N	AQRQHYITOOVBTO	Organic oxygen compounds	Organooxygen compounds	Alcohols and polyols	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136844
CCMSLIB00010064741	18868	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.9032	2330500.0	0	5.0693	9	769.555	770.566	2	temp/spectra_filtered.mgf18868	1	PC(17:1/18:2); [M+H]+ C43H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	770.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	770.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064741
CCMSLIB00010068921	20804	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.903041	956500.0	0	1.42567	7	0.00109863	770.605	1	temp/spectra_filtered.mgf20804	1	PC(O-16:0/20:3); [M+H]+ C44H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	770.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	770.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068921
CCMSLIB00003136239	3758	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.90286	198200.0	0	2.06559	6	0.000396729	192.065	1	temp/spectra_filtered.mgf3758	1	Spectral Match to L-Kynurenine from NIST14	ESI	Q-TOF	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H-NH3	192.065	0.0	1	2922830	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	192.065	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136239
CCMSLIB00012257225	10988	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.902703	702800.0	0	1.60136	8	0.000579834	362.089	1	temp/spectra_filtered.mgf10988	1	topiramate	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	362.088	339.099	1	N/A	N/A	CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1	"""InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1"""	KJADKKWYZYXHBB-XBWDGYHZSA-N	1	Positive	PRIVATE-LIB	362.088	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H21NO8S	KJADKKWYZYXHBB-UHFFFAOYSA-N	KJADKKWYZYXHBB	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012257225
CCMSLIB00006678217	24672	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.902597	971100.0	0	1.2389	23	0.00109863	886.784	1	temp/spectra_filtered.mgf24672	1	TAG (17:1/18:1/18:2)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	886.783	886.781	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	886.783	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678217
CCMSLIB00010089475	17312	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.902136	1439200.0	0	0.470232	14	0.000213623	454.293	1	temp/spectra_filtered.mgf17312	1	PE(16:0/0:0); [M+H]+ C21H45N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	454.293	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	454.293	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089475
CCMSLIB00012265310	7751	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.901754	425300.0	0	0.650865	8	0.000213623	164.107	2	temp/spectra_filtered.mgf7751	1	hydroquinidine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	164.107	326.199	2	N/A	N/A	CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	"""InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1"""	LJOQGZACKSYWCH-LHHVKLHASA-N	1	Positive	PRIVATE-LIB	164.107	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H26N2O2	LJOQGZACKSYWCH-UHFFFAOYSA-N	LJOQGZACKSYWCH	N/A	N/A	N/A	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012265310
CCMSLIB00010091655	20670	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.901565	651600.0	0	3.15474	6	0.00238037	754.537	1	temp/spectra_filtered.mgf20670	1	PC(14:0/20:4); [M+H]+ C42H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	754.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	754.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091655
CCMSLIB00000079130	14981	spectra_filtered.mgf	GNPS-NIH-CLINICALCOLLECTION1.mgf	0.901493	8100000.0	0	0.399605	18	0.000183105	458.216	1	temp/spectra_filtered.mgf14981	1	VALSARTAN	LC-ESI	qTof	Commercial	Dorrestein	Garg_Neha	[M+Na]	458.216	435.227	1	N/A	N/A	CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1	N/A	1	Positive	GNPS-NIH-CLINICALCOLLECTION1	458.216	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H29N5O3	ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079130
CCMSLIB00012275108	8104	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.901256	20992000.0	0	0.357474	10	9.15527e-05	256.11	1	temp/spectra_filtered.mgf8104	1	Radafaxine	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	256.11	255.103	1	N/A	N/A	C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1	InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1	RCOBKSKAZMVBHT-TVQRCGJNSA-N	1	Positive	MSNLIB-POSITIVE	256.11	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C13H18ClNO2	RCOBKSKAZMVBHT-TVQRCGJNSA-N	RCOBKSKAZMVBHT	Organoheterocyclic compounds	Oxazinanes	Morpholines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012275108
CCMSLIB00012266916	22828	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.900822	487300.0	0	0.246706	9	9.15527e-05	371.101	1	temp/spectra_filtered.mgf22828	1	CHEMBL2312075	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-H2O+2H]+2	371.101	379.099	1	N/A	N/A	CCS(=O)(=O)c1cc2c(cc1)nc(Oc1cnc(-c3ccccc3)cc1)[nH]2	"""InChI=1S/C20H17N3O3S/c1-2-27(24,25)16-9-11-18-19(12-16)23-20(22-18)26-15-8-10-17(21-13-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,22,23)"""	RGFBZLBLQNVLCJ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	371.101	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H17N3O3S	RGFBZLBLQNVLCJ-UHFFFAOYSA-N	RGFBZLBLQNVLCJ	Organoheterocyclic compounds	Pyridines and derivatives	Phenylpyridines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266916
CCMSLIB00010095105	24647	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.900633	7320000.0	0	3.67614	24	0.00311279	846.752	1	temp/spectra_filtered.mgf24647	1	TG(16:0/16:1/18:2); [M+NH4]+ C53H100N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	846.755	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	846.755	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095105
CCMSLIB00010101513	21654	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.900224	1423100.0	0	26.0916	6	0.0198975	762.581	1	temp/spectra_filtered.mgf21654	1	PC(16:0/18:0); [M+H]+ C42H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	762.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	762.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101513
CCMSLIB00010094399	23594	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.900202	1167500.0	0	4.53889	5	0.00390625	860.613	1	temp/spectra_filtered.mgf23594	1	PC(20:1/22:6); [M+H]+ C50H87N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	860.617	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	860.617	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094399
CCMSLIB00006678169	24628	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.900012	1812700.0	0	2.22394	17	0.00189209	850.785	1	temp/spectra_filtered.mgf24628	1	TAG (16:0/16:0/18:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	850.783	850.784	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	850.783	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678169
CCMSLIB00010065412	24668	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.899908	5320500.0	0	3.32751	27	0.00299072	898.783	1	temp/spectra_filtered.mgf24668	1	TG(16:0/18:1/20:4); [M+NH4]+ C57H104N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	898.786	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	898.786	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065412
CCMSLIB00010079626	16925	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.899801	2543400.0	0	0.558566	9	0.000305176	546.356	1	temp/spectra_filtered.mgf16925	1	PC(20:3/0:0); [M+H]+ C28H53N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	546.356	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	546.356	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010079626
CCMSLIB00010084120	21518	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.89917	198000.0	0	1.93886	6	0.00134277	692.558	1	temp/spectra_filtered.mgf21518	1	PC(O-14:0/16:0); [M+H]+ C38H79N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	692.559	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	692.559	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084120
CCMSLIB00000209382	8753	spectra_filtered.mgf	MASSBANK.mgf	0.898501	168900.0	0	58.3331	7	0.0154114	264.181	1	temp/spectra_filtered.mgf8753	1	Massbank:EA103410 N-Desmethylvenlafaxine|1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]-1-cyclohexanol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	264.196	0.0	1	149289-30-5	N/A	CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3	N/A	3	Positive	MASSBANK	264.196	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H25NO2	MKAFOJAJJMUXLW-UHFFFAOYSA-N	MKAFOJAJJMUXLW	Benzenoids	Phenol ethers	Anisoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209382
CCMSLIB00010056981	19749	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.898397	600200.0	0	4.31477	5	0.00268555	622.411	1	temp/spectra_filtered.mgf19749	1	PC(16:0/7:0(CHO)); [M+H]+ C31H61N1O9P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	622.408	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	622.408	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056981
CCMSLIB00006678511	2067	spectra_filtered.mgf	MONA.mgf	0.898342	100700.0	0	3.22373	5	0.000396729	123.065	1	temp/spectra_filtered.mgf2067	1	THREITOL	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037576	M+H	123.065	0.0	1	N/A	N/A	C([C@H]([C@@H](CO)O)O)O	"""InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1"""	N/A	3	positive	MONA	123.065	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C4H10O4	UNXHWFMMPAWVPI-QWWZWVQMSA-N	UNXHWFMMPAWVPI	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678511
CCMSLIB00003136744	16416	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.898022	488900.0	0	2.47709	14	0.00088501	357.279	1	temp/spectra_filtered.mgf16416	1	Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	357.278	0.0	1	5255174	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	357.278	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136744
CCMSLIB00010086559	16981	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.897384	846700.0	0	0.885805	13	0.000427246	482.325	1	temp/spectra_filtered.mgf16981	1	PE(18:0/0:0); [M+H]+ C23H49N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	482.325	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	482.325	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010086559
CCMSLIB00003137784	21710	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.897148	2748000.0	0	1.40796	11	0.000793457	563.551	1	temp/spectra_filtered.mgf21710	1	Spectral Match to 9-Octadecenamide, (Z)- from NIST14	ESI	QqQ	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	2M+H	563.552	0.0	1	301020	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	563.552	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137784
CCMSLIB00012261049	20136	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.897142	1398900.0	0	2.08843	7	0.000915527	438.379	1	temp/spectra_filtered.mgf20136	1	Falintolol	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+NH4]+	438.38	228.184	1	N/A	N/A	CC(=NOCC(O)CNC(C)(C)C)C1CC1	"""InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+"""	IYQDIWRBEQWANY-NTEUORMPSA-N	1	Positive	PRIVATE-LIB	438.38	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H24N2O2	IYQDIWRBEQWANY-UHFFFAOYSA-N	IYQDIWRBEQWANY	Organic nitrogen compounds	Organonitrogen compounds	Oximes	Monoterpenoids	Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261049
CCMSLIB00010082630	20586	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.897125	617900.0	0	4.29398	5	0.00360107	838.629	1	temp/spectra_filtered.mgf20586	1	PC(18:0/22:4); [M+H]+ C48H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	838.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	838.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082630
CCMSLIB00012247546	14821	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.896992	14523000.0	0	7.44808	14	0.00259399	348.274	1	temp/spectra_filtered.mgf14821	1	oxyphenonium	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	348.277	348.253	1	N/A	N/A	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	"""InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1"""	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	348.277	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	GFRUPHOKLBPHTQ	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247546
CCMSLIB00005721080	8186	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.89674	277700.0	0	2.35314	6	0.00088501	376.096	1	temp/spectra_filtered.mgf8186	1	Carboxyomeprazole	LC-ESI	qTof	Other	Dorrestein	A. Jarmusch	M+H	376.097	0.0	1	120003-72-7	 	CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC	InChI=1S/C17H17N3O5S/c1-9-14(18-7-11(16(21)22)15(9)25-3)8-26(23)17-19-12-5-4-10(24-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)	 	3	Positive	GNPS-LIBRARY	376.097	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H17N3O5S	QRGFNZYFRUUYBG-UHFFFAOYSA-N	QRGFNZYFRUUYBG	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005721080
CCMSLIB00010056244	17311	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.896583	503100.0	0	0.420237	6	0.000213623	508.34	1	temp/spectra_filtered.mgf17311	1	PC(17:1/0:0); [M+H]+ C25H51N1O7P1	LC-ESI	HCD; Lumos	Commercial	Thomas Metz	Thomas Metz	M+H	508.34	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	508.34	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056244
CCMSLIB00003139555	7166	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.89649	141200.0	0	3.82719	5	0.00100708	263.139	1	temp/spectra_filtered.mgf7166	1	Spectral Match to Pro-Phe from NIST14	ESI	QqQ	Isolated	Data from Pieter Dorrestein	Data deposited by lfnothias	M+H	263.138	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	263.138	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139555
CCMSLIB00010063682	19714	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.896483	3006200.0	0	5.62375	11	0.0043335	770.566	1	temp/spectra_filtered.mgf19714	1	PC(17:1/18:2); [M+H]+ C43H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	770.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	770.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063682
CCMSLIB00008851507	2869	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.896453	838300.0	0	1.73127	6	0.000396729	229.155	1	temp/spectra_filtered.mgf2869	1	229 TMAP based onhttps://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c04378	LC-ESI	qTof	Lysate	Dorrestein	Pieter	M+H	229.155	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	229.155	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851507
CCMSLIB00005435779	8764	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.896414	150700.0	0	25.1973	7	0.00738525	293.09	1	temp/spectra_filtered.mgf8764	1	Ethylenediaminetetraacetic acid EDTA	LC-ESI	qTof	Crude	Dorrestein	lfnothias	M+H	293.097	0.0	1	 	 	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)	 	3	Positive	GNPS-LIBRARY	293.097	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16N2O8	KCXVZYZYPLLWCC-UHFFFAOYSA-N	KCXVZYZYPLLWCC	Organic acids and derivatives	Carboxylic acids and derivatives	Tetracarboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779
CCMSLIB00012281624	6024	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.896294	198600.0	0	0.69325	5	0.000183105	264.126	1	temp/spectra_filtered.mgf6024	1	Didesethyl Chloroquine	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	264.126	263.119	1	N/A	N/A	CC(CCCN)Nc1c2ccc(Cl)cc2ncc1	InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)	GYEDIFVVTRKXHP-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	264.126	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H18ClN3	GYEDIFVVTRKXHP-UHFFFAOYSA-N	GYEDIFVVTRKXHP	Organoheterocyclic compounds	Quinolines and derivatives	Aminoquinolines and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012281624
CCMSLIB00010096145	24783	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.896263	1157800.0	0	4.17377	20	0.00360107	862.782	1	temp/spectra_filtered.mgf24783	1	TG(15:0/18:1/18:1); [M+NH4]+ C54H104N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	862.786	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	862.786	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010096145
CCMSLIB00010058005	19236	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.896201	1167900.0	0	0.163951	7	0.00012207	744.554	1	temp/spectra_filtered.mgf19236	1	PC(16:1/17:1); [M+H]+ C41H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	744.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	744.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010058005
CCMSLIB00006682581	2263	spectra_filtered.mgf	MONA.mgf	0.89608	5300000.0	0	2.64383	6	0.000396729	150.058	1	temp/spectra_filtered.mgf2263	1	METHIONINE	ESI	qTof	isolated	MoNA	MoNA:MoNA032419	M+H	150.058	0.0	1	N/A	N/A	CSCC[C@@H](C(=O)O)N	"""InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"""	N/A	3	positive	MONA	150.058	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C5H11NO2S	FFEARJCKVFRZRR-BYPYZUCNSA-N	FFEARJCKVFRZRR	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682581
CCMSLIB00006119483	15477	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.896034	501500.0	0	0.89439	13	0.000305176	341.211	1	temp/spectra_filtered.mgf15477	1	Canrenone - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	341.211	0.0	1		N/A	C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C	InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	341.211	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H28O3	UJVLDDZCTMKXJK-WNHSNXHDSA-N	UJVLDDZCTMKXJK	Lipids and lipid-like molecules	Steroids and steroid derivatives	Steroid lactones	Steroids	Androstane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119483
CCMSLIB00000005795	14950	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART1.mgf	0.895639	10459200.0	0	2.52135	13	0.00219727	871.461	1	temp/spectra_filtered.mgf14950	1	Valsartan	LC-ESI	qTof	Isolated	Sirenas	Ed Esquenazi 	M+H	871.463	435.227	1	N/A	N/A	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1	N/A	3	Positive	GNPS-SELLECKCHEM-FDA-PART1	871.463	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H29N5O3	ACWBQPMHZXGDFX-QFIPXVFZSA-N	ACWBQPMHZXGDFX	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005795
CCMSLIB00012384879	16574	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.895562	428000.0	0	0.962305	5	0.000305176	317.13	1	temp/spectra_filtered.mgf16574	1	84434-11-7	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	317.13	316.123	1	N/A	N/A	CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1	InChI=1S/C18H21O3P/c1-5-21-22(20,16-9-7-6-8-10-16)18(19)17-14(3)11-13(2)12-15(17)4/h6-12H,5H2,1-4H3	ZMDDERVSCYEKPQ-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	317.13	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H21O3P	ZMDDERVSCYEKPQ-UHFFFAOYSA-N	ZMDDERVSCYEKPQ	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012384879
CCMSLIB00010101433	19977	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.895555	3048700.0	0	4.62292	7	0.00378418	818.566	1	temp/spectra_filtered.mgf19977	1	PC(17:1/22:6); [M+H]+ C47H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	818.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	818.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101433
CCMSLIB00005883873	3373	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.895446	793100.0	0	0.628004	6	0.000106812	170.081	1	temp/spectra_filtered.mgf3373	1	PYRIDOXINE - 70.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	170.081	0.0	1	65-23-6	N/A	CC1=NC=C(CO)C(CO)=C1O	InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3	N/A	1	Positive	GNPS-LIBRARY	170.081	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H11NO3	LXNHXLLTXMVWPM-UHFFFAOYSA-N	LXNHXLLTXMVWPM	Organoheterocyclic compounds	Pyridines and derivatives	Pyridoxines	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883873
CCMSLIB00006679260	9504	spectra_filtered.mgf	MONA.mgf	0.895177	595500.0	0	1.61868	6	0.000289917	179.107	1	temp/spectra_filtered.mgf9504	1	5-PHENYLVALERIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037482	M+H	179.107	0.0	1	N/A	N/A	C1=CC=C(C=C1)CCCCC(=O)O	"""InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)"""	N/A	3	positive	MONA	179.107	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C11H14O2	BYHDDXPKOZIZRV-UHFFFAOYSA-N	BYHDDXPKOZIZRV	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Carbocyclic fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679260
CCMSLIB00010131506	2614	spectra_filtered.mgf	MCE-DRUG.mgf	0.895083	339000.0	0	1.49532	6	0.000305176	204.087	1	temp/spectra_filtered.mgf2614	1	2-Acetamido-2-Deoxy-D-Mannopyranose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	204.087	221.09	0	N/A	N/A	CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	"""InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1"""	OVRNDRQMDRJTHS-ZTVVOAFPSA-N	3	Positive	MCE-DRUG	204.087	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C8H15NO6	OVRNDRQMDRJTHS-ZTVVOAFPSA-N	OVRNDRQMDRJTHS	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Aminosugars and aminoglycosides	Aminosugars	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131506
CCMSLIB00010061192	17102	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.894848	4629300.0	0	5.51463	8	0.00299072	542.322	1	temp/spectra_filtered.mgf17102	1	PC(20:5/0:0); [M+H]+ C28H49N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	542.325	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	542.325	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061192
CCMSLIB00005777055	15725	spectra_filtered.mgf	MASSBANK.mgf	0.894329	236500.0	0	6.1489	10	0.00228882	372.23	1	temp/spectra_filtered.mgf15725	1	Massbank:AU271506 Tamoxifen|2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine	ESI	qTof	Isolated	Massbank	Massbank	M+H	372.232	0.0	1	10540-29-1	N/A	CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1	1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	N/A	3	Positive	MASSBANK	372.232	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C26H29NO	NKANXQFJJICGDU-QPLCGJKRSA-N	NKANXQFJJICGDU	N/A	N/A	N/A	Flavonoids	Chalcones	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777055
CCMSLIB00003140187	18849	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.894073	588500.0	0	9.74396	10	0.00469971	482.325	1	temp/spectra_filtered.mgf18849	1	Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	ESI	qTof	Isolated	Data from Charles Ansong	Data deposited by alchemistmatt	M+H	482.32	481.317	1	69747553	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O	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	N/A	3	Positive	GNPS-NIST14-MATCHES	482.32	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	BBYWOYAFBUOUFP-JOCHJYFZSA-N	BBYWOYAFBUOUFP	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140187
CCMSLIB00006678166	22019	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.893801	503400.0	0	0.904947	17	0.000793457	876.8	1	temp/spectra_filtered.mgf22019	1	TAG (16:0/18:1/18:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	876.799	876.8	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	876.799	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678166
CCMSLIB00010088393	23800	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.893716	313400.0	0	2.2313	5	0.00183105	820.62	1	temp/spectra_filtered.mgf23800	1	PC(O-18:0/22:6); [M+H]+ C48H87N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	820.622	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	820.622	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088393
CCMSLIB00010066738	22122	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.89351	304400.0	0	1.67777	5	0.0012207	727.574	1	temp/spectra_filtered.mgf22122	1	SM(d18:2/18:1); [M+H]+ C41H80N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	727.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	727.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066738
CCMSLIB00012269372	16695	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.893272	279400.0	0	0.290433	8	9.15527e-05	315.228	1	temp/spectra_filtered.mgf16695	1	tranexamic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M+H]+	315.228	157.11	1	N/A	N/A	NCC1CCC(C(=O)O)CC1	"""InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)"""	GYDJEQRTZSCIOI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	315.228	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H15NO2	GYDJEQRTZSCIOI-UHFFFAOYSA-N	GYDJEQRTZSCIOI	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269372
CCMSLIB00000567923	22094	spectra_filtered.mgf	MONA.mgf	0.893125	635500.0	0	1.73613	12	0.000488281	281.247	1	temp/spectra_filtered.mgf22094	1	MoNA:790553 Linoleic acid	LC-ESI-QFT	LC-ESI-QFT	isolated	MoNA	MoNA	[M+H]+	281.247	0.0	1	N/A	N/A	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H	N/A	3		MONA	281.247	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H32O2	OYHQOLUKZRVURQ-HZJYTTRNSA-N	OYHQOLUKZRVURQ	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000567923
CCMSLIB00012268547	7037	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.892762	553000.0	0	0.530978	7	0.000106812	201.16	1	temp/spectra_filtered.mgf7037	1	SCHEMBL3152635	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	201.16	183.126	1	N/A	N/A	NCC1(CC(=O)O)CC2CCCC21	"""InChI=1S/C10H17NO2/c11-6-10(5-9(12)13)4-7-2-1-3-8(7)10/h7-8H,1-6,11H2,(H,12,13)"""	JXSBZOVCVUSLIO-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	201.16	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H17NO2	JXSBZOVCVUSLIO-UHFFFAOYSA-N	JXSBZOVCVUSLIO	N/A	N/A	N/A	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268547
CCMSLIB00012254879	24118	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.892627	446500.0	0	9.62877	9	0.00219727	228.196	1	temp/spectra_filtered.mgf24118	1	Vitamin E acetate	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+2H]+2	228.198	472.392	1	N/A	N/A	CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	"""InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"""	ZAKOWWREFLAJOT-CEFNRUSXSA-N	1	Positive	PRIVATE-LIB	228.198	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C31H52O3	ZAKOWWREFLAJOT-UHFFFAOYSA-N	ZAKOWWREFLAJOT	Lipids and lipid-like molecules	Prenol lipids	Quinone and hydroquinone lipids	Meroterpenoids	Prenyl quinone meroterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254879
CCMSLIB00010092879	22841	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.892434	657800.0	0	6.89746	5	0.00579834	840.642	1	temp/spectra_filtered.mgf22841	1	PC(18:1/22:2); [M+H]+ C48H91N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	840.648	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	840.648	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092879
CCMSLIB00003134836	9478	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.892121	187900.0	0	11.9152	6	0.00430298	361.139	1	temp/spectra_filtered.mgf9478	1	Spectral Match to Theobromine from NIST14	ESI	Q-TOF	Isolated	Data from Tie-Jun Ling	Data deposited by TJLing	2M+H	361.135	0.0	1	83670	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	361.135	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134836
CCMSLIB00012270746	4586	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.891905	161500.0	0	1.05905	7	0.000305176	288.159	1	temp/spectra_filtered.mgf4586	1	galanthamine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	288.159	287.152	1	N/A	N/A	COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1	"""InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1"""	ASUTZQLVASHGKV-JDFRZJQESA-N	1	Positive	PRIVATE-LIB	288.159	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H21NO3	ASUTZQLVASHGKV-UHFFFAOYSA-N	ASUTZQLVASHGKV	Alkaloids and derivatives	Amaryllidaceae alkaloids	Galanthamine-type amaryllidaceae alkaloids	Tyrosine alkaloids	Amarylidaceae alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012270746
CCMSLIB00010082830	18282	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.891673	1211100.0	0	1.38626	7	0.000793457	572.371	1	temp/spectra_filtered.mgf18282	1	PC(22:4/0:0); [M+H]+ C30H55N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	572.372	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	572.372	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082830
CCMSLIB00010056254	19979	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.891337	894200.0	0	0.554475	5	0.000305176	550.387	1	temp/spectra_filtered.mgf19979	1	PC(20:1/0:0); [M+H]+ C28H57N1O7P1	LC-ESI	HCD; Lumos	Commercial	Thomas Metz	Thomas Metz	M+H	550.387	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	550.387	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056254
CCMSLIB00010057775	24322	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.891307	669600.0	0	3.95427	5	0.00317383	802.63	1	temp/spectra_filtered.mgf24322	1	PC(18:0/19:1); [M+H]+ C45H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	802.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	802.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057775
CCMSLIB00010063481	16811	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.890515	3042300.0	0	0.0	12	0.0	478.293	1	temp/spectra_filtered.mgf16811	1	PE(18:2/0:0); [M+H]+ C23H45N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	478.293	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	478.293	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063481
CCMSLIB00010101897	21690	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.890319	519700.0	0	3.95302	5	0.00341797	864.645	1	temp/spectra_filtered.mgf21690	1	PC(20:4/22:1); [M+H]+ C50H91N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	864.648	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	864.648	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010101897
CCMSLIB00003134812	20367	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.890235	468000.0	0	3.27875	9	0.000915527	279.232	1	temp/spectra_filtered.mgf20367	1	Spectral Match to 9(10)-EpOME from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	279.231	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	279.231	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134812
CCMSLIB00012265555	19311	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.890226	3673000.0	0	0.104117	16	6.10352e-05	586.218	1	temp/spectra_filtered.mgf19311	1	montelukast	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	586.218	585.21	1	N/A	N/A	CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1	"""InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1"""	UCHDWCPVSPXUMX-TZIWLTJVSA-N	1	Positive	PRIVATE-LIB	586.218	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C35H36ClNO3S	UCHDWCPVSPXUMX-UHFFFAOYSA-N	UCHDWCPVSPXUMX	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012265555
CCMSLIB00006680071	11154	spectra_filtered.mgf	MONA.mgf	0.890053	1356000.0	0	1.6804	15	0.000610352	363.216	1	temp/spectra_filtered.mgf11154	1	CORTISOL	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037253	M+H	363.217	0.0	1	N/A	N/A	C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O	"""InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1"""	N/A	3	positive	MONA	363.217	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C21H30O5	JYGXADMDTFJGBT-CZFMHFDVSA-N	JYGXADMDTFJGBT	Lipids and lipid-like molecules	Steroids and steroid derivatives	Hydroxysteroids	Steroids	Pregnane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071
CCMSLIB00010062847	20824	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.889718	380900.0	0	4.05	7	0.00311279	768.588	1	temp/spectra_filtered.mgf20824	1	PC(O-16:0/20:4); [M+H]+ C44H83N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	768.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	768.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062847
CCMSLIB00012251625	18138	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.889586	15891500.0	0	3.78004	7	0.00180054	476.329	1	temp/spectra_filtered.mgf18138	1	Ethylphenidate	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+NH4]+	476.327	247.157	1	N/A	N/A	CCOC(=O)C(c1ccccc1)C1CCCCN1	"""InChI=1S/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3"""	AIVSIRYZIBXTMM-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	476.327	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H21NO2	AIVSIRYZIBXTMM-UHFFFAOYSA-N	AIVSIRYZIBXTMM	Organic nitrogen compounds	Organonitrogen compounds	Amines	Lysine alkaloids	Piperidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012251625
CCMSLIB00012250659	5796	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.889189	150600.0	0	9.71838	8	0.00460815	474.174	1	temp/spectra_filtered.mgf5796	1	KRP-101	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	474.169	451.18	1	N/A	N/A	CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O	"""InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)/t19-/m0/s1"""	VRHOBXXCNBZJRX-IBGZPJMESA-N	1	Positive	PRIVATE-LIB	474.169	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H26FNO5	VRHOBXXCNBZJRX-UHFFFAOYSA-N	VRHOBXXCNBZJRX	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250659
CCMSLIB00004691165	14074	spectra_filtered.mgf	MONA.mgf	0.888308	1998700.0	0	0.523229	16	582.248	583.255	2	temp/spectra_filtered.mgf14074	1	Biliverdin	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF000102	[M+H]+	583.255	0.0	1	N/A	N/A	C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O	InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-	N/A	3	positive	MONA	583.255	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C33H34N4O6	RCNSAJSGRJSBKK-NSQVQWHSSA-N	RCNSAJSGRJSBKK	Organoheterocyclic compounds	Tetrapyrroles and derivatives	Bilirubins				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691165
CCMSLIB00000841884	11819	spectra_filtered.mgf	MASSBANKEU.mgf	0.888218	137200.0	0	3.32768	10	0.00109863	330.149	1	temp/spectra_filtered.mgf11819	1	MassbankEU:SM855502 Paroxetine|(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	330.15	0.0	1	61869-08-7	N/A	Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1	1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1	N/A	3	Positive	MASSBANKEU	330.15	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H20FNO3	AHOUBRCZNHFOSL-YOEHRIQHSA-N	AHOUBRCZNHFOSL	Organoheterocyclic compounds	Piperidines	Phenylpiperidines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841884
CCMSLIB00006584337	15993	spectra_filtered.mgf	BILELIB19.mgf	0.888191	917000.0	0	0.0	21	0.0	464.337	1	temp/spectra_filtered.mgf15993	1	Ala-DCA	ESI	qToF	Crude	Dorrestein	Emily Gentry	M+H	464.337	463.33	1			C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1	N/A	2	Positive	BILELIB19	464.337	UPDATE-SINGLE-ANNOTATED-SILVER	Silver		C27H45NO5	UUMHESNLNMWIQK-OPUASHEASA-N	UUMHESNLNMWIQK	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006584337
CCMSLIB00003138533	13456	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.888173	862400.0	0	0.426987	18	0.000213623	500.304	1	temp/spectra_filtered.mgf13456	1	Spectral Match to Tauroursodeoxycholic acid from NIST14	ESI	qTof	Isolated	Data from Christopher A. Lowry	Data deposited by fevargas	M+H	500.304	499.297	1	14605222	N/A	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	500.304	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C26H45NO6S	BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138533
CCMSLIB00011906050	18634	spectra_filtered.mgf	TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf	0.887649	145200.0	0	1.2328	5	0.000289917	235.169	1	temp/spectra_filtered.mgf18634	1	Petasol	ESI	Orbitrap	Isolated	Daniel Petras	"""Christian Geibel, Giovanni Andrea Vitale"""	M+H	235.169	234.162	1	N/A	N/A	CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)O	InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3	N/A	1	Positive	TUEBINGEN-NATURAL-PRODUCT-COLLECTION	235.169	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H22O2	AJFPOVBARCSOLH-UHFFFAOYSA-N	AJFPOVBARCSOLH	Lipids and lipid-like molecules	Prenol lipids	Sesquiterpenoids	Sesquiterpenoids	Eremophilane sesquiterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011906050
CCMSLIB00012262287	12027	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.886995	983000.0	0	0.805563	5	0.000198364	246.243	1	temp/spectra_filtered.mgf12027	1	Tetradecanoic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	246.243	228.209	1	N/A	N/A	CCCCCCCCCCCCCC(=O)O	"""InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)"""	TUNFSRHWOTWDNC-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	246.243	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H28O2	TUNFSRHWOTWDNC-UHFFFAOYSA-N	TUNFSRHWOTWDNC	N/A	N/A	N/A	Fatty Acids and Conjugates	Branched fatty acids|Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012262287
CCMSLIB00003135321	20472	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.886899	604500.0	0	2.1562	8	0.00170898	792.588	1	temp/spectra_filtered.mgf20472	1	Spectral Match to Docosahexaenoyl PAF C-16 from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by lamccall	M+H	792.59	658.481	1	132213855	N/A	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CC	InChI=1S/C36H68NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-21-15-13-11-9-7-2/h7,9,13,15,23,25,35H,6,8,10-12,14,16-22,24,26-34H2,1-5H3/p+1/t35-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	792.59	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	PNJOPEDVLDRQKM-PGUFJCEWSA-O	PNJOPEDVLDRQKM	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135321
CCMSLIB00005734465	14285	spectra_filtered.mgf	MASSBANK.mgf	0.886741	280900.0	0	1.39231	7	0.000305176	219.187	1	temp/spectra_filtered.mgf14285	1	Massbank:EQ358904 Tributylphosphine oxide|Tri-n-butylphosphine oxide	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	219.187	0.0	1	814-29-9	N/A	CCCCP(=O)(CCCC)CCCC	1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3	N/A	3	Positive	MASSBANK	219.187	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H27OP	MNZAKDODWSQONA-UHFFFAOYSA-N	MNZAKDODWSQONA	Organophosphorus compounds	Organic phosphines and derivatives	Organophosphine oxides	Fatty acyls	Hydrocarbons	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734465
CCMSLIB00000004285	3663	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART1.mgf	0.886708	5212000.0	0	2.54232	14	0.000976562	384.122	1	temp/spectra_filtered.mgf3663	1	AmoxacillinNa	LC-ESI	qTof	Isolated	Sirenas	Ed Esquenazi 	M+H	384.123	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-SELLECKCHEM-FDA-PART1	384.123	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004285
CCMSLIB00003137028	4013	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.886706	3313000.0	0	0.415926	9	9.15527e-05	220.118	1	temp/spectra_filtered.mgf4013	1	Spectral Match to Pantothenic acid from NIST14	ESI	Q-TOF	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	220.118	0.0	1	599542	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	220.118	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028
CCMSLIB00010094213	20988	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.886689	658600.0	0	1.69403	5	0.0012207	720.59	1	temp/spectra_filtered.mgf20988	1	PC(16:0/O-16:0); [M+H]+ C40H83N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	720.591	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	720.591	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094213
CCMSLIB00003135123	15697	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.886515	706000.0	0	0.779934	19	0.000305176	391.284	1	temp/spectra_filtered.mgf15697	1	Spectral Match to 12-Ketodeoxycholic acid from NIST14	LC-ESI	qTof	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	391.284	0.0	1	5130290	N/A	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)	N/A	3	Positive	GNPS-NIST14-MATCHES	391.284	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H38O4	CVNYHSDFZXHMMJ-UHFFFAOYSA-N	CVNYHSDFZXHMMJ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135123
CCMSLIB00006680044	13220	spectra_filtered.mgf	MONA.mgf	0.886033	7112400.0	0	0.825866	19	0.000427246	517.331	1	temp/spectra_filtered.mgf13220	1	TAUROURSODEOXYCHOLIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038724	M+NH4	517.331	0.0	1	N/A	N/A	C[C@H](CC/C(=N/CCS(=O)(=O)O)/O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@H]4C[C@@H]3O)O	"""InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1"""	N/A	3	positive	MONA	517.331	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C26H45NO6S	BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids|Cholestane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680044
CCMSLIB00000842076	6951	spectra_filtered.mgf	MASSBANKEU.mgf	0.885643	83900.0	0	2.33144	6	0.00050354	215.979	1	temp/spectra_filtered.mgf6951	1	MassbankEU:SM882601 2-Benzothiazolesulfonic acid|Benzothiazole-2-sulfonic acid|1,3-benzothiazole-2-sulfonic acid	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	215.978	0.0	1	941-57-1	N/A	OS(=O)(=O)C1=NC2=CC=CC=C2S1	1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)	N/A	3	Positive	MASSBANKEU	215.978	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C7H5NO3S2	ZCXGMSGCBDSEOY-UHFFFAOYSA-N	ZCXGMSGCBDSEOY	N/A	N/A	N/A			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842076
CCMSLIB00010061787	21886	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.884892	563100.0	0	4.13734	7	0.0032959	796.619	1	temp/spectra_filtered.mgf21886	1	PC(O-16:0/22:4); [M+H]+ C46H87N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	796.622	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	796.622	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061787
CCMSLIB00010082998	21840	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.88466	547900.0	0	4.92095	6	0.00402832	818.602	1	temp/spectra_filtered.mgf21840	1	PC(P-18:0/22:6); [M+H]+ C48H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	818.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	818.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082998
CCMSLIB00010088641	21412	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.884406	1127100.0	0	5.49063	5	821.585	822.596	2	temp/spectra_filtered.mgf21412	1	PC(19:1/20:4); [M+H]+ C47H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	822.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	822.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088641
CCMSLIB00010081151	22104	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.884172	4326600.0	0	5.81225	18	0.00469971	808.581	1	temp/spectra_filtered.mgf22104	1	PC(18:1/20:4); [M+H]+ C46H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	808.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	808.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151
CCMSLIB00010087420	19357	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.883476	1370600.0	0	1.10426	7	0.000793457	718.538	1	temp/spectra_filtered.mgf19357	1	PC(15:0/16:1); [M+H]+ C39H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	718.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	718.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010087420
CCMSLIB00003134773	17318	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.883248	345500.0	0	9.67551	7	0.00460815	476.275	1	temp/spectra_filtered.mgf17318	1	Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	ESI	qTof	Isolated	Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz	Data deposited by alchemistmatt	M+Na	476.27	453.285	1	53862354	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	476.27	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C21H44NO7P	YVYMBNSKXOXSKW-HXUWFJFHSA-N	YVYMBNSKXOXSKW	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Glycerophospholipids	Glycerophosphoethanolamines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134773
CCMSLIB00005883631	2284	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.882793	788000.0	0	2.34701	5	0.000396729	169.036	1	temp/spectra_filtered.mgf2284	1	URATE - 50.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	169.036	0.0	1	69-93-2	N/A	O=C1NC2=C(N1)C(=O)NC(=O)N2	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	N/A	1	Positive	GNPS-LIBRARY	169.036	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C5H4N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-N	LEHOTFFKMJEONL	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883631
CCMSLIB00000841624	2603	spectra_filtered.mgf	MASSBANKEU.mgf	0.882697	549000.0	0	1.85309	7	0.000396729	214.09	1	temp/spectra_filtered.mgf2603	1	MassbankEU:SM823401 N-Butylbenzenesulfonamide	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	214.09	0.0	1	3622-84-2	N/A	CCCCNS(=O)(=O)C1=CC=CC=C1	1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3	N/A	3	Positive	MASSBANKEU	214.09	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H15NO2S	IPRJXAGUEGOFGG-UHFFFAOYSA-N	IPRJXAGUEGOFGG	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides	Ornithine alkaloids	Polyamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841624
CCMSLIB00010095107	24650	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.882374	7694500.0	0	3.98616	20	0.003479	872.768	1	temp/spectra_filtered.mgf24650	1	TG(16:1/18:1/18:2); [M+NH4]+ C55H102N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	872.771	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	872.771	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095107
CCMSLIB00000572935	11346	spectra_filtered.mgf	MONA.mgf	0.882355	600600.0	0	0.514575	15	0.000213623	415.145	1	temp/spectra_filtered.mgf11346	1	MoNA:612209 Flecainide (INN)	LC-ESI-QFT	LC-ESI-QFT	isolated	MoNA	MoNA	[M+H]+	415.145	0.0	1	N/A	N/A	OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)	N/A	3		MONA	415.145	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H20F6N2O3	DJBNUMBKLMJRSA-UHFFFAOYSA-N	DJBNUMBKLMJRSA	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000572935
CCMSLIB00012259046	20490	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.881866	79000.0	0	2.14579	7	0.00100708	469.328	1	temp/spectra_filtered.mgf20490	1	cabergoline	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	469.329	451.295	1	N/A	N/A	C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3c4c(c[nH]c4ccc3)CC21	"""InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1"""	KORNTPPJEAJQIU-KJXAQDMKSA-N	1	Positive	PRIVATE-LIB	469.329	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H37N5O2	KORNTPPJEAJQIU-UHFFFAOYSA-N	KORNTPPJEAJQIU	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012259046
CCMSLIB00006674456	9592	spectra_filtered.mgf	GNPS-NUTRI-METAB-FEM-POS.mgf	0.881862	766000.0	0	5.95766	5	0.000900269	151.112	1	temp/spectra_filtered.mgf9592	1	geranic_acid	ESI	Orbitrap	Commercial	Ulaszewska	Marynka Ulaszewska	M-H2O+H	151.111	168.115	1	4698-08-02	5275520.0	CC(=CCCC(=CC(=O)O)C)C	InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+	N/A	1	Positive	GNPS-NUTRI-METAB-FEM-POS	151.111	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H16O2	ZHYZQXUYZJNEHD-UHFFFAOYSA-N	ZHYZQXUYZJNEHD	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Fatty Acids and Conjugates|Monoterpenoids	Acyclic monoterpenoids|Branched fatty acids|Unsaturated fatty acids	Fatty acids|Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006674456
CCMSLIB00010063881	21970	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.881286	488700.0	0	3.24737	5	0.00250244	770.604	1	temp/spectra_filtered.mgf21970	1	PC(O-16:0/20:3); [M+H]+ C44H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	770.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	770.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063881
CCMSLIB00012352302	3752	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.87975	422100.0	0	1.48044	6	0.000305176	206.139	1	temp/spectra_filtered.mgf3752	1	DL-Panthenol	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	206.139	205.131	1	N/A	N/A	CC(C)(CO)C(O)C(=O)NCCCO	InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)	SNPLKNRPJHDVJA-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	206.139	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H19NO4	SNPLKNRPJHDVJA-UHFFFAOYSA-N	SNPLKNRPJHDVJA	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	N-acyl amines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352302
CCMSLIB00005724123	24622	spectra_filtered.mgf	GNPS-IOBA-NHC.mgf	0.879616	1056200.0	0	4.52522	16	0.00372314	822.751	1	temp/spectra_filtered.mgf24622	1	TG(16:0_16:0_16:1) - 2.3-bis(hexadecanoyloxy)propyl-hexadec-9-enoate	LC-ESI	qTof	Lysate	N Auzeil	UMR CNRS 8038 Universite de Paris	M+NH4	822.755	804.721	1	N/A	N/A	[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,48H,4-18,20-21,23-47H2,1-3H3/b22-19-/t48-/m1/s1	N/A	3	Positive	GNPS-IOBA-NHC	822.755	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C51H96O6	FEKLSEFRUGWUOS-DNFNVERNSA-N	FEKLSEFRUGWUOS	Lipids and lipid-like molecules	Glycerolipids	Triradylcglycerols	Glycerolipids	Triacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724123
CCMSLIB00010095121	24717	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.878882	11123400.0	0	3.69789	22	0.00323486	874.783	1	temp/spectra_filtered.mgf24717	1	TG(16:1/18:1/18:1); [M+NH4]+ C55H104N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	874.786	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	874.786	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095121
CCMSLIB00012435054	9603	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.878818	62300.0	0	1.05996	5	0.000198364	187.144	1	temp/spectra_filtered.mgf9603	1	N-(5-acetamidopentyl)acetamide	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	187.144	186.137	1	N/A	N/A	CC(=O)NCCCCCNC(C)=O	InChI=1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)	FQKKPLXFGDCBJT-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	187.144	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H18N2O2	FQKKPLXFGDCBJT-UHFFFAOYSA-N	FQKKPLXFGDCBJT	Organic acids and derivatives	Carboxylic acids and derivatives	Carboxylic acid derivatives	Ornithine alkaloids	Polyamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012435054
CCMSLIB00012249041	7464	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.878405	6756000.0	0	0.281535	15	9.15527e-05	325.191	1	temp/spectra_filtered.mgf7464	1	quinidine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	325.191	324.184	1	N/A	N/A	C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1	"""InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1"""	LOUPRKONTZGTKE-LHHVKLHASA-N	1	Positive	PRIVATE-LIB	325.191	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H24N2O2	LOUPRKONTZGTKE-UHFFFAOYSA-N	LOUPRKONTZGTKE	N/A	N/A	N/A	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249041
CCMSLIB00010088641	19907	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.877371	1199500.0	0	4.97125	5	821.586	822.597	2	temp/spectra_filtered.mgf19907	1	PC(19:1/20:4); [M+H]+ C47H85N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	822.601	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	822.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088641
CCMSLIB00003137176	15975	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.877357	977400.0	0	1.36039	16	0.000793457	583.255	1	temp/spectra_filtered.mgf15975	1	Spectral Match to Biliverdin from NIST14	ESI	HCD	Isolated	Data from P. Dorrestein R. Knight	Data deposited by aaksenov	M+H	583.256	0.0	1	114250	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	583.256	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137176
CCMSLIB00012250064	20353	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.877217	469600.0	0	4.93637	8	0.00219727	445.12	1	temp/spectra_filtered.mgf20353	1	Lorlatinib	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+K]+	445.118	406.155	1	N/A	N/A	CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2	"""InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1"""	IIXWYSCJSQVBQM-LLVKDONJSA-N	1	Positive	PRIVATE-LIB	445.118	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IIXWYSCJSQVBQM-UHFFFAOYSA-N	IIXWYSCJSQVBQM	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250064
CCMSLIB00005465665	13145	spectra_filtered.mgf	BILELIB19.mgf	0.877006	919800.0	0	2.82641	17	0.00131226	464.284	1	temp/spectra_filtered.mgf13145	1	"""2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid"""	ESI	qTof	crude	Dorrestein	Emily Gentry	M-2H2O+H	464.283	499.297	1			[H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C	"""InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1"""	N/A	1	Positive	BILELIB19	464.283	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H45NO6S	BHTRKEVKTKCXOH-LBSADWJPSA-N	BHTRKEVKTKCXOH	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465665
CCMSLIB00010081747	24738	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.876803	7988000.0	0	3.44786	17	0.00311279	902.815	1	temp/spectra_filtered.mgf24738	1	TG(18:1/18:1/18:1); [M+NH4]+ C57H108N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	902.818	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	902.818	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081747
CCMSLIB00005884010	3100	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.876627	3926800.0	0	2.15543	7	0.000396729	184.06	1	temp/spectra_filtered.mgf3100	1	4-PYRIDOXATE - 70.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	184.06	0.0	1	82-82-6	N/A	CC1=NC=C(CO)C(C(O)=O)=C1O	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)	N/A	1	Positive	GNPS-LIBRARY	184.06	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H9NO4	HXACOUQIXZGNBF-UHFFFAOYSA-N	HXACOUQIXZGNBF	Organoheterocyclic compounds	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884010
CCMSLIB00010092669	23670	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.876375	249700.0	0	1.27409	5	0.000915527	718.574	1	temp/spectra_filtered.mgf23670	1	PC(O-16:0/16:1); [M+H]+ C40H81N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	718.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	718.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092669
CCMSLIB00012254879	13940	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.876318	3531000.0	0	9.1607	9	0.00209045	228.196	1	temp/spectra_filtered.mgf13940	1	Vitamin E acetate	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+2H]+2	228.198	472.392	1	N/A	N/A	CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C	"""InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"""	ZAKOWWREFLAJOT-CEFNRUSXSA-N	1	Positive	PRIVATE-LIB	228.198	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C31H52O3	ZAKOWWREFLAJOT-UHFFFAOYSA-N	ZAKOWWREFLAJOT	Lipids and lipid-like molecules	Prenol lipids	Quinone and hydroquinone lipids	Meroterpenoids	Prenyl quinone meroterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254879
CCMSLIB00000005747	16476	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART1.mgf	0.876037	593900.0	0	4.63814	5	0.00238037	513.215	1	temp/spectra_filtered.mgf16476	1	Glimepiride	LC-ESI	qTof	Isolated	Sirenas	Ed Esquenazi 	M+H	513.217	490.225	1	N/A	N/A	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)	N/A	3	Positive	GNPS-SELLECKCHEM-FDA-PART1	513.217	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C24H34N4O5S	WIGIZIANZCJQQY-UHFFFAOYSA-N	WIGIZIANZCJQQY	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005747
CCMSLIB00010088389	23230	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.875809	984100.0	0	5.80187	5	0.00500488	862.628	1	temp/spectra_filtered.mgf23230	1	PC(20:5/22:1); [M+H]+ C50H89N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	862.633	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	862.633	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088389
CCMSLIB00003136030	24950	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.875357	843400.0	0	5.08251	11	0.00378418	744.554	1	temp/spectra_filtered.mgf24950	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14	ESI	qTof	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	Data deposited by alchemistmatt	M+H	744.55	743.547	1	7266537	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	744.55	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C41H78NO8P	YDTWOEYVDRKKCR-KNERPIHHSA-N	YDTWOEYVDRKKCR	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Glycerophospholipids	Glycerophosphoethanolamines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136030
CCMSLIB00006114716	11171	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.875121	1122500.0	0	1.60546	5	0.000305176	190.086	1	temp/spectra_filtered.mgf11171	1	IpA - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	190.086	0.0	1		N/A	c1ccc2c(c1)c(c[nH]2)CCC(=O)O	InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	190.086	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H11NO2	GOLXRNDWAUTYKT-UHFFFAOYSA-N	GOLXRNDWAUTYKT	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Tryptophan alkaloids	Simple indole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114716
CCMSLIB00012247548	13711	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.874981	1363000.0	0	6.63325	12	0.00219727	331.248	1	temp/spectra_filtered.mgf13711	1	oxyphenonium	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	331.25	348.253	1	N/A	N/A	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	"""InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1"""	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	331.25	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	GFRUPHOKLBPHTQ	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247548
CCMSLIB00000211221	12360	spectra_filtered.mgf	MASSBANK.mgf	0.874456	32272000.0	0	0.94767	14	0.000488281	515.245	1	temp/spectra_filtered.mgf12360	1	Massbank:EA280505 Telmisartan|4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid| 2-[4-[[4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl]methyl]phenyl]benzo	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	515.244	0.0	1	144701-48-4	N/A	n1(c(nc2c1cccc2)c1cc(c2c(n(c(CCC)n2)Cc2ccc(cc2)c2c(cccc2)C(O)=O)c1)C)C	1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)	N/A	3	Positive	MASSBANK	515.244	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C33H30N4O2	RMMXLENWKUUMAY-UHFFFAOYSA-N	RMMXLENWKUUMAY	Benzenoids	Benzene and substituted derivatives	Biphenyls and derivatives	Anthranilic acid alkaloids	Phenazine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211221
CCMSLIB00005767763	15892	spectra_filtered.mgf	MASSBANK.mgf	0.874449	817300.0	0	0.72368	8	0.000213623	295.19	1	temp/spectra_filtered.mgf15892	1	Massbank:NA002994 [6]-Gingerol|5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	295.19	0.0	1	1391-73-7	N/A	CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1	1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3	N/A	3	Positive	MASSBANK	295.19	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H26O4	NLDDIKRKFXEWBK-UHFFFAOYSA-N	NLDDIKRKFXEWBK	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767763
CCMSLIB00006581630	123	spectra_filtered.mgf	GNPS-SCIEX-LIBRARY.mgf	0.874306	3636000.0	0	1.46152	5	0.000213623	146.165	1	temp/spectra_filtered.mgf123	1	spermidine	LC-ESI	qTof	Commercial	Michael Witting	Michael Witting	[M+H]+	146.165	145.158	1	N/A	N/A	NCCCCNCCCN	"""InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2"""	ATHGHQPFGPMSJY-UHFFFAOYSA-N	1	Positive	GNPS-SCIEX-LIBRARY	146.165	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C7H19N3	ATHGHQPFGPMSJY-UHFFFAOYSA-N	ATHGHQPFGPMSJY	Organic nitrogen compounds	Organonitrogen compounds	Amines	Ornithine alkaloids	Polyamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581630
CCMSLIB00010135513	8861	spectra_filtered.mgf	MCE-DRUG.mgf	0.8742	341600.0	0	0.0	6	0.0	400.169	1	temp/spectra_filtered.mgf8861	1	Quetiapine Sulfoxide	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	400.169	399.162	1	N/A	N/A	[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21	"""InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2"""	FXJNLPUSSHEDON-UHFFFAOYSA-N	3	Positive	MCE-DRUG	400.169	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	FXJNLPUSSHEDON-UHFFFAOYSA-N	FXJNLPUSSHEDON	Organoheterocyclic compounds	Benzothiazepines	Dibenzothiazepines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135513
CCMSLIB00012272388	4742	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.87283	151800.0	0	0.0	5	0.0	360.034	1	temp/spectra_filtered.mgf4742	1	famotidine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	360.034	337.045	1	N/A	N/A	NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	"""InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)"""	XUFQPHANEAPEMJ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	360.034	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H15N7O2S3	XUFQPHANEAPEMJ-UHFFFAOYSA-N	XUFQPHANEAPEMJ	Organoheterocyclic compounds	Azoles	Thiazoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272388
CCMSLIB00010056459	21346	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.872438	1069700.0	0	1.27415	14	0.000915527	718.538	1	temp/spectra_filtered.mgf21346	1	PE(16:0/18:1); [M+H]+ C39H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	718.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	718.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056459
CCMSLIB00012717130	10529	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.872127	247500.0	0	0.445244	6	0.00012207	274.165	1	temp/spectra_filtered.mgf10529	1	Candidate Glutamic acid-C8:0 (delta mass:126.1047)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	274.165	274.165	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	274.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717130
CCMSLIB00006684092	14936	spectra_filtered.mgf	MONA.mgf	0.872101	133500.0	0	12.6613	6	0.00260925	206.084	1	temp/spectra_filtered.mgf14936	1	INDOLELACTIC ACID	ESI	qTof	isolated	MoNA	MoNA:MoNA032912	M+H	206.081	0.0	1	N/A	N/A	C1=CC2=C(C=C1)NC=C2CC(C(=O)O)O	"""InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)"""	N/A	3	positive	MONA	206.081	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C11H11NO3	XGILAAMKEQUXLS-UHFFFAOYSA-N	XGILAAMKEQUXLS	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Tryptophan alkaloids	Simple indole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684092
CCMSLIB00012252713	24816	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.87175	3308200.0	0	10.8554	5	0.00720215	663.453	1	temp/spectra_filtered.mgf24816	1	aphidicolin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+Na]+	663.46	338.246	1	N/A	N/A	CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO	"""InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1"""	NOFOAYPPHIUXJR-APNQCZIXSA-N	1	Positive	PRIVATE-LIB	663.46	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H34O4	NOFOAYPPHIUXJR-UHFFFAOYSA-N	NOFOAYPPHIUXJR	Lipids and lipid-like molecules	Prenol lipids	Diterpenoids	Diterpenoids	Aphidicolane diterpenoids|Tetracyclic diterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252713
CCMSLIB00003134812	23314	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.871517	192800.0	0	2.95087	9	0.000823975	279.232	1	temp/spectra_filtered.mgf23314	1	Spectral Match to 9(10)-EpOME from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	279.231	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	279.231	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134812
CCMSLIB00010081747	20909	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.871442	342700.0	0	1.89294	12	0.00170898	902.816	1	temp/spectra_filtered.mgf20909	1	TG(18:1/18:1/18:1); [M+NH4]+ C57H108N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	902.818	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	902.818	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081747
CCMSLIB00012250368	18437	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.870557	586600.0	0	0.0	19	0.0	471.347	1	temp/spectra_filtered.mgf18437	1	enoxolone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	471.347	470.34	1	N/A	N/A	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	"""InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1"""	MPDGHEJMBKOTSU-YKLVYJNSSA-N	1	Positive	PRIVATE-LIB	471.347	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C30H46O4	MPDGHEJMBKOTSU-UHFFFAOYSA-N	MPDGHEJMBKOTSU	Lipids and lipid-like molecules	Prenol lipids	Triterpenoids	Triterpenoids	Oleanane triterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250368
CCMSLIB00003137178	10947	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.870264	1334500.0	0	1.85794	13	0.00109863	591.318	1	temp/spectra_filtered.mgf10947	1	Spectral Match to Urobilin from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	591.317	590.31	1	6921615	N/A	CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	591.317	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C33H42N4O6	KDCCOOGTVSRCHX-UYMYUHGCSA-N	KDCCOOGTVSRCHX	Organoheterocyclic compounds	Tetrapyrroles and derivatives	Bilirubins			Alkaloids|Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137178
CCMSLIB00010063737	20328	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.870072	8126900.0	0	0.798343	19	0.000610352	764.522	1	temp/spectra_filtered.mgf20328	1	PE(16:0/22:6); [M+H]+ C43H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	764.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	764.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063737
CCMSLIB00000221992	9482	spectra_filtered.mgf	MASSBANK.mgf	0.869995	64400.0	0	0.865894	6	0.000198364	229.086	1	temp/spectra_filtered.mgf9482	1	Massbank:PB000642 Resveratrol|5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol	ESI	LC-ESI-QTOF	Isolated	Putative Massbank Match	Massbank	[M+H]+	229.086	0.0	1	N/A	N/A	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O	1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+	N/A	3	Positive	MASSBANK	229.086	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H12O3	LUKBXSAWLPMMSZ-UHFFFAOYSA-N	LUKBXSAWLPMMSZ	N/A	N/A	N/A	Stilbenoids	Monomeric stilbenes	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221992
CCMSLIB00010083454	19450	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.868793	616200.0	0	1.38975	8	0.0010376	746.605	1	temp/spectra_filtered.mgf19450	1	PC(O-16:1/18:0); [M+H]+ C42H85N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	746.606	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	746.606	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083454
CCMSLIB00003134721	12754	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.8686	89100.0	0	1.87917	13	0.000671387	357.279	1	temp/spectra_filtered.mgf12754	1	Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14	ESI	HCD	Isolated	Data from Christopher A. Lowry	Data deposited by fevargas	M+H-H2O	357.278	0.0	1	5255174	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	357.278	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134721
CCMSLIB00010062240	24699	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.868019	1727500.0	0	0.425445	19	0.000366211	860.771	1	temp/spectra_filtered.mgf24699	1	TG(16:0/17:1/18:2); [M+NH4]+ C54H102N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	860.771	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	860.771	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062240
CCMSLIB00010089581	21128	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.867836	252900.0	0	0.98906	13	0.000732422	740.522	1	temp/spectra_filtered.mgf21128	1	PE(16:0/20:4); [M+H]+ C41H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	740.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	740.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089581
CCMSLIB00012263277	9231	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.867064	6124100.0	0	1.99775	8	0.000793457	397.175	1	temp/spectra_filtered.mgf9231	1	Benazeprilat	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	397.176	396.169	1	N/A	N/A	O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21	"""InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1"""	MADRIHWFJGRSBP-ROUUACIJSA-N	1	Positive	PRIVATE-LIB	397.176	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H24N2O5	MADRIHWFJGRSBP-UHFFFAOYSA-N	MADRIHWFJGRSBP	N/A	N/A	N/A			Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012263277
CCMSLIB00003134668	18013	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.866688	216200.0	0	2.68763	12	0.000793457	295.227	1	temp/spectra_filtered.mgf18013	1	Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14	ESI	qTof	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+H	295.226	294.22	1	54739309	N/A	CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+	N/A	3	Positive	GNPS-NIST14-MATCHES	295.226	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H30O3	JHXAZBBVQSRKJR-BSZOFBHHSA-N	JHXAZBBVQSRKJR	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Fatty Acids and Conjugates|Octadecanoids	Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134668
CCMSLIB00010012992	3307	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.866673	53200.0	0	0.439311	5	0.000106812	243.134	1	temp/spectra_filtered.mgf3307	1	Putative Lys-C6:1	LC-ESI	qTof	Lysate	Dorrestein	Pieter Dorrestein	M+H	243.134	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	243.134	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012992
CCMSLIB00003138821	18045	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.866445	102600.0	0	1.88366	6	0.000793457	421.233	1	temp/spectra_filtered.mgf18045	1	Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14	LC-ESI	qTof	Isolated	Data from P Dorrestein	Data deposited by dfloros	M+Na	421.232	398.243	1	78513	N/A	CCCCOCCOP(OCCOCCCC)(OCCOCCCC)=O	InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3	N/A	3	Positive	GNPS-NIST14-MATCHES	421.232	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H39O7P	WTLBZVNBAKMVDP-UHFFFAOYSA-N	WTLBZVNBAKMVDP	Organic acids and derivatives	Organic phosphoric acids and derivatives	Phosphate esters	Glycerophospholipids		Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138821
CCMSLIB00010069089	21651	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.866237	336500.0	0	1.0256	6	0.000793457	773.653	1	temp/spectra_filtered.mgf21651	1	SM(d18:1/21:0); [M+H]+ C44H90N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	773.654	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	773.654	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010069089
CCMSLIB00010012992	7510	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.865859	56800.0	0	0.439311	6	0.000106812	243.134	1	temp/spectra_filtered.mgf7510	1	Putative Lys-C6:1	LC-ESI	qTof	Lysate	Dorrestein	Pieter Dorrestein	M+H	243.134	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	243.134	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012992
CCMSLIB00003139741	24761	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.865796	58500.0	0	18.5703	6	0.00527954	284.295	1	temp/spectra_filtered.mgf24761	1	Spectral Match to Octadecanamide from NIST14	ESI	QQQ	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	284.3	283.288	1	124265	N/A	CCCCCCCCCCCCCCCCCC(=O)N	InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)	N/A	3	Positive	GNPS-NIST14-MATCHES	284.3	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H37NO	LYRFLYHAGKPMFH-UHFFFAOYSA-N	LYRFLYHAGKPMFH	Organic acids and derivatives	Carboximidic acids and derivatives	Carboximidic acids	Fatty amides	Primary amides	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139741
CCMSLIB00012250538	8617	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.865777	9276000.0	0	0.490739	8	0.000183105	373.122	1	temp/spectra_filtered.mgf8617	1	Hydroxypioglitazone	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	373.122	372.114	1	N/A	N/A	CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1	"""InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)"""	OXVFDZYQLGRLCD-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	373.122	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H20N2O4S	OXVFDZYQLGRLCD-UHFFFAOYSA-N	OXVFDZYQLGRLCD	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250538
CCMSLIB00000578608	7415	spectra_filtered.mgf	MASSBANKEU.mgf	0.865694	1814200.0	0	0.0	5	0.0	180.102	1	temp/spectra_filtered.mgf7415	1	MassbankEU:ET080504 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	180.102	0.0	1	29183-14-0	N/A	CC1=CC=CC(C)=C1NC(=O)CO	1S/C10H13NO2/c1-7-4-3-5-8(2)10(7)11-9(13)6-12/h3-5,12H,6H2,1-2H3,(H,11,13)	N/A	3	Positive	MASSBANKEU	180.102	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H13NO2	LUIJJBHAVXGCTP-UHFFFAOYSA-N	LUIJJBHAVXGCTP	Benzenoids	Benzene and substituted derivatives	Anilides			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578608
CCMSLIB00006709940	17010	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.86554	185400.0	0	2.09602	6	0.000610352	291.194	1	temp/spectra_filtered.mgf17010	1	Octinoxate	LC-ESI	Orbitrap	Crude	petras	petras	M+H	291.195	0.0	1	 	 	CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1	InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3	 	3	Positive	GNPS-LIBRARY	291.195	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H26O3	YBGZDTIWKVFICR-UHFFFAOYSA-N	YBGZDTIWKVFICR	Phenylpropanoids and polyketides	Cinnamic acids and derivatives	Cinnamic acid esters	Phenylpropanoids (C6-C3)	Cinnamic acids and derivatives	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940
CCMSLIB00010076168	21629	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.865103	3503200.0	0	0.327902	19	0.000244141	744.554	1	temp/spectra_filtered.mgf21629	1	PE(18:0/18:2); [M+H]+ C41H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	744.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	744.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076168
CCMSLIB00010091589	16459	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.864006	574500.0	0	1.17755	5	0.000610352	518.324	1	temp/spectra_filtered.mgf16459	1	PC(18:3/0:0); [M+H]+ C26H49N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	518.325	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	518.325	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091589
CCMSLIB00010077353	24694	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.863978	3725500.0	0	0.68061	22	0.000610352	896.772	1	temp/spectra_filtered.mgf24694	1	TG(18:2/18:2/18:2); [M+NH4]+ C57H102N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	896.771	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	896.771	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010077353
CCMSLIB00012269090	7767	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.863084	532700.0	0	2.66456	10	0.00088501	332.14	1	temp/spectra_filtered.mgf7767	1	ciprofloxacin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	332.141	331.133	1	N/A	N/A	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	"""InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)"""	MYSWGUAQZAJSOK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	332.141	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H18FN3O3	MYSWGUAQZAJSOK-UHFFFAOYSA-N	MYSWGUAQZAJSOK	Organoheterocyclic compounds	Quinolines and derivatives	Quinoline carboxylic acids			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269090
CCMSLIB00005747606	16721	spectra_filtered.mgf	MASSBANK.mgf	0.863075	96300.0	0	7.06235	8	0.00219727	311.126	1	temp/spectra_filtered.mgf16721	1	Massbank:PR311057 Glutamyltyrosine	ESI	qTof	Isolated	Massbank	Massbank	M+H	311.124	0.0	1	N/A	N/A	O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1	1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)	N/A	3	Positive	MASSBANK	311.124	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H18N2O6	VVLXCWVSSLFQDS-UHFFFAOYSA-N	VVLXCWVSSLFQDS	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747606
CCMSLIB00010097903	24031	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.863033	879300.0	0	4.91652	5	0.00421143	856.582	1	temp/spectra_filtered.mgf24031	1	PC(20:3/22:6); [M+H]+ C50H83N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	856.586	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	856.586	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097903
CCMSLIB00000085020	8922	spectra_filtered.mgf	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf	0.862738	2175200.0	0	4.87792	8	0.003479	713.219	1	temp/spectra_filtered.mgf8922	1	MLS001401413-01!ESOMEPRAZOLE Mg	LC-ESI	qTof	NIH Pharmacologically Active Library	Dorrestein	VP/LMS	M+H	713.215	712.199	1	N/A	N/A	COc1ccc2n([Mg]n3c(nc4cc(OC)ccc34)S(=O)Cc5ncc(C)c(OC)c5C)c(nc2c1)S(=O)Cc6ncc(C)c(OC)c6C	InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2	N/A	1	Positive	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE	713.215	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C34H36MgN6O6S2	KWORUUGOSLYAGD-UHFFFAOYSA-N	KWORUUGOSLYAGD	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000085020
CCMSLIB00010096583	18579	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.862708	720100.0	0	1.11302	6	0.000610352	548.371	1	temp/spectra_filtered.mgf18579	1	PC(20:2/0:0); [M+H]+ C28H55N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	548.372	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	548.372	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010096583
CCMSLIB00010093183	21047	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.861499	350700.0	0	0.849392	6	0.000610352	718.574	1	temp/spectra_filtered.mgf21047	1	PC(O-16:0/16:1); [M+H]+ C40H81N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	718.575	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	718.575	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010093183
CCMSLIB00006118058	1372	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.861062	11340000.0	0	0.703662	5	9.15527e-05	130.109	1	temp/spectra_filtered.mgf1372	1	Metformin - 30.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	130.109	0.0	1		N/A	CN(C)C(=N)NC(=N)N	InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	130.109	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C4H11N5	XZWYZXLIPXDOLR-UHFFFAOYSA-N	XZWYZXLIPXDOLR	Organic nitrogen compounds	Organonitrogen compounds	Guanidines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118058
CCMSLIB00010097723	18926	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.860967	6923900.0	0	9.63454	16	0.00738525	766.532	1	temp/spectra_filtered.mgf18926	1	PE(18:1/20:4); [M+H]+ C43H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	766.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	766.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097723
CCMSLIB00012251377	23161	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.860571	726900.0	0	10.7634	6	0.00585938	544.385	1	temp/spectra_filtered.mgf23161	1	PD162669	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	544.379	521.39	1	N/A	N/A	CC(C)CCCC(C)C1CCC2C3CCC4CC(N5CC(OS(C)(=O)=O)C5)CCC4(C)C3CCC12C	"""InChI=1S/C31H55NO3S/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-23-18-24(32-19-25(20-32)35-36(6,33)34)14-16-30(23,4)29(26)15-17-31(27,28)5/h21-29H,7-20H2,1-6H3/t22?,23?,24-,26?,27?,28?,29?,30-,31+/m0/s1"""	CJFZMSCZECEPCH-DWTXBGLCSA-N	1	Positive	PRIVATE-LIB	544.379	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C31H55NO3S	CJFZMSCZECEPCH-UHFFFAOYSA-N	CJFZMSCZECEPCH	N/A	N/A	N/A	Steroids	Cholestane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012251377
CCMSLIB00012882733	5546	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.85978	74300000.0	0	1.15239	7	0.000198364	172.133	1	temp/spectra_filtered.mgf5546	1	3-(2-aminocyclohexyl)propanoic acid	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	172.133	171.126	1	N/A	N/A	NC1CCCCC1CCC(=O)O	InChI=1S/C9H17NO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h7-8H,1-6,10H2,(H,11,12)	CZNVFYGEIHGWKV-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	172.133	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H17NO2	CZNVFYGEIHGWKV-UHFFFAOYSA-N	CZNVFYGEIHGWKV	N/A	N/A	N/A			Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012882733
CCMSLIB00010069398	24732	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.859697	522100.0	0	4.78928	15	0.0043335	904.829	1	temp/spectra_filtered.mgf24732	1	TG(16:0/18:1/20:1); [M+NH4]+ C57H110N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	904.833	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	904.833	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010069398
CCMSLIB00012267533	15256	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.859676	7610000.0	0	2.26976	13	0.000701904	309.241	1	temp/spectra_filtered.mgf15256	1	bempedoic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+H]+	309.242	344.256	1	N/A	N/A	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	"""InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)"""	HYHMLYSLQUKXKP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	309.242	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H36O5	HYHMLYSLQUKXKP-UHFFFAOYSA-N	HYHMLYSLQUKXKP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Branched fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267533
CCMSLIB00010100131	24122	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.859634	436000.0	0	1.12918	7	0.000732422	648.628	1	temp/spectra_filtered.mgf24122	1	Cer(d18:1/24:1); [M+H]+ C42H82N1O3	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	648.629	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	648.629	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010100131
CCMSLIB00003135549	21992	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.859627	2507600.0	0	0.730378	9	0.000610352	835.666	1	temp/spectra_filtered.mgf21992	1	Spectral Match to N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	Data deposited by alchemistmatt	M+Na	835.665	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	835.665	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135549
CCMSLIB00003136815	4460	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.859498	77200.0	0	3.28838	5	0.00050354	153.128	1	temp/spectra_filtered.mgf4460	1	Spectral Match to (1S,4R)-p-Mentha-2,8-dien-1-ol from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	153.127	152.12	1	22972-51-6	N/A	CC(=C)[C@@H]1CC[C@](C=C1)(C)O	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	153.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136815
CCMSLIB00012348624	9211	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.859252	612600.0	0	0.326794	6	9.15527e-05	280.154	1	temp/spectra_filtered.mgf9211	1	Salcaprozic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	280.154	279.147	1	N/A	N/A	O=C(O)CCCCCCCNC(=O)c1ccccc1O	InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)	NJEKDCUDSORUJA-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	280.154	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H21NO4	NJEKDCUDSORUJA-UHFFFAOYSA-N	NJEKDCUDSORUJA	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Ornithine alkaloids|Peptide alkaloids	Polyamines|Simple amide alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012348624
CCMSLIB00010074681	24636	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.858681	520000.0	0	2.00189	16	0.00158691	792.706	1	temp/spectra_filtered.mgf24636	1	TG(14:0/16:1/16:1); [M+NH4]+ C49H94N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	792.708	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	792.708	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010074681
CCMSLIB00000208971	14574	spectra_filtered.mgf	MASSBANK.mgf	0.85862	68000.0	0	1.47948	9	0.000396729	268.154	1	temp/spectra_filtered.mgf14574	1	Massbank:EA069704 Atenolol acid|Metoprolol acid|4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	268.154	0.0	1	56392-14-4	N/A	CC(C)NCC(O)COc1ccc(cc1)CC(=O)O	1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)	N/A	3	Positive	MASSBANK	268.154	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H21NO4	PUQIRTNPJRFRCZ-UHFFFAOYSA-N	PUQIRTNPJRFRCZ	N/A	N/A	N/A	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208971
CCMSLIB00010117060	4677	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.858432	232000.0	0	0.0	5	0.0	196.097	1	temp/spectra_filtered.mgf4677	1	(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid CollisionEnergy:205060	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	196.097	0.0	1	N/A	N/A	COc1ccc(CC(N)C(=O)O)cc1	"""InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	196.097	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H13NO3	GEYBMYRBIABFTA-UHFFFAOYSA-N	GEYBMYRBIABFTA	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117060
CCMSLIB00005467722	4618	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.858378	127700.0	0	13.2678	9	0.00509644	384.115	1	temp/spectra_filtered.mgf4618	1	Succinoadenosine	LC-ESI	qTof	Isolated	Claudia Maier	Armando Alcazar	M+H	384.12	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	384.12	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467722
CCMSLIB00013061228	11903	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.857527	5373200.0	0	1.66265	12	0.000793457	477.225	1	temp/spectra_filtered.mgf11903	1	Apixaban	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+NH4]+	477.224	459.191	1	N/A	N/A	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)	QNZCBYKSOIHPEH-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	477.224	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H25N5O4	QNZCBYKSOIHPEH-UHFFFAOYSA-N	QNZCBYKSOIHPEH	N/A	N/A	N/A	Tryptophan alkaloids	Strychnos type	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013061228
CCMSLIB00010067398	24756	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.857296	3094000.0	0	2.71183	20	0.00250244	922.784	1	temp/spectra_filtered.mgf24756	1	TG(16:0/18:1/22:6); [M+NH4]+ C59H104N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	922.786	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	922.786	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067398
CCMSLIB00003136458	11817	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.85704	1048900.0	0	1.81422	14	0.000976562	538.282	1	temp/spectra_filtered.mgf11817	1	Spectral Match to Taurocholic acid from NIST14	ESI	qTof	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+Na	538.281	515.292	1	81243	N/A	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	538.281	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C26H45NO7S	WBWWGRHZICKQGZ-HZAMXZRMSA-N	WBWWGRHZICKQGZ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136458
CCMSLIB00012728811	15305	spectra_filtered.mgf	ECRFS_DB.mgf	0.856986	4648000.0	0	0.279971	5	9.15527e-05	327.008	1	temp/spectra_filtered.mgf15305	1	Tris(1-chloro-2-propyl) phosphate	ESI	Orbitrap	Commercial	Federico Padilla	"""Sjors Rasker, Wout Bergkamp"""	M+H	327.008	326.001	1	13674-84-5	N/A	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	KVMPUXDNESXNOH-UHFFFAOYSA-N	N/A	1	Positive	ECRFS_DB	327.008	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H18Cl3O4P	KVMPUXDNESXNOH-UHFFFAOYSA-N	KVMPUXDNESXNOH	Organic acids and derivatives	Organic phosphoric acids and derivatives	Phosphate esters			Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728811
CCMSLIB00000572914	12502	spectra_filtered.mgf	MONA.mgf	0.85678	12939500.0	0	1.57966	12	0.000793457	502.296	1	temp/spectra_filtered.mgf12502	1	MoNA:613356 Carboxyterfenadine	LC-ESI	qTof	Isolated	MoNA	MoNA	M+H	502.295	501.288	1	N/A	N/A	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)	N/A	3	Positive	MONA	502.295	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C32H39NO4	RWTNPBWLLIMQHL-UHFFFAOYSA-N	RWTNPBWLLIMQHL	Benzenoids	Benzene and substituted derivatives	Diphenylmethanes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000572914
CCMSLIB00013021027	8668	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.856113	353200.0	0	1.94899	7	0.000701904	360.137	1	temp/spectra_filtered.mgf8668	1	rabeprazole	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	360.138	359.13	1	N/A	N/A	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)	YREYEVIYCVEVJK-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	360.138	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	YREYEVIYCVEVJK-UHFFFAOYSA-N	YREYEVIYCVEVJK	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013021027
CCMSLIB00005435822	25004	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.85555	515300.0	0	1.9122	18	1402.41	702.214	3	temp/spectra_filtered.mgf25004	1	Contaminant vial septum ThermoFisher C5000-44B	LC-ESI	Orbitrap	Commercial	Contaminant vial septum ThermoFisher C5000-44B	lfnothias	M+NH4	702.215	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	702.215	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822
CCMSLIB00010067620	24874	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.855428	266900.0	0	4.16852	5	1345.05	673.531	3	temp/spectra_filtered.mgf24874	1	SM(d18:2/14:0); [M+H]+ C37H74N2O6P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	673.528	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	673.528	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067620
CCMSLIB00012272339	11945	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.854945	3199000.0	0	1.54912	12	0.000701904	453.1	1	temp/spectra_filtered.mgf11945	1	Rivaroxaban	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	453.099	435.066	1	N/A	N/A	O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1	"""InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1"""	KGFYHTZWPPHNLQ-AWEZNQCLSA-N	1	Positive	PRIVATE-LIB	453.099	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H18ClN3O5S	KGFYHTZWPPHNLQ-UHFFFAOYSA-N	KGFYHTZWPPHNLQ	Organoheterocyclic compounds	Oxazinanes	Morpholines	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272339
CCMSLIB00012252520	14985	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.854855	712300.0	0	0.245262	14	9.15527e-05	373.285	1	temp/spectra_filtered.mgf14985	1	finasteride	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	373.285	372.278	1	N/A	N/A	CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C	"""InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1"""	DBEPLOCGEIEOCV-WSBQPABSSA-N	1	Positive	PRIVATE-LIB	373.285	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C23H36N2O2	DBEPLOCGEIEOCV-UHFFFAOYSA-N	DBEPLOCGEIEOCV	Lipids and lipid-like molecules	Steroids and steroid derivatives	Androstane steroids			Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252520
CCMSLIB00010076486	19796	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.854706	1099800.0	0	0.681459	13	0.000488281	716.523	1	temp/spectra_filtered.mgf19796	1	PE(16:0/18:2); [M+H]+ C39H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	716.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	716.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076486
CCMSLIB00012266437	23149	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.85469	432400.0	0	2.59668	8	0.00119019	458.348	1	temp/spectra_filtered.mgf23149	1	SCHEMBL914256	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	458.349	440.315	1	N/A	N/A	CC(C)COc1c2cc(C(=O)NC3CCN(CCN4CCCCCC4)CC3)[nH]c2ccc1	"""InChI=1S/C26H40N4O2/c1-20(2)19-32-25-9-7-8-23-22(25)18-24(28-23)26(31)27-21-10-14-30(15-11-21)17-16-29-12-5-3-4-6-13-29/h7-9,18,20-21,28H,3-6,10-17,19H2,1-2H3,(H,27,31)"""	HIUMAMXYHQPACW-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	458.349	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H40N4O2	HIUMAMXYHQPACW-UHFFFAOYSA-N	HIUMAMXYHQPACW	Organoheterocyclic compounds	Indoles and derivatives	Indolecarboxylic acids and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266437
CCMSLIB00010099551	16089	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.854586	348200.0	0	0.805631	8	0.000427246	530.325	1	temp/spectra_filtered.mgf16089	1	PE(22:4/0:0); [M+H]+ C27H49N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	530.325	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	530.325	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010099551
CCMSLIB00012352302	4315	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.853059	113400.0	0	1.48044	6	0.000305176	206.139	1	temp/spectra_filtered.mgf4315	1	DL-Panthenol	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	206.139	205.131	1	N/A	N/A	CC(C)(CO)C(O)C(=O)NCCCO	InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)	SNPLKNRPJHDVJA-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	206.139	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H19NO4	SNPLKNRPJHDVJA-UHFFFAOYSA-N	SNPLKNRPJHDVJA	Lipids and lipid-like molecules	Fatty Acyls	Fatty amides	Fatty amides	N-acyl amines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352302
CCMSLIB00013048833	7383	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.852677	99600.0	0	0.0	5	0.0	210.135	1	temp/spectra_filtered.mgf7383	1	minoxidil	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	210.135	209.128	1	N/A	N/A	N=c1nc(N2CCCCC2)cc(N)n1O	InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2	ZIMGGGWCDYVHOY-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	210.135	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H15N5O	ZIMGGGWCDYVHOY-UHFFFAOYSA-N	ZIMGGGWCDYVHOY	Organic nitrogen compounds	Organonitrogen compounds	Amines	Lysine alkaloids	Piperidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013048833
CCMSLIB00000210977	5844	spectra_filtered.mgf	MASSBANK.mgf	0.852597	201500.0	0	2.03343	10	0.000610352	300.16	1	temp/spectra_filtered.mgf5844	1	Massbank:EA278005 Codeine|(5,6)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol|Methylmorphine	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	300.159	0.0	1	76-57-3	N/A	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O	1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1	N/A	3	Positive	MASSBANK	300.159	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H21NO3	OROGSEYTTFOCAN-DNJOTXNNSA-N	OROGSEYTTFOCAN	N/A	N/A	N/A	Tyrosine alkaloids	Isoquinoline alkaloids|Morphinan alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210977
CCMSLIB00012272512	17487	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.852587	96200.0	0	0.861436	11	0.000305176	354.264	1	temp/spectra_filtered.mgf17487	1	alprostadil	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	354.264	354.241	1	N/A	N/A	CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O	"""InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1"""	GMVPRGQOIOIIMI-DWKJAMRDSA-N	1	Positive	PRIVATE-LIB	354.264	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H34O5	GMVPRGQOIOIIMI-UHFFFAOYSA-N	GMVPRGQOIOIIMI	Lipids and lipid-like molecules	Fatty Acyls	Eicosanoids	Eicosanoids	Isoprostanes|Prostaglandins	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272512
CCMSLIB00005735267	14026	spectra_filtered.mgf	MASSBANK.mgf	0.852014	819400.0	0	0.978068	6	0.000305176	312.019	1	temp/spectra_filtered.mgf14026	1	Massbank:EQ339703 4`-Hydroxy Diclofenac|4`-hydroxydiclofenac|2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	312.019	0.0	1	64118-84-9	N/A	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl	1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)	N/A	3	Positive	MASSBANK	312.019	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H11Cl2NO3	KGVXVPRLBMWZLG-UHFFFAOYSA-N	KGVXVPRLBMWZLG	Benzenoids	Benzene and substituted derivatives	Halobenzenes				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735267
CCMSLIB00006675444	5329	spectra_filtered.mgf	GNPS-NUTRI-METAB-FEM-POS.mgf	0.851639	11592700.0	0	0.74581	6	0.000305176	409.187	1	temp/spectra_filtered.mgf5329	1	tryptophan	ESI	Orbitrap	Commercial	Ulaszewska	Marynka Ulaszewska	2M+H	409.187	204.09	1	27813-82-7	6305.0	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	N/A	1	Positive	GNPS-NUTRI-METAB-FEM-POS	409.187	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H12N2O2	QIVBCDIJIAJPQS-UHFFFAOYSA-N	QIVBCDIJIAJPQS	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006675444
CCMSLIB00012255050	13651	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.851509	10782500.0	0	1.80492	10	0.000610352	338.159	1	temp/spectra_filtered.mgf13651	1	mycophenolic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	338.16	320.126	1	N/A	N/A	COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C	"""InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+"""	HPNSFSBZBAHARI-RUDMXATFSA-N	1	Positive	PRIVATE-LIB	338.16	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H20O6	HPNSFSBZBAHARI-UHFFFAOYSA-N	HPNSFSBZBAHARI	Organoheterocyclic compounds	Isocoumarans	Isobenzofuranones	Cyclic polyketides	Phthalide derivatives	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012255050
CCMSLIB00004684235	17789	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.850688	346700.0	0	2.99399	10	0.00131226	438.298	1	temp/spectra_filtered.mgf17789	1	TOP 8 Psoriasis feature - Unknown FeatureID=4262	LC-ESI	qTof	Lysate	Dorrestein	lfnothias	M+H	438.297	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	438.297	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684235
CCMSLIB00003138802	13327	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.848972	943800.0	0	4.44074	7	0.00231934	522.288	1	temp/spectra_filtered.mgf13327	1	Spectral Match to Tauroursodeoxycholic acid from NIST14	ESI	Q-TOF	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+Na	522.286	0.0	1	14605222	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	522.286	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138802
CCMSLIB00010146727	13770	spectra_filtered.mgf	MCE-DRUG.mgf	0.848881	1016100.0	0	0.76252	6	0.000213623	280.154	1	temp/spectra_filtered.mgf13770	1	Salcaprozic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	280.154	279.147	1	N/A	N/A	O=C(O)CCCCCCCNC(=O)c1ccccc1O	"""InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)"""	NJEKDCUDSORUJA-UHFFFAOYSA-N	3	Positive	MCE-DRUG	280.154	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H21NO4	NJEKDCUDSORUJA-UHFFFAOYSA-N	NJEKDCUDSORUJA	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Ornithine alkaloids|Peptide alkaloids	Polyamines|Simple amide alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010146727
CCMSLIB00005435572	13501	spectra_filtered.mgf	BILELIB19.mgf	0.848469	736400.0	0	1.09907	15	0.00109863	999.6	1	temp/spectra_filtered.mgf13501	1	taurodeoxycholic acid	ESI	Orbitrap	commercial	Dorrestein	A. Jarmusch	2M+H	999.601	499.297	1	?516-50-7	N/A	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18-,19+,20-,21+,22+,23+,25?,26?/m1/s1	N/A	1	Positive	BILELIB19	999.601	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H45NO6S	AWDRATDZQPNJFN-VAYUFCLWSA-N	AWDRATDZQPNJFN	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435572
CCMSLIB00010087893	18860	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.848436	1247900.0	0	1.19123	9	0.000915527	768.553	1	temp/spectra_filtered.mgf18860	1	PE(18:0/20:4); [M+H]+ C43H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	768.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	768.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010087893
CCMSLIB00006581914	2400	spectra_filtered.mgf	GNPS-SCIEX-LIBRARY.mgf	0.848433	861700.0	0	0.0	5	0.0	248.149	1	temp/spectra_filtered.mgf2400	1	3-hydroxybutyrylcarnitine	LC-ESI	qTof	Commercial	Michael Witting	Michael Witting	[M+H]+	248.149	247.142	1	N/A	N/A	CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	"""InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3"""	UEFRDQSMQXDWTO-UHFFFAOYSA-N	1	Positive	GNPS-SCIEX-LIBRARY	248.149	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	UEFRDQSMQXDWTO-UHFFFAOYSA-N	UEFRDQSMQXDWTO	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581914
CCMSLIB00010094733	24235	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.848125	742900.0	0	8.32397	11	0.00671387	806.563	1	temp/spectra_filtered.mgf24235	1	PC(16:0/22:6); [M+H]+ C46H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	806.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	806.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094733
CCMSLIB00012255365	21531	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.847468	227300.0	0	1.44791	10	0.000976562	674.463	1	temp/spectra_filtered.mgf21531	1	MORPHERIDINE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-2H2O+NH4]+	674.464	346.226	1	N/A	N/A	CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1	"""InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3"""	JDEDMCKQPKGSAX-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	674.464	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H30N2O3	JDEDMCKQPKGSAX-UHFFFAOYSA-N	JDEDMCKQPKGSAX	Organoheterocyclic compounds	Piperidines	Phenylpiperidines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012255365
CCMSLIB00003136815	8833	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.84726	46300.0	0	3.28838	5	0.00050354	153.128	1	temp/spectra_filtered.mgf8833	1	Spectral Match to (1S,4R)-p-Mentha-2,8-dien-1-ol from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	153.127	152.12	1	22972-51-6	N/A	CC(=C)[C@@H]1CC[C@](C=C1)(C)O	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	153.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136815
CCMSLIB00010089581	22165	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.847201	210100.0	0	1.07148	11	0.000793457	740.522	1	temp/spectra_filtered.mgf22165	1	PE(16:0/20:4); [M+H]+ C41H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	740.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	740.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089581
CCMSLIB00012262990	13923	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.84699	235400.0	0	5.00572	6	0.00100708	201.185	1	temp/spectra_filtered.mgf13923	1	QUINPIROLE	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+NH4]+	201.186	219.174	1	N/A	N/A	CCCN1CCCC2Cc3c(cn[nH]3)CC21	"""InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1"""	FTSUPYGMFAPCFZ-ZWNOBZJWSA-N	1	Positive	PRIVATE-LIB	201.186	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C13H21N3	FTSUPYGMFAPCFZ-UHFFFAOYSA-N	FTSUPYGMFAPCFZ	Organic nitrogen compounds	Organonitrogen compounds	Amines	Lysine alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012262990
CCMSLIB00010152491	11895	spectra_filtered.mgf	MCE-DRUG.mgf	0.846808	939100.0	0	3.44833	12	0.00158691	460.2	1	temp/spectra_filtered.mgf11895	1	Apixaban	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	M+H	460.198	459.191	1	N/A	N/A	COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1	"""InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)"""	QNZCBYKSOIHPEH-UHFFFAOYSA-N	3	Positive	MCE-DRUG	460.198	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C25H25N5O4	QNZCBYKSOIHPEH-UHFFFAOYSA-N	QNZCBYKSOIHPEH	Organoheterocyclic compounds	Piperidines	Phenylpiperidines	Tryptophan alkaloids	Strychnos type	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152491
CCMSLIB00012259620	10966	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.846792	62500.0	0	1.5308	7	0.000396729	259.165	1	temp/spectra_filtered.mgf10966	1	vigabatrin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M+H]+	259.165	129.079	1	N/A	N/A	C=CC(N)CCC(=O)O	"""InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)"""	PJDFLNIOAUIZSL-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	259.165	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H11NO2	PJDFLNIOAUIZSL-UHFFFAOYSA-N	PJDFLNIOAUIZSL	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012259620
CCMSLIB00010090737	24744	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.846447	574400.0	0	2.5572	13	0.00238037	930.847	1	temp/spectra_filtered.mgf24744	1	TG(18:1/18:1/20:1); [M+NH4]+ C59H112N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	930.849	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	930.849	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090737
CCMSLIB00003136900	18611	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.84593	147300.0	0	3.0047	5	0.00140381	467.205	1	temp/spectra_filtered.mgf18611	1	Spectral Match to Dioctyl sulfosuccinate from NIST14	ESI	QqQ	Isolated	Data from Lihini Aluwihare	Data deposited by daniel	M-H+2Na	467.204	0.0	1	10041197	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	467.204	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136900
CCMSLIB00012269372	1957	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.845732	149300.0	0	3.4852	8	0.00109863	315.229	1	temp/spectra_filtered.mgf1957	1	tranexamic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M+H]+	315.228	157.11	1	N/A	N/A	NCC1CCC(C(=O)O)CC1	"""InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)"""	GYDJEQRTZSCIOI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	315.228	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H15NO2	GYDJEQRTZSCIOI-UHFFFAOYSA-N	GYDJEQRTZSCIOI	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269372
CCMSLIB00012249978	24881	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.845405	7245600.0	0	10.3147	6	0.00701904	680.479	1	temp/spectra_filtered.mgf24881	1	Batebulast	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M+NH4]+	680.486	331.226	1	N/A	N/A	CC(C)(C)c1ccc(OC(=O)C2CCC(CN=C(N)N)CC2)cc1	"""InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22)"""	HXLJIJAWKVNQNT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	680.486	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H29N3O2	HXLJIJAWKVNQNT-UHFFFAOYSA-N	HXLJIJAWKVNQNT	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249978
CCMSLIB00003139311	8811	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.845182	79700.0	0	2.25308	6	0.000793457	352.166	1	temp/spectra_filtered.mgf8811	1	Spectral Match to Phe-Trp from NIST14	ESI	Q-TOF	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	352.165	0.0	1	24587415	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	352.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139311
CCMSLIB00005734896	9195	spectra_filtered.mgf	MASSBANK.mgf	0.845176	13149000.0	0	0.610169	12	0.000183105	300.09	1	temp/spectra_filtered.mgf9195	1	Massbank:EQ361703 Chlordiazepoxide|Zetran|7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	300.09	0.0	1	58-25-3	N/A	CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O	1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3	N/A	3	Positive	MASSBANK	300.09	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H14ClN3O	BUCORZSTKDOEKQ-UHFFFAOYSA-N	BUCORZSTKDOEKQ	Organoheterocyclic compounds	Benzodiazepines	1,4-benzodiazepines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734896
CCMSLIB00012344565	7422	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.844139	372400.0	0	1.17291	5	0.000305176	260.186	1	temp/spectra_filtered.mgf7422	1	(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M]+	260.186	260.186	1	N/A	N/A	CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1	VVPRQWTYSNDTEA-LLVKDONJSA-O	1	Positive	MSNLIB-POSITIVE	260.186	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	VVPRQWTYSNDTEA-LLVKDONJSA-O	VVPRQWTYSNDTEA	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344565
CCMSLIB00012272682	18195	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.843551	171600.0	0	1.6655	10	0.000488281	293.174	1	temp/spectra_filtered.mgf18195	1	Pirogliride	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	293.174	270.184	1	N/A	N/A	CN1CCCC1=NC(=Nc1ccccc1)N1CCCC1	"""InChI=1S/C16H22N4/c1-19-11-7-10-15(19)18-16(20-12-5-6-13-20)17-14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-13H2,1H3"""	UFJFKQGRZLHOBO-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	293.174	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H22N4	UFJFKQGRZLHOBO-UHFFFAOYSA-N	UFJFKQGRZLHOBO	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272682
CCMSLIB00005436264	24451	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.843197	4091800.0	0	0.796856	15	0.000427246	536.165	1	temp/spectra_filtered.mgf24451	1	Contaminants septum vial Thermo C4000-53 and C4000-54 serie	LC-ESI	Orbitrap	Crude	Dorrestein	lfnothias	M+H	536.165	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	536.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264
CCMSLIB00010085542	24770	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.843078	650800.0	0	3.36489	14	0.00299072	888.799	1	temp/spectra_filtered.mgf24770	1	TG(17:1/18:1/18:1); [M+NH4]+ C56H106N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	888.802	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	888.802	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010085542
CCMSLIB00003136815	6145	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.842982	163700.0	0	3.28838	5	0.00050354	153.128	1	temp/spectra_filtered.mgf6145	1	Spectral Match to (1S,4R)-p-Mentha-2,8-dien-1-ol from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	153.127	152.12	1	22972-51-6	N/A	CC(=C)[C@@H]1CC[C@](C=C1)(C)O	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	153.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136815
CCMSLIB00000085849	16852	spectra_filtered.mgf	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf	0.842392	2526700.0	0	18.1051	15	0.00909424	502.293	1	temp/spectra_filtered.mgf16852	1	MLS001306422-01!138452-21-8	LC-ESI	qTof	NIH Pharmacologically Active Library	Dorrestein	VP/LMS	M+H	502.302	501.288	1	N/A	N/A	CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4.Cl	InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H	N/A	1	Positive	GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE	502.302	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C32H40ClNO4	RRJFVPUCXDGFJB-UHFFFAOYSA-N	RRJFVPUCXDGFJB	Benzenoids	Benzene and substituted derivatives	Diphenylmethanes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000085849
CCMSLIB00003137938	21512	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.842154	128400.0	0	0.59986	13	0.000183105	305.247	1	temp/spectra_filtered.mgf21512	1	Spectral Match to cis-5,8,11,14-Eicosatetraenoic acid from NIST14	ESI	HCD	Isolated	Data from PDorrestein	Data deposited by amelnik	M+H	305.247	0.0	1	506321	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	305.247	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137938
CCMSLIB00001059689	11004	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.841722	2709700.0	0	0.820158	18	0.000488281	595.349	1	temp/spectra_filtered.mgf11004	1	Stercobilin	LC-ESI	Orbitrap	Other	Dorrestein	A. Jarmusch	M+H	595.35	595.35	1	34217-90-8 	5280818	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)	 	3	Positive	GNPS-LIBRARY	595.35	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C33H46N4O6	TYOWQSLRVAUSMI-UHFFFAOYSA-N	TYOWQSLRVAUSMI	Organoheterocyclic compounds	Tetrapyrroles and derivatives	Bilirubins			Alkaloids|Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00001059689
CCMSLIB00003139413	21820	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.841015	5651000.0	0	0.432446	9	0.00012207	282.279	1	temp/spectra_filtered.mgf21820	1	Spectral Match to 9-Octadecenamide, (Z)- from NIST14	ESI	QqQ	Isolated	Data from Pieter C Dorrestein	Data deposited by negarg	M+H	282.279	0.0	1	301020	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	282.279	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413
CCMSLIB00012247548	14837	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.840959	13520000.0	0	6.63325	11	0.00219727	331.248	1	temp/spectra_filtered.mgf14837	1	oxyphenonium	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	331.25	348.253	1	N/A	N/A	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	"""InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1"""	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	331.25	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	GFRUPHOKLBPHTQ	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247548
CCMSLIB00010065972	23708	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.840565	1390700.0	0	2.92641	15	0.00231934	792.552	1	temp/spectra_filtered.mgf23708	1	PE(18:0/22:6); [M+H]+ C45H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	792.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	792.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065972
CCMSLIB00005435823	23926	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.840127	266500.0	0	2.52614	16	0.00158691	628.194	1	temp/spectra_filtered.mgf23926	1	Contaminant vial septum ThermoFisher C5000-44B	LC-ESI	Orbitrap	Commercial	Dorrestein	lfnothias	M+NH4	628.196	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	628.196	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435823
CCMSLIB00005436312	21581	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.839646	4201600.0	0	0.168244	8	0.00012207	725.557	1	temp/spectra_filtered.mgf21581	1	{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	LC-ESI	qTof	Commercial	O Laprevote	C-TAC	M+Na	725.557	703.575	1	6254-89-3	 	 	 	 	3	Positive	GNPS-LIBRARY	725.557	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436312
CCMSLIB00003138875	18704	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.839577	1457400.0	0	3.12154	6	0.00158691	508.377	1	temp/spectra_filtered.mgf18704	1	Spectral Match to 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from James McKerrow	Data deposited by daniel	M+H	508.375	507.369	1	97802556	N/A	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C26H54NO6P/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/h20,22,26,28H,5-19,21,23-25H2,1-4H3/b22-20-/t26-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	508.375	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	WBOMIOWRFSPZMC-AYICAFKVSA-N	WBOMIOWRFSPZMC	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138875
CCMSLIB00003139895	21659	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.83957	82500.0	0	1.84082	10	0.000488281	265.253	1	temp/spectra_filtered.mgf21659	1	Spectral Match to 9-Octadecenamide, (Z)- from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H-NH3	265.252	0.0	1	301020	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	265.252	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139895
CCMSLIB00012261427	21746	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.839552	196300.0	0	5.49798	7	0.00228882	416.3	1	temp/spectra_filtered.mgf21746	1	BP-14979	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	416.302	398.268	1	N/A	N/A	COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1	"""InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)"""	PLMAPPWZOQMTBI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	416.302	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	PLMAPPWZOQMTBI-UHFFFAOYSA-N	PLMAPPWZOQMTBI	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261427
CCMSLIB00005736064	24276	spectra_filtered.mgf	MASSBANK.mgf	0.839282	346500.0	0	1.41061	12	0.000396729	281.247	1	temp/spectra_filtered.mgf24276	1	Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	281.247	0.0	1	60-33-3	N/A	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	N/A	3	Positive	MASSBANK	281.247	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H32O2	OYHQOLUKZRVURQ-HZJYTTRNSA-N	OYHQOLUKZRVURQ	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005736064
CCMSLIB00012251024	17273	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.838666	3197800.0	0	0.896897	6	0.000213623	238.18	1	temp/spectra_filtered.mgf17273	1	"""2,2,5,7,8-Pentamethyl-6-chromanol"""	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	238.18	220.146	1	N/A	N/A	Cc1c(C)c2c(CCC(C)(C)O2)c(C)c1O	"""InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3"""	SEBPXHSZHLFWRL-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	238.18	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C14H20O2	SEBPXHSZHLFWRL-UHFFFAOYSA-N	SEBPXHSZHLFWRL	Organoheterocyclic compounds	Benzopyrans	1-benzopyrans	Meroterpenoids	Prenyl quinone meroterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012251024
CCMSLIB00005724056	17111	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.838634	295500.0	0	1.90699	6	0.000396729	208.039	1	temp/spectra_filtered.mgf17111	1	23	LC-ESI	Orbitrap	Crude	zhangyiyi	 	M+H	208.039	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	208.039	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724056
CCMSLIB00000211436	8180	spectra_filtered.mgf	MASSBANK.mgf	0.838255	535400.0	0	1.54846	5	0.000305176	197.084	1	temp/spectra_filtered.mgf8180	1	Massbank:EA281811 1-(3-Chlorophenyl)piperazine	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	197.084	0.0	1	6640-24-0	N/A	c1c(Cl)cccc1N1CCNCC1	1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2	N/A	3	Positive	MASSBANK	197.084	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H13ClN2	VHFVKMTVMIZMIK-UHFFFAOYSA-N	VHFVKMTVMIZMIK	Organoheterocyclic compounds	Diazinanes	Piperazines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211436
CCMSLIB00006675444	12635	spectra_filtered.mgf	GNPS-NUTRI-METAB-FEM-POS.mgf	0.837131	361900.0	0	8.80056	6	0.00360107	409.183	1	temp/spectra_filtered.mgf12635	1	tryptophan	ESI	Orbitrap	Commercial	Ulaszewska	Marynka Ulaszewska	2M+H	409.187	204.09	1	27813-82-7	6305.0	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	N/A	1	Positive	GNPS-NUTRI-METAB-FEM-POS	409.187	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H12N2O2	QIVBCDIJIAJPQS-UHFFFAOYSA-N	QIVBCDIJIAJPQS	Organoheterocyclic compounds	Indoles and derivatives	Indolyl carboxylic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006675444
CCMSLIB00010064262	24740	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.836504	1320200.0	0	1.32574	21	0.0012207	920.77	1	temp/spectra_filtered.mgf24740	1	TG(16:0/18:2/22:6); [M+NH4]+ C59H102N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	920.771	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	920.771	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010064262
CCMSLIB00012334924	14872	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.836392	559300.0	0	1.51201	12	0.000518799	343.117	1	temp/spectra_filtered.mgf14872	1	Scutellarein tetramethyl ether	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	343.118	342.11	1	N/A	N/A	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3	URSUMOWUGDXZHU-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	343.118	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H18O6	URSUMOWUGDXZHU-UHFFFAOYSA-N	URSUMOWUGDXZHU	Phenylpropanoids and polyketides	Flavonoids	O-methylated flavonoids	Flavonoids	Flavones	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012334924
CCMSLIB00010092401	24796	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.834921	727200.0	0	3.88542	18	0.00360107	926.814	1	temp/spectra_filtered.mgf24796	1	TG(18:0/18:1/20:4); [M+NH4]+ C59H108N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	926.818	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	926.818	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092401
CCMSLIB00013064073	10454	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.834745	87600.0	0	0.520078	13	0.000183105	352.073	1	temp/spectra_filtered.mgf10454	1	lansoprazole	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	352.073	369.076	1	N/A	N/A	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)	MJIHNNLFOKEZEW-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	352.073	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	MJIHNNLFOKEZEW-UHFFFAOYSA-N	MJIHNNLFOKEZEW	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013064073
CCMSLIB00010057457	21986	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.83437	1893800.0	0	2.46594	16	0.00183105	742.537	1	temp/spectra_filtered.mgf21986	1	PE(18:1/18:2); [M+H]+ C41H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	742.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	742.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057457
CCMSLIB00012267534	15705	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.833925	2332000.0	0	0.279761	12	9.15527e-05	327.253	1	temp/spectra_filtered.mgf15705	1	bempedoic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	327.253	344.256	1	N/A	N/A	CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O	"""InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)"""	HYHMLYSLQUKXKP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	327.253	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H36O5	HYHMLYSLQUKXKP-UHFFFAOYSA-N	HYHMLYSLQUKXKP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Branched fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267534
CCMSLIB00010097723	20139	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.832309	5169700.0	0	2.86648	14	0.00219727	766.537	1	temp/spectra_filtered.mgf20139	1	PE(18:1/20:4); [M+H]+ C43H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	766.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	766.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097723
CCMSLIB00012273242	7404	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.832196	277600.0	0	2.4975	9	0.00100708	403.237	1	temp/spectra_filtered.mgf7404	1	SCHEMBL658597	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	403.236	380.246	1	N/A	N/A	COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1	"""InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3"""	BBLZNCBOMKSSDU-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	403.236	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H32N2O2	BBLZNCBOMKSSDU-UHFFFAOYSA-N	BBLZNCBOMKSSDU	Organoheterocyclic compounds	Diazinanes	Piperazines	Tryptophan alkaloids	Quinoline alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012273242
CCMSLIB00010059589	24749	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.832107	922400.0	0	1.22831	17	0.0010376	844.738	1	temp/spectra_filtered.mgf24749	1	TG(16:1/16:1/18:2); [M+NH4]+ C53H98N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	844.739	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	844.739	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010059589
CCMSLIB00005731224	9587	spectra_filtered.mgf	MASSBANK.mgf	0.83197	2676000.0	0	1.57675	18	0.000701904	445.161	1	temp/spectra_filtered.mgf9587	1	Massbank:EQ367803 Doxycycline|8-carbamoyl-10-(dimethylazaniumyl)-4,6a,7,11-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-5-olate	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	445.16	0.0	1	564-25-0	N/A	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)	N/A	3	Positive	MASSBANK	445.16	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C22H24N2O8	SGKRLCUYIXIAHR-UHFFFAOYSA-N	SGKRLCUYIXIAHR	N/A	N/A	N/A	Polycyclic aromatic polyketides	Tetracyclines	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005731224
CCMSLIB00010098707	15645	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.831889	1407000.0	0	0.425296	10	0.000213623	502.293	1	temp/spectra_filtered.mgf15645	1	PE(20:4/0:0); [M+H]+ C25H45N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	502.293	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	502.293	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010098707
CCMSLIB00012259844	19699	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.830972	156600.0	0	0.776083	5	0.000213623	275.258	1	temp/spectra_filtered.mgf19699	1	"""2-ETHYL-1,3-HEXANEDIOL"""	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M-H2O+H]+	275.258	146.131	1	N/A	N/A	CCCC(O)C(CC)CO	"""InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3"""	RWLALWYNXFYRGW-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	275.258	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H18O2	RWLALWYNXFYRGW-UHFFFAOYSA-N	RWLALWYNXFYRGW	Lipids and lipid-like molecules	Fatty Acyls	Fatty alcohols	Fatty acyls	Fatty alcohols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012259844
CCMSLIB00005724143	19709	spectra_filtered.mgf	GNPS-IOBA-NHC.mgf	0.830652	190100.0	0	1.21689	5	0.00109863	902.817	1	temp/spectra_filtered.mgf19709	1	TG(18:1_18:1_18:1) - 2.3-bis[octadec-9-enoyloxy]propyl octadec-11-enoate	LC-ESI	qTof	Lysate	N Auzeil	UMR CNRS 8038 Universite de Paris	M+NH4	902.818	884.783	1	N/A	N/A	[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,26-27,29-30,54H,4-18,20-21,23-25,28,31-53H2,1-3H3/b22-19-,29-26-,30-27-/t54-/m0/s1	N/A	3	Positive	GNPS-IOBA-NHC	902.818	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C57H104O6	JOURDTSYZKYHFB-VPQNIYBTSA-N	JOURDTSYZKYHFB	Lipids and lipid-like molecules	Glycerolipids	Triradylcglycerols	Glycerolipids	Triacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724143
CCMSLIB00010061697	21423	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.830646	619200.0	0	0.421206	17	0.000305176	724.528	1	temp/spectra_filtered.mgf21423	1	PE(P-16:0/20:4); [M+H]+ C41H75N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	724.528	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	724.528	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061697
CCMSLIB00010081747	22046	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.830483	380800.0	0	2.09576	13	0.00189209	902.816	1	temp/spectra_filtered.mgf22046	1	TG(18:1/18:1/18:1); [M+NH4]+ C57H108N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	902.818	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	902.818	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081747
CCMSLIB00005436264	22582	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.830398	1368300.0	0	1.02453	13	0.000549316	536.166	1	temp/spectra_filtered.mgf22582	1	Contaminants septum vial Thermo C4000-53 and C4000-54 serie	LC-ESI	Orbitrap	Crude	Dorrestein	lfnothias	M+H	536.165	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	536.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436264
CCMSLIB00012253418	7094	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.82879	101800.0	0	0.976495	8	0.000198364	203.139	1	temp/spectra_filtered.mgf7094	1	prima-1	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	203.139	185.105	1	N/A	N/A	O=C1C2CCN(CC2)C1(CO)CO	"""InChI=1S/C9H15NO3/c11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h7,11-12H,1-6H2"""	RFBVBRVVOPAAFS-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	203.139	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H15NO3	RFBVBRVVOPAAFS-UHFFFAOYSA-N	RFBVBRVVOPAAFS	Organoheterocyclic compounds	Quinuclidines	Quinuclidones			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012253418
CCMSLIB00005465032	15550	spectra_filtered.mgf	BILELIB19.mgf	0.826209	164100.0	0	2.22083	13	0.000793457	357.28	1	temp/spectra_filtered.mgf15550	1	"""(4R)-4-((3R,5R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"""	ESI	qTof	crude	Dorrestein	Emily Gentry	M-2H2O+H	357.279	392.293	1			C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@H](O)C[C@]4([H])[C@]3(C)CC[C@@H](O)C4	"""InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1"""	N/A	1	Positive	BILELIB19	357.279	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H40O4	RUDATBOHQWOJDD-IKAPKQLESA-N	RUDATBOHQWOJDD	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465032
CCMSLIB00012261589	19692	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.825941	162700.0	0	1.43738	11	0.000701904	488.322	1	temp/spectra_filtered.mgf19692	1	CHEMBL82231	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+H]+	488.323	523.337	1	N/A	N/A	CCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1	"""InChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)/t20-,21+/m1/s1"""	PWINFPFVCZSLBF-RTWAWAEBSA-N	1	Positive	PRIVATE-LIB	488.323	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H45N5O6	PWINFPFVCZSLBF-UHFFFAOYSA-N	PWINFPFVCZSLBF	Organic acids and derivatives	Peptidomimetics	Peptoid-peptide hybrids				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261589
CCMSLIB00005724056	15675	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.825807	338700.0	0	1.90699	6	0.000396729	208.039	1	temp/spectra_filtered.mgf15675	1	23	LC-ESI	Orbitrap	Crude	zhangyiyi	 	M+H	208.039	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	208.039	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724056
CCMSLIB00005467722	1633	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.824688	83200.0	0	1.8273	7	0.000701904	384.119	1	temp/spectra_filtered.mgf1633	1	Succinoadenosine	LC-ESI	qTof	Isolated	Claudia Maier	Armando Alcazar	M+H	384.12	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	384.12	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467722
CCMSLIB00010097861	16706	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.824472	1499900.0	0	1.49617	11	0.000793457	530.324	1	temp/spectra_filtered.mgf16706	1	PE(22:4/0:0); [M+H]+ C27H49N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	530.325	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	530.325	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097861
CCMSLIB00010084248	24449	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.82411	554000.0	0	3.60962	12	0.00286865	794.721	1	temp/spectra_filtered.mgf24449	1	TG(14:0/14:0/18:1); [M+NH4]+ C49H96N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	794.724	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	794.724	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084248
CCMSLIB00003137252	18269	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.823686	257800.0	0	14.3169	7	523.347	524.362	2	temp/spectra_filtered.mgf18269	1	Spectral Match to 1-Octadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	524.369	523.364	1	N/A	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	524.369	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	IHNKQIMGVNPMTC-RUZDIDTESA-N	IHNKQIMGVNPMTC	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137252
CCMSLIB00006581934	4034	spectra_filtered.mgf	GNPS-SCIEX-LIBRARY.mgf	0.823486	585400.0	0	0.736225	9	0.000213623	290.16	1	temp/spectra_filtered.mgf4034	1	O-3-methylglutarylcarnitine	LC-ESI	qTof	Commercial	Michael Witting	Michael Witting	[M+H]+	290.16	289.152	1	N/A	N/A	CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	"""InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)"""	HFCPFJNSBPQJDP-UHFFFAOYSA-N	1	Positive	GNPS-SCIEX-LIBRARY	290.16	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	HFCPFJNSBPQJDP-UHFFFAOYSA-N	HFCPFJNSBPQJDP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581934
CCMSLIB00006674573	6029	spectra_filtered.mgf	GNPS-NUTRI-METAB-FEM-POS.mgf	0.822822	892600.0	0	0.0	5	0.0	493.281	1	temp/spectra_filtered.mgf6029	1	hypaphorine	ESI	Orbitrap	Commercial	Ulaszewska	Marynka Ulaszewska	2M+H	493.281	246.137	1	487-58-1	442106.0	C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]	InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1	N/A	1	Positive	GNPS-NUTRI-METAB-FEM-POS	493.281	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	AOHCBEAZXHZMOR-UHFFFAOYSA-N	AOHCBEAZXHZMOR	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006674573
CCMSLIB00005724056	9986	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.822813	299500.0	0	1.90699	6	0.000396729	208.039	1	temp/spectra_filtered.mgf9986	1	23	LC-ESI	Orbitrap	Crude	zhangyiyi	 	M+H	208.039	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	208.039	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724056
CCMSLIB00003134635	9182	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.822744	202900.0	0	1.54514	9	374.254	375.261	2	temp/spectra_filtered.mgf9182	1	Spectral Match to Azithromycin from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by amelnik	M+2H	375.262	748.508	1	83905015	N/A	CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	375.262	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C38H72N2O12	MQTOSJVFKKJCRP-BICOPXKESA-N	MQTOSJVFKKJCRP	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Macrolides	Erythromycins	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134635
CCMSLIB00006678165	24584	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.822012	132800.0	0	3.33368	8	0.00292969	878.812	1	temp/spectra_filtered.mgf24584	1	TAG (16:0/18:0/18:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+NH4	878.815	878.816	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	878.815	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678165
CCMSLIB00003134937	10820	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.82182	102200.0	0	2.65898	5	0.000976562	367.269	1	temp/spectra_filtered.mgf10820	1	Spectral Match to Hexapropylene glycol from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	367.27	366.262	1	74388924	N/A	CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O	InChI=1S/C18H38O7/c1-13(20)8-21-15(3)10-23-17(5)12-25-18(6)11-24-16(4)9-22-14(2)7-19/h13-20H,7-12H2,1-6H3	N/A	3	Positive	GNPS-NIST14-MATCHES	367.27	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H38O7	UDOJNGPPRYJMKR-UHFFFAOYSA-N	UDOJNGPPRYJMKR	N/A	N/A	N/A	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134937
CCMSLIB00012249978	20668	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.821573	247700.0	0	8.70027	6	0.00592041	680.48	1	temp/spectra_filtered.mgf20668	1	Batebulast	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[2M+NH4]+	680.486	331.226	1	N/A	N/A	CC(C)(C)c1ccc(OC(=O)C2CCC(CN=C(N)N)CC2)cc1	"""InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22)"""	HXLJIJAWKVNQNT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	680.486	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H29N3O2	HXLJIJAWKVNQNT-UHFFFAOYSA-N	HXLJIJAWKVNQNT	N/A	N/A	N/A				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249978
CCMSLIB00012253772	6819	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.821411	188400.0	0	0.556015	6	0.000106812	192.102	1	temp/spectra_filtered.mgf6819	1	Idrocilamide	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	192.102	191.095	1	N/A	N/A	O=C(C=Cc1ccccc1)NCCO	"""InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)/b7-6+"""	OSCTXCOERRNGLW-VOTSOKGWSA-N	1	Positive	PRIVATE-LIB	192.102	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C11H13NO2	OSCTXCOERRNGLW-UHFFFAOYSA-N	OSCTXCOERRNGLW	Phenylpropanoids and polyketides	Cinnamic acids and derivatives	Cinnamic acid amides	Phenylpropanoids (C6-C3)	Cinnamic acid amides	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012253772
CCMSLIB00012271463	6978	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.820961	82600.0	0	0.409434	6	0.00012207	298.144	1	temp/spectra_filtered.mgf6978	1	PHENPROCOUMON	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	298.144	280.11	1	N/A	N/A	CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O	"""InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3"""	DQDAYGNAKTZFIW-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	298.144	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H16O3	DQDAYGNAKTZFIW-UHFFFAOYSA-N	DQDAYGNAKTZFIW	N/A	N/A	N/A	Coumarins	Simple coumarins	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012271463
CCMSLIB00003138710	18841	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.820373	184600.0	0	6.53555	6	0.0032959	504.306	1	temp/spectra_filtered.mgf18841	1	Spectral Match to 1-Octadecanoyl-sn-glycero-3-phosphoethanolamine from NIST14	ESI	qTof	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Michael Diamond;Richard Smith;Thomas Metz	Data deposited by alchemistmatt	M+Na	504.303	481.317	1	N/A	N/A	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O	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	N/A	3	Positive	GNPS-NIST14-MATCHES	504.303	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C23H48NO7P	BBYWOYAFBUOUFP-JOCHJYFZSA-N	BBYWOYAFBUOUFP	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Glycerophospholipids	Glycerophosphoethanolamines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138710
CCMSLIB00013046058	3564	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.819806	182400.0	0	6.38204	5	0.0020752	325.16	1	temp/spectra_filtered.mgf3564	1	Valacyclovir (hydrochloride)	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	325.162	324.155	1	N/A	N/A	CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O	InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1	HDOVUKNUBWVHOX-QMMMGPOBSA-N	1	Positive	MSNLIB-POSITIVE	325.162	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C13H20N6O4	HDOVUKNUBWVHOX-QMMMGPOBSA-N	HDOVUKNUBWVHOX	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Histidine alkaloids	Imidazole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013046058
CCMSLIB00004684237	19381	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.819577	182800.0	0	3.66477	7	0.00170898	466.33	1	temp/spectra_filtered.mgf19381	1	TOP19 Psoriasis feature - Unknown FeatureID=3668	LC-ESI	qTof	Lysate	Dorrestein	lfnothias	M+H	466.328	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	466.328	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684237
CCMSLIB00010104459	13566	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.819576	368000.0	0	12.542	7	0.00260925	208.039	1	temp/spectra_filtered.mgf13566	1	"""methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040"""	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+2Na]	208.042	0.0	1	N/A	N/A	COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2	"""InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+"""	N/A	3	Positive	BERKELEY-LAB	208.042	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C20H18O7	BYNBJNABVGIMKZ-UHFFFAOYSA-N	BYNBJNABVGIMKZ	N/A	N/A	N/A	Flavonoids	Aurones	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459
CCMSLIB00006678071	22316	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.819386	291900.0	0	1.95361	5	0.00140381	718.574	1	temp/spectra_filtered.mgf22316	1	PC-AEG (16:0/16:1)	LC-ESI	Orbitrap	Other	S Ding	Su Ding	M+H	718.573	718.573	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-LIBRARY	718.573	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678071
CCMSLIB00010068963	20550	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.818876	367000.0	0	1.93379	7	0.00158691	820.62	1	temp/spectra_filtered.mgf20550	1	PC(O-18:0/22:6); [M+H]+ C48H87N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	820.622	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	820.622	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068963
CCMSLIB00012350401	8456	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.818045	227600.0	0	1.60532	10	0.000518799	323.176	1	temp/spectra_filtered.mgf8456	1	Apovincaminic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	323.175	322.168	1	N/A	N/A	CC[C@@]12C=C(C(=O)O)n3c4c(CCN(CCC1)[C@H]42)c1ccccc13	InChI=1S/C20H22N2O2/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24)/t18-,20+/m1/s1	ZFCQLDAGNBFMJQ-QUCCMNQESA-N	1	Positive	MSNLIB-POSITIVE	323.175	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H22N2O2	ZFCQLDAGNBFMJQ-QUCCMNQESA-N	ZFCQLDAGNBFMJQ	N/A	N/A	N/A	Tryptophan alkaloids	Yohimbine-like alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012350401
CCMSLIB00003135595	23590	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.81757	623200.0	0	4.1363	14	0.00311279	752.558	1	temp/spectra_filtered.mgf23590	1	Spectral Match to 1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine from NIST14	ESI	qTof	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	Data deposited by alchemistmatt	M+H	752.555	751.552	1	144371697	N/A	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	752.555	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C43H78NO7P	URPXXNCTXCOATD-FXMFQVEGSA-N	URPXXNCTXCOATD	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Glycerophospholipids	Glycerophosphoethanolamines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135595
CCMSLIB00003136925	18602	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.817541	115300.0	0	1.71983	5	0.000915527	532.338	1	temp/spectra_filtered.mgf18602	1	Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+Na	532.337	509.348	1	50930239	N/A	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	532.337	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	SRRQPVVYXBTRQK-XMMPIXPASA-N	SRRQPVVYXBTRQK	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136925
CCMSLIB00012247546	13707	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.816821	7577000.0	0	7.44808	11	0.00259399	348.274	1	temp/spectra_filtered.mgf13707	1	oxyphenonium	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+NH4]+	348.277	348.253	1	N/A	N/A	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	"""InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1"""	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	348.277	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	GFRUPHOKLBPHTQ	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247546
CCMSLIB00010056995	21261	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.816575	334300.0	0	0.226733	6	0.00012207	538.387	1	temp/spectra_filtered.mgf21261	1	PC(19:0/0:0); [M+H]+ C27H57N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	538.387	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	538.387	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056995
CCMSLIB00003139072	24460	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.815758	222800.0	0	5.26051	6	0.000900269	171.138	1	temp/spectra_filtered.mgf24460	1	Spectral Match to 3-Hydroxycapric acid from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	171.137	188.141	1	5561875	N/A	CCCCCCCC(CC(=O)O)O	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)	N/A	3	Positive	GNPS-NIST14-MATCHES	171.137	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H20O3	FYSSBMZUBSBFJL-UHFFFAOYSA-N	FYSSBMZUBSBFJL	Organic acids and derivatives	Hydroxy acids and derivatives	Medium-chain hydroxy acids and derivatives	Fatty Acids and Conjugates	Hydroxy fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139072
CCMSLIB00003136815	24426	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.815144	67800.0	0	2.59085	5	0.000396729	153.127	1	temp/spectra_filtered.mgf24426	1	Spectral Match to (1S,4R)-p-Mentha-2,8-dien-1-ol from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	153.127	152.12	1	22972-51-6	N/A	CC(=C)[C@@H]1CC[C@](C=C1)(C)O	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	153.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136815
CCMSLIB00005724056	14412	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.814701	311900.0	0	1.90699	6	0.000396729	208.039	1	temp/spectra_filtered.mgf14412	1	23	LC-ESI	Orbitrap	Crude	zhangyiyi	 	M+H	208.039	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	208.039	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724056
CCMSLIB00005724056	12309	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.814675	294100.0	0	1.90699	6	0.000396729	208.039	1	temp/spectra_filtered.mgf12309	1	23	LC-ESI	Orbitrap	Crude	zhangyiyi	 	M+H	208.039	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	208.039	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724056
CCMSLIB00005435522	14682	spectra_filtered.mgf	BILELIB19.mgf	0.814177	332700.0	0	0.678443	12	0.000610352	899.635	1	temp/spectra_filtered.mgf14682	1	glycodeoxycholic acid	ESI	Orbitrap	commercial	Dorrestein	A. Jarmusch	2M+H	899.636	449.314	1	360-65-6	N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17-,18+,19-,20+,21+,22+,25?,26?/m1/s1	N/A	1	Positive	BILELIB19	899.636	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO5	WVULKSPCQVQLCU-ZMBDPXIHSA-N	WVULKSPCQVQLCU	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435522
CCMSLIB00003139765	20434	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.814107	64600.0	0	2.15106	7	0.000701904	326.305	1	temp/spectra_filtered.mgf20434	1	Spectral Match to N-Oleoylethanolamine from NIST14	ESI	qTof	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	326.306	325.298	1	111580	N/A	CCCCCCCC/C=C\CCCCCCCC(=O)NCCO	InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-	N/A	3	Positive	GNPS-NIST14-MATCHES	326.306	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C20H39NO2	BOWVQLFMWHZBEF-KTKRTIGZSA-N	BOWVQLFMWHZBEF	Organic nitrogen compounds	Organonitrogen compounds	Amines	Fatty amides	N-acyl ethanolamines (endocannabinoids)	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139765
CCMSLIB00012430385	8552	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.813859	405900.0	0	0.444815	15	0.000213623	480.251	1	temp/spectra_filtered.mgf8552	1	N-Desmethyl Imatinib	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	480.251	479.243	1	N/A	N/A	Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1	InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)	BQQYXPHRXIZMDM-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	480.251	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C28H29N7O	BQQYXPHRXIZMDM-UHFFFAOYSA-N	BQQYXPHRXIZMDM	N/A	N/A	N/A	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012430385
CCMSLIB00010095783	24711	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.81366	1125700.0	0	1.93828	14	0.00158691	818.722	1	temp/spectra_filtered.mgf24711	1	TG(16:1/16:1/16:1); [M+NH4]+ C51H96N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	818.724	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	818.724	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095783
CCMSLIB00012265713	12432	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.811972	49800.0	0	4.77071	7	0.00170898	358.222	1	temp/spectra_filtered.mgf12432	1	pentamidine	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	358.224	340.19	1	N/A	N/A	N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1	"""InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)"""	XDRYMKDFEDOLFX-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	358.224	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C19H24N4O2	XDRYMKDFEDOLFX-UHFFFAOYSA-N	XDRYMKDFEDOLFX	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012265713
CCMSLIB00010099839	16821	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.811785	1182500.0	0	0.115972	15	6.10352e-05	526.293	1	temp/spectra_filtered.mgf16821	1	PE(22:6/0:0); [M+H]+ C27H45N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	526.293	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	526.293	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010099839
CCMSLIB00010114941	7768	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.811529	136800.0	0	0.652868	13	0.000213623	327.207	1	temp/spectra_filtered.mgf7768	1	Hydroquinidine CollisionEnergy:205060	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	327.207	0.0	1	N/A	N/A	CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12	"""InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3"""	N/A	3	Positive	BERKELEY-LAB	327.207	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C20H26N2O2	LJOQGZACKSYWCH-UHFFFAOYSA-N	LJOQGZACKSYWCH	N/A	N/A	N/A	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114941
CCMSLIB00000841624	7994	spectra_filtered.mgf	MASSBANKEU.mgf	0.810891	59200.0	0	1.35418	5	0.000289917	214.09	1	temp/spectra_filtered.mgf7994	1	MassbankEU:SM823401 N-Butylbenzenesulfonamide	ESI	LC-ESI-QFT	Isolated	Massbank EU	Massbank	[M+H]+	214.09	0.0	1	3622-84-2	N/A	CCCCNS(=O)(=O)C1=CC=CC=C1	1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3	N/A	3	Positive	MASSBANKEU	214.09	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H15NO2S	IPRJXAGUEGOFGG-UHFFFAOYSA-N	IPRJXAGUEGOFGG	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides	Ornithine alkaloids	Polyamines	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841624
CCMSLIB00010080444	24746	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.810681	1315400.0	0	1.2617	20	0.00109863	870.754	1	temp/spectra_filtered.mgf24746	1	TG(16:0/16:1/20:4); [M+NH4]+ C55H100N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	870.755	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	870.755	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080444
CCMSLIB00005885056	10026	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.809157	426700.0	0	0.0	8	0.0	246.17	1	temp/spectra_filtered.mgf10026	1	Isovalerylcarnitine - 30.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	246.17	0.0	1	31023-24-2	N/A	CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3	N/A	1	Positive	GNPS-LIBRARY	246.17	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IGQBPDJNUXPEMT-UHFFFAOYSA-N	IGQBPDJNUXPEMT	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885056
CCMSLIB00012272517	21500	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.808448	69900.0	0	0.635305	5	0.000213623	336.253	1	temp/spectra_filtered.mgf21500	1	alprostadil	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+NH4]+	336.253	354.241	1	N/A	N/A	CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O	"""InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1"""	GMVPRGQOIOIIMI-DWKJAMRDSA-N	1	Positive	PRIVATE-LIB	336.253	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H34O5	GMVPRGQOIOIIMI-UHFFFAOYSA-N	GMVPRGQOIOIIMI	Lipids and lipid-like molecules	Fatty Acyls	Eicosanoids	Eicosanoids	Isoprostanes|Prostaglandins	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272517
CCMSLIB00010057807	24815	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.807576	653400.0	0	3.1521	16	0.00299072	948.799	1	temp/spectra_filtered.mgf24815	1	TG(18:1/18:1/22:6); [M+NH4]+ C61H106N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	948.802	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	948.802	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057807
CCMSLIB00012248479	21013	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.807136	93600.0	0	1.28963	6	0.000518799	402.285	1	temp/spectra_filtered.mgf21013	1	Arrhythmias-Targeting Compound 1	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	402.286	384.253	1	N/A	N/A	CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2	"""InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3"""	KZOCHEDMAHPYCK-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	402.286	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	KZOCHEDMAHPYCK-UHFFFAOYSA-N	KZOCHEDMAHPYCK	Benzenoids	Benzene and substituted derivatives	Benzonitriles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248479
CCMSLIB00012278947	10050	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.807024	130900.0	0	0.0	11	0.0	366.072	1	temp/spectra_filtered.mgf10050	1	pantoprazole	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	366.072	383.075	1	N/A	N/A	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)	IQPSEEYGBUAQFF-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	366.072	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012278947
CCMSLIB00013071091	6716	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.805964	94100.0	0	2.6076	5	0.000396729	152.143	1	temp/spectra_filtered.mgf6716	1	amantadine	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	152.143	151.136	1	N/A	N/A	NC12CC3CC(CC(C3)C1)C2	InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2	DKNWSYNQZKUICI-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	152.143	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H17N	DKNWSYNQZKUICI-UHFFFAOYSA-N	DKNWSYNQZKUICI	Organic nitrogen compounds	Organonitrogen compounds	Amines				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013071091
CCMSLIB00012341029	15694	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.80516	579100.0	0	0.523187	19	0.000213623	408.311	1	temp/spectra_filtered.mgf15694	1	12-Ketolithocholic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+NH4]+	408.311	390.277	1	N/A	N/A	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1	CVNYHSDFZXHMMJ-VPUMZWJWSA-N	1	Positive	MSNLIB-POSITIVE	408.311	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H38O4	CVNYHSDFZXHMMJ-VPUMZWJWSA-N	CVNYHSDFZXHMMJ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341029
CCMSLIB00010057457	19102	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.805084	868000.0	0	2.30154	14	0.00170898	742.537	1	temp/spectra_filtered.mgf19102	1	PE(18:1/18:2); [M+H]+ C41H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	742.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	742.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057457
CCMSLIB00012270392	11447	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.804173	182700.0	0	2.33885	10	0.000671387	287.059	1	temp/spectra_filtered.mgf11447	1	Demoxepam	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	287.058	286.051	1	N/A	N/A	O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1	"""InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2"""	PSADRZMLSXCSAS-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	287.058	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H11ClN2O2	PSADRZMLSXCSAS-UHFFFAOYSA-N	PSADRZMLSXCSAS	Organoheterocyclic compounds	Benzodiazepines	1,4-benzodiazepines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012270392
CCMSLIB00010089351	21878	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.803795	5438700.0	0	4.01476	13	0.00317383	790.536	1	temp/spectra_filtered.mgf21878	1	PE(18:1/22:6); [M+H]+ C45H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	790.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	790.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089351
CCMSLIB00000005549	12537	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART1.mgf	0.803336	394700.0	0	0.676333	5	0.000305176	451.221	1	temp/spectra_filtered.mgf12537	1	Irbesartan	LC-ESI	qTof	Isolated	Sirenas	Ed Esquenazi 	M+H	451.221	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-SELLECKCHEM-FDA-PART1	451.221	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000005549
CCMSLIB00005436263	24826	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.80303	2400200.0	0	0.80022	16	0.000488281	610.185	1	temp/spectra_filtered.mgf24826	1	Contaminants septum vial Thermo C4000-53 and C4000-54 serie	LC-ESI	Orbitrap	Lysate	Dorrestein	lfnothias	M+H	610.184	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	610.184	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436263
CCMSLIB00012332301	6557	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.802845	67700.0	0	90.8344	5	0.0178986	197.064	1	temp/spectra_filtered.mgf6557	1	Vanillylmandelic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	197.046	198.053	1	N/A	N/A	COc1c(O)ccc(C(O)C(=O)O)c1	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	1	Negative	MSNLIB-NEGATIVE	197.046	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H10O5	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	CGQCWMIAEPEHNQ	Benzenoids	Phenols	Methoxyphenols	Phenylpropanoids (C6-C3)	Cinnamic acids and derivatives	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012332301
CCMSLIB00010110617	7518	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.802076	63300.0	0	0.0	6	0.0	232.118	1	temp/spectra_filtered.mgf7518	1	2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	232.118	0.0	1	N/A	N/A	CCC(C)C(N=C(O)CCC(=O)O)C(=O)O	"""InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)"""	N/A	3	Positive	BERKELEY-LAB	232.118	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H17NO5	LLXWDSPVRCKBPZ-UHFFFAOYSA-N	LLXWDSPVRCKBPZ	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Fatty Acids and Conjugates	Dicarboxylic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110617
CCMSLIB00003136528	24993	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.801034	44900.0	0	1.02018	10	0.000274658	269.226	1	temp/spectra_filtered.mgf24993	1	Spectral Match to Retinol from NIST14	ESI	Q-TOF	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	269.226	0.0	1	68268	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	269.226	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528
CCMSLIB00005436263	22851	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.800842	436300.0	0	0.80022	17	0.000488281	610.185	1	temp/spectra_filtered.mgf22851	1	Contaminants septum vial Thermo C4000-53 and C4000-54 serie	LC-ESI	Orbitrap	Lysate	Dorrestein	lfnothias	M+H	610.184	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	610.184	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436263
CCMSLIB00003135536	10317	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.80031	102300.0	0	0.371466	10	0.000244141	657.235	1	temp/spectra_filtered.mgf10317	1	Spectral Match to Glycan 3'-Sialyl-N-acetyllactosamine from NIST14	ESI	HCD	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz	Data deposited by alchemistmatt	M+H-H2O	657.235	0.0	1	81693223	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	657.235	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135536
CCMSLIB00003135726	19147	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.800098	45100.0	0	0.477669	9	0.000183105	383.331	1	temp/spectra_filtered.mgf19147	1	Spectral Match to Cholesta-4,6-dien-3-one from NIST14	ESI	HCD	Isolated	Data from P. Dorrestein R. Knight	Data deposited by aaksenov	M+H	383.331	0.0	1	566938	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	383.331	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135726
CCMSLIB00005738446	9433	spectra_filtered.mgf	MASSBANK.mgf	0.799576	76400.0	0	5.54003	5	0.00228882	413.144	1	temp/spectra_filtered.mgf9433	1	Massbank:RP030803 N6-Threonylcarbamoyladenosine|t(6)a|(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	413.142	0.0	1	28874-45-5	N/A	C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1	N/A	3	Positive	MASSBANK	413.142	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H20N6O8	UNUYMBPXEFMLNW-DWVDDHQFSA-N	UNUYMBPXEFMLNW	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738446
CCMSLIB00012264442	17463	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.799471	73100.0	0	0.435668	5	0.00012207	280.191	1	temp/spectra_filtered.mgf17463	1	Axomadol	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	280.191	279.183	1	N/A	N/A	COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1	"""InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3/t13-,14-,16+/m0/s1"""	LQJLLAOISDVBJM-OFQRWUPVSA-N	1	Positive	PRIVATE-LIB	280.191	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H25NO3	LQJLLAOISDVBJM-UHFFFAOYSA-N	LQJLLAOISDVBJM	Benzenoids	Phenol ethers	Anisoles			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012264442
CCMSLIB00003136815	9317	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.799184	50700.0	0	3.28838	5	0.00050354	153.128	1	temp/spectra_filtered.mgf9317	1	Spectral Match to (1S,4R)-p-Mentha-2,8-dien-1-ol from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	153.127	152.12	1	22972-51-6	N/A	CC(=C)[C@@H]1CC[C@](C=C1)(C)O	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	153.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136815
CCMSLIB00010084111	19763	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.797512	308300.0	0	0.0815402	9	6.10352e-05	748.528	1	temp/spectra_filtered.mgf19763	1	PE(P-16:0/22:6); [M+H]+ C43H75N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	748.528	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	748.528	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084111
CCMSLIB00003134928	9066	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.796434	111700.0	0	72.8508	7	0.0185089	254.085	1	temp/spectra_filtered.mgf9066	1	Spectral Match to Sulfamethoxazole from NIST14	ESI	Q-TOF	Isolated	Data from Rohwer/Dorrestein	Data deposited by quinnr	M+H	254.066	0.0	1	723466	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	254.066	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134928
CCMSLIB00005766775	7372	spectra_filtered.mgf	MASSBANK.mgf	0.795253	53900.0	0	2.05447	10	0.00050354	245.096	1	temp/spectra_filtered.mgf7372	1	Massbank:LU132804 Biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	245.095	0.0	1	58-85-5	N/A	OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1	N/A	3	Positive	MASSBANK	245.095	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16N2O3S	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	YBJHBAHKTGYVGT	N/A	N/A	N/A	Histidine alkaloids	Imidazole alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766775
CCMSLIB00005738698	6659	spectra_filtered.mgf	MASSBANK.mgf	0.794929	128500.0	0	0.960272	5	0.000396729	413.142	1	temp/spectra_filtered.mgf6659	1	Massbank:RP030802 N6-Threonylcarbamoyladenosine|t(6)a|(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	413.142	0.0	1	28874-45-5	N/A	C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O	1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1	N/A	3	Positive	MASSBANK	413.142	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C15H20N6O8	UNUYMBPXEFMLNW-DWVDDHQFSA-N	UNUYMBPXEFMLNW	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738698
CCMSLIB00010056459	23475	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.794739	165400.0	0	1.10426	7	0.000793457	718.538	1	temp/spectra_filtered.mgf23475	1	PE(16:0/18:1); [M+H]+ C39H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	718.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	718.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056459
CCMSLIB00005435515	12732	spectra_filtered.mgf	BILELIB19.mgf	0.793799	1083900.0	0	0.638302	19	0.000274658	430.295	1	temp/spectra_filtered.mgf12732	1	glycocholic acid	ESI	Orbitrap	commercial	Dorrestein	A. Jarmusch	M-2(H2O)+H	430.295	465.309	1	475-31-0	N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C	1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,16+,17+,18-,19-,20+,21-,24-,25?,26?/m0/s1	N/A	1	Positive	BILELIB19	430.295	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO6	RFDAIACWWDREDC-FRVQLJSFSA-N	RFDAIACWWDREDC	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435515
CCMSLIB00012278947	11701	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.792453	88000.0	0	1.6673	10	0.000610352	366.073	1	temp/spectra_filtered.mgf11701	1	pantoprazole	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	366.072	383.075	1	N/A	N/A	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)	IQPSEEYGBUAQFF-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	366.072	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IQPSEEYGBUAQFF-UHFFFAOYSA-N	IQPSEEYGBUAQFF	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012278947
CCMSLIB00000210721	5019	spectra_filtered.mgf	MASSBANK.mgf	0.791125	1794200.0	0	1.83705	5	0.000305176	166.123	1	temp/spectra_filtered.mgf5019	1	Massbank:EA275807 Ephedrine|(1R,2S)-2-(methylamino)-1-phenyl-1-propanol	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	166.123	0.0	1	299-42-3	N/A	c1([C@H]([C@@H](NC)C)O)ccccc1	1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1	N/A	3	Positive	MASSBANK	166.123	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H15NO	KWGRBVOPPLSCSI-WPRPVWTQSA-N	KWGRBVOPPLSCSI	Benzenoids	Benzene and substituted derivatives	Phenylpropanes	Pseudoalkaloids	Phenylalanine-derived alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210721
CCMSLIB00003136815	8038	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.790294	718000.0	0	3.28838	5	0.00050354	153.128	1	temp/spectra_filtered.mgf8038	1	Spectral Match to (1S,4R)-p-Mentha-2,8-dien-1-ol from METLIN	LC-ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	153.127	152.12	1	22972-51-6	N/A	CC(=C)[C@@H]1CC[C@](C=C1)(C)O	InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	153.127	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H16O	MKPMHJQMNACGDI-VHSXEESVSA-N	MKPMHJQMNACGDI	Lipids and lipid-like molecules	Prenol lipids	Monoterpenoids	Monoterpenoids	Menthane monoterpenoids|Monocyclic monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136815
CCMSLIB00010068984	23741	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.790278	306600.0	0	2.46835	9	0.00189209	766.537	1	temp/spectra_filtered.mgf23741	1	PE(18:0/20:4); [M-H]- C43H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	766.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	766.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068984
CCMSLIB00003139191	3408	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.789624	97000.0	0	1.25586	5	0.000793457	631.804	1	temp/spectra_filtered.mgf3408	1	Spectral Match to Diatrizoic acid from NIST14	ESI	qTof	Isolated	Data from Joshua Wollam	Data deposited by fevargas	M+NH4	631.803	613.77	1	117964	N/A	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I	InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)	N/A	3	Positive	GNPS-NIST14-MATCHES	631.803	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C11H9I3N2O4	YVPYQUNUQOZFHG-UHFFFAOYSA-N	YVPYQUNUQOZFHG	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139191
CCMSLIB00005435537	11494	spectra_filtered.mgf	BILELIB19.mgf	0.789256	577400.0	0	1.03125	13	0.000427246	414.3	1	temp/spectra_filtered.mgf11494	1	glycoursodeoxycholic acid	ESI	Orbitrap	commercial	Dorrestein	A. Jarmusch	M-2H2O+H	414.3	449.314	1	64480-66-6	N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1	N/A	1	Positive	BILELIB19	414.3	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO5	GHCZAUBVMUEKKP-XROMFQGDSA-N	GHCZAUBVMUEKKP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537
CCMSLIB00010012992	22183	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.789081	40300.0	0	0.376553	5	9.15527e-05	243.134	1	temp/spectra_filtered.mgf22183	1	Putative Lys-C6:1	LC-ESI	qTof	Lysate	Dorrestein	Pieter Dorrestein	M+H	243.134	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	243.134	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012992
CCMSLIB00005435537	14507	spectra_filtered.mgf	BILELIB19.mgf	0.788383	3134000.0	0	0.515624	12	0.000213623	414.3	1	temp/spectra_filtered.mgf14507	1	glycoursodeoxycholic acid	ESI	Orbitrap	commercial	Dorrestein	A. Jarmusch	M-2H2O+H	414.3	449.314	1	64480-66-6	N/A	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21-,24-,25?,26?/m0/s1	N/A	1	Positive	BILELIB19	414.3	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO5	GHCZAUBVMUEKKP-XROMFQGDSA-N	GHCZAUBVMUEKKP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435537
CCMSLIB00003135141	16772	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.787489	95300.0	0	5.14369	6	0.00259399	504.309	1	temp/spectra_filtered.mgf16772	1	Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+Na	504.306	481.317	1	108273898	N/A	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	504.306	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	RJZVWDTYEWCUAR-JOCHJYFZSA-N	RJZVWDTYEWCUAR	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135141
CCMSLIB00005465538	13177	spectra_filtered.mgf	BILELIB19.mgf	0.786899	769900.0	0	2.72087	14	0.00131226	482.294	1	temp/spectra_filtered.mgf13177	1	"""2-((4R)-4-((3R,5R,6S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid"""	ESI	qTof	crude	Dorrestein	Emily Gentry	M-H2O+H	482.293	499.297	1			[H][C@@]12C[C@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=O)C	"""InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1"""	N/A	1	Positive	BILELIB19	482.293	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H45NO6S	HMXPOCDLAFAFNT-BHYUGXBJSA-N	HMXPOCDLAFAFNT	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465538
CCMSLIB00012728832	10315	spectra_filtered.mgf	ECRFS_DB.mgf	0.786763	98400.0	0	1.42834	12	0.000518799	363.216	1	temp/spectra_filtered.mgf10315	1	20alpha-Dihydroprednisolone	ESI	Orbitrap	Commercial	Federico Padilla	"""Sjors Rasker, Wout Bergkamp"""	M+H	363.217	362.209	1	2299-46-9	N/A	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2([C@@H](CO)O)O)CCC4=CC(=O)C=C[C@]34C)O	LCOVYWIXMAJCDS-LCGKLAOVSA-N	N/A	1	Positive	ECRFS_DB	363.217	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H30O5	LCOVYWIXMAJCDS-LCGKLAOVSA-N	LCOVYWIXMAJCDS	Lipids and lipid-like molecules	Steroids and steroid derivatives	Hydroxysteroids	Steroids	Pregnane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012728832
CCMSLIB00010084090	21844	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.786692	347600.0	0	1.02219	10	0.000732422	716.522	1	temp/spectra_filtered.mgf21844	1	PE(16:1/18:1); [M+H]+ C39H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	716.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	716.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084090
CCMSLIB00010065963	23522	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.785509	190300.0	0	0.609892	9	0.000427246	700.528	1	temp/spectra_filtered.mgf23522	1	PE(P-16:0/18:2); [M+H]+ C39H75N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	700.528	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	700.528	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065963
CCMSLIB00003139270	5415	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.78512	52200.0	0	2.10064	7	0.000701904	334.14	1	temp/spectra_filtered.mgf5415	1	Spectral Match to Trp-Glu from NIST14	ESI	qTof	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	334.139	333.133	1	N/A	N/A	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	InChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	334.139	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H19N3O5	PWIQCLSQVQBOQV-AAEUAGOBSA-N	PWIQCLSQVQBOQV	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139270
CCMSLIB00010097709	21398	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.784794	167000.0	0	1.03785	8	0.000793457	764.522	1	temp/spectra_filtered.mgf21398	1	PE(16:0/22:6); [M+H]+ C43H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	764.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	764.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097709
CCMSLIB00006118297	11811	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.784326	363800.0	0	1.73136	6	0.000396729	229.143	1	temp/spectra_filtered.mgf11811	1	Traumatic Acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	229.143	0.0	1		N/A	C(CCCCC(=O)O)CCC/C=C/C(=O)O	InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	229.143	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H20O4	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	MAZWDMBCPDUFDJ	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Dicarboxylic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118297
CCMSLIB00005464547	12942	spectra_filtered.mgf	GNPS-MSMLS.mgf	0.784176	367700.0	0	0.515624	15	0.000213623	414.3	1	temp/spectra_filtered.mgf12942	1	GLYCOCHENODEOXYCHOLATE	ESI	Orbitrap	Commercial	Dorrestein	Kelly Weldon	M-2H2O+H	414.3	449.314	1	16564-43-5	N/A	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	"""InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)"""	N/A	1	Positive	GNPS-MSMLS	414.3	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO5	GHCZAUBVMUEKKP-UHFFFAOYSA-N	GHCZAUBVMUEKKP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464547
CCMSLIB00005436312	17624	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.784108	432300.0	0	0.168244	7	0.00012207	725.557	1	temp/spectra_filtered.mgf17624	1	{[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	LC-ESI	qTof	Commercial	O Laprevote	C-TAC	M+Na	725.557	703.575	1	6254-89-3	 	 	 	 	3	Positive	GNPS-LIBRARY	725.557	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436312
CCMSLIB00005738623	19178	spectra_filtered.mgf	MASSBANK.mgf	0.783666	73200.0	0	0.327873	8	9.15527e-05	279.232	1	temp/spectra_filtered.mgf19178	1	Massbank:RP030402 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	279.232	0.0	1	463-40-1	N/A	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-	N/A	3	Positive	MASSBANK	279.232	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H30O2	DTOSIQBPPRVQHS-PDBXOOCHSA-N	DTOSIQBPPRVQHS	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623
CCMSLIB00003139413	17851	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.783031	196900.0	0	0.75678	10	0.000213623	282.279	1	temp/spectra_filtered.mgf17851	1	Spectral Match to 9-Octadecenamide, (Z)- from NIST14	ESI	QqQ	Isolated	Data from Pieter C Dorrestein	Data deposited by negarg	M+H	282.279	0.0	1	301020	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	282.279	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413
CCMSLIB00005885056	6260	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.781965	1083300.0	0	0.0	8	0.0	246.17	1	temp/spectra_filtered.mgf6260	1	Isovalerylcarnitine - 30.00 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	246.17	0.0	1	31023-24-2	N/A	CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3	N/A	1	Positive	GNPS-LIBRARY	246.17	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	IGQBPDJNUXPEMT-UHFFFAOYSA-N	IGQBPDJNUXPEMT	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885056
CCMSLIB00003138708	8378	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.780965	69300.0	0	1.94905	5	0.000610352	313.155	1	temp/spectra_filtered.mgf8378	1	Spectral Match to Phe-Phe from NIST14	ESI	Ion Trap	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+H	313.154	312.147	1	2577404	N/A	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)N	InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)	N/A	3	Positive	GNPS-NIST14-MATCHES	313.154	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H20N2O3	GKZIWHRNKRBEOH-UHFFFAOYSA-N	GKZIWHRNKRBEOH	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138708
CCMSLIB00010067910	23514	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.780734	326900.0	0	2.28313	10	0.00170898	748.526	1	temp/spectra_filtered.mgf23514	1	PE(P-16:0/22:6); [M+H]+ C43H75N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	748.528	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	748.528	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067910
CCMSLIB00005724056	4611	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.780636	57700.0	0	55.3027	5	0.0115051	208.027	1	temp/spectra_filtered.mgf4611	1	23	LC-ESI	Orbitrap	Crude	zhangyiyi	 	M+H	208.039	0.0	0	 	 	 	 	 	3	Positive	GNPS-LIBRARY	208.039	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724056
CCMSLIB00010056439	17998	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.780586	511700.0	0	2.54814	12	0.00189209	742.537	1	temp/spectra_filtered.mgf17998	1	PE(18:1/18:2); [M+H]+ C41H77N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	742.539	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	742.539	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056439
CCMSLIB00004721378	3312	spectra_filtered.mgf	MONA.mgf	0.780297	1099000.0	0	1.12006	5	0.000198364	177.102	1	temp/spectra_filtered.mgf3312	1	COTININE	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF027797	[M+H]+	177.102	0.0	1	N/A	N/A	CN1C(=O)CC[C@H]1c1cccnc1	InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1	N/A	3	positive	MONA	177.102	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H12N2O	UIKROCXWUNQSPJ-VIFPVBQESA-N	UIKROCXWUNQSPJ	Organoheterocyclic compounds	Pyridines and derivatives	Pyrrolidinylpyridines	Nicotinic acid alkaloids|Ornithine alkaloids	Pyridine alkaloids|Pyrrolidine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721378
CCMSLIB00000566428	6740	spectra_filtered.mgf	MONA.mgf	0.779176	280400.0	0	1.93153	14	0.00088501	458.191	1	temp/spectra_filtered.mgf6740	1	MoNA:726437 Minocin	LC-ESI	qTof	Isolated	MoNA	MoNA	M+H	458.192	457.185	1	N/A	N/A	CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1	N/A	3	Positive	MONA	458.192	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C23H27N3O7	FFTVPQUHLQBXQZ-KVUCHLLUSA-N	FFTVPQUHLQBXQZ	N/A	N/A	N/A	Polycyclic aromatic polyketides	Tetracyclines	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000566428
CCMSLIB00010056463	19016	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.77907	1241400.0	0	4.15858	10	0.0032959	792.551	1	temp/spectra_filtered.mgf19016	1	PE(18:0/22:6); [M+H]+ C45H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	792.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	792.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056463
CCMSLIB00003137817	1112	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.778543	34900.0	0	3.12311	6	0.000793457	254.059	1	temp/spectra_filtered.mgf1112	1	Spectral Match to Sulfamethoxazole from NIST14	ESI	qTof	Isolated	Data from Pieter C. Dorrestein	Data deposited by negarg	M+H	254.06	253.052	1	723466	N/A	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	InChI=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)	N/A	3	Positive	GNPS-NIST14-MATCHES	254.06	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H11N3O3S	JLKIGFTWXXRPMT-UHFFFAOYSA-N	JLKIGFTWXXRPMT	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137817
CCMSLIB00006679887	16488	spectra_filtered.mgf	MONA.mgf	0.778412	37300.0	0	0.754151	9	0.000213623	283.263	1	temp/spectra_filtered.mgf16488	1	PETROSELINIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037330	M+H	283.263	0.0	1	N/A	N/A	CCCCCCCCCCC/C=C\CCCCC(=O)O	"""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-"""	N/A	3	positive	MONA	283.263	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H34O2	CNVZJPUDSLNTQU-SEYXRHQNSA-N	CNVZJPUDSLNTQU	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887
CCMSLIB00000078132	8891	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART2.mgf	0.778261	7256000.0	0	0.0	5	0.0	368.104	1	temp/spectra_filtered.mgf8891	1	Omeprazole (Prilosec)	LC-ESI	qTof	Commercial	Dorrestein	Garg_Neha	[M+Na]	368.104	345.115	1	73590-58-6	N/A	C1=C(C=C2C(=C1)NC(=N2)S(=O)CC3=C(C(=C(C=N3)C)OC)C)OC	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)	N/A	1	Positive	GNPS-SELLECKCHEM-FDA-PART2	368.104	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C17H19N3O3S	SUBDBMMJDZJVOS-UHFFFAOYSA-N	SUBDBMMJDZJVOS	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078132
CCMSLIB00005723997	15273	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.77781	366500.0	0	22.9489	6	0.0119629	521.273	1	temp/spectra_filtered.mgf15273	1	stanozolol-3-OH-O-glucuronide	LC-ESI	qTof	Commercial	Mehdi Beniddir	Anis Elloumi	M+H	521.285	520.279	1	 	 	C[C@](O)(CC1)[C@@]2(C)[C@@H]1[C@H](CC[C@@H]3[C@]4(C)CC5=C(OC6C(O)C(O)C(O)C(C(O)=O)O6)NN=C5C3)[C@@H]4CC2	InChI=1S/C27H40N2O8/c1-25-11-14-17(28-29-22(14)37-24-20(32)18(30)19(31)21(36-24)23(33)34)10-12(25)4-5-13-15(25)6-8-26(2)16(13)7-9-27(26,3)35/h12-13,15-16,18-21,24,30-32,35H,4-11H2,1-3H3,(H,28,29)(H,33,34)/t12-,13+,15-,16-,18?,19?,20?,21?,24?,25-,26+,27-/m0/s1	 	3	Positive	GNPS-LIBRARY	521.285	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C27H40N2O8	MKNGATFAUPNAHP-XNBSTXEQSA-N	MKNGATFAUPNAHP	Lipids and lipid-like molecules	Steroids and steroid derivatives	Steroidal glycosides	Steroids	Androstane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723997
CCMSLIB00005725033	14448	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.777646	176800.0	0	3.45461	7	0.000701904	203.18	1	temp/spectra_filtered.mgf14448	1	1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol	ESI	Orbitrap	Isolated	Wolfender	Luis Quiros-Guerrero	M-H2O+H	203.179	220.183	1	N/A	N/A	CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O	InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3	N/A	1	Positive	GNPS-LIBRARY	203.179	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H24O	BUPJOLXWQXEJSQ-UHFFFAOYSA-N	BUPJOLXWQXEJSQ	Lipids and lipid-like molecules	Prenol lipids	Sesquiterpenoids	Sesquiterpenoids	Guaiane sesquiterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005725033
CCMSLIB00010093623	23946	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.776464	217100.0	0	1.30683	5	0.000915527	700.572	1	temp/spectra_filtered.mgf23946	1	GalCer(d18:1/16:0); [M+H]+ C40H78N1O8	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	700.573	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	700.573	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010093623
CCMSLIB00000566861	5273	spectra_filtered.mgf	MONA.mgf	0.776215	37780000.0	0	1.23875	7	0.000198364	160.133	1	temp/spectra_filtered.mgf5273	1	MoNA:681420 Lyrica (TN)	LC-ESI	qTof	Isolated	MoNA	MoNA	M+H	160.133	159.126	1	N/A	N/A	CC(C)C[C@@H](CC(=O)O)CN	InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1	N/A	3	Positive	MONA	160.133	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C8H17NO2	AYXYPKUFHZROOJ-ZETCQYMHSA-N	AYXYPKUFHZROOJ	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Fatty Acids and Conjugates|Small peptides	Branched fatty acids|Dipeptides	Amino acids and Peptides|Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000566861
CCMSLIB00012260269	6123	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.776115	428800.0	0	63.7391	5	0.0172119	270.054	1	temp/spectra_filtered.mgf6123	1	Sulfamethylthiazole	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	270.037	269.029	1	N/A	N/A	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	"""InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)"""	KJVQYDYPDFFJMP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	270.037	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H11N3O2S2	KJVQYDYPDFFJMP-UHFFFAOYSA-N	KJVQYDYPDFFJMP	Benzenoids	Benzene and substituted derivatives	Benzenesulfonamides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012260269
CCMSLIB00006581896	17450	spectra_filtered.mgf	GNPS-SCIEX-LIBRARY.mgf	0.775929	884900.0	0	0.0	15	0.0	431.316	1	temp/spectra_filtered.mgf17450	1	7alpha-hydroxy-3-oxo-4-cholestenoic acid	LC-ESI	qTof	Commercial	Michael Witting	Michael Witting	[M+H]+	431.316	430.308	1	N/A	N/A	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C	"""InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1"""	SATGKQGFUDXGAX-MYWFJNCASA-N	1	Positive	GNPS-SCIEX-LIBRARY	431.316	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C27H42O4	SATGKQGFUDXGAX-MYWFJNCASA-N	SATGKQGFUDXGAX	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholestane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581896
CCMSLIB00010091957	24841	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.775707	593700.0	0	1.99843	15	0.00189209	946.784	1	temp/spectra_filtered.mgf24841	1	TG(18:1/18:2/22:6); [M+NH4]+ C61H104N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	946.786	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	946.786	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010091957
CCMSLIB00012272489	14227	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.775184	172400.0	0	0.664681	5	0.000305176	459.131	1	temp/spectra_filtered.mgf14227	1	Losartan carboxylic acid	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+Na]+	459.131	436.141	1	N/A	N/A	CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1	"""InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)"""	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	459.131	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H21ClN6O2	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	ZEUXAIYYDDCIRX	Benzenoids	Benzene and substituted derivatives	Biphenyls and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272489
CCMSLIB00006118297	8294	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.773362	117200.0	0	2.59704	6	0.000595093	229.144	1	temp/spectra_filtered.mgf8294	1	Traumatic Acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	229.143	0.0	1		N/A	C(CCCCC(=O)O)CCC/C=C/C(=O)O	InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	229.143	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H20O4	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	MAZWDMBCPDUFDJ	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Dicarboxylic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118297
CCMSLIB00010107811	24596	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.773197	102200.0	0	1.45563	7	0.000289917	199.169	1	temp/spectra_filtered.mgf24596	1	12-Hydroxydodecanoic acid CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H-H2O	199.169	0.0	1	N/A	N/A	O=C(O)CCCCCCCCCCCO	"""InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)"""	N/A	3	Positive	BERKELEY-LAB	199.169	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H24O3	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	ZDHCZVWCTKTBRY	Organic acids and derivatives	Hydroxy acids and derivatives	Medium-chain hydroxy acids and derivatives	Fatty Acids and Conjugates	Hydroxy fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107811
CCMSLIB00013040098	13095	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.773173	134300.0	0	0.509728	14	0.000183105	359.222	1	temp/spectra_filtered.mgf13095	1	Canrenoic acid	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	359.222	358.214	1	N/A	N/A	C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O	InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1	PBKZPPIHUVSDNM-WNHSNXHDSA-N	1	Positive	MSNLIB-POSITIVE	359.222	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H30O4	PBKZPPIHUVSDNM-WNHSNXHDSA-N	PBKZPPIHUVSDNM	Lipids and lipid-like molecules	Steroids and steroid derivatives	Androstane steroids	Steroids	Androstane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013040098
CCMSLIB00006118297	9888	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.772343	113200.0	0	0.399544	7	9.15527e-05	229.143	1	temp/spectra_filtered.mgf9888	1	Traumatic Acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M+H	229.143	0.0	1		N/A	C(CCCCC(=O)O)CCC/C=C/C(=O)O	InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	229.143	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H20O4	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	MAZWDMBCPDUFDJ	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Dicarboxylic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118297
CCMSLIB00003134510	17706	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.77155	2780400.0	0	0.588776	12	0.000305176	518.322	1	temp/spectra_filtered.mgf17706	1	Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+Na	518.322	495.332	1	N/A	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	518.322	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	ASWBNKHCZGQVJV-HSZRJFAPSA-N	ASWBNKHCZGQVJV	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134510
CCMSLIB00003134812	15986	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.771346	1143000.0	0	3.27875	9	0.000915527	279.232	1	temp/spectra_filtered.mgf15986	1	Spectral Match to 9(10)-EpOME from NIST14	ESI	HCD	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	279.231	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	279.231	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134812
CCMSLIB00005747606	9983	spectra_filtered.mgf	MASSBANK.mgf	0.77064	77400.0	0	4.21779	7	0.00131226	311.125	1	temp/spectra_filtered.mgf9983	1	Massbank:PR311057 Glutamyltyrosine	ESI	qTof	Isolated	Massbank	Massbank	M+H	311.124	0.0	1	N/A	N/A	O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1	1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)	N/A	3	Positive	MASSBANK	311.124	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H18N2O6	VVLXCWVSSLFQDS-UHFFFAOYSA-N	VVLXCWVSSLFQDS	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747606
CCMSLIB00010125419	6714	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.769865	196000.0	0	0.930414	17	228.592	229.6	2	temp/spectra_filtered.mgf6714	1	minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:205060	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+2H]	229.6	0.0	1	N/A	N/A	CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O	"""InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1"""	N/A	3	Positive	BERKELEY-LAB	229.6	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C23H27N3O7	DYKFCLLONBREIL-UHFFFAOYSA-N	DYKFCLLONBREIL	N/A	N/A	N/A	Polycyclic aromatic polyketides	Tetracyclines	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125419
CCMSLIB00003135549	23290	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.769852	1515700.0	0	0.65734	8	0.000549316	835.666	1	temp/spectra_filtered.mgf23290	1	Spectral Match to N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric	Data deposited by alchemistmatt	M+Na	835.665	0.0	1	N/A	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	835.665	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135549
CCMSLIB00000079217	8980	spectra_filtered.mgf	GNPS-NIH-CLINICALCOLLECTION1.mgf	0.769653	1074900.0	0	1.17073	15	246.629	247.637	2	temp/spectra_filtered.mgf8980	1	IMATINIB MESYLATE	LC-ESI	qTof	Commercial	Dorrestein	Garg_Neha	[M+2H]	247.637	493.259	1	N/A	N/A	CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1	InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	N/A	1	Positive	GNPS-NIH-CLINICALCOLLECTION1	247.637	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C29H31N7O	KTUFNOKKBVMGRW-UHFFFAOYSA-N	KTUFNOKKBVMGRW	Benzenoids	Benzene and substituted derivatives	Anilides	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000079217
CCMSLIB00005467655	5006	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.769119	643000.0	0	0.0	12	0.0	367.15	1	temp/spectra_filtered.mgf5006	1	1-beta-D-Glucopyranosyl-L-tryptophan	LC-ESI	qTof	Isolated	Claudia Maier	Armando Alcazar	M+H	367.15	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	367.15	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467655
CCMSLIB00010094733	22204	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.766852	324200.0	0	10.0644	10	0.00811768	806.562	1	temp/spectra_filtered.mgf22204	1	PC(16:0/22:6); [M+H]+ C46H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	806.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	806.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094733
CCMSLIB00010097413	18981	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.76587	259500.0	0	0.231934	12	0.00012207	526.315	1	temp/spectra_filtered.mgf18981	1	PS(18:0/0:0); [M+H]+ C24H49N1O9P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	526.315	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	526.315	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097413
CCMSLIB00004721671	24932	spectra_filtered.mgf	MONA.mgf	0.765325	1165200.0	0	11.6859	15	0.00799561	684.203	1	temp/spectra_filtered.mgf24932	1	ACARBOSE	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF028090	[M+K]+	684.211	0.0	1	N/A	N/A	CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3	N/A	3	positive	MONA	684.211	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C25H43NO18	CEMXHAPUFJOOSV-UHFFFAOYSA-N	CEMXHAPUFJOOSV	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Polyols	Amino cyclitols	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671
CCMSLIB00010090875	23491	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.765138	264700.0	0	0.958012	9	0.000732422	764.522	1	temp/spectra_filtered.mgf23491	1	PE(16:0/22:6); [M+H]+ C43H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	764.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	764.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090875
CCMSLIB00010056931	24692	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.765084	3158500.0	0	4.75186	19	0.00439453	924.798	1	temp/spectra_filtered.mgf24692	1	TG(16:0/18:1/22:5); [M+NH4]+ C59H106N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	924.802	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	924.802	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056931
CCMSLIB00003138952	23423	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.764653	1570200.0	0	8.42329	11	0.0065918	782.561	1	temp/spectra_filtered.mgf23423	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+Na	782.568	759.578	1	26853316	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	782.568	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	WTJKGGKOPKCXLL-VYOBOKEXSA-N	WTJKGGKOPKCXLL	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138952
CCMSLIB00006126861	1067	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.763954	37800.0	0	0.836673	6	0.000198364	237.087	1	temp/spectra_filtered.mgf1067	1	Formylkynurenine	LC-ESI	Orbitrap	Lysate	Quinn	Martin-Hernandez	M+H	237.087	0.0	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	237.087	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006126861
CCMSLIB00006123928	15198	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-POS.mgf	0.763813	23900.0	0	0.966711	5	0.000198364	205.195	1	temp/spectra_filtered.mgf15198	1	(�)-alpha-Bisabolol - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	Unknown	205.195	0.0	1		N/A		N/A	N/A	1	Positive	BIRMINGHAM-UHPLC-MS-POS	205.195	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123928
CCMSLIB00012267005	12935	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.763253	309500.0	0	4.72621	12	0.00201416	426.17	1	temp/spectra_filtered.mgf12935	1	Dapagliflozin	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	426.168	408.134	1	N/A	N/A	CCOc1ccc(Cc2c(Cl)ccc(C3OC(CO)C(O)C(O)C3O)c2)cc1	"""InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1"""	JVHXJTBJCFBINQ-ADAARDCZSA-N	1	Positive	PRIVATE-LIB	426.168	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H25ClO6	JVHXJTBJCFBINQ-UHFFFAOYSA-N	JVHXJTBJCFBINQ	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates			Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267005
CCMSLIB00010061697	20450	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.763104	135500.0	0	0.842413	11	0.000610352	724.527	1	temp/spectra_filtered.mgf20450	1	PE(P-16:0/20:4); [M+H]+ C41H75N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	724.528	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	724.528	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061697
CCMSLIB00003139736	22150	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.762996	347500.0	0	0.404963	5	0.000305176	753.589	1	temp/spectra_filtered.mgf22150	1	Spectral Match to N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14	ESI	Q-TOF	Isolated	Data from Pieter Dorrestein	Data deposited by daniel	M+Na	753.589	0.0	1	58909845	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	753.589	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139736
CCMSLIB00013060103	7475	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.762649	1329700.0	0	0.0	9	0.0	254.115	1	temp/spectra_filtered.mgf7475	1	triamterene	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	254.115	253.108	1	N/A	N/A	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)	FNYLWPVRPXGIIP-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	254.115	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H11N7	FNYLWPVRPXGIIP-UHFFFAOYSA-N	FNYLWPVRPXGIIP	N/A	N/A	N/A	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013060103
CCMSLIB00012252333	19703	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.762648	359900.0	0	1.35733	5	0.000396729	292.285	1	temp/spectra_filtered.mgf19703	1	300762-25-8	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	292.285	274.251	1	N/A	N/A	CC(C)(CO)CCCCOCCCCC(C)(C)CO	"""InChI=1S/C16H34O3/c1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3"""	ULDZFCNXQRYRSI-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	292.285	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H34O3	ULDZFCNXQRYRSI-UHFFFAOYSA-N	ULDZFCNXQRYRSI	Lipids and lipid-like molecules	Fatty Acyls	Fatty alcohols			Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252333
CCMSLIB00012252140	24289	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.762367	283900.0	0	0.0	10	0.0	299.258	1	temp/spectra_filtered.mgf24289	1	"""9,10-Dihydroxystearic acid"""	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-H2O+H]+	299.258	316.261	1	N/A	N/A	CCCCCCCCC(O)C(O)CCCCCCCC(=O)O	"""InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)"""	VACHUYIREGFMSP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	299.258	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H36O4	VACHUYIREGFMSP-UHFFFAOYSA-N	VACHUYIREGFMSP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Octadecanoids	Other Octadecanoids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252140
CCMSLIB00004720766	1971	spectra_filtered.mgf	MONA.mgf	0.761776	1222000.0	0	1.13281	5	0.000198364	175.108	1	temp/spectra_filtered.mgf1971	1	Theanine	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF027185	[M+H]+	175.108	0.0	1	N/A	N/A	CCN=C(O)CC[C@H](N)C(=O)O	InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1	N/A	3	positive	MONA	175.108	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C7H14N2O3	DATAGRPVKZEWHA-YFKPBYRVSA-N	DATAGRPVKZEWHA	N/A	N/A	N/A	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720766
CCMSLIB00006681807	24307	spectra_filtered.mgf	MONA.mgf	0.7609	97000.0	0	78.2506	5	0.014801	189.164	1	temp/spectra_filtered.mgf24307	1	10-HYDROXYDECANOIC ACID	ESI	qTof	isolated	MoNA	MoNA:MoNA033629	M+H	189.149	0.0	1	N/A	N/A	C(CCCCC(=O)O)CCCCO	"""InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)"""	N/A	3	positive	MONA	189.149	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H20O3	YJCJVMMDTBEITC-UHFFFAOYSA-N	YJCJVMMDTBEITC	N/A	N/A	N/A	Fatty Acids and Conjugates	Hydroxy fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681807
CCMSLIB00005436307	21033	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.760869	98500.0	0	1.86523	5	0.00158691	850.784	1	temp/spectra_filtered.mgf21033	1	2,3-di(hexadecanoyloxy)propyl-octadec-9-enoate	LC-ESI	qTof	Commercial	O Laprevote	C-TAC	M+NH4	850.786	832.752	1	 	 	 	 	 	3	Positive	GNPS-LIBRARY	850.786	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436307
CCMSLIB00012334033	13663	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.76057	53500.0	0	4.06119	9	0.00149536	368.207	1	temp/spectra_filtered.mgf13663	1	3,4-Dehydrocilostazol	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	368.208	367.201	1	N/A	N/A	O=c1ccc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)[nH]1	InChI=1S/C20H25N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h9-12,14,16H,1-8,13H2,(H,21,26)	GHALECSGOJQOHW-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	368.208	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C20H25N5O2	GHALECSGOJQOHW-UHFFFAOYSA-N	GHALECSGOJQOHW	Organoheterocyclic compounds	Quinolines and derivatives	Quinolones and derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012334033
CCMSLIB00003137450	15228	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.760473	128600.0	0	1.2997	10	0.000396729	305.247	1	temp/spectra_filtered.mgf15228	1	Spectral Match to .omega.-3 Arachidonic acid from NIST14	ESI	HCD	Isolated	Data from Rob Knight 	Data deposited by amelnik	M+H	305.247	0.0	1	24880408	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	305.247	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137450
CCMSLIB00010073166	23898	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.759999	278200.0	0	5.74136	5	0.00469971	818.565	1	temp/spectra_filtered.mgf23898	1	PC(17:1/22:6); [M+H]+ C47H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	818.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	818.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073166
CCMSLIB00010067117	23096	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.758977	189800.0	0	0.753977	9	0.000549316	728.56	1	temp/spectra_filtered.mgf23096	1	PE(P-18:0/18:2); [M+H]+ C41H79N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	728.559	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	728.559	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067117
CCMSLIB00004719808	17847	spectra_filtered.mgf	MONA.mgf	0.758837	390900.0	0	0.457373	6	0.000183105	400.342	1	temp/spectra_filtered.mgf17847	1	Palmitoylcarnitine	N/A	ESI-QTOF	isolated	MoNA	MoNA:VF-NPL-QTOF002028	[M+H]+	400.342	0.0	1	N/A	N/A	CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m0/s1	N/A	3	positive	MONA	400.342	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	XOMRRQXKHMYMOC-NRFANRHFSA-N	XOMRRQXKHMYMOC	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719808
CCMSLIB00005772130	11095	spectra_filtered.mgf	MASSBANK.mgf	0.758271	94500.0	0	0.849634	11	0.000305176	359.185	1	temp/spectra_filtered.mgf11095	1	Massbank:AU219602 Prednisone|(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione	ESI	qTof	Isolated	Massbank	Massbank	M+H	359.185	0.0	1	53-03-2	N/A	C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C	1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1	N/A	3	Positive	MASSBANK	359.185	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C21H26O5	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	XOFYZVNMUHMLCC	Lipids and lipid-like molecules	Steroids and steroid derivatives	Hydroxysteroids	Steroids	Pregnane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772130
CCMSLIB00000847330	15149	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf	0.753907	230600.0	0	1.4091	8	0.000610352	433.15	1	temp/spectra_filtered.mgf15149	1	NCGC00385661-01!3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one	LC-ESI	Maxis II HD Q-TOF Bruker	isolated	Jadhav/Dorrestein	lfnothias	M+H	433.149	432.142	1	n/a	n/a	COC1=CC(=CC(OC)=C1OC)C2=C(OC)C(=O)C3=C(OC)C=C(OC)C(OC)=C3O2	InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3	N/A	1	positive	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	433.149	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H24O9	AFQWYRUBZJYCIF-UHFFFAOYSA-N	AFQWYRUBZJYCIF	Phenylpropanoids and polyketides	Flavonoids	O-methylated flavonoids	Flavonoids	Flavonols	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847330
CCMSLIB00003136615	14230	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.752041	64600.0	0	0.257704	12	9.15527e-05	355.263	1	temp/spectra_filtered.mgf14230	1	Spectral Match to Cholic acid from NIST14	ESI	QqQ	Isolated	Data from Christopher A. Lowry	Data deposited by fevargas	M+H-3H2O	355.263	0.0	1	81254	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	355.263	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615
CCMSLIB00000845495	13945	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf	0.751708	104000.0	0	2.25883	8	0.000610352	270.206	1	temp/spectra_filtered.mgf13945	1	NCGC00179704-03!2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid	LC-ESI	Maxis II HD Q-TOF Bruker	isolated	Jadhav/Dorrestein	lfnothias	M+NH4	270.207	252.173	1	n/a	n/a	CC1(O)CCCC2(C)CCC(CC12)C(=C)C(O)=O	InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)	N/A	1	positive	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	270.207	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H24O3	FXKCXGBBUBCRPU-UHFFFAOYSA-N	FXKCXGBBUBCRPU	N/A	N/A	N/A	Sesquiterpenoids	Eudesmane sesquiterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000845495
CCMSLIB00008851523	2899	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.751593	97600.0	0	2.08803	7	0.00050354	241.154	1	temp/spectra_filtered.mgf2899	1	N,N-dimethyl-proline-proline betaine	LC-ESI	qTof	Lysate	Fausto Carnevale Neto	fcneto	M+H	241.155	241.155	1	 	 	O=C(N1C(C(O)=O)CCC1)C2CCC[N+]2(C)C	InChI=1S/C12H20N2O3/c1-14(2)8-4-6-10(14)11(15)13-7-3-5-9(13)12(16)17/h9-10H,3-8H2,1-2H3/p+1	 	3	Positive	GNPS-LIBRARY	241.155	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	VOWFCBSRZKGKTF-UHFFFAOYSA-O	VOWFCBSRZKGKTF	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851523
CCMSLIB00011429895	11794	spectra_filtered.mgf	BILELIB19.mgf	0.74963	367500.0	0	2.02108	17	0.00100708	498.289	1	temp/spectra_filtered.mgf11794	1	(((3a)-3-hydroxy-12-oxo-24-oxocholan-24-yl)amino)ethanesulfonic acid	ESI	Orbitrap	Isolated	Dorrestein	Ipsita Mohanty	M+H	498.288	497.281	1	N/A	N/A	O=S(O)(CCNC(CC[C@@H](C)[C@H]([C@]12C)CC[C@@]1([H])[C@]3([H])CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC2=O)=O)=O	InChI=1S/C26H43NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19+,20-,21+,22+,25+,26-/m1/s1	N/A	1	Positive	BILELIB19	498.288	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C26H43NO6S	JEOWFUUZGBIMSQ-BPNNUEQISA-N	JEOWFUUZGBIMSQ	N/A	N/A	N/A	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429895
CCMSLIB00005772290	12125	spectra_filtered.mgf	MASSBANK.mgf	0.749147	163900.0	0	1.58832	5	0.000305176	192.138	1	temp/spectra_filtered.mgf12125	1	Massbank:AU335306 DEET|N,N-diethyl-3-methylbenzamide	ESI	qTof	Isolated	Massbank	Massbank	M+H	192.138	0.0	1	134-62-3	N/A	CCN(CC)C(=O)C1=CC=CC(C)=C1	1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3	N/A	3	Positive	MASSBANK	192.138	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H17NO	MMOXZBCLCQITDF-UHFFFAOYSA-N	MMOXZBCLCQITDF	Benzenoids	Benzene and substituted derivatives	Toluenes			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772290
CCMSLIB00011427949	18689	spectra_filtered.mgf	LEAFBOT.mgf	0.749032	135200.0	0	2.02128	6	0.000701904	347.257	1	temp/spectra_filtered.mgf18689	1	GINKGOLIC ACID I	ESI	Orbitrap	Commercial	Cech	Vicky Anderson	M+H	347.258	346.251	1	22910-60-7	N/A	CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	"""InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)"""	N/A	1	Positive	LEAFBOT	347.258	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H34O3	YXHVCZZLWZYHSA-UHFFFAOYSA-N	YXHVCZZLWZYHSA	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Aromatic polyketides	Catechols with side chains	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011427949
CCMSLIB00005463904	13934	spectra_filtered.mgf	GNPS-MSMLS.mgf	0.74863	130600.0	0	0.545954	12	0.000213623	391.284	1	temp/spectra_filtered.mgf13934	1	CHOLATE	ESI	Orbitrap	Commercial	Dorrestein	Kelly Weldon	M-H2O+H	391.284	408.288	1	81-25-4	221493.0	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	N/A	1	Positive	GNPS-MSMLS	391.284	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H40O5	BHQCQFFYRZLCQQ-OELDTZBJSA-N	BHQCQFFYRZLCQQ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463904
CCMSLIB00012268452	8175	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.748446	1006000.0	0	6.84303	9	0.00160217	234.134	1	temp/spectra_filtered.mgf8175	1	Trefentanil	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	234.132	466.249	1	N/A	N/A	CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1	"""InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3"""	RJSCINHYBGMIFT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	234.132	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H31FN6O2	RJSCINHYBGMIFT-UHFFFAOYSA-N	RJSCINHYBGMIFT	Organoheterocyclic compounds	Piperidines	Phenylpiperidines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268452
CCMSLIB00012257946	5667	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.746211	183800.0	0	3.9651	6	0.000793457	200.111	1	temp/spectra_filtered.mgf5667	1	Cevimeline	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+H]+	200.11	199.103	1	N/A	N/A	CC1OC2(CS1)CN1CCC2CC1	"""InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1"""	WUTYZMFRCNBCHQ-PSASIEDQSA-N	1	Positive	CMMC-REFRAME-POSITIVE-LIBRARY	200.11	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H17NOS	WUTYZMFRCNBCHQ-UHFFFAOYSA-N	WUTYZMFRCNBCHQ	N/A	N/A	N/A	Lysine alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012257946
CCMSLIB00010089667	23633	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.746201	187700.0	0	0.688443	7	0.000427246	620.598	1	temp/spectra_filtered.mgf23633	1	Cer(d18:1/22:1); [M+H]+ C40H78N1O3	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	620.598	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	620.598	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089667
CCMSLIB00000078113	10473	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART2.mgf	0.745787	762700.0	0	0.233514	6	9.15527e-05	392.065	1	temp/spectra_filtered.mgf10473	1	Lansoprazole	LC-ESI	qTof	Commercial	Dorrestein	Garg_Neha	[M+Na]	392.065	369.076	1	"""103577-45-3, 226904-00-3 (sodium salt)"""	N/A	C1=CC=C2C(=C1)N=C(N2)S(CC3=NC=CC(=C3C)OCC(F)(F)F)=O	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)	N/A	1	Positive	GNPS-SELLECKCHEM-FDA-PART2	392.065	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H14F3N3O2S	MJIHNNLFOKEZEW-UHFFFAOYSA-N	MJIHNNLFOKEZEW	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	Tryptophan alkaloids		Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078113
CCMSLIB00003138952	21937	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.745711	440600.0	0	9.28122	8	0.00726318	782.561	1	temp/spectra_filtered.mgf21937	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+Na	782.568	759.578	1	26853316	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	782.568	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	WTJKGGKOPKCXLL-VYOBOKEXSA-N	WTJKGGKOPKCXLL	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138952
CCMSLIB00012341037	11742	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.743715	180000.0	0	0.224223	5	9.15527e-05	408.311	1	temp/spectra_filtered.mgf11742	1	12-Ketolithocholic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+NH4]+	408.311	390.277	1	N/A	N/A	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1	CVNYHSDFZXHMMJ-VPUMZWJWSA-N	1	Positive	MSNLIB-POSITIVE	408.311	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H38O4	CVNYHSDFZXHMMJ-VPUMZWJWSA-N	CVNYHSDFZXHMMJ	Lipids and lipid-like molecules	Steroids and steroid derivatives	Bile acids, alcohols and derivatives	Steroids	Cholane steroids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341037
CCMSLIB00010062115	24439	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.742769	150500.0	0	1.59217	11	0.0012207	766.691	1	temp/spectra_filtered.mgf24439	1	TG(12:0/14:0/18:1); [M+NH4]+ C47H92N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	766.692	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	766.692	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010062115
CCMSLIB00010113603	23966	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.742339	127400.0	0	8.84233	5	0.00189209	213.983	1	temp/spectra_filtered.mgf23966	1	"""8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040"""	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+2Na]	213.981	0.0	1	N/A	N/A	Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O	"""InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3"""	N/A	3	Positive	BERKELEY-LAB	213.981	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H12BrClN4O2	DMELHQBZQKVISN-UHFFFAOYSA-N	DMELHQBZQKVISN	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113603
CCMSLIB00010117965	11753	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.741996	84100.0	0	0.0	9	0.0	246.17	1	temp/spectra_filtered.mgf11753	1	"""6-aminododecanedioic acid, chloride CollisionEnergy:205060"""	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+H	246.17	0.0	1	N/A	N/A	NC(CCCCCC(=O)O)CCCCC(=O)O	"""InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)"""	N/A	3	Positive	BERKELEY-LAB	246.17	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H23NO4	XYDQDGJOQQAPIM-UHFFFAOYSA-N	XYDQDGJOQQAPIM	N/A	N/A	N/A	Fatty Acids and Conjugates	Dicarboxylic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010117965
CCMSLIB00003136412	7529	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.741995	66300.0	0	9.40698	5	0.00390625	415.254	1	temp/spectra_filtered.mgf7529	1	Spectral Match to Nonaethylene glycol from NIST14	ESI	QqQ	Isolated	Data from Piel	Data deposited by eriche	M+H	415.25	0.0	1	3386183	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	415.25	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136412
CCMSLIB00010065899	23543	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.74101	131900.0	0	5.04329	7	0.00390625	774.54	1	temp/spectra_filtered.mgf23543	1	PE(P-18:1/22:6); [M+H]+ C45H77N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	774.544	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	774.544	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065899
CCMSLIB00010112940	23179	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.740953	350700.0	0	8.43281	8	0.00190735	226.18	1	temp/spectra_filtered.mgf23179	1	VITAMIN K1 CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+2H]	226.182	0.0	1	N/A	N/A	CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C	"""InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+"""	N/A	3	Positive	BERKELEY-LAB	226.182	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C31H46O2	MBWXNTAXLNYFJB-UHFFFAOYSA-N	MBWXNTAXLNYFJB	Lipids and lipid-like molecules	Prenol lipids	Quinone and hydroquinone lipids	Meroterpenoids	Prenyl quinone meroterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940
CCMSLIB00006679887	20433	spectra_filtered.mgf	MONA.mgf	0.740828	105100.0	0	0.323208	9	9.15527e-05	283.263	1	temp/spectra_filtered.mgf20433	1	PETROSELINIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037330	M+H	283.263	0.0	1	N/A	N/A	CCCCCCCCCCC/C=C\CCCCC(=O)O	"""InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-"""	N/A	3	positive	MONA	283.263	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H34O2	CNVZJPUDSLNTQU-SEYXRHQNSA-N	CNVZJPUDSLNTQU	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679887
CCMSLIB00003136765	24393	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.740369	259000.0	0	0.323208	12	9.15527e-05	283.263	1	temp/spectra_filtered.mgf24393	1	Spectral Match to Elaidic acid from NIST14	ESI	QQQ	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	283.263	282.256	1	112798	N/A	CCCCCCCC/C=C/CCCCCCCC(=O)O	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+	N/A	3	Positive	GNPS-NIST14-MATCHES	283.263	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H34O2	ZQPPMHVWECSIRJ-MDZDMXLPSA-N	ZQPPMHVWECSIRJ	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Unsaturated fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136765
CCMSLIB00003134708	13285	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.739783	61400.0	0	2.57995	6	0.00050354	195.174	1	temp/spectra_filtered.mgf13285	1	Spectral Match to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- from NIST14	ESI	qTof	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	195.174	194.167	1	31499726	N/A	CC1=CCCC(C1CCC(=O)C)(C)C	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3	N/A	3	Positive	GNPS-NIST14-MATCHES	195.174	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C13H22O	JHJCHCSUEGPIGE-UHFFFAOYSA-N	JHJCHCSUEGPIGE	N/A	N/A	N/A	Apocarotenoids	Apocarotenoids(ε-)	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134708
CCMSLIB00005723208	20073	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf	0.7396	120200.0	0	37.6023	9	0.0117798	313.285	1	temp/spectra_filtered.mgf20073	1	NCGC00178646-02!2,4-dihydroxyheptadecyl acetate [IIN-based: Match]	LC-ESI	Orbitrap	Commercial	Pieter Dorrestein	lfnothias/robinschmid	[M-H2O+H]+	313.273	330.277	1	N/A	N/A	CCCCCCCCCCCCCC(O)CC(O)COC(C)=O	InChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h18-19,21-22H,3-16H2,1-2H3	N/A	3	Positive	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	313.273	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C19H38O4	ZBVKFVTUHVIICH-UHFFFAOYSA-N	ZBVKFVTUHVIICH	Lipids and lipid-like molecules	Fatty Acyls	Fatty alcohols	Fatty acyls	Fatty alcohols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723208
CCMSLIB00006577042	6756	spectra_filtered.mgf	BMDMS-NP.mgf	0.738945	197700.0	0	59.9902	5	0.0117035	195.078	1	temp/spectra_filtered.mgf6756	1	1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione	ESI	Orbitrap	Commercial standard	BMDMS-NP	BMDMS-NP	[M+H]+	195.09	194.08	1	N/A	N/A	O=C1C2=C(N=CN2C)N(C(=O)N1C)C	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	N/A	1	Positive	BMDMS-NP	195.09	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H10N4O2	RYYVLZVUVIJVGH-UHFFFAOYSA-N	RYYVLZVUVIJVGH	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives	Pseudoalkaloids	Purine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006577042
CCMSLIB00005774719	19197	spectra_filtered.mgf	MASSBANK.mgf	0.738755	185200.0	0	1.09198	5	0.000396729	363.31	1	temp/spectra_filtered.mgf19197	1	Massbank:AU406502 3,6,9,12-Tetraoxatetracosan-1-ol|Tetraethylene glycol monododecyl ether|2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethanol	ESI	qTof	Isolated	Massbank	Massbank	M+H	363.31	0.0	1	5274-68-0	N/A	CCCCCCCCCCCCOCCOCCOCCOCCO	1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3	N/A	3	Positive	MASSBANK	363.31	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C20H42O5	WPMWEFXCIYCJSA-UHFFFAOYSA-N	WPMWEFXCIYCJSA	N/A	N/A	N/A	Glycerolipids	Monoacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774719
CCMSLIB00010098921	17325	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.738621	409400.0	0	0.811769	15	0.000427246	526.315	1	temp/spectra_filtered.mgf17325	1	PS(18:0/0:0); [M+H]+ C24H49N1O9P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	526.315	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	526.315	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010098921
CCMSLIB00005747606	2428	spectra_filtered.mgf	MASSBANK.mgf	0.737163	104000.0	0	1.56941	8	0.000488281	311.124	1	temp/spectra_filtered.mgf2428	1	Massbank:PR311057 Glutamyltyrosine	ESI	qTof	Isolated	Massbank	Massbank	M+H	311.124	0.0	1	N/A	N/A	O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1	1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)	N/A	3	Positive	MASSBANK	311.124	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H18N2O6	VVLXCWVSSLFQDS-UHFFFAOYSA-N	VVLXCWVSSLFQDS	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747606
CCMSLIB00012715582	3404	spectra_filtered.mgf	GNPS-N-ACYL-LIPIDS-MASSQL.mgf	0.734877	123300.0	0	1.14552	5	0.000198364	173.165	1	temp/spectra_filtered.mgf3404	1	Candidate Cadaverine-C4:0 (delta mass:70.0415)	LC-ESI	Orbitrap	Crude	Pieter Dorrestein	helenamrusso	M+H	173.165	173.165	0	N/A	N/A	N/A	N/A	N/A	4	Positive	GNPS-N-ACYL-LIPIDS-MASSQL	173.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Insilico		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012715582
CCMSLIB00012252142	16891	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.733532	1008000.0	0	0.273868	8	9.15527e-05	334.295	1	temp/spectra_filtered.mgf16891	1	"""9,10-Dihydroxystearic acid"""	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	334.295	316.261	1	N/A	N/A	CCCCCCCCC(O)C(O)CCCCCCCC(=O)O	"""InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)"""	VACHUYIREGFMSP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	334.295	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H36O4	VACHUYIREGFMSP-UHFFFAOYSA-N	VACHUYIREGFMSP	N/A	N/A	N/A	Octadecanoids	Other Octadecanoids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252142
CCMSLIB00000563344	24501	spectra_filtered.mgf	MONA.mgf	0.733001	151300.0	0	16.9923	6	0.0151367	890.815	1	temp/spectra_filtered.mgf24501	1	MoNA:49836 Triacylglycerol 17:0-18:1-18:1	LC-ESI-QTOF	LC-ESI-QTOF	isolated	MoNA	MoNA	[M+NH4]+	890.8	0.0	1	N/A	N/A	CCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC	InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40-41,43-44,53H,4-39,42,45-52H2,1-3H3/b43-40-,44-41-	N/A	3		MONA	890.8	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C56H104O6	AODPJRSAPFUPKT-FCUXXRGKSA-N	AODPJRSAPFUPKT	Lipids and lipid-like molecules	Glycerolipids	Triradylcglycerols	Glycerolipids	Triacylglycerols	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000563344
CCMSLIB00005776358	6813	spectra_filtered.mgf	MASSBANK.mgf	0.732788	952500.0	0	3.03526	5	0.000595093	196.061	1	temp/spectra_filtered.mgf6813	1	Massbank:AU272506 N-Acetyl mesalazine|N-Acetyl-5-aminosalicylic acid|5-acetamido-2-hydroxybenzoic acid	ESI	qTof	Isolated	Massbank	Massbank	M+H	196.06	0.0	1	51-59-2	N/A	CC(=O)NC1=CC=C(O)C(=C1)C(O)=O	1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)	N/A	3	Positive	MASSBANK	196.06	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H9NO4	GEFDRROBUCULOD-UHFFFAOYSA-N	GEFDRROBUCULOD	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Small peptides	Aminoacids	Amino acids and Peptides|Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776358
CCMSLIB00000852624	17170	spectra_filtered.mgf	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf	0.732736	353500.0	0	3.46763	9	0.00119019	343.226	1	temp/spectra_filtered.mgf17170	1	NCGC00169660-02_C22H30O3_2-Hydroxy-6-[(8Z,11Z)-8,11,14-pentadecatrien-1-yl]benzoic acid	LC-ESI	Maxis II HD Q-TOF Bruker	isolated	Jadhav/Dorrestein	lfnothias	M+H	343.227	342.219	1	n/a	n/a	OC(=O)C1=C(CCCCCCC\C=C/C/C=C\CC=C)C=CC=C1O	InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7-	N/A	1	positive	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE	343.227	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H30O3	QUVGEKPNSCFQIR-UTOQUPLUSA-N	QUVGEKPNSCFQIR	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Aromatic polyketides	Catechols with side chains	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000852624
CCMSLIB00010057591	24688	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.731978	372000.0	0	1.16286	14	0.00109863	944.77	1	temp/spectra_filtered.mgf24688	1	TG(18:2/18:2/22:6); [M+NH4]+ C61H102N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	944.771	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	944.771	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057591
CCMSLIB00010128652	10060	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.730404	53600.0	0	22.4335	6	0.00500488	223.094	1	temp/spectra_filtered.mgf10060	1	2,5-Diphenyl-1H-tetrazole-2-ium	LC-ESI	qTof	Lysate	Villegas-Escobar V	VVE	M+	223.099	0.0	1	 	17774108	C1=CC=C(C=C1)C2=NN[N+](=N2)C3=CC=CC=C3	InChI=1S/C13H10N4/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12/h1-10H/p+1	 	3	Positive	GNPS-LIBRARY	223.099	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	OJPYZWGULWNRSE-UHFFFAOYSA-O	OJPYZWGULWNRSE	Organoheterocyclic compounds	Azoles	Tetrazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128652
CCMSLIB00003139544	8610	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.726815	11580000.0	0	0.561215	5	9.15527e-05	163.133	1	temp/spectra_filtered.mgf8610	1	Spectral Match to Ethanol, 2-(2-butoxyethoxy)- from NIST14	ESI	QqQ	Isolated	Data from Maria Maansson	Data deposited by marjo	M+H	163.133	0.0	1	112345	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	163.133	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139544
CCMSLIB00000207683	2837	spectra_filtered.mgf	MASSBANK.mgf	0.72652	231100.0	0	0.313862	9	0.000244141	777.861	1	temp/spectra_filtered.mgf2837	1	Massbank:EA024103 Iopamidol|1,3-Benzenedicarboxamide, N,N'-bis(2-hydroxy-1-(hydroxymethyl)ethyl)-5-((2-hydroxy-1-oxopropyl)amino)-2,4,6-triiodo-|1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-t	ESI	LC-ESI-ITFT	Isolated	Putative Massbank Match	Massbank	[M+H]+	777.861	0.0	1	62883-00-5	N/A	CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I	1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)	N/A	3	Positive	MASSBANK	777.861	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C17H22I3N3O8	XQZXYNRDCRIARQ-UHFFFAOYSA-N	XQZXYNRDCRIARQ	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Peptide alkaloids	Simple amide alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207683
CCMSLIB00012252142	24192	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.723445	51700.0	0	0.0	9	0.0	334.295	1	temp/spectra_filtered.mgf24192	1	"""9,10-Dihydroxystearic acid"""	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+NH4]+	334.295	316.261	1	N/A	N/A	CCCCCCCCC(O)C(O)CCCCCCCC(=O)O	"""InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)"""	VACHUYIREGFMSP-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	334.295	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H36O4	VACHUYIREGFMSP-UHFFFAOYSA-N	VACHUYIREGFMSP	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Octadecanoids	Other Octadecanoids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252142
CCMSLIB00003139746	8246	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.723339	64700.0	0	0.939523	5	0.000198364	211.133	1	temp/spectra_filtered.mgf8246	1	Spectral Match to Jasmonic acid from NIST14	ESI	qTof	Isolated	Data from Chris Turck	Data deposited by fevargas	M+H	211.133	210.126	1	77026927	N/A	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O	InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	211.133	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H18O3	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	ZNJFBWYDHIGLCU	Lipids and lipid-like molecules	Fatty Acyls	Lineolic acids and derivatives	Octadecanoids	Jasmonic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139746
CCMSLIB00003137464	10318	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.722689	25600.0	0	1.47359	8	0.000396729	269.226	1	temp/spectra_filtered.mgf10318	1	Spectral Match to Retinol from NIST14	ESI	Q-TOF	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H-H2O	269.226	0.0	1	68268	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	269.226	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464
CCMSLIB00012892308	4810	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.721614	136000.0	0	1.15263	5	0.000198364	172.097	1	temp/spectra_filtered.mgf4810	1	3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H]+	172.097	171.09	1	N/A	N/A	CC1(CCC(=O)O)CCC(=O)N1	InChI=1S/C8H13NO3/c1-8(5-3-7(11)12)4-2-6(10)9-8/h2-5H2,1H3,(H,9,10)(H,11,12)	IYZLKGGASXHCNA-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	172.097	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H13NO3	IYZLKGGASXHCNA-UHFFFAOYSA-N	IYZLKGGASXHCNA	N/A	N/A	N/A			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012892308
CCMSLIB00010090975	23369	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.721523	118000.0	0	1.41474	9	0.00109863	776.558	1	temp/spectra_filtered.mgf23369	1	PE(P-18:0/22:6); [M+H]+ C45H79N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	776.559	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	776.559	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090975
CCMSLIB00003137938	20445	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.720993	45600.0	0	4.89886	11	0.00149536	305.246	1	temp/spectra_filtered.mgf20445	1	Spectral Match to cis-5,8,11,14-Eicosatetraenoic acid from NIST14	ESI	HCD	Isolated	Data from PDorrestein	Data deposited by amelnik	M+H	305.247	0.0	1	506321	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	305.247	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137938
CCMSLIB00006684847	18403	spectra_filtered.mgf	MONA.mgf	0.72089	339400.0	0	1.15234	5	0.000396729	344.28	1	temp/spectra_filtered.mgf18403	1	LAUROYLCARNITINE	ESI	qTof	isolated	MoNA	MoNA:MoNA032147	M+H	344.28	0.0	1	N/A	N/A	CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	"""InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1"""	N/A	3	positive	MONA	344.28	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	FUJLYHJROOYKRA-QGZVFWFLSA-N	FUJLYHJROOYKRA	Lipids and lipid-like molecules	Fatty Acyls	Fatty acid esters	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684847
CCMSLIB00004721671	22807	spectra_filtered.mgf	MONA.mgf	0.720693	202400.0	0	12.1319	12	0.00830078	684.203	1	temp/spectra_filtered.mgf22807	1	ACARBOSE	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF028090	[M+K]+	684.211	0.0	1	N/A	N/A	CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O	InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3	N/A	3	positive	MONA	684.211	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C25H43NO18	CEMXHAPUFJOOSV-UHFFFAOYSA-N	CEMXHAPUFJOOSV	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Polyols	Amino cyclitols	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721671
CCMSLIB00005436353	20796	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.720553	1579000.0	0	0.606899	11	0.000488281	804.552	1	temp/spectra_filtered.mgf20796	1	PC(16:0_20:4) - (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	LC-ESI	qTof	Commercial	O Laprevote	C-TAC	M+Na	804.551	781.562	1	35418-58-7	 	 	 	 	3	Positive	GNPS-LIBRARY	804.551	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436353
CCMSLIB00005436353	23919	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.720409	16229000.0	0	0.0	11	0.0	804.551	1	temp/spectra_filtered.mgf23919	1	PC(16:0_20:4) - (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	LC-ESI	qTof	Commercial	O Laprevote	C-TAC	M+Na	804.551	781.562	1	35418-58-7	 	 	 	 	3	Positive	GNPS-LIBRARY	804.551	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436353
CCMSLIB00010056463	21348	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.720393	1476400.0	0	2.38733	10	0.00189209	792.552	1	temp/spectra_filtered.mgf21348	1	PE(18:0/22:6); [M+H]+ C45H79N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	792.554	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	792.554	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056463
CCMSLIB00005730093	6840	spectra_filtered.mgf	MASSBANK.mgf	0.719928	53800.0	0	2.03343	6	0.000610352	300.16	1	temp/spectra_filtered.mgf6840	1	Massbank:EQ333204 Hydrocodone|(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one	ESI	Hybrid FT	Isolated	Massbank	Massbank	M+H	300.159	0.0	1	50678-79-0	N/A	CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4	1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1	N/A	3	Positive	MASSBANK	300.159	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H21NO3	LLPOLZWFYMWNKH-CMKMFDCUSA-N	LLPOLZWFYMWNKH	N/A	N/A	N/A	Tyrosine alkaloids	Isoquinoline alkaloids|Morphinan alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005730093
CCMSLIB00003136870	18816	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.718192	202800.0	0	0.754151	10	0.000213623	283.263	1	temp/spectra_filtered.mgf18816	1	Spectral Match to Elaidic acid from NIST14	ESI	QqQ	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+H	283.263	0.0	1	112798	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	283.263	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870
CCMSLIB00010063987	21789	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.718017	159800.0	0	0.405517	11	0.000305176	752.559	1	temp/spectra_filtered.mgf21789	1	PE(P-18:0/20:4); [M+H]+ C43H79N1O7P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	752.559	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	752.559	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063987
CCMSLIB00010056479	22265	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.71598	246600.0	0	4.27722	6	0.0032959	770.567	1	temp/spectra_filtered.mgf22265	1	PE(18:0/20:3); [M+H]+ C43H81N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	770.57	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	770.57	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056479
CCMSLIB00012268452	6176	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.715654	194000.0	0	6.84303	9	0.00160217	234.134	1	temp/spectra_filtered.mgf6176	1	Trefentanil	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	234.132	466.249	1	N/A	N/A	CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1	"""InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3"""	RJSCINHYBGMIFT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	234.132	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H31FN6O2	RJSCINHYBGMIFT-UHFFFAOYSA-N	RJSCINHYBGMIFT	Organoheterocyclic compounds	Piperidines	Phenylpiperidines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268452
CCMSLIB00003138952	19081	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.714593	1396600.0	0	0.779934	11	781.559	782.567	2	temp/spectra_filtered.mgf19081	1	Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14	ESI	qTof	Isolated	Data from Gabriel Haddad	Data deposited by mjmeehan	M+Na	782.568	759.578	1	26853316	N/A	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	N/A	3	Positive	GNPS-NIST14-MATCHES	782.568	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	WTJKGGKOPKCXLL-VYOBOKEXSA-N	WTJKGGKOPKCXLL	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138952
CCMSLIB00000078248	12036	spectra_filtered.mgf	GNPS-SELLECKCHEM-FDA-PART2.mgf	0.714418	192900.0	0	0.603366	7	0.000213623	354.052	1	temp/spectra_filtered.mgf12036	1	Piroxicam (Feldene)	LC-ESI	qTof	Commercial	Dorrestein	Garg_Neha	[M+Na]	354.052	331.063	1	36322-90-4	N/A	C1=CN=C(C=C1)NC(C2N(S(C3=C(C=2O)C=CC=C3)(=O)=O)C)=O	InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)	N/A	1	Positive	GNPS-SELLECKCHEM-FDA-PART2	354.052	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C15H13N3O4S	QYSPLQLAKJAUJT-UHFFFAOYSA-N	QYSPLQLAKJAUJT	N/A	N/A	N/A	Nicotinic acid alkaloids	Pyridine alkaloids	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078248
CCMSLIB00010096951	24758	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.711419	131500.0	0	2.38418	11	0.00231934	972.8	1	temp/spectra_filtered.mgf24758	1	TG(16:0/22:4/22:6); [M+NH4]+ C63H106N1O6	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+NH4	972.802	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	972.802	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010096951
CCMSLIB00013020999	10378	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.711268	53900.0	0	0.356798	6	0.00012207	342.127	1	temp/spectra_filtered.mgf10378	1	rabeprazole	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+H-H2O]+	342.127	359.13	1	N/A	N/A	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)	YREYEVIYCVEVJK-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	342.127	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	YREYEVIYCVEVJK-UHFFFAOYSA-N	YREYEVIYCVEVJK	Organoheterocyclic compounds	Benzimidazoles	Sulfinylbenzimidazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013020999
CCMSLIB00003137868	13490	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.709788	611100.0	0	0.930329	8	0.000274658	295.227	1	temp/spectra_filtered.mgf13490	1	Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14	ESI	HCD	Isolated	Data from Wolfender/Litaudon	Data deposited by pmallard	M+H	295.227	0.0	1	54739309	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	295.227	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137868
CCMSLIB00005436353	22056	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.70974	14203500.0	0	0.455174	11	0.000366211	804.551	1	temp/spectra_filtered.mgf22056	1	PC(16:0_20:4) - (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	LC-ESI	qTof	Commercial	O Laprevote	C-TAC	M+Na	804.551	781.562	1	35418-58-7	 	 	 	 	3	Positive	GNPS-LIBRARY	804.551	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436353
CCMSLIB00005883624	8109	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.708658	202100.0	0	39.6992	6	0.00830078	209.1	1	temp/spectra_filtered.mgf8109	1	KYNURENINE - 40.0 eV	ESI	Orbitrap	Isolated	Madeleine Ernst	Anna Abrahamsson	M+H	209.092	0.0	1	147-85-92	N/A	N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1	N/A	1	Positive	GNPS-LIBRARY	209.092	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H12N2O3	YGPSJZOEDVAXAB-QMMMGPOBSA-N	YGPSJZOEDVAXAB	Organic oxygen compounds	Organooxygen compounds	Carbonyl compounds	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883624
CCMSLIB00010073158	19930	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.707359	347900.0	0	0.0	7	0.0	812.544	1	temp/spectra_filtered.mgf19930	1	PS(18:0/20:4); [M+H]+ C44H79N1O10P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	812.544	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	812.544	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073158
CCMSLIB00012247547	13718	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.70694	2095000.0	0	5.74813	8	0.00180054	313.237	1	temp/spectra_filtered.mgf13718	1	oxyphenonium	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M-2H2O+H]+	313.239	348.253	1	N/A	N/A	CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	"""InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1"""	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	313.239	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	GFRUPHOKLBPHTQ	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247547
CCMSLIB00003137688	20774	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.705524	153400.0	0	3.57768	5	0.00256348	716.523	1	temp/spectra_filtered.mgf20774	1	Spectral Match to 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine from NIST14	ESI	HCD	Isolated	Data from Yoshihiro Kawaoka, Katrina Waters, Richard Smith and Thomas Metz	Data deposited by alchemistmatt	M+H	716.52	0.0	1	26662953	N/A	N/A	N/A	N/A	3	Positive	GNPS-NIST14-MATCHES	716.52	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137688
CCMSLIB00010128652	1915	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.704718	64700.0	0	28.6574	5	0.00639343	223.093	1	temp/spectra_filtered.mgf1915	1	2,5-Diphenyl-1H-tetrazole-2-ium	LC-ESI	qTof	Lysate	Villegas-Escobar V	VVE	M+	223.099	0.0	1	 	17774108	C1=CC=C(C=C1)C2=NN[N+](=N2)C3=CC=CC=C3	InChI=1S/C13H10N4/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12/h1-10H/p+1	 	3	Positive	GNPS-LIBRARY	223.099	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	OJPYZWGULWNRSE-UHFFFAOYSA-O	OJPYZWGULWNRSE	Organoheterocyclic compounds	Azoles	Tetrazoles	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128652
CCMSLIB00010076486	23964	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.70454	106700.0	0	0.681459	5	0.000488281	716.523	1	temp/spectra_filtered.mgf23964	1	PE(16:0/18:2); [M+H]+ C39H75N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	716.523	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	716.523	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076486
CCMSLIB00005749170	12113	spectra_filtered.mgf	MASSBANK.mgf	0.704025	72700.0	0	0.229324	7	9.15527e-05	399.228	1	temp/spectra_filtered.mgf12113	1	Massbank:PR301315 Mitragynine	ESI	qTof	Isolated	Massbank	Massbank	M+H	399.228	0.0	1	N/A	N/A	CC[C@@H]1CN2CCC3=C(NC4=C3C(OC)=CC=C4)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC	1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1	N/A	3	Positive	MASSBANK	399.228	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C23H30N2O4	LELBFTMXCIIKKX-QVRQZEMUSA-N	LELBFTMXCIIKKX	N/A	N/A	N/A	Tryptophan alkaloids	Corynanthe type	Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749170
CCMSLIB00012268452	2760	spectra_filtered.mgf	CMMC-REFRAME-POSITIVE-LIBRARY.mgf	0.702488	206500.0	0	6.38683	9	0.00149536	234.133	1	temp/spectra_filtered.mgf2760	1	Trefentanil	LC-ESI	Orbitrap	Commercial	Pieter C. Dorrestein	Nina Haoqi Zhao	[M+2H]+2	234.132	466.249	1	N/A	N/A	CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1	"""InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3"""	RJSCINHYBGMIFT-UHFFFAOYSA-N	1	Positive	PRIVATE-LIB	234.132	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C25H31FN6O2	RJSCINHYBGMIFT-UHFFFAOYSA-N	RJSCINHYBGMIFT	Organoheterocyclic compounds	Piperidines	Phenylpiperidines			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268452
CCMSLIB00010056551	24996	spectra_filtered.mgf	PNNL-LIPIDS-POSITIVE.mgf	0.701346	447000.0	0	0.844264	5	0.000549316	650.644	1	temp/spectra_filtered.mgf24996	1	Cer(d18:1/24:0); [M+H]+ C42H84N1O3	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M+H	650.645	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Positive	PNNL-LIPIDS-POSITIVE	650.645	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010056551