ACCESSION: MSBNK-Eawag-EA292460
RECORD_TITLE: Perfluorooctyl phosphate; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 2924

CH$NAME: Perfluorooctyl phosphate
CH$NAME: 6:2PAP
CH$NAME: 1H,1H,2H,2H-perfluorooctyllphosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆F₁₃O₄P
CH$EXACT_MASS: 443.9796
CH$SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290256
CH$LINK: COMPTOX DTXSID90558000

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 12.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 442.9725
MS$FOCUSED_ION: PRECURSOR_M/Z 442.9723
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$SPLASH: splash10-0002-9010000000-57173246a606c4c2e986
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9591 O3P- 1 78.9591 0.2
  96.9695 H2O4P- 1 96.9696 -1.22
  205.0148 C7H5F3N2P- 3 205.0148 0.08
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9591 1820.9 180
  96.9695 10075.6 999
  205.0148 1554.8 154
//