MassBank Record: MSBNK-Athens_Univ-AU594152
ACCESSION: MSBNK-Athens_Univ-AU594152
RECORD_TITLE: 1H,1H,2H,2H-perfluorohexanesulfonate (4:2) (4:2 Fluorotelomer sulfonic acid); LC-ESI-QTOF; MS2; CE: 30 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 5941
CH$NAME: 1H,1H,2H,2H-perfluorohexanesulfonate (4:2) (4:2 Fluorotelomer sulfonic acid)
CH$NAME: 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5F9O3S
CH$EXACT_MASS: 327.9816
CH$SMILES: CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C6H5F9O3S/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18/h2H,1H3,(H,16,17,18)
CH$LINK: CAS
757124-72-4
CH$LINK: INCHIKEY
OYEMCXOSIPKXPY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:122480878
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.622 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 326.9735
MS$FOCUSED_ION: PRECURSOR_M/Z 326.9743
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: splash10-0a4i-0009000000-12541e297148a623f441
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
306.9663 544 999
//
