MassBank Record: MSBNK-BAFG-CSL23111013887
ACCESSION: MSBNK-BAFG-CSL23111013887
RECORD_TITLE: 1H,1H,2H,2H-Perfluorohexanesulphonic acid; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 1H,1H,2H,2H-Perfluorohexanesulphonic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C6H5F9O3S
CH$EXACT_MASS: 327.9816
CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)
CH$LINK: CAS
757124-72-4
CH$LINK: INCHIKEY
TXGIGTRUEITPSC-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.117 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 326.9743
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0560-9015000000-efb871ad9b95b28c6e3d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
79.9549 88 771
80.9626 113.9 999
82.9578 1.2 10
116.9927 1.5 13
154.9895 4.1 35
166.989 1.2 10
182.9834 3.9 34
192.9873 6.7 58
202.9912 5.4 47
238.9925 3.1 27
266.9548 3.7 32
286.9582 16.8 147
306.965 90.6 794
326.9708 24.3 213
//