ACCESSION: MSBNK-ACES_SU-AS000006
RECORD_TITLE: Perfluorobutanoic 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$NAME: Perfluorobutanoic acid
CH$NAME: 2,2,3,3,4,4,4-heptafluorobutanoic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Caprylates; Carboxylic acid; Fluoroalkanoic acid; Water repellant; PFAS
CH$FORMULA: C₄HF₇O₂
CH$EXACT_MASS: 213.9865
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

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 9.688442
AC$CHROMATOGRAPHY: UOA_RTI 160.1688737782
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 168.98988
MS$FOCUSED_ION: PRECURSOR_M/Z 212.9793
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-0900000000-c8f98dbce216698f2c7e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.03447 9229 15
  59.01376 55229 91
  78.95914 25609 42
  78.96704 25608 42
  81.95316 4662 8
  90.97125 4370 7
  95.95236 4146 7
  98.92952 7968 13
  108.02213 21232 35
  126.90485 34372 56
  128.99295 7072 12
  132.86787 11566 19
  134.86517 13280 22
  136.94894 6733 11
  138.02022 55156 90
  141.09248 3955 6
  149.09744 9077 15
  153.1284 11858 19
  157.06563 7092 12
  161.00427 5444 9
  168.98988 608968 999
  169.99306 15059 25
  171.99988 300984 494
  176.90701 10640 17
  176.92975 3787 6
  182.00974 75590 124
  185.06073 15928 26
  194.93889 5699 9
  197.11795 12555 21
  201.11298 4395 7
  211.04027 3772 6
  212.97894 5036 8
//