accession	smiles	monoisotopic.mass	ms.mode	peak.mztheo	peak.relative.intensity	chrom.col.id	chrom.rt	formula	name	inchi	inchikey	cas.id	chebi.id	kegg.compound.id
BS003495	1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3OC)O)O	284.0685	neg	283.0626	100	Waters Acquity BEH C18 1.7um x 2.1 x 150 mm	875.4	C16H12O5	5,7-Dihydroxy-2'-methoxyflavone	InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3	SWYVZKGICYEZDR-UHFFFAOYSA-N	10458-35-2		
BS003495	1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3OC)O)O	284.0685	neg	268.0382	3	Waters Acquity BEH C18 1.7um x 2.1 x 150 mm	875.4	C16H12O5	5,7-Dihydroxy-2'-methoxyflavone	InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3	SWYVZKGICYEZDR-UHFFFAOYSA-N	10458-35-2		
TY000021	OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]	822.40379	neg	821.3965	100	Waters Atlantis T3 (2.1 x 150 mm, 5 um)	737.099	C42H62O16	Glycyrrhizic acid	InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1	LPLVUJXQOOQHMX-QWBHMCJMSA-N	1405-86-3		
KNA00776	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N	283.091669	neg	282.083871	100	TOSOH TSKgel ODS-100V  5um Part no. 21456	329.85108	C10H13N5O5	Guanosine	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1		118-00-3	16750	C00387
KNA00776	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N	283.091669	neg	150.041965	56	TOSOH TSKgel ODS-100V  5um Part no. 21456	329.85108	C10H13N5O5	Guanosine	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1		118-00-3	16750	C00387
KNA00776	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N	283.091669	neg	133.015586	5	TOSOH TSKgel ODS-100V  5um Part no. 21456	329.85108	C10H13N5O5	Guanosine	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1		118-00-3	16750	C00387
KNA00596	Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1	347.06308	neg	346.054414	100	TOSOH TSKgel ODS-100V  5um Part no. 21456	532.0656	C10H14N5O7P	AMP	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1		61-19-8	16027	C00020
KNA00596	Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1	347.06308	neg	306.076742	24	TOSOH TSKgel ODS-100V  5um Part no. 21456	532.0656	C10H14N5O7P	AMP	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1		61-19-8	16027	C00020
KNA00596	Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1	347.06308	neg	272.088771	7	TOSOH TSKgel ODS-100V  5um Part no. 21456	532.0656	C10H14N5O7P	AMP	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1		61-19-8	16027	C00020
KNA00596	Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1	347.06308	neg	134.047448	7	TOSOH TSKgel ODS-100V  5um Part no. 21456	532.0656	C10H14N5O7P	AMP	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1		61-19-8	16027	C00020
