ACCESSION: MSBNK-Eawag-EA271752
RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2717

CH$NAME: Perfluorooctanoic acid
CH$NAME: PFOA
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorocaprylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈HF₁₅O₂
CH$EXACT_MASS: 413.9737
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$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$LINK: CAS 335-67-1
CH$LINK: PUBCHEM CID:9554
CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9180
CH$LINK: COMPTOX DTXSID8031865

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 412.9664
MS$FOCUSED_ION: PRECURSOR_M/Z 412.9664
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-014i-0219000000-97cdfe7ffa42de297b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9891 C3F7- 1 168.9894 -1.49
  218.9854 C4F9- 1 218.9862 -3.69
  368.9756 C7F15- 1 368.9766 -2.81
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  168.9891 23870 275
  218.9854 10468.4 120
  368.9756 86513.5 999
//