ACCESSION: MSBNK-Antwerp_Univ-AN120125
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1480
AC$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 472846.75
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$SPLASH: splash10-00kr-0049000000-801290816467efe53bdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.996 CF3- 1 68.9958 3.58
  111.0237 CH4F5- 4 111.0239 -1.76
  161.0221 C7H4F3O- 3 161.022 1.03
  169.0444 C4H7F6- 4 169.0457 -7.67
  195.0451 C13H7O2- 4 195.0452 -0.18
  197.0404 C5H7F6O- 4 197.0407 -1.1
  217.0453 C8H7F6- 3 217.0457 -2.27
  225.0356 C6H7F6O2- 4 225.0356 0.01
  244.0302 C12H5F5- 3 244.0317 -6.04
  245.0432 C14H7F2O2- 3 245.042 5.19
  265.048 C14H8F3O2- 2 265.0482 -0.64
  266.0516 C12H8F6- 2 266.0536 -7.26
  276.0366 C13H6F6- 2 276.0379 -4.8
  315.0453 C15H8F5O2- 1 315.045 0.93
  335.0512 C15H9F6O2- 1 335.0512 0.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.996 3169 11
  111.0237 354.1 1
  161.0221 1549.3 5
  169.0444 410 1
  195.0451 375.8 1
  197.0404 809 3
  217.0453 365.6 1
  225.0356 710.2 2
  244.0302 326.2 1
  245.0432 575.1 2
  265.048 134575.2 503
  266.0516 8981 33
  276.0366 328.5 1
  315.0453 2597.7 9
  335.0512 266838.8 999
//