Table 1 Identification and quantification of SPLs in A2780/A2780T cells by using UHPLC-Q-TOF and UHPLC-QQQ MS.

From: LC-MS Based Sphingolipidomic Study on A2780 Human Ovarian Cancer Cell Line and its Taxol-resistant Strain

Class

Name

[M + H]+ m/z

tR (min)

Molecular Formula

Measured Mass

Calculated Mass

Error (ppm)

MS/MS Fragments (m/z)

MRM transitions

SM

d18:1/26:0

843.7315

18.391

C49 H99 N2 O6 P

842.7243

842.7241

0.23

264.2693, 184.0732

843.8

184.1

d18:1/26:1

841.7088

17.057

C49 H97 N2 O6 P

840.7046

840.7084

−4.52

264.2692, 184.0735

841.7

184.1

d18:1/25:0

829.7152

17.641

C48 H97 N2 O6 P

828.7085

828.7084

0.14

264.2638, 184.0733

829.7

184.1

d18:1/25:1

827.6987

16.441

C48 H95 N2 O6 P

826.6898

826.6928

−3.59

264.2655, 184.0736

827.7

184.1

d18:1/24:0

815.7009

16.974

C47 H95 N2 O6 P

814.6936

814.6928

1.01

264.2668, 184.0730

815.7

184.1

d18:1/24:1 [A1]

813.6851

15.807

C47 H93 N2 O6 P

812.6780

812.6771

1.01

264.2697, 184.0735

813.7

184.1

d18:1/24:2

811.6692

14.907

C47 H91 N2 O6 P

810.6618

810.6615

0.35

264.2702, 184.0734

811.7

184.1

d18:1/24:3

809.6528

14.173

C47 H89 N2 O6 P

808.6456

808.6458

−0.3

264.2669, 184.0732

809.6

184.1

d18:1/23:0

801.6848

16.324

C46 H93 N2 O6 P

800.6774

800.6771

0.37

264.2674, 184.0731

801.7

184.1

d18:1/23:1 [A2]

799.6689

15.174

C46 H91 N2 O6 P

798.6615

798.6615

0.01

282.2457, 264.2695, 184.0731

799.7

184.1

d18:1/23:2

797.6507

14.273

C46 H89 N2 O6 P

796.6436

796.6458

−2.84

264.2667, 184.0731

797.6

184.1

d18:1/22:0

787.6692

15.674

C45 H91 N2 O6 P

786.6617

786.6615

0.32

264.2655, 184.0733

787.7

184.1

d18:1/22:1 [A3]

785.6533

14.574

C45 H89 N2 O6 P

784.6455

784.6458

−0.45

264.2688, 184.0731

785.7

184.1

d18:1/22:2

783.6374

13.690

C45 H87 N2 O6 P

782.6291

782.6302

−1.32

264.2700, 184.0726

783.7

184.1

d18:1/21:0

773.6527

15.057

C44 H89 N2 O6 P

772.6453

772.6458

−0.68

264.2674, 184.0729

773.7

184.1

d18:1/21:1

771.6340

14.123

C44 H87 N2 O6 P

770.6270

770.6302

−4.13

264.2679, 184.0728

771.7

184.1

d18:1/20:0

759.6372

14.390

C43 H87 N2 O6 P

758.6300

758.6302

−0.21

264.2734, 184.0731

759.7

184.1

d18:1/19:0

745.6213

13.757

C42 H85 N2 O6 P

744.6138

744.6145

−0.95

264.2689, 184.0726

745.7

184.1

d18:1/18:0

731.6068

13.140

C41 H83 N2 O6 P

730.6005

730.5989

2.16

264.2678, 184.0731

731.6

184.1

d18:1/18:1

729.5906

12.323

C41 H81 N2 O6 P

728.5827

728.5832

−0.75

264.2699, 184.0732

729.6

184.1

d18:1/17:0

717.5911

12.573

C40 H81 N2 O6 P

716.5841

716.5832

1.17

264.2622, 184.0731

717.6

184.1

d18:1/16:0

703.5754

12.023

C39 H79 N2 O6 P

702.5684

702.5676

1.11

264.2694, 184.0731

703.6

184.1

d18:1/16:1

701.5604

11.323

C39 H77 N2 O6 P

700.5530

700.5519

1.53

264.2645, 184.0732

701.6

184.1

d18:1/15:0

689.5595

11.573

C38 H77 N2 O6 P

688.5521

688.5519

0.27

264.2750, 184.0732

689.6

184.1

d18:1/14:0

675.5427

11.190

C37 H75 N2 O6 P

674.5369

674.5363

0.96

264.2676, 184.0732

675.5

184.1

d18:2/24:0 [A1]

813.6848

16.074

C47 H93 N2 O6 P

812.6774

812.6771

0.33

262.2513, 184.0730

813.7

184.1

d18:2/24:3

807.6350

14.590

C47 H87 N2 O6 P

806.6291

806.6302

−1.29

262.2523, 184.0731

807.6

184.1

d18:2/23:0 [A2]

799.6690

15.424

C46 H91 N2 O6 P

798.6615

798.6615

0.09

262.2512, 184.0732

799.7

184.1

d18:2/22:0 [A3]

785.6531

14.757

C45 H89 N2 O6 P

784.6458

784.6458

−0.07

262.2620, 184.0730

785.7

184.1

d18:2/20:0

757.6213

13.490

C43 H85 N2 O6 P

756.6138

756.6145

−0.93

262.2523, 184.0730

757.7

184.1

d18:2/15:0

687.5433

10.906

C38 H75 N2 O6 P

686.5355

686.5363

−1.17

262.2503, 184.0716

687.5

184.1

d18:1/12:0 [IS-1]

647.5133

10.389

C35 H71 N2 O6 P

646.5058

646.505

1.32

264.2699, 184.0732

647.5

184.1

DHSM

d18:0/25:0

831.7299

18.324

C48 H99 N2 O6 P

830.7233

830.7241

−0.89

184.0745

  

d18:0/24:0

817.7156

17.524

C47 H97 N2 O6 P

816.7082

816.7084

−0.3

184.0726

817.7

184.1

d18:0/23:0

803.6991

16.874

C46 H95 N2 O6 P

802.6919

802.6928

−1.14

266.2781, 184.0724

803.7

184.1

d18:0/22:0

789.6843

16.207

C45 H93 N2 O6 P

788.6769

788.6771

−0.31

184.0734

789.7

184.1

d18:0/20:0

761.6530

14.907

C43 H89 N2 O6 P

760.6456

760.6458

−0.25

184.0724

761.7

184.1

d18:0/19:0

747.6388

14.373

C42 H87 N2 O6 P

746.6310

746.6302

1.08

184.0727

747.6

184.1

d18:0/18:0

733.6222

13.64

C41 H85 N2 O6 P

732.6176

732.6145

4.15

184.0731

733.7

184.1

d18:0/17:0

719.5692

10.673

C39 H79 N2 O7 P

718.5617

718.5625

−1.06

184.0725

719.6

184.1

d18:0/16:0

705.5915

12.457

C39 H81 N2 O6 P

704.5843

704.5832

1.58

184.0735

705.6

184.1

d18:0/15:0

691.5747

11.940

C38 H79 N2 O6 P

690.5685

690.5676

1.35

184.0731

691.6

184.1

d18:0/14:0

677.5576

11.523

C37 H77 N2 O6 P

676.5519

676.5519

0.01

184.0729

677.5

184.1

t18:0/16:0

721.5839

11.423

C39 H81 N2 O7 P

720.5769

720.5781

−1.74

264.2685, 184.0719

721.6

184.1

Cer

d18:1/24:0

650.6451

18.458

C42 H83 N O3

649.6379

649.6373

0.86

632.6290, 614.6156, 264.2683

650.7

264.3

d18:1/24:1

648.6293

17.157

C42 H81 N O3

647.6220

647.6216

0.62

630.6170, 612.6100, 264.2690

648.7

264.3

d18:1/24:2

646.6124

16.224

C42 H79 N O3

645.6058

645.6060

−0.25

264.2703

646.7

264.3

d18:1/23:0(OH)

652.6250

16.194

C41 H81 N O4

651.6185

651.6166

0.94

264.2697

652.7

264.3

d18:1/23:0

636.6288

17.707

C41 H81 N O3

635.6213

635.6216

−0.48

264.2689

636.6

264.3

d18:1/23:1

634.6135

16.507

C41 H79 N O3

633.6055

633.6060

−0.73

264.2670

634.6

264.3

d18:1/22:0

622.6136

17.007

C40 H79 N O3

621.6077

621.6060

2.77

264.2700

622.6

264.3

d18:1/22:1 [A4]

620.5983

15.874

C40 H77 N O3

619.5893

619.5903

−1.74

264.2684

620.5

264.3

d18:1/20:0

594.5808

15.600

C38 H75 N O3

593.5735

593.5747

−1.22

264.2674

594.6

264.3

d18:1/18:0

566.5521

14.340

C36 H71 N O3

565.5440

565.5434

1.15

264.2681

566.6

264.3

d18:1/18:1

564.5332

13.167

C36 H69 N O3

563.5251

563.5277

−4.62

264.2660

564.5

264.3

d18:1/17:3

546.4890

10.890

C35 H63 N O3

545.4819

545.4808

2.1

264.2701

  

d18:1/16:0

538.5198

13.057

C34 H67 N O3

537.5124

537.5121

0.57

264.2684

538.5

264.3

d18:1/16:1

536.5045

12.243

C34 H65 N O3

535.4974

535.4964

1.74

264.2694

536.6

264.3

d18:1/15:3(OH)

534.4521

13.906

C33 H59 N O4

533.4449

533.4444

0.98

516.4403, 264.2706

534.5

264.3

d18:1/14:3(OH)

520.4367

13.473

C32 H57 N O4

519.4297

519.4288

1.81

502.4256, 264.2679

520.4

264.3

d18:2/23:1

632.5940

15.657

C41 H77 N O3

631.5885

631.5903

−2.86

262.2520

632.6

262.3

d18:2/22:0 [A4]

620.5979

16.074

C40 H77 N O3

619.5906

619.5903

0.45

602.5864, 262.2610

620.5

262.3

d17:1/16:0

524.5045

12.477

C33 H65 N O3

523.4971

523.4964

1.27

250.2520

524.5

250.3

d18:1/12:0 [IS-2]

482.4574

10.990

C30 H59 N O3

481.4501

481.4495

1.3

264.2678

482.5

264.3

DHCer

d18:0/24:0

652.6607

19.112

C42 H85 N O3

651.6533

651.6529

0.57

634.6377, 266.2767

652.7

266.3

d18:0/18:3

562.5197

15.924

C36 H67 N O3

561.5122

561.5121

0.25

266.2797

  

d18:0/16:0

540.5354

13.507

C34 H69 N O3

539.5273

539.5277

−0.86

266.2833

540.5

266.3

d18:0/17:0(OH)

570.5458

13.408

C35 H71 N O4

569.5383

569.5383

0.05

266.2642

  

d18:0/16:0(OH)

556.5300

12.373

C34 H69 N O4

555.5227

555.5227

0.05

266.2857

  

d18:0/14:0(OH)

528.4993

11.256

C32 H65 N O4

527.4921

527.4914

1.49

266.2831

  

d17:0/13:0(OH)

500.4682

11.323

C30 H61 N O4

499.4608

499.4601

1.5

252.2673

  

C1P

d18:1/19:0(OH)

676.5279

11.823

C37 H74 N O7 P

675.5200

675.5203

−0.37

264.2673

676.5

264.3

d18:1/12:2

558.3904

9.573

C30 H56 N O6 P

557.3832

557.3845

−2.44

264.2677

  

d18:1/12:0 [IS-3]

562.4223

10.006

C30 H60 N O6 P

561.4149

561.4158

−1.72

264.2688

562.5

264.3

HexCer

d18:1/26:0

840.7282

18.374

C50 H97 N O8

839.7213

839.7214

−0.11

264.2774

840.7

264.3

d18:1/24:0

812.6975

16.957

C48 H93 N O8

811.6901

811.6901

−0.07

632.6302, 264.2684

812.7

264.3

d18:1/24:1

810.6800

15.807

C48 H91 N O8

809.6728

809.6745

−2.01

630.6137, 264.2676

810.6

264.3

d18:1/23:0

798.6816

16.307

C47 H91 N O8

797.6738

797.6745

−0.85

618.6106, 264.2682

798.7

264.3

d18:1/22:0

784.6656

15.674

C46 H89 N O8

783.6580

783.6588

−1.02

604.6012, 264.2689

784.7

264.3

d18:1/20:1

754.6178

13.173

C44 H83 N O8

753.6105

753.6119

−1.77

264.2691

754.6

264.3

d18:1/16:0

700.5722

12.040

C40 H77 N O8

699.5645

699.5649

−0.6

264.2694

700.6

264.3

d18:1/12:0 [IS-4]

644.5101

10.406

C36 H69 N O8

643.5028

643.5023

0.78

264.2684

644.5

264.3

LacCer

d18:1/24:0

974.7501

16.324

C54 H103 N O13

973.7440

973.7429

1.05

794.6828, 614.6288, 264.2674

974.8

264.3

d18:1/24:1

972.7323

15.19

C54 H101 N O13

971.7247

971.7273

−2.65

264.2694

972.8

264.3

d18:1/22:0

946.7175

15.057

C52 H99 N O13

945.7100

945.7116

−1.7

766.3514, 264.2723

946.8

264.3

d18:1/20:0

918.6891

13.990

C50 H95 N O13

917.6815

917.6803

1.22

264.2665

  

d18:1/18:0

890.6541

12.660

C48 H91 N O13

889.6463

889.6490

−3.07

 

890.7

264.3

d18:1/16:0

862.6245

11.623

C46 H87 N O13

861.6175

861.6177

−0.26

844.6130, 520.5112, 502.4944, 264.2688

862.7

264.3

d18:1/12:0 [IS-5]

806.5624

10.189

C42 H79 N O13

805.5549

805.5551

−0.26

464.4472, 264.2683

806.7

264.3

Sa

d19:0

316.3202

6.532

C19 H41 N O2

315.3141

315.3137

1.23

298.3106, 280.2984

316.3

298.3

d16:0

274.2742

4.842

C16 H35 N O2

273.2669

273.2668

0.43

256.2604

274.3

256.3

t19:0

332.3166

6.691

C19 H41 N O3

331.3093

331.3086

1.87

314.3032, 296.2776

332.3

314.3

t17:0

304.2855

5.841

C17 H37 N O3

303.2782

303.2773

2.68

286.2729

  

Capnine

352.2519

5.075

C17 H37 N O4 S

351.2445

351.2443

0.47

316.1840

  

Enigmol

302.3050

6.765

C18 H39 N O2

301.2978

301.2981

−1.66

284.2934

302.4

284.3

Xestoaminol C

230.2481

2.060

C14 H31 N O

229.2408

229.2406

1.01

212.2380

230.3

212.3

d17:0 [IS-6]

288.2901

6.632

C17 H37 N O2

287.2829

287.2824

1.65

270.2794

288.3

270.3

So

d19:1

314.3056

10.673

C19 H39 N O2

313.2983

313.2981

0.69

296.3320

314.3

296.3

d18:1

300.2898

6.741

C18 H37 N O2

299.2824

299.2824

−0.08

282.2780, 264.2669

300.3

282.3

d16:1

272.2582

5.418

C16 H33 N O2

271.2505

271.2511

−2.36

254.2849

272.3

254.2

d16:3

268.2277

6.458

C16 H29 N O2

267.2203

267.2198

1.82

250.2529, 238.2509

  

d15:3

254.2117

4.358

C15 H27 N O2

253.2045

253.2042

1.08

236.1994

t19:1

330.3009

6.405

C19 H39 N O3

329.2936

329.293

1.9

312.3288

330.3

312.3

t19:2

328.2852

8.274

C19 H37 N O3

327.2777

327.2773

1.13

310.3129

328.3

310.3

t18:1

316.2850

6.874

C18 H37 N O3

315.2776

315.2773

0.88

298.2911

316.3

298.3

t17:1

302.2696

7.024

C17 H35 N O3

301.2624

301.2617

2.21

284.2947

302.3

284.3

N,N-dimethylSo

328.3210

9.473

C20 H41 N O2

327.3136

327.3137

−0.24

310.3091

328.3

310.3

Halaminol A

228.2319

6.891

C14 H29 N O

227.2246

227.2249

−1.17

210.0276

228.2

210.0

d17:1 [IS-7]

286.3106

6.558

C18 H39 N O

285.3034

285.3032

0.74

268.2643

286.3

268.3

Sa1P

d17:0 [IS-8]

368.2574

6.774

C17 H38 N O5 P

367.2504

367.2488

4.57

 

368.3

270.3

So1P

d17:1 [IS-9]

366.2406

6.558

C17 H36 N O5 P

365.2331

365.2331

0.03

250.2510

366.2

250.3

  1. SM, sphingomyelin; DHSM, dihydrosphingomyelin; Cer, Ceramide; DHCer, dihydroceramide; HexCer, hexosylceramide; LacCer, lactosylceramide; Sa, sphinganine; So, sphingosine; C1P, ceramide-1-phosphate; Sa1P, sphinganine-1-phosphate; So1P, sphingosine-1-phosphate. [A1–A4], 4 pairs of isomeric sphingolipids; [IS], internal standard.