MassBank Record: EA273258



 6:2 fluorotelomer unsaturated carboxylic acid; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA273258
RECORD_TITLE: 6:2 fluorotelomer unsaturated carboxylic acid; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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 2732

CH$NAME: 6:2 fluorotelomer unsaturated carboxylic acid CH$NAME: (2E)-3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-2-octenoic acid CH$NAME: 2-Octenoic acid, 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-, (2E)- CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H2F12O2 CH$EXACT_MASS: 357.9863 CH$SMILES: FC(F)(C(/F)=C\C(O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F CH$IUPAC: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)/b2-1+ CH$LINK: INCHIKEY BKOBFLVYTXYFQZ-OWOJBTEDSA-N CH$LINK: CHEMSPIDER 28290257
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 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 13.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 356.9804 MS$FOCUSED_ION: PRECURSOR_M/Z 356.979 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: splash10-0006-0090000000-85a05853c76f9fd630c9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 292.9825 C7F11- 1 292.983 -1.65 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 292.9825 206824.8 999 //