ACCESSION: MSBNK-Athens_Univ-AU230359
RECORD_TITLE: Perfluorooctanesulfonamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 2303

CH$NAME: Perfluorooctanesulfonamide
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₂F₁₇NO₂S
CH$EXACT_MASS: 498.9534790
CH$SMILES: NS(=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$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)
CH$LINK: CAS 754-91-6
CH$LINK: CHEBI 138089
CH$LINK: PUBCHEM CID:69785
CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62984
CH$LINK: COMPTOX DTXSID3038939

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.458 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 497.9474
MS$FOCUSED_ION: PRECURSOR_M/Z 497.9462
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$SPLASH: splash10-0002-0000900000-8b9809ebd2cff5f5fdcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.992 C5HF4O2- 5 168.9918 1.33
  218.9919 C6F7N- 5 218.9924 -2.37
  477.9337 C8F16NO2S- 1 477.94 -13.21
  497.9457 C8HF17NO2S- 1 497.9462 -0.94
  498.9427 C7[13]CHF17NO2S- 1 498.949 -12.6
  499.9453 C8HF17NO2[34]S- 1 499.9414 7.71
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  168.992 992 44
  218.9919 408 18
  477.9337 408 18
  497.9457 22300 999
  498.9427 2156 96
  499.9453 1036 46
//