ACCESSION: MSBNK-Athens_Univ-AU240357
RECORD_TITLE: Perfluorodecanoic acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2403

CH$NAME: Perfluorodecanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀HF₁₉O₂
CH$EXACT_MASS: 513.9673155
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
CH$LINK: CAS 335-76-2
CH$LINK: CHEBI 35546
CH$LINK: PUBCHEM CID:9555
CH$LINK: INCHIKEY PCIUEQPBYFRTEM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9181
CH$LINK: COMPTOX DTXSID3031860

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.083 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 468.9705
MS$FOCUSED_ION: PRECURSOR_M/Z 512.96
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-014i-0010900000-3dd321c7f79b21d622c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9899 C3F7- 2 168.9894 2.84
  218.9856 C4F9- 2 218.9862 -2.67
  268.9822 C5F11- 2 268.983 -3
  318.9772 C6F13- 1 318.9798 -8.03
  468.9702 C9F19- 1 468.9702 -0.03
  469.9733 C8[13]CF19- 1 469.973 0.66
  512.9583 C10F19O2- 1 512.96 -3.35
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  168.9899 4516 23
  218.9856 15008 78
  268.9822 14536 76
  318.9772 2852 14
  468.9702 190824 999
  469.9733 12916 67
  512.9583 8832 46
//