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MassBank Record: MSBNK-Athens_Univ-AU594250

1H,1H,2H,2H-perfluorooctane sulfonate (6:2) (6:2 Fluorotelomer sulfonic acid); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU594250
RECORD_TITLE: 1H,1H,2H,2H-perfluorooctane sulfonate (6:2) (6:2 Fluorotelomer sulfonic acid); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2020.04.11
AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5942

CH$NAME: 1H,1H,2H,2H-perfluorooctane sulfonate (6:2) (6:2 Fluorotelomer sulfonic acid)
CH$NAME: 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H5F13O3S
CH$EXACT_MASS: 427.9752
CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
CH$LINK: CAS 27619-97-2
CH$LINK: CHEMSPIDER 106865
CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:119688

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.651 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 426.9678
MS$FOCUSED_ION: PRECURSOR_M/Z 426.9679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-004i-0000900000-9b3394708b055eaf8399
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  426.9677 1364 999
//

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