ACCESSION: MSBNK-LCSB-LU038054
RECORD_TITLE: Bisphenol AF; LC-ESI-QFT; MS2; CE: 60; 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 4824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4819
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 70717126.20898
MS$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$SPLASH: splash10-014i-2290000000-b16ddfe4624311baf856
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 0.27
84.9906 CF3O- 1 84.9907 -0.73
108.0217 C6H4O2- 2 108.0217 0.13
108.9906 C3F3O- 2 108.9907 -0.29
111.0252 C6H4FO- 4 111.0252 0
141.0347 C10H5O- 4 141.0346 1
149.0397 C12H5- 4 149.0397 0.2
153.0345 C3H6F5O- 5 153.0344 0.47
161.022 C7H4F3O- 3 161.022 0.47
167.0502 C12H7O- 5 167.0502 -0.13
169.0459 C12H6F- 4 169.0459 0.16
171.0451 C11H7O2- 4 171.0452 -0.45
177.0346 C13H5O- 5 177.0346 0.04
178.0425 C13H6O- 5 178.0424 0.4
185.0407 C4H7F6O- 5 185.0407 0.41
187.0565 C12H8FO- 5 187.0565 0.33
195.0451 C13H7O2- 4 195.0452 -0.11
196.0531 C13H8O2- 4 196.053 0.37
197.0408 C13H6FO- 4 197.0408 -0.09
199.0371 C10H6F3O- 3 199.0376 -2.52
201.0358 C12H6FO2- 5 201.0357 0.39
205.0295 C14H5O2- 4 205.0295 -0.12
207.0252 C14H4FO- 4 207.0252 -0.03
213.0359 C13H6FO2- 4 213.0357 0.72
215.0515 C13H8FO2- 4 215.0514 0.38
216.0392 C13H6F2O- 3 216.0392 -0.18
217.047 C13H7F2O- 3 217.047 -0.03
221.0238 C9H5F4O2- 3 221.0231 3.22
223.0402 C9H7F4O2- 2 223.0388 6.63
223.0595 C12H9F2O2- 3 223.0576 8.62
224.0279 C14H5FO2- 4 224.0279 0.11
225.0358 C14H6FO2- 4 225.0357 0.39
227.0316 C14H5F2O- 3 227.0314 0.8
235.0199 C7H5F6O2- 4 235.0199 -0.04
237.0536 C13H8F3O- 2 237.0533 1.58
241.0306 C9H6F5O2- 3 241.0293 5.04
244.0341 C14H6F2O2- 3 244.0341 0.03
245.0419 C14H7F2O2- 3 245.042 -0.15
246.0496 C14H8F2O2- 3 246.0498 -0.95
247.0374 C14H6F3O- 2 247.0376 -0.88
255.0265 C15H5F2O2- 3 255.0263 0.65
265.0482 C14H8F3O2- 2 265.0482 0.06
275.0324 C15H6F3O2- 2 275.0325 -0.64
295.0385 C15H7F4O2- 1 295.0388 -0.83
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
68.9958 5424287.5 445
84.9906 20175.7 1
108.0217 136039.4 11
108.9906 25235.3 2
111.0252 1322438 108
141.0347 14511.7 1
149.0397 160193.1 13
153.0345 108129.2 8
161.022 274892.7 22
167.0502 95063.8 7
169.0459 235484.2 19
171.0451 29172.9 2
177.0346 991843 81
178.0425 14783.5 1
185.0407 55847.2 4
187.0565 258724.4 21
195.0451 850064 69
196.0531 61964.9 5
197.0408 1481845.5 121
199.0371 35832.9 2
201.0358 35523.3 2
205.0295 456701.3 37
207.0252 90080.7 7
213.0359 138275.5 11
215.0515 961981.2 78
216.0392 139525.4 11
217.047 173635.1 14
221.0238 14566.7 1
223.0402 53190.1 4
223.0595 60195 4
224.0279 135255.8 11
225.0358 1834166.9 150
227.0316 227070.5 18
235.0199 45901.3 3
237.0536 17872.2 1
241.0306 36519.1 2
244.0341 1724825.6 141
245.0419 2178394.5 178
246.0496 42056.7 3
247.0374 35980.2 2
255.0265 151155.8 12
265.0482 12176363 999
275.0324 69969.9 5
295.0385 61333.3 5
//
