ACCESSION: MSBNK-Eawag-EQ01143554
RECORD_TITLE: PFEtS; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11435

CH$NAME: PFEtS
CH$NAME: Pentafluoroethanesulfonic acid
CH$NAME: 1,1,2,2,2-pentafluoroethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂HF₅O₃S
CH$EXACT_MASS: 199.956655992
CH$SMILES: C(C(F)(F)S(=O)(=O)O)(F)(F)F
CH$IUPAC: InChI=1S/C2HF5O3S/c3-1(4,5)2(6,7)11(8,9)10/h(H,8,9,10)
CH$LINK: PUBCHEM CID:10219841
CH$LINK: INCHIKEY GKNWQHIXXANPTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8395333

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.768 min

MS$FOCUSED_ION: BASE_PEAK 198.9493
MS$FOCUSED_ION: PRECURSOR_M/Z 198.9494
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-004j-9400000000-704c4b90b6f78f9b8c46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.16
  79.9574 O3S- 1 79.9574 0.05
  82.9608 FO2S- 1 82.9609 -0.18
  98.9559 FO3S- 1 98.9558 0.93
  118.9925 C2F5- 1 118.9926 -0.79
  198.9493 C2F5O3S- 1 198.9494 -0.15
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  68.9958 274094.2 79
  79.9574 3432614.5 999
  82.9608 209088.1 60
  98.9559 339200.8 98
  118.9925 200610.7 58
  198.9493 2001480 582
//