ACCESSION: MSBNK-Antwerp_Univ-AN120134
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1493
AC$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 126266.85
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$SPLASH: splash10-014i-6910000000-f87e25f06c783e1fd3ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0022 C4HO- 1 65.0033 -17.43
  68.9959 CF3- 1 68.9958 2.61
  73.0087 C6H- 2 73.0084 3.83
  84.9906 CF3O- 1 84.9907 -0.5
  91.0199 C3H4FO2- 2 91.0201 -1.79
  111.0249 C6H4FO- 4 111.0252 -1.97
  113.0367 CH6F5- 1 113.0395 -24.67
  117.0335 C3H5F4- 4 117.0333 1.9
  127.0183 CH4F5O- 4 127.0188 -3.85
  139.0548 C3H8F5- 5 139.0552 -2.65
  141.0358 C7H6FO2- 4 141.0357 0.83
  148.0311 C4H5F5- 5 148.0317 -4.1
  149.0396 C12H5- 5 149.0397 -0.3
  151.0192 C11H3O- 5 151.0189 1.46
  152.0219 C6H4F4- 1 152.0255 -23.69
  153.0339 C3H6F5O- 5 153.0344 -3.62
  154.0383 C6H6F4- 1 154.0411 -18.43
  159.0243 C13H3- 5 159.024 1.55
  166.0423 C12H6O- 5 166.0424 -0.41
  167.0508 CH9F6O2- 5 167.0512 -2.39
  168.0369 C4H6F6- 4 168.0379 -6.33
  168.0527 C7H8F4- 1 168.0568 -24.14
  169.046 C12H6F- 4 169.0459 0.58
  171.0251 C3H5F6O- 5 171.025 0.39
  176.0266 C5H5F5O- 5 176.0266 0
  177.0346 C13H5O- 5 177.0346 -0.01
  178.0402 C8H6F4- 5 178.0411 -5.12
  179.0303 C13H4F- 4 179.0303 0.53
  188.0434 C12H6F2- 3 188.0443 -4.72
  195.0458 C13H7O2- 4 195.0452 3.06
  196.0355 C10H6F2O2- 4 196.0341 7.15
  197.041 C13H6FO- 4 197.0408 0.88
  203.0329 C9H6F3O2- 4 203.0325 1.65
  205.0298 C14H5O2- 4 205.0295 1.44
  206.0346 C12H5F3- 4 206.0349 -1.38
  207.0259 C11H5F2O2- 4 207.0263 -1.79
  216.0396 C13H6F2O- 3 216.0392 1.67
  224.0274 C6H6F6O2- 4 224.0277 -1.6
  225.037 C14H6FO2- 4 225.0357 5.77
  226.0382 C12H6F4- 4 226.0411 -12.68
  227.0327 C11H6F3O2- 3 227.0325 0.62
  244.0335 C9H6F6O- 3 244.0328 2.55
  245.0423 C14H7F2O2- 3 245.042 1.49
  265.0508 C14H8F3O2- 2 265.0482 9.77
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.0022 356.1 9
  68.9959 35663 999
  73.0087 1442.4 40
  84.9906 227.5 6
  91.0199 681.1 19
  111.0249 5062 141
  113.0367 218.1 6
  117.0335 403.1 11
  127.0183 443.2 12
  139.0548 367.4 10
  141.0358 1369.3 38
  148.0311 226.5 6
  149.0396 15800 442
  151.0192 297 8
  152.0219 393.5 11
  153.0339 955.7 26
  154.0383 204.5 5
  159.0243 578.1 16
  166.0423 217.5 6
  167.0508 2959.1 82
  168.0369 598.2 16
  168.0527 325.9 9
  169.046 1539.3 43
  171.0251 294.4 8
  176.0266 809.4 22
  177.0346 10863.4 304
  178.0402 1756 49
  179.0303 677.9 18
  188.0434 1325.6 37
  195.0458 3386.5 94
  196.0355 1557.2 43
  197.041 2183.9 61
  203.0329 344.2 9
  205.0298 521.8 14
  206.0346 413.3 11
  207.0259 676.2 18
  216.0396 2822.8 79
  224.0274 1901.9 53
  225.037 535.2 14
  226.0382 355.8 9
  227.0327 238.6 6
  244.0335 1730.5 48
  245.0423 460.9 12
  265.0508 327 9
//