ACCESSION: MSBNK-Antwerp_Univ-AN120130
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1494
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 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 369026.21
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-1190000000-0d43a26c550fbddf5558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.996 CF3- 1 68.9958 3.35
108.9901 C3F3O- 2 108.9907 -4.89
111.0249 C6H4FO- 4 111.0252 -2.65
149.0393 C4H6F5- 5 149.0395 -1.59
150.0437 C4H7F5- 1 150.0473 -24.51
154.0217 C3H4F6- 4 154.0223 -4.01
161.0216 C7H4F3O- 3 161.022 -2.43
167.0501 C4H8F5O- 5 167.0501 0.12
169.0452 C4H7F6- 4 169.0457 -3.26
177.0343 C5H6F5O- 5 177.0344 -0.58
178.0399 C8H6F4- 5 178.0411 -6.74
195.0446 C5H8F5O2- 4 195.045 -2.05
196.0502 C11H7F3- 4 196.0505 -1.8
197.0409 C13H6FO- 4 197.0408 0.58
198.0461 C8H7F5- 4 198.0473 -6.36
205.0293 C6H6F5O2- 4 205.0293 -0.17
206.0361 C9H6F4O- 4 206.036 0.15
207.025 C6H5F6O- 4 207.025 -0.27
215.0513 C5H9F6O2- 4 215.0512 0.34
216.0397 C13H6F2O- 3 216.0392 2.18
217.0456 C8H7F6- 3 217.0457 -0.54
219.0416 C13H6F3- 4 219.0427 -5.19
222.0118 C6H4F6O2- 4 222.0121 -1.36
224.0274 C6H6F6O2- 4 224.0277 -1.54
225.0356 C6H7F6O2- 4 225.0356 0.1
226.0427 C9H7F5O- 4 226.0423 1.97
227.032 C11H6F3O2- 3 227.0325 -2.26
235.0191 C10H4F5O- 4 235.0188 1.53
237.052 C13H8F3O- 2 237.0533 -5.25
244.0338 C14H6F2O2- 3 244.0341 -1.27
245.0421 C14H7F2O2- 3 245.042 0.72
246.047 C12H7F5- 3 246.0473 -1.44
247.0344 C14H6F3O- 2 247.0376 -12.94
255.026 C15H5F2O2- 3 255.0263 -1.02
264.0406 C14H7F3O2- 2 264.0404 0.91
265.0483 C14H8F3O2- 2 265.0482 0.49
266.0516 C12H8F6- 2 266.0536 -7.29
275.0312 C13H5F6- 2 275.0301 3.85
276.0366 C13H6F6- 2 276.0379 -4.82
294.0285 C15H6F4O2- 1 294.0309 -8.35
295.0385 C15H7F4O2- 1 295.0388 -0.75
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
68.996 32245.5 174
108.9901 364.4 1
111.0249 6411.1 34
149.0393 1757.7 9
150.0437 324.3 1
154.0217 278.4 1
161.0216 2293.4 12
167.0501 315.7 1
169.0452 2151.8 11
177.0343 7291.8 39
178.0399 710.3 3
195.0446 4450.6 24
196.0502 843 4
197.0409 13200.6 71
198.0461 1970 10
205.0293 2711 14
206.0361 374 2
207.025 623.8 3
215.0513 344 1
216.0397 1148.1 6
217.0456 952.8 5
219.0416 321.5 1
222.0118 486.1 2
224.0274 773.5 4
225.0356 10916.3 58
226.0427 2362.2 12
227.032 2008.2 10
235.0191 453.6 2
237.052 279.5 1
244.0338 9735.2 52
245.0421 15743.8 85
246.047 1769.4 9
247.0344 360.7 1
255.026 1128.7 6
264.0406 219.5 1
265.0483 184864.1 999
266.0516 13702.1 74
275.0312 1115.8 6
276.0366 201.2 1
294.0285 241.2 1
295.0385 1916 10
//
