ACCESSION: MSBNK-Eawag-EA273259
RECORD_TITLE: 6:2 fluorotelomer unsaturated carboxylic acid; LC-ESI-ITFT; MS2; CE: 30%; 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 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
CH$LINK: COMPTOX DTXSID30891463

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 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$SPLASH: splash10-0006-0090000000-4fead4571d7d1c75e6fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
292.9828 C7F11- 1 292.983 -0.66
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
292.9828 208536 999
//