ACCESSION: MSBNK-Antwerp_Univ-AN120129
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1478
AC$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 420420.57
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$SPLASH: splash10-014i-0090000000-5fcb3aea2034b2cda4d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9959 CF3- 1 68.9958 1.75
  111.0252 C6H4FO- 4 111.0252 -0.11
  149.0386 C4H6F5- 5 149.0395 -6.44
  161.0224 C7H4F3O- 3 161.022 2.71
  169.0455 C4H7F6- 4 169.0457 -1.28
  177.0346 C13H5O- 5 177.0346 0.28
  181.0446 C5H7F6- 4 181.0457 -6.06
  195.0451 C13H7O2- 4 195.0452 -0.12
  196.0515 C8H8F4O- 4 196.0517 -0.78
  197.0409 C13H6FO- 4 197.0408 0.61
  198.047 C8H7F5- 4 198.0473 -1.54
  199.0354 C13H5F2- 3 199.0365 -5.24
  205.0293 C6H6F5O2- 4 205.0293 -0.18
  206.0348 C12H5F3- 4 206.0349 -0.17
  216.0368 C8H6F6- 3 216.0379 -5.24
  217.046 C8H7F6- 3 217.0457 1.08
  224.0283 C14H5FO2- 4 224.0279 1.57
  225.0355 C6H7F6O2- 4 225.0356 -0.3
  226.042 C9H7F5O- 4 226.0423 -1.18
  227.0314 C14H5F2O- 3 227.0314 0
  244.0339 C14H6F2O2- 3 244.0341 -1.05
  245.0413 C14H7F2O2- 3 245.042 -2.55
  246.0476 C12H7F5- 3 246.0473 1.22
  247.0381 C14H6F3O- 2 247.0376 1.91
  255.0267 C15H5F2O2- 3 255.0263 1.52
  265.0483 C14H8F3O2- 2 265.0482 0.31
  266.052 C12H8F6- 2 266.0536 -6.05
  275.0315 C15H6F3O2- 2 275.0325 -3.7
  295.0397 C15H7F4O2- 1 295.0388 3.06
  315.0453 C15H8F5O2- 1 315.045 0.94
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  68.9959 29648.3 108
  111.0252 4552.2 16
  149.0386 1329.3 4
  161.0224 3625.2 13
  169.0455 1974.7 7
  177.0346 2783.9 10
  181.0446 345.6 1
  195.0451 2718.6 9
  196.0515 678.6 2
  197.0409 7463.3 27
  198.047 1676.7 6
  199.0354 448.7 1
  205.0293 1079 3
  206.0348 434.1 1
  216.0368 474.3 1
  217.046 684.8 2
  224.0283 331 1
  225.0355 5964.7 21
  226.042 2453.7 8
  227.0314 1069 3
  244.0339 7369.6 26
  245.0413 9957.8 36
  246.0476 1706.7 6
  247.0381 544.6 1
  255.0267 732.4 2
  265.0483 274145.2 999
  266.052 16600.4 60
  275.0315 1532.6 5
  295.0397 2870.9 10
  315.0453 1644.5 5
//