ACCESSION: MSBNK-Antwerp_Univ-AN120133
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1499
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min

MS$FOCUSED_ION: BASE_PEAK 335.0528
MS$FOCUSED_ION: PRECURSOR_M/Z 335.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 228726.3
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$SPLASH: splash10-014j-4950000000-cd557877ceebd45f9ac3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.996 CF3- 1 68.9958 3.96
  84.9895 CF3O- 1 84.9907 -13.5
  91.0185 C6H3O- 3 91.0189 -4.71
  111.025 C6H4FO- 4 111.0252 -1.75
  117.0337 C3H5F4- 4 117.0333 3.94
  125.0408 C7H6FO- 4 125.0408 0.21
  141.0361 C7H6FO2- 4 141.0357 2.91
  149.0396 C12H5- 5 149.0397 -0.33
  153.0332 C6H5F4- 5 153.0333 -0.88
  161.0214 C10H3F2- 3 161.0208 3.48
  167.0501 C4H8F5O- 5 167.0501 0.14
  169.0456 C4H7F6- 4 169.0457 -0.94
  170.052 C4H8F6- 4 170.0536 -9.34
  176.0267 C13H4O- 5 176.0268 -0.08
  177.0347 C13H5O- 5 177.0346 0.43
  178.0388 C8H6F4- 3 178.0411 -12.74
  179.0291 C5H5F6- 4 179.0301 -5.36
  187.0195 C3H5F6O2- 5 187.0199 -2.07
  188.0437 C12H6F2- 3 188.0443 -3.06
  195.0454 C13H7O2- 4 195.0452 1.47
  196.0331 C13H5FO- 4 196.033 0.67
  196.0503 C11H7F3- 4 196.0505 -1.19
  197.0408 C13H6FO- 4 197.0408 -0.33
  198.0455 C8H7F5- 4 198.0473 -9.18
  199.0358 C13H5F2- 3 199.0365 -3.63
  205.0295 C14H5O2- 4 205.0295 0.14
  206.0362 C9H6F4O- 4 206.036 0.76
  207.0255 C14H4FO- 4 207.0252 1.83
  215.0515 C13H8FO2- 4 215.0514 0.36
  216.0397 C13H6F2O- 3 216.0392 2.33
  217.0439 C8H7F6- 3 217.0457 -8.47
  224.0279 C14H5FO2- 4 224.0279 0.16
  225.0355 C6H7F6O2- 4 225.0356 -0.23
  226.0409 C12H6F4- 4 226.0411 -0.81
  227.0321 C11H6F3O2- 3 227.0325 -2.15
  235.0227 C15H4FO2- 4 235.0201 11.29
  244.0339 C14H6F2O2- 3 244.0341 -1.12
  245.0414 C14H7F2O2- 3 245.042 -2.38
  246.046 C12H7F5- 3 246.0473 -5.44
  255.0273 C15H5F2O2- 3 255.0263 4.02
  263.0313 C12H5F6- 2 263.0301 4.41
  265.0483 C14H8F3O2- 2 265.0482 0.6
  266.0513 C12H8F6- 2 266.0536 -8.42
  275.0343 C15H6F3O2- 2 275.0325 6.47
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  68.996 42121.5 999
  84.9895 239.9 5
  91.0185 335.3 7
  111.025 11309 268
  117.0337 253.2 6
  125.0408 247.9 5
  141.0361 252.8 5
  149.0396 11323.3 268
  153.0332 479 11
  161.0214 943.6 22
  167.0501 2782.4 65
  169.0456 7859 186
  170.052 588.1 13
  176.0267 376.4 8
  177.0347 23537 558
  178.0388 2679.6 63
  179.0291 757.6 17
  187.0195 605.6 14
  188.0437 1014.5 24
  195.0454 6295.8 149
  196.0331 1916.8 45
  196.0503 1716.7 40
  197.0408 16134.1 382
  198.0455 796.2 18
  199.0358 903.8 21
  205.0295 3983.3 94
  206.0362 588 13
  207.0255 929.7 22
  215.0515 439 10
  216.0397 4896.4 116
  217.0439 1119 26
  224.0279 3293.7 78
  225.0355 6525 154
  226.0409 876.2 20
  227.0321 1064.1 25
  235.0227 299.3 7
  244.0339 9576.9 227
  245.0414 8744 207
  246.046 421 9
  255.0273 460.1 10
  263.0313 295.1 6
  265.0483 12040.6 285
  266.0513 781.2 18
  275.0343 220.3 5
//