MassBank Record: MSBNK-Athens_Univ-AU595252
ACCESSION: MSBNK-Athens_Univ-AU595252
RECORD_TITLE: Perfluorododecanoic acid (PFDoDA); LC-ESI-QTOF; MS2; CE: 30 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 5952
CH$NAME: Perfluorododecanoic acid (PFDoDA)
CH$NAME: Perfluorododecanoic acid
CH$NAME: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12HF23O2
CH$EXACT_MASS: 613.9609
CH$SMILES: C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
CH$IUPAC: InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
CH$LINK: CAS
307-55-1
CH$LINK: CHEBI
90633
CH$LINK: CHEMSPIDER
60867
CH$LINK: INCHIKEY
CXGONMQFMIYUJR-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:67545
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 12.115 min
AC$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 612.9534
MS$FOCUSED_ION: PRECURSOR_M/Z 612.9537
MS$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$SPLASH: splash10-014i-0893000000-be9060e679afbc971ffa
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
168.9891 2744 999
218.9856 1272 463
268.9834 1584 576
318.9783 844 307
368.9753 320 116
//