ACCESSION: MSBNK-Athens_Univ-AU272406
RECORD_TITLE: 4-Fluorobenzoylpropionic acid; LC-ESI-QTOF; MS2; CE: Ramp 17.9-26.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.9-26.8 eV
AC$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 6.097 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$FOCUSED_ION: BASE_PEAK 197.0603
MS$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$SPLASH: splash10-0fmi-0900000000-35aef866c8ce69f63916
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0527 C9H7+ 2 115.0542 -13.46
  121.0442 C8H6F+ 1 121.0448 -4.81
  123.0235 C10H3+ 2 123.0229 4.87
  124.0267 C9[13]CH3+ 1 124.0268 -1.26
  133.0438 C9H6F+ 1 133.0448 -7.18
  134.0466 C8[13]CH6F+ 1 134.0487 -15.51
  135.0589 C9H8F+ 1 135.0605 -11.18
  136.0182 C7H4O3+ 1 136.0155 20.11
  151.0544 C9H8FO+ 1 151.0554 -6.66
  152.0581 C8[13]CH8FO+ 1 152.0593 -7.81
  161.0383 C10H6FO+ 1 161.0397 -9
  179.0493 C10H8FO2+ 1 179.0503 -5.72
  180.053 C9[13]CH8FO2+ 1 180.0542 -6.83
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0527 512 17
  121.0442 884 29
  123.0235 29928 999
  124.0267 1736 57
  133.0438 5068 169
  134.0466 424 14
  135.0589 1128 37
  136.0182 372 12
  151.0544 20912 698
  152.0581 1652 55
  161.0383 316 10
  179.0493 26040 869
  180.053 2292 76
//