ACCESSION: MSBNK-Antwerp_Univ-AN120131
RECORD_TITLE: Bisphenol AF; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1497
AC$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 317329.53
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-2390000000-74bcce3c6c87029e4194
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.996 CF3- 1 68.9958 3.98
73.0089 C6H- 3 73.0084 7.59
84.9913 CF3O- 1 84.9907 7.64
111.0253 C6H4FO- 4 111.0252 0.92
141.035 C10H5O- 4 141.0346 3.19
149.0395 C4H6F5- 5 149.0395 0.15
161.0212 C10H3F2- 3 161.0208 2.46
167.0495 C4H8F5O- 5 167.0501 -3.3
168.038 C12H5F- 4 168.0381 -0.28
168.0563 C7H8F4- 4 168.0568 -2.8
169.046 C12H6F- 4 169.0459 0.79
177.0343 C5H6F5O- 5 177.0344 -0.45
178.0385 C8H6F4- 3 178.0411 -14.6
189.0508 C12H7F2- 3 189.0521 -7.2
195.0453 C13H7O2- 4 195.0452 0.6
196.0344 C10H6F2O2- 4 196.0341 1.61
196.0521 C8H8F4O- 4 196.0517 2.3
197.0411 C13H6FO- 4 197.0408 1.31
198.0454 C8H7F5- 4 198.0473 -10.04
205.0295 C14H5O2- 4 205.0295 0.07
207.0245 C6H5F6O- 4 207.025 -2.41
215.051 C5H9F6O2- 4 215.0512 -1.23
216.0397 C13H6F2O- 3 216.0392 2.1
217.0477 C10H8F3O2- 3 217.0482 -2.42
224.0271 C9H5F5O- 4 224.0266 2.42
225.0355 C6H7F6O2- 4 225.0356 -0.5
226.0401 C12H6F4- 4 226.0411 -4.41
227.0313 C14H5F2O- 3 227.0314 -0.61
235.0202 C15H4FO2- 4 235.0201 0.37
244.034 C14H6F2O2- 3 244.0341 -0.55
245.0421 C14H7F2O2- 3 245.042 0.54
246.0458 C12H7F5- 3 246.0473 -6.09
247.0349 C14H6F3O- 2 247.0376 -11.15
255.0273 C15H5F2O2- 3 255.0263 4.01
263.0313 C14H6F3O2- 2 263.0325 -4.53
265.0484 C14H8F3O2- 2 265.0482 0.63
266.0517 C12H8F6- 2 266.0536 -7.12
275.0311 C13H5F6- 2 275.0301 3.54
295.038 C15H7F4O2- 1 295.0388 -2.54
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
68.996 39221.3 422
73.0089 761.6 8
84.9913 270.2 2
111.0253 8109 87
141.035 260 2
149.0395 3730.5 40
161.0212 1895.5 20
167.0495 305.8 3
168.038 303.4 3
168.0563 391.4 4
169.046 5405.9 58
177.0343 12614.5 135
178.0385 1278 13
189.0508 251.7 2
195.0453 7340.8 78
196.0344 730 7
196.0521 1411.8 15
197.0411 22144.3 238
198.0454 2408.3 25
205.0295 4402 47
207.0245 1430.8 15
215.051 522.7 5
216.0397 3099.2 33
217.0477 1210 13
224.0271 1592.4 17
225.0355 12472 134
226.0401 2101.6 22
227.0313 1614 17
235.0202 334 3
244.034 15729.5 169
245.0421 18189.7 195
246.0458 2101.9 22
247.0349 401.5 4
255.0273 1006.1 10
263.0313 252.2 2
265.0484 92834.7 999
266.0517 5856 63
275.0311 806.6 8
295.038 699.1 7
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