ACCESSION: MSBNK-Antwerp_Univ-AN120132
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1491
AC$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 286599.35
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$SPLASH: splash10-014j-3790000000-accd82f8806358e9ff16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9961 CF3- 1 68.9958 5.26
  73.0091 C3H2FO- 3 73.0095 -6.24
  93.034 C6H5O- 3 93.0346 -5.85
  111.0249 C6H4FO- 4 111.0252 -2.77
  112.0295 CH5F5- 2 112.0317 -19.46
  117.0357 C5H6FO2- 4 117.0357 -0.08
  134.015 C3H3F5- 4 134.016 -7.6
  139.0538 C3H8F5- 4 139.0552 -9.71
  141.0349 C10H5O- 4 141.0346 2.25
  149.0395 C4H6F5- 5 149.0395 -0.32
  153.0354 F6H7O2- 5 153.0356 -1.06
  161.0219 C7H4F3O- 3 161.022 -0.16
  167.0507 C12H7O- 5 167.0502 2.72
  168.0551 C7H8F4- 4 168.0568 -10.01
  169.0453 C4H7F6- 4 169.0457 -2.46
  170.0509 C4H8F6- 3 170.0536 -15.45
  171.0243 C14H3- 5 171.024 1.6
  177.0344 C5H6F5O- 5 177.0344 0.05
  178.0399 C8H6F4- 5 178.0411 -6.7
  179.0301 C5H5F6- 4 179.0301 0.04
  188.0445 C12H6F2- 3 188.0443 1.29
  189.0516 C12H7F2- 3 189.0521 -2.93
  195.0457 C13H7O2- 4 195.0452 2.68
  196.0348 C10H6F2O2- 4 196.0341 3.43
  196.0511 C8H8F4O- 4 196.0517 -2.73
  197.0408 C13H6FO- 4 197.0408 0.08
  198.0464 C8H7F5- 4 198.0473 -4.92
  199.0377 C10H6F3O- 3 199.0376 0.37
  205.0296 C14H5O2- 4 205.0295 0.61
  206.0359 C9H6F4O- 4 206.036 -0.44
  207.0247 C6H5F6O- 4 207.025 -1.4
  215.0513 C13H8FO2- 4 215.0514 -0.15
  216.0385 C8H6F6- 3 216.0379 2.52
  217.0453 C8H7F6- 3 217.0457 -2.19
  219.0397 C13H6F3- 4 219.0427 -13.66
  224.0271 C9H5F5O- 4 224.0266 2.14
  225.0357 C14H6FO2- 4 225.0357 0.06
  226.0411 C12H6F4- 4 226.0411 -0.16
  227.0313 C14H5F2O- 3 227.0314 -0.46
  235.0214 C15H4FO2- 4 235.0201 5.68
  237.0528 C13H8F3O- 2 237.0533 -1.97
  244.0339 C14H6F2O2- 3 244.0341 -0.98
  245.042 C14H7F2O2- 3 245.042 0.25
  246.0455 C12H7F5- 3 246.0473 -7.3
  247.0387 C11H7F4O2- 2 247.0388 -0.3
  255.0268 C15H5F2O2- 3 255.0263 2.11
  265.0484 C14H8F3O2- 2 265.0482 0.9
  266.052 C12H8F6- 2 266.0536 -5.79
  275.0325 C15H6F3O2- 2 275.0325 -0.04
  295.0371 C15H7F4O2- 1 295.0388 -5.67
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  68.9961 42513.6 999
  73.0091 232.2 5
  93.034 572.5 13
  111.0249 10924.5 256
  112.0295 286.4 6
  117.0357 246.8 5
  134.015 217.1 5
  139.0538 242.1 5
  141.0349 470.4 11
  149.0395 7579 178
  153.0354 428.3 10
  161.0219 863.8 20
  167.0507 2117 49
  168.0551 337 7
  169.0453 6699.7 157
  170.0509 571.1 13
  171.0243 276.3 6
  177.0344 20226.5 475
  178.0399 1440.8 33
  179.0301 348.1 8
  188.0445 478.1 11
  189.0516 309.3 7
  195.0457 7925.2 186
  196.0348 1209.5 28
  196.0511 2553.5 60
  197.0408 23140.4 543
  198.0464 2281.7 53
  199.0377 278.9 6
  205.0296 3492.5 82
  206.0359 1644.6 38
  207.0247 667.4 15
  215.0513 730.4 17
  216.0385 4024.3 94
  217.0453 963.5 22
  219.0397 411.2 9
  224.0271 2437.7 57
  225.0357 13224.6 310
  226.0411 1111.3 26
  227.0313 1541.1 36
  235.0214 546.8 12
  237.0528 337.2 7
  244.0339 16596.6 389
  245.042 14086.2 331
  246.0455 955.7 22
  247.0387 511.1 12
  255.0268 763.7 17
  265.0484 42195.3 991
  266.052 4657.4 109
  275.0325 333.1 7
  295.0371 403.1 9
//