ACCESSION: MSBNK-ACES_SU-AS000007
RECORD_TITLE: Perfluoropentanoic 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$NAME: Perfluoropentanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CH$COMPOUND_CLASS: Perfluoroalkyl Acids; Carboxylic acid; Valerates; Fluoroalkanoic acid; PFAS
CH$FORMULA: C₅HF₉O₂
CH$EXACT_MASS: 263.9833
CH$SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)

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 12.234110
AC$CHROMATOGRAPHY: UOA_RTI 385.529479381
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 218.9854
MS$FOCUSED_ION: PRECURSOR_M/Z 262.9761
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-2290000000-9e7ac182e57bf0a8e23e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.98822 108861 89
  68.99587 265639 218
  76.9702 98281 81
  79.95732 88765 73
  123.00867 29980 25
  136.93668 86333 71
  153.00717 73123 60
  154.94754 116153 95
  176.92926 29004 24
  183.00481 145142 119
  196.90401 25640 21
  213.0549 176407 145
  214.9137 37102 30
  215.23181 71546 59
  217.00378 42182 35
  218.9854 1217092 999
  255.23225 340296 279
  256.2355 54727 45
//