ACCESSION: MSBNK-Athens_Univ-AU594451
RECORD_TITLE: Perfluorobutanoic acid (PFBuA); 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 5944

CH$NAME: Perfluorobutanoic acid (PFBuA)
CH$NAME: Heptafluorobutyric acid
CH$NAME: 2,2,3,3,4,4,4-heptafluorobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄HF₇O₂
CH$EXACT_MASS: 213.9865
CH$SMILES: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
CH$IUPAC: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
CH$LINK: CAS 375-22-4
CH$LINK: CHEBI 39426
CH$LINK: CHEMSPIDER 9394
CH$LINK: INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9777

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 4.872 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 212.9788
MS$FOCUSED_ION: PRECURSOR_M/Z 212.9792
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$SPLASH: splash10-014i-0900000000-ac638fab2d5cd363454a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
168.9884 956 999
//