ACCESSION: MSBNK-Eawag-EQ367554
RECORD_TITLE: Perfluorobutane sulfonic acid (PFBuS); LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3675

CH$NAME: Perfluorobutane sulfonic acid (PFBuS)
CH$NAME: Perfluorobutanesulfonic acid
CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄HF₉O₃S
CH$EXACT_MASS: 299.95027
CH$SMILES: C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F
CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
CH$LINK: CAS 375-73-5
CH$LINK: PUBCHEM CID:67815
CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61132
CH$LINK: COMPTOX DTXSID5030030

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 298.9428
MS$FOCUSED_ION: PRECURSOR_M/Z 298.943
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 1.9.6

PK$SPLASH: splash10-004i-9000000000-6871749e645678391f9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 1.04
  79.9575 O3S- 1 79.9574 1.46
  82.9609 FO2S- 1 82.9609 1.06
  84.9907 CF3O- 1 84.9907 0.2
  98.9559 FO3S- 1 98.9558 1.04
  118.9927 C2F5- 1 118.9926 0.89
  168.9897 C3F7- 1 168.9894 2.06
  218.9864 C4F9- 1 218.9862 1.2
  298.9434 C4F9O3S- 1 298.943 1.2
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9958 567836.4 1
  79.9575 398312896 999
  82.9609 18147708 45
  84.9907 2112202.5 5
  98.9559 148139792 371
  118.9927 3069118.2 7
  168.9897 2018462.4 5
  218.9864 432086.8 1
  298.9434 42306940 106
//