ACCESSION: MSBNK-Athens_Univ-AU240657
RECORD_TITLE: Perfluorohexanoic 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 2406

CH$NAME: Perfluorohexanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆HF₁₁O₂
CH$EXACT_MASS: 313.9800897
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
CH$LINK: CAS 307-24-4
CH$LINK: CHEBI 83492
CH$LINK: PUBCHEM CID:67542
CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60864
CH$LINK: COMPTOX DTXSID3031862

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 7.761 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 268.9832
MS$FOCUSED_ION: PRECURSOR_M/Z 312.9728
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$SPLASH: splash10-014i-0090000000-ed5ecde3a693ff3dbd81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9936 C2F5- 1 118.9926 8.7
  246.9808 C5F9O- 1 246.9811 -1.11
  268.9828 C5F11- 1 268.983 -0.65
  269.9863 C4[13]CF11- 1 269.9858 1.85
  312.971 C6F11O2- 1 312.9728 -5.85
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  118.9936 1436 15
  246.9808 1360 15
  268.9828 90512 999
  269.9863 5840 64
  312.971 1860 20
//