ACCESSION: MSBNK-Athens_Univ-AU595653
RECORD_TITLE: Perfluoropentane sulfonic acid (PFPeS); LC-ESI-QTOF; MS2; CE: 40 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 5956

CH$NAME: Perfluoropentane sulfonic acid (PFPeS)
CH$NAME: 1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-
CH$NAME: 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅HF₁₁O₃S
CH$EXACT_MASS: 349.9471
CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F
CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)
CH$LINK: CAS 2706-91-4
CH$LINK: CHEMSPIDER 68427
CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:75922

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.873 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 348.9389
MS$FOCUSED_ION: PRECURSOR_M/Z 348.9398
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$SPLASH: splash10-0002-0009000000-7097e1f7c94764ab0d3c
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
348.9415 628 999
//