MassBank Record: MSBNK-Eawag-EQ01145356
ACCESSION: MSBNK-Eawag-EQ01145356
RECORD_TITLE: PFEESA; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00lr-9600000000-132497cee500134404a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 0.05
79.9574 O3S- 1 79.9574 1
82.9609 FO2S- 1 82.9609 0.83
98.9558 FO3S- 1 98.9558 0.62
134.9875 C2F5O- 1 134.9875 0.36
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
68.9958 3708265.8 999
79.9574 59911.7 16
82.9609 694222.2 187
98.9558 338820.2 91
134.9875 3574515.2 962
//