ACCESSION: MSBNK-Antwerp_Univ-AN120127
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-
DATE: 2021.08.11
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1201
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bisphenol AF
CH$NAME: 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀F₆O₂
CH$EXACT_MASS: 336.0585
CH$SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O
CH$IUPAC: InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
CH$LINK: CAS 1478-61-1
CH$LINK: CHEBI 72754
CH$LINK: KEGG C14350
CH$LINK: PUBCHEM CID:73864
CH$LINK: INCHIKEY ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66498
CH$LINK: COMPTOX DTXSID7037717

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-1499
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min

MS$FOCUSED_ION: BASE_PEAK 335.0527
MS$FOCUSED_ION: PRECURSOR_M/Z 335.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 428218.29
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-014i-0090000000-b7834defd902027e3282
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.01
  111.0241 C9H3- 4 111.024 0.69
  161.0218 C7H4F3O- 3 161.022 -0.92
  169.0436 C4H7F6- 3 169.0457 -12.45
  177.0335 C8H5F4- 5 177.0333 1.17
  195.0442 C8H7F4O- 4 195.0439 2.04
  197.0398 C8H6F5- 4 197.0395 1.69
  205.029 C6H6F5O2- 4 205.0293 -1.5
  225.035 C9H6F5O- 4 225.0344 2.54
  226.0433 C6H8F6O2- 4 226.0434 -0.35
  244.0352 C14H6F2O2- 3 244.0341 4.51
  245.0414 C14H7F2O2- 3 245.042 -2.24
  246.0503 C14H8F2O2- 3 246.0498 1.92
  265.0481 C14H8F3O2- 2 265.0482 -0.23
  266.0514 C12H8F6- 2 266.0536 -8.01
  275.0356 C15H6F3O2- 2 275.0325 11.12
  295.0383 C15H7F4O2- 1 295.0388 -1.55
  315.0448 C15H8F5O2- 1 315.045 -0.54
  316.0471 C15H9F5O2- 1 316.0528 -18.18
  335.0512 C15H9F6O2- 1 335.0512 -0.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.9958 11709.4 37
  111.0241 718.5 2
  161.0218 2889.6 9
  169.0436 401.9 1
  177.0335 1322.7 4
  195.0442 636.1 2
  197.0398 1838.9 5
  205.029 349.8 1
  225.035 1807.6 5
  226.0433 403 1
  244.0352 1398 4
  245.0414 1944 6
  246.0503 904.6 2
  265.0481 312613.9 999
  266.0514 23390.4 74
  275.0356 473.9 1
  295.0383 1865.2 5
  315.0448 6262.1 20
  316.0471 629.7 2
  335.0512 22886.7 73
//