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Table 2 The ionic molecular formulae of the ginseng extract compounds

From: Simultaneous molecular formula determinations of natural compounds in a plant extract using 15 T Fourier transform ion cyclotron resonance mass spectrometry

Molecular formula

m/z

Error (ppm)

Molecular formula

m/z

Error (ppm)

Molecular formula

m/z

Error (ppm)

Molecular formula

m/z

Error (ppm)

 

Observed

Theoretical

  

Observed

Theoretical

  

Observed

Theoretical

  

Observed

Theoretical

 

[C16H22O4Na]+

301.14103

301.14103

0.0

[C22H26O8Na]+

441.15193

441.15199

0.1

[C36H61O9]+

637.43120

637.43101

0.3

[C42H74NO12]+

784.52052

784.52055

0.0

[C15H28NO5]+

302.19631

302.19620

0.4

[C30H49O2]+

441.37264

441.37271

0.2

[C36H63O9]+

639.44671

639.44666

0.1

[C42H73O13]+

785.50453

785.50457

0.0

[C22H39]+

303.30465

303.30463

0.1

[C30H51O2]+

443.38829

443.38836

0.1

[C38H43O9]+

643.29022

643.29016

0.1

[C42H55N4O11]+

791.38649

791.38619

0.4

[C12H21O9]+

309.11801

309.11801

0.0

[C21H19O11]+

447.09215

447.09219

0.1

[C36H60O8Na]+

643.41806

643.41804

0.1

[C39H65N6O11]+

793.47102

793.47058

0.5

[C20H40NO]+

310.31043

310.31044

0.0

[C30H49O3]+

457.36756

457.36762

0.1

[C42H83N2O2]+

647.64493

647.64493

0.0

[C42H71O14]+

799.48393

799.48383

0.1

[C16H30NO5]+

316.21188

316.21185

0.1

[C30H51O3]+

459.38323

459.38327

0.1

[C36H63O10]+

655.44161

655.44157

0.0

[C42H73O14]+

801.49969

801.49948

0.3

[C22H41O]+

321.31517

321.31519

0.1

[C21H18O11Na]+

469.07406

469.07413

0.2

[C40H35N8O2]+

659.28748

659.28775

0.4

[C42H70O13Na]+

805.47108

805.47086

0.3

[C12H21O10]+

325.11288

325.11292

0.1

[C30H51O4]+

475.37820

475.37819

0.0

[C36H60O9Na]+

659.41305

659.41295

0.0

[C42H55N4O12]+

807.38148

807.38110

0.5

[C23H42N]+

332.33115

332.33118

0.1

[C36H53O3]+

533.39895

533.39892

0.1

[C38H45O10]+

661.30079

661.30072

0.1

[C42H72O13Na]+

807.48670

807.48651

0.2

[C22H42NO]+

336.32600

336.32609

0.3

[C31H58NO6]+

540.42580

540.42587

0.1

[C36H62O9Na]+

661.42878

661.42860

0.3

[C42H70O14Na]+

821.46595

821.46578

0.2

[C22H44NO] +

338.34169

338.34174

0.2

[C24H47O13]+

543.30113

543.30112

0.0

[C38H42O9Na]+

665.27219

665.27210

0.1

[C42H72O14Na]+

823.48149

823.48143

0.1

[C19H22O5Na] +

353.13599

353.13594

0.1

[C33H54NO5]+

544.39968

544.33965

0.0

[C44H87N2O2]+

675.67620

675.67621

0.0

[C47H58N6O6Na]+

825.43096

825.43100

0.1

[C42H48N12]2+

360.20570

360.20570

0.0

[C29H56NO8]+

546.40007

546.40004

0.1

[C35H64O11Na]+

683.43424

683.43408

0.2

[C47H79O17]+

915.53129

915.53118

0.1

[C22H43NONa] +

360.32366

360.32369

0.1

[C36H55O4]+

551.40959

551.40949

0.1

[C43H50N6O2Na]+

705.38859

705.38875

0.2

[C47H81O17]+

917.54683

917.54683

0.0

[C25H46N]+

360.36240

360.36248

0.2

[C36H57O5]+

569.42005

569.42005

0.0

[C35H63O14]+

707.42166

707.42123

0.5

[C48H81O17]+

929.54693

929.54683

0.1

[C24H48NO]+

366.37299

366.37304

0.1

[C31H57O9]+

573.39975

573.39971

0.1

[C49H67NONa]+

708.51151

708.51149

0.0

[C47H81O18]+

933.54187

933.54174

0.1

[C26H39O]+

367.29946

367.29954

0.2

[C35H57O6]+

573.41510

573.41497

0.2

[C33H37N8O11]+

721.25781

721.25763

0.3

[C47H80O17Na]+

939.52883

939.52877

0.1

[C26H41O2]+

385.31000

385.31011

0.3

[C29H49N2O10]+

585.33817

585.33817

0.0

[C37H68O12Na]+

727.46038

727.46030

0.1

[C48H83O18]+

947.55748

947.55739

0.1

[C22H27O6]+

387.18015

387.18022

0.2

[C36H57O6]+

585.41504

585.41497

0.0

[C42H67O10]+

731.47294

731.47287

0.1

[C47H80O18Na]+

955.52387

955.52369

0.2

[C24H39O4]+

391.28424

391.28429

0.1

[C36H59O6]+

587.43069

587.43062

0.1

[C41H69O11]+

737.48366

737.48344

0.3

[C48H83O19]+

963.55260

963.55231

0.3

[C60H58O2]2+

405.22149

405.22129

0.5

[C40H62NO2]+

588.47751

588.47751

0.0

[C42H67O11]+

747.46772

747.46779

0.1

[C48H80O18Na]+

967.52385

967.52369

0.2

[C30H45]+

405.35153

405.35158

0.1

[C31H60NO9]+

590.42630

590.42626

0.1

[C42H69O11]+

749.48341

749.48344

0.0

[C48H82O18Na]+

969.53944

969.53934

0.1

[C30H47]+

407.36722

407.36723

0.0

[C35H59O7]+

591.42553

591.42553

0.0

[C41H67O12]+

751.46265

751.46270

0.1

[C43H76N6O17Na]+

971.51569

971.51592

0.2

[C22H26O6Na]+

409.16212

409.16216

0.1

[C37H57O6]+

597.41497

597.41497

0.0

[C41H69O12]+

753.47851

753.47835

0.2

[C50H89N5O12Na]+

974.63999

974.63999

0.0

[C24H38O4Na]+

413.26618

413.26623

0.1

[C36H59O7]+

603.42554

603.42553

0.0

[C41H71O12]+

755.49414

755.49400

0.2

[C48H82O19Na]+

985.53436

985.53425

0.1

[C20H34NO8]+

416.22793

416.22789

0.1

[C36H61O7]+

605.44122

605.44118

0.1

[C51H83O4]+

759.62860

759.62859

0.0

[C54H106N5O11]+

1000.78821

1000.78834

0.1

[C30H45O]+

421.34643

421.34649

0.1

[C33H61O10]+

617.42597

617.42592

0.1

[C42H67O12]+

763.46280

763.46269

0.1

[C53H91O22]+

1079.59959

1079.59965

0.1

[C30H47O]+

423.36212

423.36214

0.0

[C36H59O8]+

619.42065

619.42045

0.3

[C42H69O12]+

765.47857

765.47835

0.3

[C53H91O23]+

1095.59467

1095.59457

0.1

[C25H22O5Na]+

425.13607

425.13594

0.3

[C36H61O8]+

621.43612

621.43610

0.0

[C42H71O12]+

767.49423

767.49400

0.3

[C54H93O23]+

1109.61042

1109.61022

0.2

[C30H49O]+

425.37777

425.37779

0.1

[C33H64NO10]+

634.45252

634.45247

0.1

[C42H69O13]+

781.47345

781.47237

0.2

[C54H92O23Na]+

1131.59222

1131.59216

0.1

[C30H47O2]+

439.35699

439.35706

0.2

[C36H59O9]+

635.41538

635.41536

0.0

[C42H71O13]+

783.48893

783.48892

0.0

    
  1. The molecular formulae were determined using a mass accuracy of 0.5 ppm and IFS observed by UHR ESI/ 15 T FT-ICR MS.