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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.
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BMC Plant Biology

ISSN: 1471-2229

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