ACCESSION: MSBNK-Athens_Univ-AU594352
RECORD_TITLE: 1H,1H,2H,2H-perfluorodecan sulfonate (8:2) (8:2 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 5943
CH$NAME: 1H,1H,2H,2H-perfluorodecan sulfonate (8:2) (8:2 Fluorotelomer sulfonic acid)
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulphonic acid
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H5F17O3S
CH$EXACT_MASS: 527.9688
CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)
CH$LINK: CAS
39108-34-4
CH$LINK: CHEMSPIDER
2284056
CH$LINK: INCHIKEY
ALVYVCQIFHTIRD-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3016044
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 11.111 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 526.9633
MS$FOCUSED_ION: PRECURSOR_M/Z 526.9615
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-0000090000-90cabc0f052603c8cb5d
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
526.9607 392 999
//
