ACCESSION: MSBNK-BAFG-CSL23111013910
RECORD_TITLE: 2H,2H,3H,3H-Perfluorodecanoic acid; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2H,2H,3H,3H-Perfluorodecanoic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₅F₁₅O₂
CH$EXACT_MASS: 442.005
CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)
CH$LINK: CAS 812-70-4
CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.147 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 440.9977
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-2493000000-1f68ca825dae4b4f7696
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.0032 1.5 84
  62.9858 1 56
  92.9926 2.1 117
  97.9944 1.6 89
  116.9933 0.8 44
  147.9921 3.3 185
  154.9922 0.8 44
  166.9896 1.5 84
  178.9917 0.5 28
  192.9828 0.8 44
  197.9879 4.1 230
  216.9854 3 168
  242.9831 2.1 117
  247.9838 1.6 89
  266.9822 17.8 999
  316.9792 9.7 544
  332.9663 0.4 22
//