ACCESSION: MSBNK-ACES_SU-AS000013
RECORD_TITLE: Perfluorooctanesulfonic acid; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-
DATE: 2020.05.07
AUTHORS: ACESx, Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Perfluorooctanesulfonic acid
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Organosulfonic acid; PFAS
CH$FORMULA: C₈HF₁₇O₃S
CH$EXACT_MASS: 499.9375
CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.690740
AC$CHROMATOGRAPHY: UOA_RTI 691.534909054
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 498.92871
MS$FOCUSED_ION: PRECURSOR_M/Z 498.7325
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014j-4450900000-4316cd83662cc7a3324c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.95731 43666048 453
  98.95609 15251896 158
  168.98935 50965236 528
  171.99934 9552575 99
  218.98679 56057780 581
  219.98877 2305934 24
  223.00023 9916070 103
  268.98355 9447630 98
  269.98566 2579387 27
  272.99689 2208328 23
  307.18784 3231058 33
  313.23795 6162011 64
  330.97919 2189434 23
  418.97366 22892036 237
  422.98859 10165501 105
  498.92871 96389288 999
//