ACCESSION: MSBNK-Eawag-EA292513
RECORD_TITLE: 1H,1H,2H,2H-perfluorodecylphosphate; LC-ESI-ITFT; MS2; CE: 90%; 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 2925

CH$NAME: 1H,1H,2H,2H-perfluorodecylphosphate
CH$NAME: 8:2PAP
CH$NAME: 8:2 Fluorotelomer phosphate monoester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₆F₁₇O₄P
CH$EXACT_MASS: 543.9732
CH$SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
CH$LINK: CAS 576-16-9
CH$LINK: PUBCHEM CID:10143739
CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8319248
CH$LINK: COMPTOX DTXSID60874027

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 14.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 301.1404
MS$FOCUSED_ION: PRECURSOR_M/Z 544.9805
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$SPLASH: splash10-0002-9000000000-35b23cdce4ef1b1e7f6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9734 H2O3P+ 1 80.9736 -2.68
  98.9839 H4O4P+ 1 98.9842 -2.54
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  80.9734 2672.2 31
  98.9839 85178.6 999
//