ACCESSION: MSBNK-ACES_SU-AS000009
RECORD_TITLE: Perfluoroheptanoic 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$NAME: Perfluoroheptanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Carboxylic acid; Fluoroalkanoic acid; PFAS
CH$FORMULA: C₇HF₁₃O₂
CH$EXACT_MASS: 363.9769
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

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 14.461520
AC$CHROMATOGRAPHY: UOA_RTI 582.715627192
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 168.98932
MS$FOCUSED_ION: PRECURSOR_M/Z 362.9698
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-0902000000-1ba65381ecffb699b1a8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0138 2170246 34
  61.98833 1080134 17
  79.95764 2328606 37
  98.95604 2144518 34
  118.99256 19895080 314
  130.99248 2051535 32
  168.98932 63305468 999
  169.99268 2067186 33
  180.9895 1854522 29
  230.9859 3659657 58
  296.97903 893334 14
  318.97849 19077772 301
  319.98373 1232947 19
//