MassBank Record: MSBNK-Athens_Univ-AU272404
ACCESSION: MSBNK-Athens_Univ-AU272404
RECORD_TITLE: 4-Fluorobenzoylpropionic acid; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 6.093 min
AC$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 197.0597
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$SPLASH: splash10-00di-0900000000-4a860dc029a118b4a965
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.044 C8H6F+ 1 121.0448 -6.94
123.0233 C10H3+ 2 123.0229 3.28
124.0268 C9[13]CH3+ 1 124.0268 -0.38
133.0438 C9H6F+ 1 133.0448 -7.64
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
121.044 792 72
123.0233 10884 999
124.0268 1188 109
133.0438 2132 195
//