ACCESSION: MSBNK-Athens_Univ-AU240362
RECORD_TITLE: Perfluorodecanoic acid; LC-ESI-QTOF; MS2; CE: Ramp 32.3-48.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 32.3-48.5 eV
AC$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 11.086 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0133
MS$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$SPLASH: splash10-014i-0920000000-ad9f3764d26284fbfed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9937 C7FO- 2 118.9939 -0.99
  168.9884 C8F3O- 2 168.9907 -13.68
  169.9904 C7[13]CF3O- 1 169.9935 -18.24
  196.9835 C4F7O- 2 196.9843 -4.01
  218.987 C9F5O- 2 218.9875 -2.05
  268.9813 C5F11- 2 268.983 -6.35
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  118.9937 936 220
  168.9884 4232 999
  169.9904 340 80
  196.9835 476 112
  218.987 1284 303
  268.9813 692 163
//