ACCESSION: MSBNK-ACES_SU-AS000008
RECORD_TITLE: Perfluorohexanoic 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$NAME: Perfluorohexanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Caproates; Carboxylic acid; Fluoroalkanoic acid; PFAS
CH$FORMULA: C₆HF₁₁O₂
CH$EXACT_MASS: 313.9801
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

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 13.565120
AC$CHROMATOGRAPHY: UOA_RTI 503.359934752
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 268.98373
MS$FOCUSED_ION: PRECURSOR_M/Z 312.9731
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-1490000000-16d6a9191a20d3dedcf1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0137 358350 45
  61.98823 940662 118
  68.99586 321330 40
  101.00203 219989 28
  103.9769 414323 52
  118.99278 4927233 620
  119.9961 1009297 127
  263.20142 107429 14
  268.98373 7936604 999
  269.9859 3991532 502
  279.15671 268617 34
  282.99637 193171 24
  299.02551 187109 24
  312.97418 318205 40
//