ACCESSION: MSBNK-LCSB-LU038053
RECORD_TITLE: Bisphenol AF; LC-ESI-QFT; MS2; CE: 45; 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 4798
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4796
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 51122623.20117
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$SPLASH: splash10-014i-1090000000-c13f379916ce720fdeab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9957 CF3- 1 68.9958 -0.51
  108.9906 C3F3O- 2 108.9907 -0.22
  111.0251 C6H4FO- 4 111.0252 -0.55
  161.0219 C7H4F3O- 3 161.022 -0.76
  195.045 C5H8F5O2- 4 195.045 0.08
  198.0485 C5H8F6O- 4 198.0485 0.19
  205.0294 C14H5O2- 4 205.0295 -0.35
  215.0514 C13H8FO2- 4 215.0514 0.31
  217.0469 C13H7F2O- 3 217.047 -0.59
  225.0357 C14H6FO2- 4 225.0357 -0.01
  227.0311 C14H5F2O- 3 227.0314 -1.28
  244.034 C14H6F2O2- 3 244.0341 -0.6
  245.0418 C14H7F2O2- 3 245.042 -0.71
  246.0493 C14H8F2O2- 3 246.0498 -2.13
  247.0366 C14H6F3O- 2 247.0376 -4.03
  255.0268 C15H5F2O2- 3 255.0263 1.85
  265.048 C14H8F3O2- 2 265.0482 -0.87
  266.0555 C14H9F3O2- 2 266.056 -2.06
  275.0324 C15H6F3O2- 2 275.0325 -0.42
  295.0386 C15H7F4O2- 1 295.0388 -0.42
  315.0453 C15H8F5O2- 1 315.045 0.84
  335.0507 C15H9F6O2- 1 335.0512 -1.49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  68.9957 3879174.2 144
  108.9906 31601.7 1
  111.0251 266827 9
  161.0219 411281.4 15
  195.045 191536.2 7
  198.0485 44291.4 1
  205.0294 57364.9 2
  215.0514 191103.1 7
  217.0469 34502.6 1
  225.0357 470679.7 17
  227.0311 85711.5 3
  244.034 318703.3 11
  245.0418 880214.1 32
  246.0493 141857.3 5
  247.0366 37259.9 1
  255.0268 128585.4 4
  265.048 26869318 999
  266.0555 33142.5 1
  275.0324 139273.7 5
  295.0386 395136.7 14
  315.0453 168639.5 6
  335.0507 29365.1 1
//