ACCESSION: MSBNK-Antwerp_Univ-AN120135
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1498
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min

MS$FOCUSED_ION: BASE_PEAK 335.053
MS$FOCUSED_ION: PRECURSOR_M/Z 335.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 193027.89
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$SPLASH: splash10-014j-5930000000-334de2b215a07a5fd58f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.996 CF3- 1 68.9958 3.96
  73.0079 C6H- 2 73.0084 -6.97
  91.019 C6H3O- 3 91.0189 0.75
  111.0252 C6H4FO- 4 111.0252 0.74
  117.0334 C3H5F4- 4 117.0333 1.03
  123.0245 C10H3- 4 123.024 4.23
  139.054 C3H8F5- 4 139.0552 -8.6
  141.034 C2H6F5O- 4 141.0344 -3.34
  149.0396 C12H5- 5 149.0397 -0.19
  151.0188 C3H4F5O- 5 151.0188 0.31
  153.0342 C3H6F5O- 5 153.0344 -1.33
  161.038 C5H6F5- 5 161.0395 -9.15
  167.0497 C4H8F5O- 5 167.0501 -2.06
  168.0421 C6H7F3O2- 4 168.0404 10.27
  169.046 C12H6F- 4 169.0459 0.57
  170.0496 C4H8F6- 2 170.0536 -23.13
  171.0258 C8H5F2O2- 5 171.0263 -2.71
  176.028 C10H5FO2- 5 176.0279 0.28
  177.0346 C13H5O- 5 177.0346 -0.13
  178.0396 C8H6F4- 5 178.0411 -8.53
  179.0286 C5H5F6- 4 179.0301 -8.24
  188.043 C12H6F2- 3 188.0443 -6.98
  195.0457 C13H7O2- 4 195.0452 2.98
  196.0324 C5H6F6O- 4 196.0328 -2.23
  196.0522 C8H8F4O- 4 196.0517 2.55
  197.0408 C13H6FO- 4 197.0408 -0.09
  198.0446 C8H7F5- 3 198.0473 -14.03
  199.0367 C13H5F2- 3 199.0365 1.31
  205.0296 C14H5O2- 4 205.0295 0.68
  207.0256 C14H4FO- 4 207.0252 1.87
  215.0505 C8H8F5O- 4 215.0501 2.15
  216.039 C13H6F2O- 3 216.0392 -0.93
  217.0456 C8H7F6- 3 217.0457 -0.82
  224.0285 C14H5FO2- 4 224.0279 2.73
  225.0363 C14H6FO2- 4 225.0357 2.53
  226.0426 C9H7F5O- 4 226.0423 1.47
  227.0312 C14H5F2O- 3 227.0314 -0.95
  228.0333 C9H6F6- 1 228.0379 -20.26
  244.0343 C14H6F2O2- 3 244.0341 0.8
  245.0417 C14H7F2O2- 3 245.042 -1.02
  265.0485 C14H8F3O2- 2 265.0482 1.12
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  68.996 44019.3 999
  73.0079 911.9 20
  91.019 781.1 17
  111.0252 8829.5 200
  117.0334 339.8 7
  123.0245 441.5 10
  139.054 204.3 4
  141.034 887.9 20
  149.0396 15006.5 340
  151.0188 452.5 10
  153.0342 553.5 12
  161.038 262.5 5
  167.0497 2711.8 61
  168.0421 297 6
  169.046 4908.3 111
  170.0496 547.4 12
  171.0258 240.9 5
  176.028 689.3 15
  177.0346 20110.8 456
  178.0396 2285.5 51
  179.0286 823.7 18
  188.043 1020.2 23
  195.0457 7060.2 160
  196.0324 1227.7 27
  196.0522 1642.6 37
  197.0408 8561.1 194
  198.0446 1468.2 33
  199.0367 483.5 10
  205.0296 2142 48
  207.0256 1206.4 27
  215.0505 512 11
  216.039 4633 105
  217.0456 314 7
  224.0285 2045.2 46
  225.0363 4270 96
  226.0426 880.3 19
  227.0312 869.8 19
  228.0333 261 5
  244.0343 8754.4 198
  245.0417 3461.7 78
  265.0485 4487.4 101
//