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MassBank Record: MSBNK-ACES_SU-AS000011

Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ACES_SU-AS000011
RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-
DATE: 2020.05.07
AUTHORS: ACESx, Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Perfluorooctanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Caprylates; Carboxylic acid; Fluoroalkanoic acid; Water repellant; PFAS
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.9737
CH$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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.142900
AC$CHROMATOGRAPHY: UOA_RTI 643.03622259
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 168.98938
MS$FOCUSED_ION: PRECURSOR_M/Z 412.9660
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-3922000000-8d836dcfc5b7b17a7e43
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.95728 29633804 228
  80.96526 37508164 288
  118.99259 8369124 64
  168.98938 129992928 999
  169.99263 4252521 33
  171.99934 22079892 170
  218.98685 31310052 241
  221.9955 5876583 45
  280.98334 3485880 27
  368.97708 25614394 197
  369.97995 2051205 16
  371.98578 11471320 88
  406.96143 9270619 71
  408.97009 4597293 35
//

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