ACCESSION: MSBNK-Athens_Univ-AU238157
RECORD_TITLE: Perfluorobutanoic 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 2381

CH$NAME: Perfluorobutanoic acid
CH$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: 213.9864768
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)F
CH$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$LINK: PUBCHEM CID:9777
CH$LINK: INCHIKEY YPJUNDFVDDCYIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9394
CH$LINK: COMPTOX DTXSID4059916

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

MS$FOCUSED_ION: BASE_PEAK 168.9899
MS$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 2.10.0

PK$SPLASH: splash10-014i-0900000000-b8fa77ba498d28abcc77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9893 C3F7- 1 168.9894 -0.38
  212.9785 C4F7O2- 1 212.9792 -3.32
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  168.9893 39184 999
  212.9785 508 12
//