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Table 2 Identification of compounds

From: Non-targeted metabolite profiling of citrus juices as a tool for variety discrimination and metabolite flow analysis

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]+       
  1. 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.