ACCESSION: MSBNK-Eawag-EQ00271753
RECORD_TITLE: Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2717
CH$NAME: Perfluorooctanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CH$COMPOUND_CLASS: N/A
CH$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
AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.442 min
MS$FOCUSED_ION: BASE_PEAK 412.9664
MS$FOCUSED_ION: PRECURSOR_M/Z 412.9664
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 400397983.66
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014i-0900000000-f2db35eb5cd7339d1a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9926 C2F5- 1 118.9926 -0.12
  168.9894 C3F7- 1 168.9894 -0.04
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  118.9926 3491177.5 679
  168.9894 5133388 999
//
