ACCESSION: MSBNK-Antwerp_Univ-AN120128
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1490
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min

MS$FOCUSED_ION: BASE_PEAK 335.0528
MS$FOCUSED_ION: PRECURSOR_M/Z 335.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 439916
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$SPLASH: splash10-014i-0090000000-6c416cc0cd591f495521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9959 CF3- 1 68.9958 2.4
  111.0248 C6H4FO- 4 111.0252 -3.34
  149.0385 C4H6F5- 5 149.0395 -6.99
  161.022 C7H4F3O- 3 161.022 0.41
  177.0348 C13H5O- 5 177.0346 1.04
  195.0449 C5H8F5O2- 4 195.045 -0.5
  197.0406 C5H7F6O- 4 197.0407 -0.4
  198.0455 C8H7F5- 4 198.0473 -9.25
  206.032 C12H5F3- 3 206.0349 -13.83
  224.0276 C6H6F6O2- 4 224.0277 -0.7
  225.0356 C6H7F6O2- 4 225.0356 -0.08
  226.0437 C14H7FO2- 4 226.0436 0.68
  227.0356 C11H6F3O2- 3 227.0325 13.7
  244.0335 C14H6F2O2- 3 244.0341 -2.56
  245.0416 C14H7F2O2- 3 245.042 -1.52
  246.0484 C9H8F6O- 3 246.0485 -0.33
  247.0376 C14H6F3O- 2 247.0376 0.06
  255.0257 C15H5F2O2- 3 255.0263 -2.54
  265.0484 C14H8F3O2- 2 265.0482 0.65
  266.0519 C12H8F6- 2 266.0536 -6.26
  275.0314 C15H6F3O2- 2 275.0325 -3.99
  295.0389 C15H7F4O2- 1 295.0388 0.51
  296.0416 C15H8F4O2- 1 296.0466 -16.7
  315.0455 C15H8F5O2- 1 315.045 1.51
  335.051 C15H9F6O2- 1 335.0512 -0.72
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  68.9959 21265.7 65
  111.0248 1852.7 5
  149.0385 940.8 2
  161.022 2895.1 8
  177.0348 1801.1 5
  195.0449 1493.2 4
  197.0406 3511.5 10
  198.0455 575 1
  206.032 374.4 1
  224.0276 374.8 1
  225.0356 3400.8 10
  226.0437 1532.1 4
  227.0356 341 1
  244.0335 2663.6 8
  245.0416 5510.4 16
  246.0484 1346.9 4
  247.0376 678.6 2
  255.0257 592.6 1
  265.0484 326583.9 999
  266.0519 22587.5 69
  275.0314 806.9 2
  295.0389 2094.7 6
  296.0416 351.1 1
  315.0455 3249.4 9
  335.051 2951 9
//