ACCESSION: MSBNK-Antwerp_Univ-AN120136
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1494
AC$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 152457.77
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$SPLASH: splash10-014i-4920000000-d5a129dcbba71b7ab5c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0045 C4HO- 2 65.0033 19.15
  68.996 CF3- 1 68.9958 4.12
  73.008 C6H- 2 73.0084 -5.09
  91.0193 C6H3O- 3 91.0189 4.06
  111.0249 C6H4FO- 4 111.0252 -2.81
  117.0335 C3H5F4- 4 117.0333 1.58
  121.0107 C4H3F2O2- 4 121.0107 0
  139.0559 F6H9O- 5 139.0563 -3.18
  141.0354 C7H6FO2- 4 141.0357 -2.01
  148.0333 C9H5FO- 5 148.033 2.31
  149.0394 C4H6F5- 5 149.0395 -0.69
  150.0439 C4H7F5- 2 150.0473 -22.76
  151.0182 C3H4F5O- 5 151.0188 -3.55
  153.0338 C6H5F4- 5 153.0333 3.2
  159.0246 C2H5F6O- 5 159.025 -2.63
  161.0224 C7H4F3O- 3 161.022 2.45
  165.0313 C7H5F4- 3 165.0333 -12.15
  167.0504 C12H7O- 5 167.0502 0.83
  168.0381 C12H5F- 4 168.0381 0.07
  168.0546 C7H8F4- 3 168.0568 -12.61
  169.0293 C3H6F5O2- 4 169.0293 -0.36
  169.0466 C9H7F2O- 4 169.047 -2.43
  170.0519 C4H8F6- 4 170.0536 -9.67
  176.0254 C8H4F4- 5 176.0255 -0.28
  177.0345 C13H5O- 5 177.0346 -0.28
  178.0389 C8H6F4- 3 178.0411 -12.49
  179.0326 C7H6F3O2- 4 179.0325 0.6
  188.0441 C12H6F2- 3 188.0443 -1.26
  195.0457 C13H7O2- 4 195.0452 2.66
  196.0332 C13H5FO- 4 196.033 0.89
  196.0475 C11H7F3- 2 196.0505 -15.61
  197.0414 C13H6FO- 4 197.0408 2.73
  198.0462 C8H7F5- 4 198.0473 -5.78
  199.037 C13H5F2- 3 199.0365 2.53
  205.0296 C14H5O2- 4 205.0295 0.63
  207.0262 C11H5F2O2- 4 207.0263 -0.32
  216.0397 C13H6F2O- 3 216.0392 2.32
  217.0423 C8H7F6- 2 217.0457 -16.09
  224.0281 C14H5FO2- 4 224.0279 0.82
  225.0366 C14H6FO2- 4 225.0357 3.66
  227.0295 C9H5F6- 3 227.0301 -2.69
  244.0339 C14H6F2O2- 3 244.0341 -0.94
  245.0414 C14H7F2O2- 3 245.042 -2.47
  246.0452 C12H7F5- 3 246.0473 -8.75
  265.0485 C14H8F3O2- 2 265.0482 1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  65.0045 387.8 10
  68.996 36008.7 999
  73.008 1538.7 42
  91.0193 294 8
  111.0249 7417.1 205
  117.0335 338.3 9
  121.0107 279.9 7
  139.0559 427 11
  141.0354 1377.6 38
  148.0333 233.3 6
  149.0394 17703.2 491
  150.0439 751.5 20
  151.0182 476 13
  153.0338 476.3 13
  159.0246 222.2 6
  161.0224 308.1 8
  165.0313 288.6 8
  167.0504 4351.5 120
  168.0381 309.8 8
  168.0546 371 10
  169.0293 330.1 9
  169.0466 3628.9 100
  170.0519 347.4 9
  176.0254 656.1 18
  177.0345 14835.4 411
  178.0389 1207.7 33
  179.0326 456 12
  188.0441 1140.1 31
  195.0457 5042 139
  196.0332 2495.1 69
  196.0475 1278.2 35
  197.0414 3560.5 98
  198.0462 699.1 19
  199.037 349.5 9
  205.0296 1318.2 36
  207.0262 225.2 6
  216.0397 4191.8 116
  217.0423 289.7 8
  224.0281 2144.7 59
  225.0366 1572.3 43
  227.0295 341.8 9
  244.0339 2823.4 78
  245.0414 1765.1 48
  246.0452 330 9
  265.0485 1391.8 38
//