Supporting Information Waste water treatment plants as sources of polyfluorinated compounds, polybrominated diphenyl ethers and musk fragrances to ambient air



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Instrumental Parameters


Table S3: Mass-to-charge-ratio (m/z) of PBDEs and musk fragrances determined by GC-MS by electron impact ionisation (EI) and negative chemical ionisation (NCI). MW: molecular weight. TI: target ion., Q1: qualifier 1. Q2: qualifier 2. A compound was identified by comparison of the TI/Q ratios in the sample and calibration standards (average value) with a tolerance of +/- 20 %. IS: internal standard used for correction.







EI mode




NCI mode




Analyte

MW

TI

Q1

Q2




TI

Q1

Q2

IS

13C HCB

291

290

255

-




290

256

-

-

ADBI

244

229

244

173




-

-

-

AHTN D13

AHMI

244

229

244

187




-

-

-

AHTN D13

MX D15

294

294

248

-




-

-

-

-

HHCB

258

243

213

258




-

-

--

AHTN D13

ATII

258

215

173

258




-

-

-

AHTN D13

AHTN D13

271

246

261

-




-

-

-

-

MX

297

282

297

-




-

-

-

MX D15

AHTN

258

243

258

159




-

-

-

AHTN D13

MK

294

279

294

128




-

-

-

MX D15

Fluoranthene D10

212

212

106

-




212

211

-

-

BDE28

407

248

408

139




327

328

326

13C BDE28

13C BDE28

419

260

418

150




339

337

338

-

13C BDE47

498

338

498

228




417

419

415

-

BDE47

486

326

486

406




407

405

404

13C BDE47

BDE100

565

404

564

484




405

403

484

13C BDE99

13C BDE99

577

416

576

496




417

415

496

-

BDE99

565

404

564

484




405

403

484

13C BDE99

BDE154

644

484

644

404




564

562

563

13C BDE153

13C BDE153

656

496

656

416




496

494

498

-

BDE153

644

484

644

404




564

562

563

13C BDE153

13C BDE183

734

574

734

414




574

576

572

-

BDE183

722

562

724

484




564

562

484

13C BDE183

13C BDE209

972

-

-

-




495

497

-

-

BDE209

960

-

-

-




487

489

485

13C BDE209

Table S4: Mass-to-charge-ratio (m/z) of semi-volatile PFCs determined by GC-MS. MW: molecular weight. TI: target ion. Q: qualifier. PCI: positive chemical ionisation. NCI: negative chemical ionisation. IS: internal standard used for correction.

Analyte

MW

TI

Q1 (PCI)

Q2 (NCI)

IS

4:2 FTOH

264

265.0

227.0

-

13C 6:2 FTOH

6:2 FTOH

364

365.0

327.0

-

13C 6:2 FTOH

8:2 FTOH

464

465.0

493.1

-

13C 8:2 FTOH

10:2 FTOH

564

565.0

527.0

-

13C 10:2 FTOH

12:2 FTOH

664

665.1

627.0

-

13C 10:2 FTOH

6:2 FTA

418

419.0

447.1

-

13C 6:2 FTOH

8:2 FTA

518

519.1

547.1

-

13C 8:2 FTOH

10:2 FTA

618

619.1

647.1

-

13C 10:2 FTOH

EtFOSA

527

528.0

508.0

507.0

EtFOSA D5

EtFOSE

571

554.0

572.1

508.0

EtFOSE D9

MeFOSA

513

514.0

494.0

493.0

MeFOSA D3

MeFOSE

557

540.0

558.0

494.0

MeFOSE D7

MeFBSA

313

314.0

294.0

292.9

MeFOSA D3

MeFBSE

357

340.0

358.0

293.2

MeFOSE D7

Me2FOSA

527

528.0

444.0

483.0

13C 8:2 FTOH

PFOSA

499

500.0

381.0

478.9

EtFOSE D9



Table S5: Mass-to-charge-ratio (m/z) of mother and product ions of ionic PFCs determined by HPLC-MS/MS.

analyte

m/z

product ion

PFBS

298.877

80

PFHxS

398.894

80

PFOS

498.971

80

PFBA

112.9

169

PFPA

262.825

219

PFHxA

312.934

269

PFHpA

362.95

319

PFOA

412.987

369

PFNA

462.908

419

PFDA

512.876

469

PFUnDA

562.865

519

PFDoDA

612.991

569

PFOSA

497.896

78

MeFBSA

311.914

219

MeFBSE

416.047

59

18O2-PFHxS

402.981

84

13C PFOS

502.899

80

13C PFBA

216.823

172

13C PFHxA

314.891

270

13C PFOA

416.978

372

13C PFNA

467.907

423

13C PFDA

514.944

470

13C PFUnDA

564.959

520

13C PFDoDA

614.913

570

EtFOSAA D5

589.015

419


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