ACCESSION: MSBNK-Antwerp_Univ-AN120126
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-1498
AC$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 448582.72
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$SPLASH: splash10-014i-0093000000-f027cb4e25a865a51f0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9957 CF3- 1 68.9958 -1.46
  111.0233 CH4F5- 3 111.0239 -5.05
  149.04 C12H5- 5 149.0397 2.32
  161.0226 C4H5F4O2- 3 161.0231 -3.46
  169.0456 C4H7F6- 4 169.0457 -1
  177.0351 C2H7F6O2- 5 177.0356 -2.47
  195.0453 C13H7O2- 4 195.0452 0.74
  197.0402 C5H7F6O- 4 197.0407 -2.14
  199.0374 C10H6F3O- 3 199.0376 -1.1
  216.0413 C10H7F3O2- 3 216.0404 4.25
  225.0341 C9H6F5O- 4 225.0344 -1.53
  226.0401 C12H6F4- 4 226.0411 -4.64
  244.032 C12H5F5- 3 244.0317 1.43
  245.0418 C14H7F2O2- 3 245.042 -0.65
  246.0497 C14H8F2O2- 3 246.0498 -0.22
  247.0365 C14H6F3O- 2 247.0376 -4.48
  265.0483 C14H8F3O2- 2 265.0482 0.45
  266.052 C12H8F6- 2 266.0536 -5.91
  295.0381 C15H7F4O2- 1 295.0388 -2.39
  315.0447 C15H8F5O2- 1 315.045 -0.89
  316.0497 C15H9F5O2- 1 316.0528 -9.79
  335.0513 C15H9F6O2- 1 335.0512 0.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  68.9957 5964.5 23
  111.0233 653.7 2
  149.04 352.6 1
  161.0226 2157 8
  169.0456 328 1
  177.0351 399.2 1
  195.0453 387.9 1
  197.0402 880.3 3
  199.0374 255.7 1
  216.0413 410.1 1
  225.0341 319.4 1
  226.0401 307.4 1
  244.032 816.4 3
  245.0418 996.5 3
  246.0497 795.8 3
  247.0365 327.4 1
  265.0483 254560.7 999
  266.052 15764.4 61
  295.0381 726.7 2
  315.0447 5553.4 21
  316.0497 302 1
  335.0513 112994.6 443
//