ACCESSION: MSBNK-Eawag-EQ01045055
RECORD_TITLE: PFPrS; LC-ESI-QFT; MS2; CE: 75%; 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 10450

CH$NAME: PFPrS
CH$NAME: Perfluoropropanesulfonic acid
CH$NAME: 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃HF₇O₃S
CH$EXACT_MASS: 249.953462432
CH$SMILES: C(C(F)(F)F)(C(F)(F)S(=O)(=O)O)(F)F
CH$IUPAC: InChI=1S/C3HF7O3S/c4-1(5,2(6,7)8)3(9,10)14(11,12)13/h(H,11,12,13)
CH$LINK: PUBCHEM CID:9859771
CH$LINK: INCHIKEY XBWQFDNGNOOMDZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8035470

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$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 4.700 min

MS$FOCUSED_ION: BASE_PEAK 248.9461
MS$FOCUSED_ION: PRECURSOR_M/Z 248.9462
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$SPLASH: splash10-004i-9000000000-2ac0d5072b76a361ff0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 0.34
  82.961 FO2S- 1 82.9609 1.66
  98.9558 FO3S- 1 98.9558 0.23
  118.9928 C2F5- 1 118.9926 2.35
  168.9895 C3F7- 1 168.9894 1.04
  248.9465 C3F7O3S- 1 248.9462 1.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.9574 67162184 999
  82.961 2019693 30
  98.9558 15266278 227
  118.9928 2047677.6 30
  168.9895 545179.8 8
  248.9465 1685200.6 25
//