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MassBank Record: MSBNK-Athens_Univ-AU272402

4-Fluorobenzoylpropionic acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU272402
RECORD_TITLE: 4-Fluorobenzoylpropionic acid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.069 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$FOCUSED_ION: BASE_PEAK 197.0599
MS$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$SPLASH: splash10-0fmi-0900000000-7655c31b570a0c42c9c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.045 C8H6F+ 1 121.0448 1.37
  123.0234 C10H3+ 2 123.0229 3.53
  124.026 C9[13]CH3+ 1 124.0268 -6.91
  133.0442 C9H6F+ 1 133.0448 -4.34
  134.0481 C8[13]CH6F+ 1 134.0487 -4.56
  135.0591 C9H8F+ 1 135.0605 -9.82
  151.0541 C9H8FO+ 1 151.0554 -8.18
  152.0571 C8[13]CH8FO+ 1 152.0593 -14.26
  161.0385 C10H6FO+ 1 161.0397 -7.84
  179.0491 C10H8FO2+ 1 179.0503 -6.83
  180.0523 C9[13]CH8FO2+ 1 180.0542 -10.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  121.045 576 20
  123.0234 28668 999
  124.026 2580 89
  133.0442 5000 174
  134.0481 536 18
  135.0591 1984 69
  151.0541 24536 855
  152.0571 2352 81
  161.0385 420 14
  179.0491 23932 833
  180.0523 3176 110
//

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