MassBank Record: EA273353



 8:2 fluorotelomer unsaturated carboxylic acid; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA273353
RECORD_TITLE: 8:2 fluorotelomer unsaturated carboxylic acid; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2733

CH$NAME: 8:2 fluorotelomer unsaturated carboxylic acid CH$NAME: (2Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Hexadecafluoro-2-decenoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H2F16O2 CH$EXACT_MASS: 457.9799 CH$SMILES: FC(F)(C(/F)=C/C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)/b2-1- CH$LINK: PUBCHEM CID:11733192 CH$LINK: INCHIKEY WHZXTVOEGZRRJM-UPHRSURJSA-N CH$LINK: CHEMSPIDER 9907905
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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 16.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 456.9748 MS$FOCUSED_ION: PRECURSOR_M/Z 456.9727 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: splash10-0006-0009000000-07530b3cbc1ca92e2916 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 392.9764 C9F15- 1 392.9766 -0.6 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 392.9764 10996.4 999 //