ACCESSION: MSBNK-Eawag-EQ500354
RECORD_TITLE: Perfluoropropanesulfonic Acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5003

CH$NAME: Perfluoropropanesulfonic Acid
CH$NAME: 1,1,2,2,3,3,3-Heptafluoro-1-propanesulfonic 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: 249.9535
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$LINK: CHEMSPIDER 8035470
CH$LINK: COMPTOX DTXSID30870531

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.265 min

MS$FOCUSED_ION: BASE_PEAK 248.9461
MS$FOCUSED_ION: PRECURSOR_M/Z 248.9462
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 742265984
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 2.99.4

PK$SPLASH: splash10-004j-9120000000-4b3ea8ff88238d8cc1e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 -0.07
  82.9608 FO2S- 1 82.9609 -1.07
  98.9558 FO3S- 1 98.9558 -0.14
  118.9925 C2F5- 1 118.9926 -0.96
  168.9894 C3F7- 1 168.9894 -0.02
  248.9463 C3F7O3S- 1 248.9462 0.36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.9574 95981248 999
  82.9608 6554645 68
  98.9558 26725192 278
  118.9925 14258991 148
  168.9894 4000941.5 41
  248.9463 35228688 366
//