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
CCMSLIB00012867694	341	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.97962	49608.7	0	2.68397	9	0.000915527	341.108	-1	temp/spectra_filtered.mgf341	1	sucrose	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M-H]-	341.109	342.116	-1	N/A	N/A	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	CZMRCDWAGMRECN-UGDNZRGBSA-N	1	Negative	MSNLIB-NEGATIVE	341.109	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H22O11	CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012867694
CCMSLIB00004721591	188	spectra_filtered.mgf	MONA.mgf	0.96804	18057.6	0	4.76118	6	0.000747681	157.036	0	temp/spectra_filtered.mgf188	1	ALLANTOIN	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF028010	[M-H]-	157.037	0.0	1	N/A	N/A	N=C(O)NC1N=C(O)N=C1O	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)	N/A	3	negative	MONA	157.037	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C4H6N4O3	POJWUDADGALRAB-UHFFFAOYSA-N	POJWUDADGALRAB	Organoheterocyclic compounds	Azoles	Imidazoles				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721591
CCMSLIB00000578104	168	spectra_filtered.mgf	GNPS-EMBL-MCF.mgf	0.960918	76763.0	0	0.457067	7	0.00012207	267.073	-1	temp/spectra_filtered.mgf168	1	INOSINE	LC-ESI	Q-Exactive Plus	Commercial standard	Alexandrov Theodore	Prasad	M-H	267.073	268.081	0	58-63-9	6021	C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)	N/A	1	Negative	GNPS-EMBL-MCF	267.073	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:CCMSLIB00000578104
CCMSLIB00006680006	320	spectra_filtered.mgf	MONA.mgf	0.960544	8904.12	0	3.04184	10	0.0010376	341.108	-1	temp/spectra_filtered.mgf320	1	MALTOSE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038467	M-H	341.109	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	negative	MONA	341.109	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:CCMSLIB00006680006
CCMSLIB00003136226	41	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.958908	56054.1	0	2.46594	9	0.00183105	742.539	-1	temp/spectra_filtered.mgf41	1	Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14	ESI	HCD	Isolated	Data from Charles Ansong	Data deposited by alchemistmatt	M-H	742.537	0.0	1	7266537	N/A	N/A	N/A	N/A	3	Negative	GNPS-NIST14-MATCHES	742.537	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:CCMSLIB00003136226
CCMSLIB00006679354	71	spectra_filtered.mgf	MONA.mgf	0.956928	3042.78	0	2.52527	7	0.00038147	151.061	0	temp/spectra_filtered.mgf71	1	ARABITOL	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037791	M-H	151.061	0.0	1	N/A	N/A	C([C@@H](C([C@H](CO)O)O)O)O	"""InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1"""	N/A	3	negative	MONA	151.061	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C5H12O5	HEBKCHPVOIAQTA-IMJSIDKUSA-N	HEBKCHPVOIAQTA	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679354
CCMSLIB00003137341	101	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.945453	98858.0	0	3.44123	10	0.0015564	452.277	-1	temp/spectra_filtered.mgf101	1	Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14	ESI	qTof	Isolated	Data from Kevin Bush	Data deposited by fevargas	M-H	452.279	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	Negative	GNPS-NIST14-MATCHES	452.279	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:CCMSLIB00003137341
CCMSLIB00005761842	13	spectra_filtered.mgf	MASSBANK.mgf	0.9449	3500.0	0	1.64456	8	0.000335693	204.124	0	temp/spectra_filtered.mgf13	1	Massbank:LU085152 Panthenol	ESI	Hybrid FT	Isolated	Massbank	Massbank	M-H	204.124	0.0	1	81-13-0	N/A	CC(C)(CO)C(O)C(=O)NCCCO	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)	N/A	3	Negative	MASSBANK	204.124	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		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:CCMSLIB00005761842
CCMSLIB00006679633	121	spectra_filtered.mgf	MONA.mgf	0.944793	21410.7	0	1.9461	8	0.000473022	243.062	-1	temp/spectra_filtered.mgf121	1	URIDINE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038087	M-H	243.062	0.0	1	N/A	N/A	C1=CN([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)C(=O)N=C1O	"""InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1"""	N/A	3	negative	MONA	243.062	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESISA-N	DRTQHJPVMGBUCF	N/A	N/A	N/A	Nucleosides	Pyrimidine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679633
CCMSLIB00010060701	50	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.942238	13224.2	0	0.0	10	0.0	688.492	-1	temp/spectra_filtered.mgf50	1	PE(16:0/16:1); [M-H]- C37H71N1O8P1	LC-ESI	HCD; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	688.492	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	688.492	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:CCMSLIB00010060701
CCMSLIB00010102765	190	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.942129	7151.98	0	1.51516	6	0.000228882	151.061	0	temp/spectra_filtered.mgf190	1	xylitol CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M-H	151.061	0.0	1	N/A	N/A	OC[C@H](O)C(O)[C@H](O)CO	"""InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?"""	N/A	3	Negative	BERKELEY-LAB	151.061	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C5H12O5	HEBKCHPVOIAQTA-NGQZWQHPSA-N	HEBKCHPVOIAQTA	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102765
CCMSLIB00012345519	206	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.942109	128065.0	0	2.50974	11	0.000976562	389.108	-1	temp/spectra_filtered.mgf206	1	Deacetylasperulosidic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	389.109	390.116	1	N/A	N/A	O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1	ZVXWFPTVHBWJOU-YYFGDFGFSA-N	1	Negative	MSNLIB-NEGATIVE	389.109	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H22O11	ZVXWFPTVHBWJOU-YYFGDFGFSA-N	ZVXWFPTVHBWJOU	Lipids and lipid-like molecules	Prenol lipids	Terpene glycosides	Monoterpenoids	Iridoids monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345519
CCMSLIB00006678702	192	spectra_filtered.mgf	MONA.mgf	0.933697	23604.2	0	1.55309	6	0.000259399	167.021	-1	temp/spectra_filtered.mgf192	1	URIC ACID	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA037799	M-H	167.021	0.0	1	N/A	N/A	C12=C(N=C(N=C1NC(=N2)O)O)O	"""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	3	negative	MONA	167.021	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C5H4N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-N	LEHOTFFKMJEONL	Organoheterocyclic compounds	Imidazopyrimidines	Purines and purine derivatives			Alkaloids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678702
CCMSLIB00010102625	298	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.93226	53716.8	0	1.53767	12	0.000579834	377.085	-1	temp/spectra_filtered.mgf298	1	Palatinose CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+Cl	377.086	0.0	1	N/A	N/A	OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	"""InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1"""	N/A	3	Negative	BERKELEY-LAB	377.086	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H22O11	PVXPPJIGRGXGCY-TZLCEDOOSA-N	PVXPPJIGRGXGCY	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102625
CCMSLIB00012416270	128	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.929676	116009.0	0	2.47754	14	0.00106812	431.119	-1	temp/spectra_filtered.mgf128	1	Asperulosidic acid	ESI	Orbitrap	Isolated	Tomas Pluskal	Corinna Brungs	[M-H]-	431.12	432.127	1	N/A	N/A	CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1	DGDWCRWJRNMRKX-DILZHRMZSA-N	1	Negative	MSNLIB-NEGATIVE	431.12	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H24O12	DGDWCRWJRNMRKX-DILZHRMZSA-N	DGDWCRWJRNMRKX	Lipids and lipid-like molecules	Prenol lipids	Terpene glycosides	Monoterpenoids	Iridoids monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012416270
CCMSLIB00010106905	38	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.929644	37737.7	0	0.907401	6	0.000396729	437.214	0	temp/spectra_filtered.mgf38	1	D-pantothenic acid CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	2M-H	437.214	0.0	1	N/A	N/A	CC(C)(CO)C(O)C(O)=NCCC(=O)O	"""InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)"""	N/A	3	Negative	BERKELEY-LAB	437.214	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C9H17NO5	GHOKWGTUZJEAQD-UHFFFAOYSA-N	GHOKWGTUZJEAQD	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Fatty Acids and Conjugates	Branched fatty acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106905
CCMSLIB00010102811	218	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.928495	17617.8	0	3.45504	6	0.00062561	181.071	-1	temp/spectra_filtered.mgf218	1	D-Sorbitol CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M-H	181.072	0.0	1	N/A	N/A	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	"""InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1"""	N/A	3	Negative	BERKELEY-LAB	181.072	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N	FBPFZTCFMRRESA	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102811
CCMSLIB00006112639	222	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-NEG.mgf	0.927363	35483.4	0	4.04492	7	0.000732422	181.071	-1	temp/spectra_filtered.mgf222	1	Sorbitol - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M-H	181.072	0.0	1		N/A	C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1	N/A	1	Negative	BIRMINGHAM-UHPLC-MS-NEG	181.072	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N	FBPFZTCFMRRESA	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112639
CCMSLIB00010059880	88	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.924522	21076.0	0	0.765662	6	0.000366211	478.293	-1	temp/spectra_filtered.mgf88	1	PE(18:1/0:0); [M-H]- C23H45N1O7P1	LC-ESI	CID; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	478.293	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	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:CCMSLIB00010059880
CCMSLIB00012725656	357	spectra_filtered.mgf	LEAFBOT.mgf	0.92207	7911.31	0	3.3997	9	0.00115967	341.108	0	temp/spectra_filtered.mgf357	1	Gentiobiose	ESI	Orbitrap	Commercial	Kellogg	Josh Kellogg	M-H	341.109	342.116	-1	554-91-6	20056559	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-UDKQPYHCSA-N	N/A	1	Negative	LEAFBOT	341.109	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H22O11	AYRXSINWFIIFAE-UDKQPYHCSA-N	AYRXSINWFIIFAE	Lipids and lipid-like molecules	Fatty Acyls	Fatty acyl glycosides	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012725656
CCMSLIB00010059880	97	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.914195	34029.8	0	1.2123	6	0.000579834	478.294	-1	temp/spectra_filtered.mgf97	1	PE(18:1/0:0); [M-H]- C23H45N1O7P1	LC-ESI	CID; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	478.293	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	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:CCMSLIB00010059880
CCMSLIB00000578138	196	spectra_filtered.mgf	GNPS-EMBL-MCF.mgf	0.913444	15618.9	0	1.29823	6	0.000366211	282.084	-1	temp/spectra_filtered.mgf196	1	GUANOSINE	LC-ESI	Q-Exactive Plus	Commercial standard	Alexandrov Theodore	Prasad	M-H	282.084	283.092	0	118-00-3	6802	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)	N/A	1	Negative	GNPS-EMBL-MCF	282.084	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H13N5O5	NYHBQMYGNKIUIF-UHFFFAOYSA-N	NYHBQMYGNKIUIF	N/A	N/A	N/A	Nucleosides	Purine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578138
CCMSLIB00005720953	42	spectra_filtered.mgf	HCE-CELL-LYSATE-LIPIDS.mgf	0.912405	116378.0	0	1.10737	15	0.000793457	716.523	-1	temp/spectra_filtered.mgf42	1	(2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]phosphinic acid	LC-ESI	qTof	Lysate	O Laprevote	C-TAC	M-H	716.522	717.531	1	N/A	N/A	[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1	N/A	3	Negative	HCE-CELL-LYSATE-LIPIDS	716.522	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C39H76NO8P	BGGKMIPCFKMSNW-IEHWZJNJSA-N	BGGKMIPCFKMSNW	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphoethanolamines	Glycerophospholipids	Glycerophosphoethanolamines	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720953
CCMSLIB00006679996	228	spectra_filtered.mgf	MONA.mgf	0.909021	8612.89	0	3.1313	8	0.00106812	341.108	-1	temp/spectra_filtered.mgf228	1	SUCROSE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038468	M-H	341.109	0.0	1	N/A	N/A	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O	"""InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1"""	N/A	3	negative	MONA	341.109	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H22O11	CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679996
CCMSLIB00004712242	14	spectra_filtered.mgf	MONA.mgf	0.908799	8233.0	0	206.666	6	0.0605774	293.179	-1	temp/spectra_filtered.mgf14	1	(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF021179	[M-H]-	293.118	0.0	1	N/A	N/A	COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2)cc1	InChI=1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3/b9-3+,10-4+	N/A	3	negative	MONA	293.118	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze	Diarylheptanoids[Chemical Family]	C19H18O3	IOZVKDXPBWBUKY-LQIBPGRFSA-N	IOZVKDXPBWBUKY	Benzenoids	Phenol ethers	Anisoles	Diarylheptanoids	Linear diarylheptanoids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004712242
CCMSLIB00012867720	342	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.905197	1408520.0	0	0.946003	14	0.000366211	387.114	-1	temp/spectra_filtered.mgf342	1	sucrose	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+FA]-	387.114	342.116	-1	N/A	N/A	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	CZMRCDWAGMRECN-UGDNZRGBSA-N	1	Negative	MSNLIB-NEGATIVE	387.114	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H22O11	CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012867720
CCMSLIB00006112686	401	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-NEG.mgf	0.899855	17566.7	0	3.12919	8	0.000610352	195.05	-1	temp/spectra_filtered.mgf401	1	1726059 - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M-H	195.051	0.0	1		N/A	C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1	N/A	1	Negative	BIRMINGHAM-UHPLC-MS-NEG	195.051	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H12O7	RGHNJXZEOKUKBD-MGCNEYSASA-N	RGHNJXZEOKUKBD	Organic acids and derivatives	Hydroxy acids and derivatives	Medium-chain hydroxy acids and derivatives	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112686
CCMSLIB00012867698	287	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.899686	152530.0	0	1.6186	11	0.000610352	377.085	-1	temp/spectra_filtered.mgf287	1	sucrose	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+Cl]-	377.086	342.116	-1	N/A	N/A	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	CZMRCDWAGMRECN-UGDNZRGBSA-N	1	Negative	MSNLIB-NEGATIVE	377.086	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H22O11	CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012867698
CCMSLIB00005720996	10	spectra_filtered.mgf	HCE-CELL-LYSATE-LIPIDS.mgf	0.897242	16726.7	0	0.456304	13	0.000366211	802.56	-1	temp/spectra_filtered.mgf10	1	(2-{[3-(hexadecanoyloxy)-2-[octadeca-9.12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium	LC-ESI	qTof	Lysate	O Laprevote	C-TAC	M+Formate	802.56	757.562	1	17708-90-6	N/A	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC	InChI=1S/C42H80NO8P/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/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1	N/A	3	Negative	HCE-CELL-LYSATE-LIPIDS	802.56	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	JLPULHDHAOZNQI-ZTIMHPMXSA-N	JLPULHDHAOZNQI	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720996
CCMSLIB00006125235	84	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-NEG.mgf	0.891339	10755.9	0	4.01038	6	0.000778198	194.045	0	temp/spectra_filtered.mgf84	1	4-HYDROXY-BZ-GLY-OH - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M-H	194.046	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	Negative	BIRMINGHAM-UHPLC-MS-NEG	194.046	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:CCMSLIB00006125235
CCMSLIB00004712256	69	spectra_filtered.mgf	MONA.mgf	0.889192	7023.66	0	6.63236	7	0.00106812	161.045	0	temp/spectra_filtered.mgf69	1	Meglutol	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF021193	[M-H]-	161.046	0.0	1	N/A	N/A	CC(O)(CC(=O)O)CC(=O)O	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)	N/A	3	negative	MONA	161.046	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C6H10O5	NPOAOTPXWNWTSH-UHFFFAOYSA-N	NPOAOTPXWNWTSH	Lipids and lipid-like molecules	Fatty Acyls	Fatty acids and conjugates	Fatty Acids and Conjugates	Dicarboxylic acids	Fatty acids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004712256
CCMSLIB00012855566	118	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.887541	5372.98	0	3.06227	7	0.000854492	279.038	-1	temp/spectra_filtered.mgf118	1	uridine	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+Cl]-	279.039	244.07	-1	N/A	N/A	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1	DRTQHJPVMGBUCF-XVFCMESISA-N	1	Negative	MSNLIB-NEGATIVE	279.039	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESISA-N	DRTQHJPVMGBUCF	N/A	N/A	N/A	Nucleosides	Pyrimidine nucleos(t)ides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012855566
CCMSLIB00012330171	29	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.885489	21026.5	0	3.56268	6	0.000595093	167.034	-1	temp/spectra_filtered.mgf29	1	Homogentisic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	167.035	168.042	1	N/A	N/A	O=C(O)Cc1c(O)ccc(O)c1	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)	IGMNYECMUMZDDF-UHFFFAOYSA-N	1	Negative	MSNLIB-NEGATIVE	167.035	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H8O4	IGMNYECMUMZDDF-UHFFFAOYSA-N	IGMNYECMUMZDDF	Benzenoids	Benzene and substituted derivatives	Phenylacetic acids	Phenolic acids (C6-C1)	Simple phenolic acids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012330171
CCMSLIB00006123089	178	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-NEG.mgf	0.879871	14517.9	0	4.20833	7	0.000732422	174.04	-1	temp/spectra_filtered.mgf178	1	N-Acetyl-L-aspartic acid - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M-H	174.041	0.0	1		N/A	CC(=O)N[C@@H](CC(=O)O)C(=O)O	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1	N/A	1	Negative	BIRMINGHAM-UHPLC-MS-NEG	174.041	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H9NO5	OTCCIMWXFLJLIA-BYPYZUCNSA-N	OTCCIMWXFLJLIA	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123089
CCMSLIB00004716378	353	spectra_filtered.mgf	MONA.mgf	0.878737	5543.04	0	2.49264	12	0.000762939	306.076	0	temp/spectra_filtered.mgf353	1	Glutathione	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF025315	[M-H]-	306.077	0.0	1	N/A	N/A	N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1	N/A	3	negative	MONA	306.077	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C10H17N3O6S	RWSXRVCMGQZWBV-WDSKDSINSA-N	RWSXRVCMGQZWBV	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716378
CCMSLIB00010102464	324	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.875448	8069.0	0	1.78046	12	0.000671387	377.085	-1	temp/spectra_filtered.mgf324	1	maltose CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+Cl	377.086	0.0	1	N/A	N/A	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	"""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	Negative	BERKELEY-LAB	377.086	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:CCMSLIB00010102464
CCMSLIB00006680111	372	spectra_filtered.mgf	MONA.mgf	0.870831	9401.31	0	1.7589	14	0.00088501	503.161	-1	temp/spectra_filtered.mgf372	1	RAFFINOSE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038475	M-H	503.162	0.0	1	N/A	N/A	C([C@@H]1[C@@H]([C@@H]([C@H](C(OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@@]3(CO)[C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O1)O)O)O)O	"""InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1"""	N/A	3	negative	MONA	503.162	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H32O16	MUPFEKGTMRGPLJ-BQCSWRFHSA-N	MUPFEKGTMRGPLJ	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680111
CCMSLIB00012352668	391	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.867816	18501.3	0	0.34327	17	0.000244141	711.22	-1	temp/spectra_filtered.mgf391	1	maltotetraose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+FA]-	711.22	666.222	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	1	Negative	MSNLIB-NEGATIVE	711.22	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H42O21	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	LUEWUZLMQUOBSB	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352668
CCMSLIB00010081888	51	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.865249	21084.0	0	0.739305	9	0.000488281	660.461	-1	temp/spectra_filtered.mgf51	1	PE(14:0/16:1); [M-H]- C35H67N1O8P1	LC-ESI	CID; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	660.46	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	660.46	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:CCMSLIB00010081888
CCMSLIB00012352928	361	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.86238	39641.9	0	0.889131	16	0.000488281	549.167	-1	temp/spectra_filtered.mgf361	1	maltotriose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+FA]-	549.167	504.169	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1	FYGDTMLNYKFZSV-DZOUCCHMSA-N	1	Negative	MSNLIB-NEGATIVE	549.167	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H32O16	FYGDTMLNYKFZSV-DZOUCCHMSA-N	FYGDTMLNYKFZSV	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352928
CCMSLIB00010102689	382	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.862345	17624.0	0	1.69824	13	0.000854492	503.161	-1	temp/spectra_filtered.mgf382	1	RAFFINOSE CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M-H	503.162	0.0	1	N/A	N/A	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	"""InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1"""	N/A	3	Negative	BERKELEY-LAB	503.162	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H32O16	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	MUPFEKGTMRGPLJ	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102689
CCMSLIB00010061703	47	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.860227	5125.0	0	0.868819	9	0.000610352	702.508	-1	temp/spectra_filtered.mgf47	1	PE(15:0/18:1); [M-H]- C38H73N1O8P1	LC-ESI	CID; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	702.507	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	702.507	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:CCMSLIB00010061703
CCMSLIB00005777689	175	spectra_filtered.mgf	MASSBANK.mgf	0.860225	5369.96	0	1.00198	8	0.000610352	609.145	0	temp/spectra_filtered.mgf175	1	Massbank:FIO00597 Rutin	ESI	qTof	Isolated	Massbank	Massbank	M-H	609.146	0.0	1	153-18-4	N/A	c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O	1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1	N/A	3	Negative	MASSBANK	609.146	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C27H30O16	IKGXIBQEEMLURG-NVPNHPEKSA-N	IKGXIBQEEMLURG	Phenylpropanoids and polyketides	Flavonoids	Flavonoid glycosides	Flavonoids	Flavonols	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777689
CCMSLIB00006680006	303	spectra_filtered.mgf	MONA.mgf	0.852356	4408.44	0	3.04184	9	0.0010376	341.108	-1	temp/spectra_filtered.mgf303	1	MALTOSE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038467	M-H	341.109	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	negative	MONA	341.109	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:CCMSLIB00006680006
CCMSLIB00000578260	148	spectra_filtered.mgf	GNPS-EMBL-MCF.mgf	0.850355	11703.0	0	0.730256	6	0.000137329	188.056	0	temp/spectra_filtered.mgf148	1	N-ACETYL-DL-GLUTAMIC ACID	LC-ESI	Q-Exactive Plus	Commercial standard	Alexandrov Theodore	Prasad	M-H	188.056	189.064	0	1430871	185	O=C(N[C@H](C(=O)O)CCC(=O)O)C	InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1	N/A	1	Negative	GNPS-EMBL-MCF	188.056	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C7H11NO5	RFMMMVDNIPUKGG-YFKPBYRVSA-N	RFMMMVDNIPUKGG	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578260
CCMSLIB00010102823	358	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.845838	2435.0	0	2.4279	9	0.000915527	377.085	0	temp/spectra_filtered.mgf358	1	melibiose CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+Cl	377.086	0.0	1	N/A	N/A	OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	"""InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1"""	N/A	3	Negative	BERKELEY-LAB	377.086	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H22O11	DLRVVLDZNNYCBX-ABXHMFFYSA-N	DLRVVLDZNNYCBX	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102823
CCMSLIB00006716221	130	spectra_filtered.mgf	GNPS-LIBRARY.mgf	0.841141	206219.0	0	49.4247	9	0.0426636	863.247	-1	temp/spectra_filtered.mgf130	1	Emodin-8-glucoside	ESI	qTof	Commercial	lyuqiang	lijinlong	2M-H	863.204	432.106	-1	23313-21-5		CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1	N/A	1	Negative	GNPS-LIBRARY	863.204	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C21H20O10	HSWIRQIYASIOBE-JNHRPPPUSA-N	HSWIRQIYASIOBE	Benzenoids	Anthracenes	Anthraquinones	Polycyclic aromatic polyketides	Anthraquinones and anthrones	Polyketides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006716221
CCMSLIB00012326359	258	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.838746	11084.0	0	4.98061	6	0.000976562	196.072	0	temp/spectra_filtered.mgf258	1	N-Acetyl-L-histidine	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	196.073	197.08	1	N/A	N/A	CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1	KBOJOGQFRVVWBH-ZETCQYMHSA-N	1	Negative	MSNLIB-NEGATIVE	196.073	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C8H11N3O3	KBOJOGQFRVVWBH-ZETCQYMHSA-N	KBOJOGQFRVVWBH	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012326359
CCMSLIB00005746897	134	spectra_filtered.mgf	MASSBANK.mgf	0.836751	32402.7	0	2.22512	10	0.000946045	425.166	-1	temp/spectra_filtered.mgf134	1	Massbank:PR308942 Pentose-Hexose + C5H9	ESI	qTof	Isolated	Massbank	Massbank	M+HCOO	425.165	0.0	1	N/A	N/A	OC2COC(OCC1OC(OCC=C(C)C)C(O)C(O)C1(O))C(O)C2(O)	1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3	N/A	3	Negative	MASSBANK	425.165	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C16H28O10	NYSQQJIJJJAWCE-UHFFFAOYSA-N	NYSQQJIJJJAWCE	Lipids and lipid-like molecules	Fatty Acyls	Fatty acyl glycosides				mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746897
CCMSLIB00010102464	338	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.833003	8252.16	0	1.78046	12	0.000671387	377.085	-1	temp/spectra_filtered.mgf338	1	maltose CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+Cl	377.086	0.0	1	N/A	N/A	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	"""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	Negative	BERKELEY-LAB	377.086	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:CCMSLIB00010102464
CCMSLIB00000578104	180	spectra_filtered.mgf	GNPS-EMBL-MCF.mgf	0.806158	8712.0	0	2.3996	6	0.000640869	267.072	0	temp/spectra_filtered.mgf180	1	INOSINE	LC-ESI	Q-Exactive Plus	Commercial standard	Alexandrov Theodore	Prasad	M-H	267.073	268.081	0	58-63-9	6021	C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)	N/A	1	Negative	GNPS-EMBL-MCF	267.073	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:CCMSLIB00000578104
CCMSLIB00012352928	384	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.800184	58189.0	0	0.555707	16	0.000305176	549.167	-1	temp/spectra_filtered.mgf384	1	maltotriose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+FA]-	549.167	504.169	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1	FYGDTMLNYKFZSV-DZOUCCHMSA-N	1	Negative	MSNLIB-NEGATIVE	549.167	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H32O16	FYGDTMLNYKFZSV-DZOUCCHMSA-N	FYGDTMLNYKFZSV	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352928
CCMSLIB00004694531	195	spectra_filtered.mgf	MONA.mgf	0.787777	3915.0	0	4.65842	6	0.000946045	203.082	0	temp/spectra_filtered.mgf195	1	TRYPTOPHAN	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF003468	[M-H]-	203.083	0.0	1	N/A	N/A	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	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	negative	MONA	203.083	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:CCMSLIB00004694531
CCMSLIB00010102823	351	spectra_filtered.mgf	BERKELEY-LAB.mgf	0.783159	2816.0	0	2.02325	8	0.000762939	377.085	-1	temp/spectra_filtered.mgf351	1	melibiose CollisionEnergy:102040	LC-ESI	Orbitrap	Commercial	Trent Northen	JGI	M+Cl	377.086	0.0	1	N/A	N/A	OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	"""InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1"""	N/A	3	Negative	BERKELEY-LAB	377.086	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H22O11	DLRVVLDZNNYCBX-ABXHMFFYSA-N	DLRVVLDZNNYCBX	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102823
CCMSLIB00010062186	171	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.780086	23998.1	0	0.0	11	0.0	595.288	-1	temp/spectra_filtered.mgf171	1	PI(18:2/0:0); [M-H]- C27H48O12P1	LC-ESI	CID; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	595.288	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	595.288	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:CCMSLIB00010062186
CCMSLIB00012352928	371	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.750515	76568.0	0	0.555707	15	0.000305176	549.167	-1	temp/spectra_filtered.mgf371	1	maltotriose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+FA]-	549.167	504.169	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1	FYGDTMLNYKFZSV-DZOUCCHMSA-N	1	Negative	MSNLIB-NEGATIVE	549.167	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H32O16	FYGDTMLNYKFZSV-DZOUCCHMSA-N	FYGDTMLNYKFZSV	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352928
CCMSLIB00005739153	66	spectra_filtered.mgf	MASSBANK.mgf	0.749746	3811.0	0	1.50878	7	0.000854492	566.346	-1	temp/spectra_filtered.mgf66	1	Massbank:PR309160 LPC 18:1	ESI	qTof	Isolated	Massbank	Massbank	M+HCOO	566.345	0.0	1	N/A	N/A	O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC	1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3	N/A	3	Negative	MASSBANK	566.345	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		N/A	YAMUFBLWGFFICM-UHFFFAOYSA-N	YAMUFBLWGFFICM	Lipids and lipid-like molecules	Glycerophospholipids	Glycerophosphocholines	N/A	N/A	N/A	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739153
CCMSLIB00006679996	284	spectra_filtered.mgf	MONA.mgf	0.741809	4385.5	0	2.68397	8	0.000915527	341.108	-1	temp/spectra_filtered.mgf284	1	SUCROSE	ESI	Orbitrap	isolated	MoNA	MoNA:MoNA038468	M-H	341.109	0.0	1	N/A	N/A	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O	"""InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1"""	N/A	3	negative	MONA	341.109	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C12H22O11	CZMRCDWAGMRECN-UGDNZRGBSA-N	CZMRCDWAGMRECN	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679996
CCMSLIB00004694796	116	spectra_filtered.mgf	MONA.mgf	0.727682	9439.15	0	125.901	9	0.0376587	299.076	-1	temp/spectra_filtered.mgf116	1	rhodioloside	N/A	ESI-QFT	isolated	MoNA	MoNA:VF-NPL-QEHF003733	[M-H]-	299.114	0.0	1	N/A	N/A	OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1	N/A	3	negative	MONA	299.114	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C14H20O7	ILRCGYURZSFMEG-RKQHYHRCSA-N	ILRCGYURZSFMEG	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Phenylethanoids (C6-C2)	Phenylethanoids	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004694796
CCMSLIB00012859217	390	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.724614	19397.9	0	1.68373	6	0.000259399	154.062	-1	temp/spectra_filtered.mgf390	1	L-histidine	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M-H]-	154.062	155.069	-1	N/A	N/A	N[C@@H](Cc1cnc[nH]1)C(=O)O	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1	HNDVDQJCIGZPNO-YFKPBYRVSA-N	1	Negative	MSNLIB-NEGATIVE	154.062	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H9N3O2	HNDVDQJCIGZPNO-YFKPBYRVSA-N	HNDVDQJCIGZPNO	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Aminoacids	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012859217
CCMSLIB00011428009	322	spectra_filtered.mgf	LEAFBOT.mgf	0.722857	65000.9	0	0.357336	11	0.000244141	683.225	-1	temp/spectra_filtered.mgf322	1	PALATINOSE	ESI	Orbitrap	Commercial	Cech	Vicky Anderson	2M-H	683.225	342.116	-1	13718-94-0	N/A	C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O	"""InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2"""	N/A	1	Negative	LEAFBOT	683.225	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H22O11	PVXPPJIGRGXGCY-UHFFFAOYSA-N	PVXPPJIGRGXGCY	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011428009
CCMSLIB00012345519	153	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.722541	1404.0	0	2.74503	10	0.00106812	389.108	0	temp/spectra_filtered.mgf153	1	Deacetylasperulosidic acid	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	389.109	390.116	1	N/A	N/A	O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1	ZVXWFPTVHBWJOU-YYFGDFGFSA-N	1	Negative	MSNLIB-NEGATIVE	389.109	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C16H22O11	ZVXWFPTVHBWJOU-YYFGDFGFSA-N	ZVXWFPTVHBWJOU	Lipids and lipid-like molecules	Prenol lipids	Terpene glycosides	Monoterpenoids	Iridoids monoterpenoids	Terpenoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012345519
CCMSLIB00011428009	308	spectra_filtered.mgf	LEAFBOT.mgf	0.719242	12884.9	0	0.357336	10	0.000244141	683.225	-1	temp/spectra_filtered.mgf308	1	PALATINOSE	ESI	Orbitrap	Commercial	Cech	Vicky Anderson	2M-H	683.225	342.116	-1	13718-94-0	N/A	C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O	"""InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2"""	N/A	1	Negative	LEAFBOT	683.225	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H22O11	PVXPPJIGRGXGCY-UHFFFAOYSA-N	PVXPPJIGRGXGCY	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011428009
CCMSLIB00006112686	406	spectra_filtered.mgf	BIRMINGHAM-UHPLC-MS-NEG.mgf	0.718177	4289.1	0	2.81627	8	0.000549316	195.05	0	temp/spectra_filtered.mgf406	1	1726059 - 40.0 eV	ESI	Orbitrap	Isolated	PI	Data Collector	M-H	195.051	0.0	1		N/A	C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1	N/A	1	Negative	BIRMINGHAM-UHPLC-MS-NEG	195.051	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C6H12O7	RGHNJXZEOKUKBD-MGCNEYSASA-N	RGHNJXZEOKUKBD	Organic acids and derivatives	Hydroxy acids and derivatives	Medium-chain hydroxy acids and derivatives	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112686
CCMSLIB00010059800	99	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.710435	26847.3	0	0.745551	7	0.000335693	450.262	-1	temp/spectra_filtered.mgf99	1	PE(16:1/0:0); [M-H]- C21H41N1O7P1	LC-ESI	HCD; Lumos	Commercial	Thomas Metz	Thomas Metz	M-H	450.262	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	450.262	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:CCMSLIB00010059800
CCMSLIB00012413488	157	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.709485	46900.5	0	0.681026	6	0.000152588	224.056	-1	temp/spectra_filtered.mgf157	1	Madurastatin B2	ESI	Orbitrap	Isolated	Tomas Pluskal	Corinna Brungs	[M-H]-	224.056	225.064	1	N/A	N/A	O=C(N[C@H](CO)C(=O)O)c1ccccc1O	InChI=1S/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/t7-/m1/s1	SAEFXOJAEDXDBM-SSDOTTSWSA-N	1	Negative	MSNLIB-NEGATIVE	224.056	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C10H11NO5	SAEFXOJAEDXDBM-SSDOTTSWSA-N	SAEFXOJAEDXDBM	Benzenoids	Benzene and substituted derivatives	Benzoic acids and derivatives	Small peptides	Dipeptides	Amino acids and Peptides	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012413488
CCMSLIB00012354266	365	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.705907	10793.6	0	2.89714	7	0.000976562	337.077	-1	temp/spectra_filtered.mgf365	1	129499-78-1	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	337.078	338.085	1	N/A	N/A	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1	MLSJBGYKDYSOAE-DCWMUDTNSA-N	1	Negative	MSNLIB-NEGATIVE	337.078	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H18O11	MLSJBGYKDYSOAE-DCWMUDTNSA-N	MLSJBGYKDYSOAE	Lipids and lipid-like molecules	Fatty Acyls	Fatty acyl glycosides	Saccharides	Monosaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012354266
CCMSLIB00010074856	170	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.691642	16966.8	0	0.613106	10	0.000366211	597.304	-1	temp/spectra_filtered.mgf170	1	PI(18:1/0:0); [M-H]- C27H50O12P1	LC-ESI	CID; Velos	Commercial	Thomas Metz	Thomas Metz	M-H	597.304	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	597.304	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:CCMSLIB00010074856
CCMSLIB00012352657	388	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.687968	11365.9	0	1.00928	6	0.000671387	665.214	-1	temp/spectra_filtered.mgf388	1	maltotetraose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	665.215	666.222	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	1	Negative	MSNLIB-NEGATIVE	665.215	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H42O21	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	LUEWUZLMQUOBSB	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352657
CCMSLIB00003139527	154	spectra_filtered.mgf	GNPS-NIST14-MATCHES.mgf	0.686818	4982.68	0	1.09551	6	0.000198364	181.071	0	temp/spectra_filtered.mgf154	1	Spectral Match to Dulcitol from NIST14	ESI	QqQ	Isolated	Data from Sambles	Data deposited by rsilva	M-H	181.071	0.0	1	608662	N/A	N/A	N/A	N/A	3	Negative	GNPS-NIST14-MATCHES	181.071	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:CCMSLIB00003139527
CCMSLIB00012309517	369	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.685535	7074.6	0	0.452835	11	0.000244141	539.138	-1	temp/spectra_filtered.mgf369	1	Melezitose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+Cl]-	539.138	504.169	1	N/A	N/A	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1	QWIZNVHXZXRPDR-WSCXOGSTSA-N	1	Negative	MSNLIB-NEGATIVE	539.138	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C18H32O16	QWIZNVHXZXRPDR-WSCXOGSTSA-N	QWIZNVHXZXRPDR	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012309517
CCMSLIB00000222192	363	spectra_filtered.mgf	RESPECT.mgf	0.685452	4199.61	0	0.0	12	0.0	503.161	0	temp/spectra_filtered.mgf363	1	ReSpect:PT205480 Maltotriose|Amylotriose|alpha-1,4-Glucotriose|Triomaltose|O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose|(Glc(alpha1-4)Glc(alpha1-4)Glc)|(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy	ESI	LC-Q-TOF/MS	Isolated	Putative ReSpect Match	ReSpect	[M+H]	503.161	0.0	1	1109-28-0	N/A	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1	N/A	3	Positive	RESPECT	503.161	UPDATE-SINGLE-ANNOTATED-BRONZE	Bronze		C18H32O16	FYGDTMLNYKFZSV-UHFFFAOYSA-N	FYGDTMLNYKFZSV	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Disaccharides|Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222192
CCMSLIB00012352657	394	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.675114	6280.64	0	0.825773	6	0.000549316	665.214	0	temp/spectra_filtered.mgf394	1	maltotetraose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	665.215	666.222	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	1	Negative	MSNLIB-NEGATIVE	665.215	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H42O21	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	LUEWUZLMQUOBSB	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352657
CCMSLIB00010059800	98	spectra_filtered.mgf	PNNL-LIPIDS-NEGATIVE.mgf	0.657507	38309.2	0	1.69443	7	0.000762939	450.263	-1	temp/spectra_filtered.mgf98	1	PE(16:1/0:0); [M-H]- C21H41N1O7P1	LC-ESI	HCD; Lumos	Commercial	Thomas Metz	Thomas Metz	M-H	450.262	0.0	1	N/A	N/A	N/A	N/A	N/A	1	Negative	PNNL-LIPIDS-NEGATIVE	450.262	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:CCMSLIB00010059800
CCMSLIB00012352657	392	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.610814	4234.93	0	0.550515	6	0.000366211	665.215	0	temp/spectra_filtered.mgf392	1	maltotetraose	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M-H]-	665.215	666.222	1	N/A	N/A	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	1	Negative	MSNLIB-NEGATIVE	665.215	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C24H42O21	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	LUEWUZLMQUOBSB	Organic oxygen compounds	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	Saccharides	Polysaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012352657
CCMSLIB00012370181	229	spectra_filtered.mgf	MSNLIB-POSITIVE.mgf	0.602909	476670.0	0	79.9802	6	0.0332031	415.109	-1	temp/spectra_filtered.mgf229	1	CHEMBL1513915	ESI	Orbitrap	Crude	Tomas Pluskal	Corinna Brungs	[M+H]+	415.142	414.135	1	N/A	N/A	CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc(C)c(Cl)cc1	InChI=1S/C22H23ClN2O4/c1-3-28-22(27)20(11-15-12-24-19-7-5-4-6-17(15)19)25-21(26)13-29-16-8-9-18(23)14(2)10-16/h4-10,12,20,24H,3,11,13H2,1-2H3,(H,25,26)	UZLVUDITSQQQCS-UHFFFAOYSA-N	1	Positive	MSNLIB-POSITIVE	415.142	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C22H23ClN2O4	UZLVUDITSQQQCS-UHFFFAOYSA-N	UZLVUDITSQQQCS	Organic acids and derivatives	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	Small peptides	Dipeptides	Shikimates and Phenylpropanoids	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012370181
CCMSLIB00012859839	133	spectra_filtered.mgf	MSNLIB-NEGATIVE.mgf	0.602419	2591.0	0	156.814	7	0.0594482	379.16	-1	temp/spectra_filtered.mgf133	1	lactitol	ESI	Orbitrap	Commercial	Tomas Pluskal	Corinna Brungs	[M+Cl]-	379.101	344.132	-1	N/A	N/A	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO	InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1	VQHSOMBJVWLPSR-JVCRWLNRSA-N	1	Negative	MSNLIB-NEGATIVE	379.101	UPDATE-SINGLE-ANNOTATED-GOLD	Gold		C12H24O11	VQHSOMBJVWLPSR-JVCRWLNRSA-N	VQHSOMBJVWLPSR	Lipids and lipid-like molecules	Fatty Acyls	Fatty acyl glycosides	Saccharides	Disaccharides	Carbohydrates	mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012859839