. 2015 Feb 5;15:38. doi: 10.1186/s12870-015-0430-8

Table 2.

Identification of compounds

Compound	ESI +	annotation positive	ESI -	annotation negative	Rt (min)	Rt (s)	annotation level	ChEBI code
Abscisic acid and derivatives
Dihydrophaseic acid glycosil ester (DPAGE)	247.1445	[M+H-H₂O]⁺	443.1941	[M-H]⁻	4.15	249.3	2, 3 [23]
	265.1483	[M+H-Glucose]⁺	479.1836	[M+Cl]⁻
	467.2023	[M+Na]⁺	489.1993	[M+HCOOH]⁻
	483.1752	[M+K]⁺
Phaseic acid glycosyl ester (PAGE)	247.1447	[M+H-Glucose-H₂O]⁺	442.1841	[M-H]⁻	5.83	350.0	1, 3
	467.2059	[M+Na]⁺
	483.1753	[M+K]⁺
Dihydrophaseic acid (DPA)	265.1454	[M+H-H₂O]⁺	281.1455	[M-H]⁻	8.46	507.6	2, 3 [23]	CHEBI:23757
	247.1357	[M+H-2 × H₂O]⁺
	305.1456	[M+Na]⁺
Abscisic acid glycosyl ester (ABAGE)	229.1329	[M+H-H₂O]⁺	425.1833	[M-H]⁻	10.26	615.6	1	CHEBI:62436
	247.1379	[M+H-Glucose]⁺	471.1915	[M-H+HCOOH]⁻
	265.1528	[M+H-Hexose]⁺	263.1404	[M-Hexose]⁻
	449.1775	[M+Na]⁺
	465.1740	[M+K]⁺
Phaseic acid (PA)	247.1357	[M+H-2 × H₂O]⁺	279.1400	[M-H]⁻	11.56	693.6	1	CHEBI:28205
	265.1490	[M+H-H₂O]⁺
	229.1490	[M+H-3 × H₂O]⁺
Abscisic acid (ABA)	247.1385	[M+H-H₂O]⁺	263.1374	[M-H]⁻	12.52	751.2	1	CHEBI:2365
	303.1071	[M+K]⁺
	265.1495	[M+H]⁺
	328.1577	[M+Na+CH₃CN]⁺
Limonoids and glycosides
Limonin glycoside	471.2049	[M+H-Glucose]⁺	649.2438	[M-H]⁻	10.20	612.0	2, 3 [24]	CHEBI:16063
	673.2702	[M+Na]⁺
	689.2392	[M+K]⁺
	489.2241	[M+H-Hexose]⁺
Deacetyl Nomilinic acid glycoside	nd		669.2733	[M-H]⁻	10.55	633.0	2, 3 [24]
Limonin A-ring lactone*	471.2007	[M+H-H₂O]⁺	487.1945	[M-H]⁻	10.93	655.8	2, 3 [24]	CHEBI:16226
Deacetyl Nomilin glycoside	nd		651.2624	[M-H]⁻	11.08		2, 3 [24]
Nomilinic acid glucoside	nd		711.2627	[M-H]⁻	11.82	709.2	2, 3 [24]
Nomilin glycoside	515.2332	[M+H-Glucose]⁺	693.2737	[M-H-H₂O]⁻	11.87	712.2	2, 3 [24]
	533.2402	[M+H-Hexose]⁺	711.2837	[M-H]⁻
	455.2494	[M+H-CH4O]⁺
	695.2495	[M+H]⁺
	487.2391	[M+H-CO]⁺
	419.2000	[M+H-2xH₂O]⁺
Obacunone glycoside	531.3160	[M+H-C₄H₈O₃]⁺	633.2513	[M-H]⁻	12.25	735.0	2, 3 [24]
	455.2069	[M+H-Glucose]⁺
Nomilin A-ring lactone*	533.2700	[M+H-H₂O]⁺	531.2330	[M-H]⁻	14.75	885.0	2, 3 [24]
Limonin	471.2031	[M+H]⁺	515.1922	[M+HCOOH]⁻	16.60	996.0	1
	427.2233	[M-CO₂]⁺	469.1904	[M-H]⁻
	512.2452	[M+CH₃CN]⁺	505.1670	[M+Cl]⁻
Nomilin	515.2448	[M+H]⁺	513.2211	[M-H]⁻	17.50	1050.0	2, 3 [24]
	455.2251	[M+H-C₂H₄O₂]⁺
Obacunone	nd		453.2200	[M-H]⁻	21.38	1282.8	2, 3 [24]
Flavonoids
Eriodictyol 7-O rutinoside	595.1725	[M+H]⁺	593.1387	[M-H]⁻	8.92	535.2	2, 3 [25]
	451.0975	[M+H-Deoxyhexose]⁺	449.1096	[M-H-Deoxyhexose]⁻
	289.0905	[M+H-Hexose-Deoxyhexose]⁺
Rutin	611.1700	[M+H]⁺	609.1772	[M-H]⁻	10.25	615.0	1	CHEBI:28527
	449.1563	[M+H-Hexose]⁺
	303.0947	[M+H-Hexose-Deoxyhexose]⁺
Narirutin	581.1946	[M+H]⁺	579.1660	[M-H]⁻	10.82	649.2	1	CHEBI:28705
	419.1390	[M+H-Hexose]⁺	615.1440	[M+Cl]⁻
	273.0783	[M+H-Hexose-Deoxyhexose]⁺	271.0668	[M-H-Hexose-Deoxyhexose]⁻
	435.1369	[M+H-Deoxyhexose]⁺
	401.1318	[M+H-Glucose]⁺
	603.1908	[M+Na]⁺
Isorhamnetin-3-O-rutinoside	625.1985	[M+H]⁺	623.1828	[M-H]⁻	10.86	651.6	2, 3 [25]
	317.0667	[M+H-Rutinose]⁺
	479.1347	[M+H-Deoxyhexose]⁺
Naringin	581.1829	[M+H]⁺	579.1614	[M-H]⁻	11.14	668.4	1	CHEBI:28819
	435.1303	[M-Hexose]⁺
	419.1327	[M-Hexose-H₂O]⁺
	273.0775	[M+H]⁺
Hesperidin	611.1993	[M+H]⁺	609.1722	[M-H]⁻	11.27	676.2	1	CHEBI:28775
	449.1449	[M-Hexose]⁺	301.0767	[M-Hexose-Deoxyhexose]⁻
	303.0947	[M-Hexose-Deoxyhexose]⁺	279.1298
	495.1524	[M+H-C₅H₈O₃]⁺
Neohesperidin	611.2115	[M+H]⁺	609.1772	[M-H]⁻	11.53	691.8	2, 3 [25]	CHEBI:59016
	449.1539	[M-Hexose]⁺
	303.0948	[M-Hexose-Deoxyhexose]⁺
Kaempferol Deoxyhexoside Hexoside #1	595.1475	[M+H]⁺	593.1871	[M-H]⁻	12.93	775.8	2, 3 [25]
	433.1568	[M+H-Hexose]⁺	639.1884	[M+HCOOH]⁻
	287.1010	[M+H-Hexose-Deoxyhexose]⁺
Kaempferol Deoxyhexoside Hexoside #2	287.0959	[M+H-Deoxyhexose-Hexose]⁺	593.1887	[M-H]⁻	13.20	792.0	2, 3 [25]
	595.2134	[M+H]⁺	639.1846	[M+HCOOH]⁻
	433.1555	[M-Hexose]⁺
	449.1511	[M-Deoxyhexose]⁺
Tangeretin #1	373.1397	[M+H]⁺	nd		15.04	902.4	3	CHEBI:9400
	436.1960	[M+NaCH₂CN]⁺
Tangeretin #2	373.1397	[M+H]⁺	nd		15.93	955.8	3	CHEBI:9400
	436.1960	[M+NaCH₂CN]⁺
	411.1044	[M+K]⁺
	395.1297	[M+Na]⁺
Tangeritin #3	373.1397	[M+H]⁺	nd		18.14	1088.4	3	CHEBI:9400
	436.1960	[M+NaCH₂CN]⁺
	411.1044	[M+K]⁺
	395.1297	[M+Na]⁺
Miscellaneous compounds
Phenylalanine	166.0693	[M+H]⁺	nd		2.10	126.0	1	CHEBI:17295
	120.0588	[M+H-NH₃]⁺
Tryptophan	205.1006	[M+H]⁺	nd		4.56	273.6	1	CHEBI:16828
	188.0719	[M+H-NH₃]⁺
	144.0951	[M+H-NH₃-CO₂]⁺
Ferulic acid hexoside	379.1035	[M+Na]⁺	355.0981	[M-H]⁻	8.10	486.0	1, 3
	177.0488	[M+H-Hexose-H₂O]⁺
	195.0595	[M+H-Hexose]⁺
	395.0840	[M+K]⁺

Annotation level: 1) co-injected with pure standards, 2) annotated matching published data and mass spectral results and 3) annotation made based on mass spectral data, *) tentatively annotated and nd) not determined. m/z values in bold are quantifier ions.