ACCESSION: MSBNK-Athens_Univ-AU240462
RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QTOF; MS2; CE: Ramp 28.5-42.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 28.5-42.8 eV
AC$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 9.682 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0134
MS$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$SPLASH: splash10-014i-0900000000-1b41340ac6d9a3aa8adc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9943 C7FO- 2 118.9939 3.35
  162.9841 C3F5O2- 1 162.9824 10.4
  168.9884 C3F7- 2 168.9894 -6.02
  169.9905 C2[13]CF7- 1 169.9922 -9.75
  196.9831 C4F7O- 1 196.9843 -6.21
  218.9873 C4F9- 1 218.9862 5.21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  118.9943 940 103
  162.9841 432 47
  168.9884 9060 999
  169.9905 384 42
  196.9831 464 51
  218.9873 612 67
//