ACCESSION: MSBNK-Athens_Univ-AU272401
RECORD_TITLE: 4-Fluorobenzoylpropionic acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2724

CH$NAME: 4-Fluorobenzoylpropionic acid
CH$NAME: 3-(4-Fluorobenzoyl)propionic acid
CH$NAME: 4-(4-fluorophenyl)-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉FO₃
CH$EXACT_MASS: 196.0535724
CH$SMILES: OC(=O)CCC(=O)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
CH$LINK: CAS 366-77-8
CH$LINK: PUBCHEM CID:101359
CH$LINK: INCHIKEY WUYWHIAAQYQKPP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 91589
CH$LINK: COMPTOX DTXSID30190084

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 6.086 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 197.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0608
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-a59cb5d4efc356294cec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.023 C10H3+ 2 123.0229 0.9
  133.0444 C9H6F+ 1 133.0448 -2.97
  151.0542 C9H8FO+ 1 151.0554 -7.52
  152.0578 C8[13]CH8FO+ 1 152.0593 -9.53
  179.0492 C10H8FO2+ 1 179.0503 -5.78
  180.0521 C9[13]CH8FO2+ 1 180.0542 -11.83
  181.054 C8[13]C2H8FO2+ 1 181.0575 -19.44
  197.0608 C10H10FO3+ 1 197.0608 -0.29
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  123.023 2412 27
  133.0444 840 9
  151.0542 4560 51
  152.0578 620 7
  179.0492 87936 999
  180.0521 10068 114
  181.054 840 9
  197.0608 1456 16
//