ACCESSION: MSBNK-Athens_Univ-AU595451
RECORD_TITLE: Perfluorotetradecanoic acid (PFTeDA); LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2020.04.11
AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5954

CH$NAME: Perfluorotetradecanoic acid (PFTeDA)
CH$NAME: Perfluorotetradecanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄HF₂₇O₂
CH$EXACT_MASS: 713.9545
CH$SMILES: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
CH$IUPAC: InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
CH$LINK: CAS 376-06-7
CH$LINK: CHEMSPIDER 61139
CH$LINK: INCHIKEY RUDINRUXCKIXAJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67822

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.869 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 712.947
MS$FOCUSED_ION: PRECURSOR_M/Z 712.9473
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-014i-0000009000-92ff6119c4e2226b7cce
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  168.9889 664 29
  218.9853 1036 46
  268.9816 940 41
  318.9779 1348 60
  368.9753 920 41
  418.9704 564 25
  468.9714 336 14
  668.9579 22396 999
  669.9591 968 43
//