ACCESSION: MSBNK-Athens_Univ-AU240562
RECORD_TITLE: Perfluorooctanesulfonic acid; LC-ESI-QTOF; MS2; CE: Ramp 32.0-47.9 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2405

CH$NAME: Perfluorooctanesulfonic acid
CH$NAME: Perfluorooctane sulfonic acid
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈HF₁₇O₃S
CH$EXACT_MASS: 499.9374946
CH$SMILES: OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
CH$LINK: CAS 2795-39-3
CH$LINK: CHEBI 39421
CH$LINK: KEGG C18142
CH$LINK: PUBCHEM CID:74483
CH$LINK: INCHIKEY YFSUTJLHUFNCNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67068
CH$LINK: COMPTOX DTXSID3031864

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 32.0-47.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.083 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0133
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9302
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-002b-1230900000-f0e9f2c818e5c6ec5650
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9569 O3S- 1 79.9574 -5.67
  129.9544 CF2O3S- 1 129.9542 1.97
  168.9917 C8F3O- 2 168.9907 6.34
  179.9501 C2F4O3S- 1 179.951 -4.97
  218.9866 C4F9- 1 218.9862 1.89
  229.9477 C3F6O3S- 1 229.9478 -0.28
  279.9404 C4F8O3S- 1 279.9446 -15.14
  498.9301 C8F17O3S- 1 498.9302 -0.2
  499.9366 C7[13]CF17O3S- 1 499.933 7.23
  500.9301 C8F17O3[34]S- 1 500.9255 9.16
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.9569 1360 178
  129.9544 1208 158
  168.9917 352 46
  179.9501 488 64
  218.9866 492 64
  229.9477 1288 169
  279.9404 1212 159
  498.9301 7596 999
  499.9366 896 117
  500.9301 360 47
//