ACCESSION: MSBNK-LCSB-LU038056
RECORD_TITLE: Bisphenol AF; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 380
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4799
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4798
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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: OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)(C(F)(F)F)C(F)(F)F
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.625 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 335.0513
MS$FOCUSED_ION: PRECURSOR_M/Z 335.0512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65199471.47266
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 2.99.2

PK$SPLASH: splash10-014i-6920000000-d85bba5c437d3f3b133f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 -0.06
  91.0189 C6H3O- 3 91.0189 -0.53
  108.0216 C6H4O2- 2 108.0217 -0.36
  108.9907 C3F3O- 2 108.9907 0.2
  111.0251 C6H4FO- 4 111.0252 -0.2
  141.0347 C10H5O- 4 141.0346 1.11
  149.0396 C12H5- 4 149.0397 -0.31
  161.0219 C7H4F3O- 3 161.022 -0.29
  167.0502 C12H7O- 5 167.0502 -0.22
  169.0459 C12H6F- 4 169.0459 -0.11
  171.0452 C11H7O2- 4 171.0452 0.35
  177.0346 C13H5O- 5 177.0346 -0.13
  178.0425 C13H6O- 5 178.0424 0.23
  185.0407 C4H7F6O- 5 185.0407 0.33
  187.0565 C12H8FO- 5 187.0565 0.25
  195.0451 C5H8F5O2- 4 195.045 0.39
  196.0533 C13H8O2- 4 196.053 1.54
  197.0408 C13H6FO- 4 197.0408 0.06
  198.0482 C5H8F6O- 4 198.0485 -1.35
  201.0358 C12H6FO2- 5 201.0357 0.47
  205.0295 C14H5O2- 4 205.0295 -0.2
  207.0251 C14H4FO- 4 207.0252 -0.26
  216.0392 C13H6F2O- 3 216.0392 -0.25
  217.0468 C13H7F2O- 3 217.047 -0.94
  221.024 C9H5F4O2- 3 221.0231 4.12
  223.0593 C12H9F2O2- 3 223.0576 7.8
  224.0279 C14H5FO2- 4 224.0279 -0.23
  225.0357 C14H6FO2- 4 225.0357 -0.22
  227.0312 C14H5F2O- 3 227.0314 -0.81
  244.034 C14H6F2O2- 3 244.0341 -0.72
  245.0418 C14H7F2O2- 3 245.042 -0.59
  265.0478 C14H8F3O2- 2 265.0482 -1.33
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  68.9958 7497022.5 999
  91.0189 110520.2 14
  108.0216 26773.8 3
  108.9907 12678.5 1
  111.0251 1470907.6 196
  141.0347 125846.9 16
  149.0396 2511054.5 334
  161.0219 38015.5 5
  167.0502 1004035.8 133
  169.0459 328795.8 43
  171.0452 21251.6 2
  177.0346 2738332.2 364
  178.0425 99460.5 13
  185.0407 46314.4 6
  187.0565 284960 37
  195.0451 1087878.5 144
  196.0533 17453.5 2
  197.0408 438918.2 58
  198.0482 35699.3 4
  201.0358 11055.6 1
  205.0295 178155.6 23
  207.0251 108142.3 14
  216.0392 748891.9 99
  217.0468 35929.1 4
  221.024 9443.1 1
  223.0593 45212 6
  224.0279 398920.8 53
  225.0357 272318.2 36
  227.0312 51722.1 6
  244.034 644541.9 85
  245.0418 156241.2 20
  265.0478 181742 24
//