ACCESSION: MSBNK-Athens_Univ-AU240457
RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2404

CH$NAME: Perfluorooctanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈HF₁₅O₂
CH$EXACT_MASS: 413.9737026
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
CH$LINK: CAS 335-93-3
CH$LINK: CHEBI 35549
CH$LINK: PUBCHEM CID:9554
CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9180
CH$LINK: COMPTOX DTXSID8031865

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.711 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 368.9767
MS$FOCUSED_ION: PRECURSOR_M/Z 412.9664
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-014i-0109000000-85e049412c1e14ac87c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9898 C8F3O- 2 168.9907 -5.36
  169.9944 C7[13]CF3O- 1 169.9935 5.51
  196.9844 C4F7O- 1 196.9843 0.68
  218.986 C4F9- 1 218.9862 -0.64
  368.9767 C7F15- 1 368.9766 0.32
  369.9791 C6[13]CF15- 1 369.9794 -0.78
  412.9637 C8F15O2- 1 412.9664 -6.49
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  168.9898 23508 207
  169.9944 1108 9
  196.9844 692 6
  218.986 10264 90
  368.9767 113212 999
  369.9791 6428 56
  412.9637 2692 23
//