ACCESSION: MSBNK-Eawag-EQ01145357
RECORD_TITLE: PFEESA; LC-ESI-QFT; MS2; CE: 120%; 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 11453

CH$NAME: PFEESA
CH$NAME: 1,1,2,2-Tetrafluoro-2-(perfluoroethoxy)ethanesulfonic acid
CH$NAME: 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄HF₉O₄S
CH$EXACT_MASS: 315.945183492
CH$SMILES: C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F
CH$IUPAC: InChI=1S/C4HF9O4S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16/h(H,14,15,16)
CH$LINK: PUBCHEM CID:2776108
CH$LINK: INCHIKEY RJGUAQKOHAABLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2056431

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342
AC$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 6.071 min

MS$FOCUSED_ION: BASE_PEAK 314.9379
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9379
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$SPLASH: splash10-014i-9000000000-f4b9615211dcd16a9a7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.16
  79.9576 O3S- 1 79.9574 2.44
  82.9611 FO2S- 1 82.9609 2.67
  98.9554 FO3S- 1 98.9558 -3.24
  134.9877 C2F5O- 1 134.9875 1.61
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.9958 4193283.5 999
  79.9576 133666.7 31
  82.9611 210638.7 50
  98.9554 185708 44
  134.9877 165277.5 39
//